R/fragments-calculate.R
calculateFragments.RdThis method calculates a-, b-, c-, x-, y- and z-ions produced by fragmentation.
Available methods
The default method with signature sequence = "character" and
object = "missing" calculates the theoretical fragments for a
peptide sequence. It returns a data.frame with the columns
mz, ion, type, pos, z, seq and peptide.
Additional method can be defined that will adapt their behaviour
based on spectra defined in object. See for example the MSnbase
package that implements a method for objects of class
Spectrum2.
character() providing a peptide sequence.
character vector of target ions; possible values:
c("a", "b", "c", "x", "y", "z"). Default is type = c("b", "y").
numeric with a desired charge state; default is 1.
A named numeric vector of used fixed modifications.
The name must correspond to the one-letter-code of the modified amino acid
and the numeric value must represent the mass that should be added to the
original amino accid mass, default: Carbamidomethyl modifications =
c(C = 57.02146). Use Nterm or Cterm as names for modifications that should
be added to the amino respectively carboxyl-terminus.
A named numeric vector of variable modifications.
Depending on the maximum number of modifications (max_mods), all possible
combinations are returned.
A numeric indicating the maximum number of variable modifications allowed on the sequence at once. Does not include fixed modifications. Default value is positive infinity.
list, it has to have two named elments,
namely water and ammonia that contain a character vector
which type of neutral loss should be calculated. Currently
neutral loss on the C terminal "Cterm", at the amino acids
c("D", "E", "S", "T") for "water" (shown with an _) and
c("K", "N", "Q", "R") for "ammonia" (shown with an *) are
supported.
logical(1). If TRUE (default) the used modifications are printed.
Named numeric(). Deprecated modifications parameter.
Will override fixed_modifications but is set to NULL by default. Please
refrain from using it, opt for fixed_modifications instead.
A data.frame showing all the
ions produced by fragmentation with all possible combinations of modifications.
The used variable modifications are displayed in the peptide column through the
use of amino acids followed by the modification within brackets.
Fixed modifications are not displayed.
## General use
calculateFragments(sequence = "ARGSHKATC", type = c("b", "y"), z = 1,
fixed_modifications = c(C = 57), variable_modifications = c(S = 79, Y = 79, T = 79),
max_mods = 2)
#> Fixed modifications used: C=57
#> Variable modifications used: S=79, Y=79, T=79
#> mz ion type pos z seq peptide
#> 1 72.04439 b1 b 1 1 A ARGSHKATC
#> 2 228.14550 b2 b 2 1 AR ARGSHKATC
#> 3 285.16696 b3 b 3 1 ARG ARGSHKATC
#> 4 372.19899 b4 b 4 1 ARGS ARGSHKATC
#> 5 509.25790 b5 b 5 1 ARGSH ARGSHKATC
#> 6 637.35286 b6 b 6 1 ARGSHK ARGSHKATC
#> 7 708.38997 b7 b 7 1 ARGSHKA ARGSHKATC
#> 8 809.43765 b8 b 8 1 ARGSHKAT ARGSHKATC
#> 9 179.02703 y1 y 1 1 C ARGSHKATC
#> 10 280.07471 y2 y 2 1 TC ARGSHKATC
#> 11 351.11182 y3 y 3 1 ATC ARGSHKATC
#> 12 479.20678 y4 y 4 1 KATC ARGSHKATC
#> 13 616.26569 y5 y 5 1 HKATC ARGSHKATC
#> 14 703.29772 y6 y 6 1 SHKATC ARGSHKATC
#> 15 760.31918 y7 y 7 1 GSHKATC ARGSHKATC
#> 16 916.42029 y8 y 8 1 RGSHKATC ARGSHKATC
#> 17 491.24733 b5_ b_ 5 1 ARGSH ARGSHKATC
#> 18 619.34229 b6_ b_ 6 1 ARGSHK ARGSHKATC
#> 19 690.37940 b7_ b_ 7 1 ARGSHKA ARGSHKATC
#> 20 791.42708 b8_ b_ 8 1 ARGSHKAT ARGSHKATC
#> 21 333.10126 y3_ y_ 3 1 ATC ARGSHKATC
#> 22 461.19622 y4_ y_ 4 1 KATC ARGSHKATC
#> 23 598.25513 y5_ y_ 5 1 HKATC ARGSHKATC
#> 24 685.28716 y6_ y_ 6 1 SHKATC ARGSHKATC
#> 25 742.30862 y7_ y_ 7 1 GSHKATC ARGSHKATC
#> 26 898.40973 y8_ y_ 8 1 RGSHKATC ARGSHKATC
#> 27 161.01647 y1_ y_ 1 1 C ARGSHKATC
#> 28 262.06415 y2_ y_ 2 1 TC ARGSHKATC
#> 29 268.14041 b3* b* 3 1 ARG ARGSHKATC
#> 30 355.17244 b4* b* 4 1 ARGS ARGSHKATC
#> 31 492.23135 b5* b* 5 1 ARGSH ARGSHKATC
#> 32 620.32631 b6* b* 6 1 ARGSHK ARGSHKATC
#> 33 691.36342 b7* b* 7 1 ARGSHKA ARGSHKATC
#> 34 792.41110 b8* b* 8 1 ARGSHKAT ARGSHKATC
#> 35 462.18023 y4* y* 4 1 KATC ARGSHKATC
#> 36 599.23914 y5* y* 5 1 HKATC ARGSHKATC
#> 37 686.27117 y6* y* 6 1 SHKATC ARGSHKATC
#> 38 743.29263 y7* y* 7 1 GSHKATC ARGSHKATC
#> 39 899.39374 y8* y* 8 1 RGSHKATC ARGSHKATC
#> 40 72.04439 b1 b 1 1 A ARGS[79]HKATC
#> 41 228.14550 b2 b 2 1 AR ARGS[79]HKATC
#> 42 285.16696 b3 b 3 1 ARG ARGS[79]HKATC
#> 43 451.19899 b4 b 4 1 ARGS ARGS[79]HKATC
#> 44 588.25790 b5 b 5 1 ARGSH ARGS[79]HKATC
#> 45 716.35286 b6 b 6 1 ARGSHK ARGS[79]HKATC
#> 46 787.38997 b7 b 7 1 ARGSHKA ARGS[79]HKATC
#> 47 888.43765 b8 b 8 1 ARGSHKAT ARGS[79]HKATC
#> 48 179.02703 y1 y 1 1 C ARGS[79]HKATC
#> 49 280.07471 y2 y 2 1 TC ARGS[79]HKATC
#> 50 351.11182 y3 y 3 1 ATC ARGS[79]HKATC
#> 51 479.20678 y4 y 4 1 KATC ARGS[79]HKATC
#> 52 616.26569 y5 y 5 1 HKATC ARGS[79]HKATC
#> 53 782.29772 y6 y 6 1 SHKATC ARGS[79]HKATC
#> 54 839.31918 y7 y 7 1 GSHKATC ARGS[79]HKATC
#> 55 995.42029 y8 y 8 1 RGSHKATC ARGS[79]HKATC
#> 56 570.24733 b5_ b_ 5 1 ARGSH ARGS[79]HKATC
#> 57 698.34229 b6_ b_ 6 1 ARGSHK ARGS[79]HKATC
#> 58 769.37940 b7_ b_ 7 1 ARGSHKA ARGS[79]HKATC
#> 59 870.42708 b8_ b_ 8 1 ARGSHKAT ARGS[79]HKATC
#> 60 333.10126 y3_ y_ 3 1 ATC ARGS[79]HKATC
#> 61 461.19622 y4_ y_ 4 1 KATC ARGS[79]HKATC
#> 62 598.25513 y5_ y_ 5 1 HKATC ARGS[79]HKATC
#> 63 764.28716 y6_ y_ 6 1 SHKATC ARGS[79]HKATC
#> 64 821.30862 y7_ y_ 7 1 GSHKATC ARGS[79]HKATC
#> 65 977.40973 y8_ y_ 8 1 RGSHKATC ARGS[79]HKATC
#> 66 161.01647 y1_ y_ 1 1 C ARGS[79]HKATC
#> 67 262.06415 y2_ y_ 2 1 TC ARGS[79]HKATC
#> 68 268.14041 b3* b* 3 1 ARG ARGS[79]HKATC
#> 69 434.17244 b4* b* 4 1 ARGS ARGS[79]HKATC
#> 70 571.23135 b5* b* 5 1 ARGSH ARGS[79]HKATC
#> 71 699.32631 b6* b* 6 1 ARGSHK ARGS[79]HKATC
#> 72 770.36342 b7* b* 7 1 ARGSHKA ARGS[79]HKATC
#> 73 871.41110 b8* b* 8 1 ARGSHKAT ARGS[79]HKATC
#> 74 462.18023 y4* y* 4 1 KATC ARGS[79]HKATC
#> 75 599.23914 y5* y* 5 1 HKATC ARGS[79]HKATC
#> 76 765.27117 y6* y* 6 1 SHKATC ARGS[79]HKATC
#> 77 822.29263 y7* y* 7 1 GSHKATC ARGS[79]HKATC
#> 78 978.39374 y8* y* 8 1 RGSHKATC ARGS[79]HKATC
#> 79 72.04439 b1 b 1 1 A ARGSHKAT[79]C
#> 80 228.14550 b2 b 2 1 AR ARGSHKAT[79]C
#> 81 285.16696 b3 b 3 1 ARG ARGSHKAT[79]C
#> 82 372.19899 b4 b 4 1 ARGS ARGSHKAT[79]C
#> 83 509.25790 b5 b 5 1 ARGSH ARGSHKAT[79]C
#> 84 637.35286 b6 b 6 1 ARGSHK ARGSHKAT[79]C
#> 85 708.38997 b7 b 7 1 ARGSHKA ARGSHKAT[79]C
#> 86 888.43765 b8 b 8 1 ARGSHKAT ARGSHKAT[79]C
#> 87 179.02703 y1 y 1 1 C ARGSHKAT[79]C
#> 88 359.07471 y2 y 2 1 TC ARGSHKAT[79]C
#> 89 430.11182 y3 y 3 1 ATC ARGSHKAT[79]C
#> 90 558.20678 y4 y 4 1 KATC ARGSHKAT[79]C
#> 91 695.26569 y5 y 5 1 HKATC ARGSHKAT[79]C
#> 92 782.29772 y6 y 6 1 SHKATC ARGSHKAT[79]C
#> 93 839.31918 y7 y 7 1 GSHKATC ARGSHKAT[79]C
#> 94 995.42029 y8 y 8 1 RGSHKATC ARGSHKAT[79]C
#> 95 491.24733 b5_ b_ 5 1 ARGSH ARGSHKAT[79]C
#> 96 619.34229 b6_ b_ 6 1 ARGSHK ARGSHKAT[79]C
#> 97 690.37940 b7_ b_ 7 1 ARGSHKA ARGSHKAT[79]C
#> 98 870.42708 b8_ b_ 8 1 ARGSHKAT ARGSHKAT[79]C
#> 99 412.10126 y3_ y_ 3 1 ATC ARGSHKAT[79]C
#> 100 540.19622 y4_ y_ 4 1 KATC ARGSHKAT[79]C
#> 101 677.25513 y5_ y_ 5 1 HKATC ARGSHKAT[79]C
#> 102 764.28716 y6_ y_ 6 1 SHKATC ARGSHKAT[79]C
#> 103 821.30862 y7_ y_ 7 1 GSHKATC ARGSHKAT[79]C
#> 104 977.40973 y8_ y_ 8 1 RGSHKATC ARGSHKAT[79]C
#> 105 161.01647 y1_ y_ 1 1 C ARGSHKAT[79]C
#> 106 341.06415 y2_ y_ 2 1 TC ARGSHKAT[79]C
#> 107 268.14041 b3* b* 3 1 ARG ARGSHKAT[79]C
#> 108 355.17244 b4* b* 4 1 ARGS ARGSHKAT[79]C
#> 109 492.23135 b5* b* 5 1 ARGSH ARGSHKAT[79]C
#> 110 620.32631 b6* b* 6 1 ARGSHK ARGSHKAT[79]C
#> 111 691.36342 b7* b* 7 1 ARGSHKA ARGSHKAT[79]C
#> 112 871.41110 b8* b* 8 1 ARGSHKAT ARGSHKAT[79]C
#> 113 541.18023 y4* y* 4 1 KATC ARGSHKAT[79]C
#> 114 678.23914 y5* y* 5 1 HKATC ARGSHKAT[79]C
#> 115 765.27117 y6* y* 6 1 SHKATC ARGSHKAT[79]C
#> 116 822.29263 y7* y* 7 1 GSHKATC ARGSHKAT[79]C
#> 117 978.39374 y8* y* 8 1 RGSHKATC ARGSHKAT[79]C
#> 118 72.04439 b1 b 1 1 A ARGS[79]HKAT[79]C
#> 119 228.14550 b2 b 2 1 AR ARGS[79]HKAT[79]C
#> 120 285.16696 b3 b 3 1 ARG ARGS[79]HKAT[79]C
#> 121 451.19899 b4 b 4 1 ARGS ARGS[79]HKAT[79]C
#> 122 588.25790 b5 b 5 1 ARGSH ARGS[79]HKAT[79]C
#> 123 716.35286 b6 b 6 1 ARGSHK ARGS[79]HKAT[79]C
#> 124 787.38997 b7 b 7 1 ARGSHKA ARGS[79]HKAT[79]C
#> 125 967.43765 b8 b 8 1 ARGSHKAT ARGS[79]HKAT[79]C
#> 126 179.02703 y1 y 1 1 C ARGS[79]HKAT[79]C
#> 127 359.07471 y2 y 2 1 TC ARGS[79]HKAT[79]C
#> 128 430.11182 y3 y 3 1 ATC ARGS[79]HKAT[79]C
#> 129 558.20678 y4 y 4 1 KATC ARGS[79]HKAT[79]C
#> 130 695.26569 y5 y 5 1 HKATC ARGS[79]HKAT[79]C
#> 131 861.29772 y6 y 6 1 SHKATC ARGS[79]HKAT[79]C
#> 132 918.31918 y7 y 7 1 GSHKATC ARGS[79]HKAT[79]C
#> 133 1074.42029 y8 y 8 1 RGSHKATC ARGS[79]HKAT[79]C
#> 134 570.24733 b5_ b_ 5 1 ARGSH ARGS[79]HKAT[79]C
#> 135 698.34229 b6_ b_ 6 1 ARGSHK ARGS[79]HKAT[79]C
#> 136 769.37940 b7_ b_ 7 1 ARGSHKA ARGS[79]HKAT[79]C
#> 137 949.42708 b8_ b_ 8 1 ARGSHKAT ARGS[79]HKAT[79]C
#> 138 412.10126 y3_ y_ 3 1 ATC ARGS[79]HKAT[79]C
#> 139 540.19622 y4_ y_ 4 1 KATC ARGS[79]HKAT[79]C
#> 140 677.25513 y5_ y_ 5 1 HKATC ARGS[79]HKAT[79]C
#> 141 843.28716 y6_ y_ 6 1 SHKATC ARGS[79]HKAT[79]C
#> 142 900.30862 y7_ y_ 7 1 GSHKATC ARGS[79]HKAT[79]C
#> 143 1056.40973 y8_ y_ 8 1 RGSHKATC ARGS[79]HKAT[79]C
#> 144 161.01647 y1_ y_ 1 1 C ARGS[79]HKAT[79]C
#> 145 341.06415 y2_ y_ 2 1 TC ARGS[79]HKAT[79]C
#> 146 268.14041 b3* b* 3 1 ARG ARGS[79]HKAT[79]C
#> 147 434.17244 b4* b* 4 1 ARGS ARGS[79]HKAT[79]C
#> 148 571.23135 b5* b* 5 1 ARGSH ARGS[79]HKAT[79]C
#> 149 699.32631 b6* b* 6 1 ARGSHK ARGS[79]HKAT[79]C
#> 150 770.36342 b7* b* 7 1 ARGSHKA ARGS[79]HKAT[79]C
#> 151 950.41110 b8* b* 8 1 ARGSHKAT ARGS[79]HKAT[79]C
#> 152 541.18023 y4* y* 4 1 KATC ARGS[79]HKAT[79]C
#> 153 678.23914 y5* y* 5 1 HKATC ARGS[79]HKAT[79]C
#> 154 844.27117 y6* y* 6 1 SHKATC ARGS[79]HKAT[79]C
#> 155 901.29263 y7* y* 7 1 GSHKATC ARGS[79]HKAT[79]C
#> 156 1057.39374 y8* y* 8 1 RGSHKATC ARGS[79]HKAT[79]C
## calculate fragments for ACE with default modification
calculateFragments("ACE", fixed_modifications = c(C = 57.02146))
#> Fixed modifications used: C=57.02146
#> Variable modifications used: None
#> mz ion type pos z seq peptide
#> 1 72.04439 b1 b 1 1 A ACE
#> 2 232.07504 b2 b 2 1 AC ACE
#> 3 148.06043 y1 y 1 1 E ACE
#> 4 308.09108 y2 y 2 1 CE ACE
#> 5 130.04987 y1_ y_ 1 1 E ACE
#> 6 290.08052 y2_ y_ 2 1 CE ACE
#' ## calculate fragments for ACE with an added variable modification
calculateFragments("ACE", variable_modifications = c(A = 43.25))
#> Fixed modifications used: C=57.02146
#> Variable modifications used: A=43.25
#> mz ion type pos z seq peptide
#> 1 72.04439 b1 b 1 1 A ACE
#> 2 232.07504 b2 b 2 1 AC ACE
#> 3 148.06043 y1 y 1 1 E ACE
#> 4 308.09108 y2 y 2 1 CE ACE
#> 5 130.04987 y1_ y_ 1 1 E ACE
#> 6 290.08052 y2_ y_ 2 1 CE ACE
#> 7 115.29439 b1 b 1 1 A A[43.25]CE
#> 8 275.32504 b2 b 2 1 AC A[43.25]CE
#> 9 148.06043 y1 y 1 1 E A[43.25]CE
#> 10 308.09108 y2 y 2 1 CE A[43.25]CE
#> 11 130.04987 y1_ y_ 1 1 E A[43.25]CE
#> 12 290.08052 y2_ y_ 2 1 CE A[43.25]CE
## calculate fragments for ACE with an added N-terminal modification
calculateFragments("ACE", fixed_modifications = c(C = 57.02146, Nterm = 229.1629))
#> Fixed modifications used: C=57.02146, Nterm=229.1629
#> Variable modifications used: None
#> mz ion type pos z seq peptide
#> 1 301.2073 b1 b 1 1 A ACE
#> 2 461.2379 b2 b 2 1 AC ACE
#> 3 148.0604 y1 y 1 1 E ACE
#> 4 308.0911 y2 y 2 1 CE ACE
#> 5 130.0499 y1_ y_ 1 1 E ACE
#> 6 290.0805 y2_ y_ 2 1 CE ACE
## calculate fragments for ACE without any modifications
calculateFragments("ACE", fixed_modifications = NULL)
#> Fixed modifications used: None
#> Variable modifications used: None
#> mz ion type pos z seq peptide
#> 1 72.04439 b1 b 1 1 A ACE
#> 2 175.05358 b2 b 2 1 AC ACE
#> 3 148.06043 y1 y 1 1 E ACE
#> 4 251.06962 y2 y 2 1 CE ACE
#> 5 130.04987 y1_ y_ 1 1 E ACE
#> 6 233.05906 y2_ y_ 2 1 CE ACE
calculateFragments("VESITARHGEVLQLRPK",
type = c("a", "b", "c", "x", "y", "z"),
z = 1:2)
#> Fixed modifications used: C=57.02146
#> Variable modifications used: None
#> mz ion type pos z seq peptide
#> 1 72.08077 a1 a 1 1 V VESITARHGEVLQLRPK
#> 2 36.54402 a1 a 1 2 V VESITARHGEVLQLRPK
#> 3 201.12336 a2 a 2 1 VE VESITARHGEVLQLRPK
#> 4 101.06532 a2 a 2 2 VE VESITARHGEVLQLRPK
#> 5 288.15539 a3 a 3 1 VES VESITARHGEVLQLRPK
#> 6 144.58133 a3 a 3 2 VES VESITARHGEVLQLRPK
#> 7 401.23945 a4 a 4 1 VESI VESITARHGEVLQLRPK
#> 8 201.12336 a4 a 4 2 VESI VESITARHGEVLQLRPK
#> 9 502.28713 a5 a 5 1 VESIT VESITARHGEVLQLRPK
#> 10 251.64720 a5 a 5 2 VESIT VESITARHGEVLQLRPK
#> 11 573.32424 a6 a 6 1 VESITA VESITARHGEVLQLRPK
#> 12 287.16576 a6 a 6 2 VESITA VESITARHGEVLQLRPK
#> 13 729.42535 a7 a 7 1 VESITAR VESITARHGEVLQLRPK
#> 14 365.21631 a7 a 7 2 VESITAR VESITARHGEVLQLRPK
#> 15 866.48426 a8 a 8 1 VESITARH VESITARHGEVLQLRPK
#> 16 433.74577 a8 a 8 2 VESITARH VESITARHGEVLQLRPK
#> 17 923.50572 a9 a 9 1 VESITARHG VESITARHGEVLQLRPK
#> 18 462.25650 a9 a 9 2 VESITARHG VESITARHGEVLQLRPK
#> 19 1052.54831 a10 a 10 1 VESITARHGE VESITARHGEVLQLRPK
#> 20 526.77779 a10 a 10 2 VESITARHGE VESITARHGEVLQLRPK
#> 21 1151.61672 a11 a 11 1 VESITARHGEV VESITARHGEVLQLRPK
#> 22 576.31200 a11 a 11 2 VESITARHGEV VESITARHGEVLQLRPK
#> 23 1264.70078 a12 a 12 1 VESITARHGEVL VESITARHGEVLQLRPK
#> 24 632.85403 a12 a 12 2 VESITARHGEVL VESITARHGEVLQLRPK
#> 25 1392.75936 a13 a 13 1 VESITARHGEVLQ VESITARHGEVLQLRPK
#> 26 696.88332 a13 a 13 2 VESITARHGEVLQ VESITARHGEVLQLRPK
#> 27 1505.84342 a14 a 14 1 VESITARHGEVLQL VESITARHGEVLQLRPK
#> 28 753.42535 a14 a 14 2 VESITARHGEVLQL VESITARHGEVLQLRPK
#> 29 1661.94453 a15 a 15 1 VESITARHGEVLQLR VESITARHGEVLQLRPK
#> 30 831.47590 a15 a 15 2 VESITARHGEVLQLR VESITARHGEVLQLRPK
#> 31 1758.99729 a16 a 16 1 VESITARHGEVLQLRP VESITARHGEVLQLRPK
#> 32 880.00228 a16 a 16 2 VESITARHGEVLQLRP VESITARHGEVLQLRPK
#> 33 100.07569 b1 b 1 1 V VESITARHGEVLQLRPK
#> 34 50.54148 b1 b 1 2 V VESITARHGEVLQLRPK
#> 35 229.11828 b2 b 2 1 VE VESITARHGEVLQLRPK
#> 36 115.06278 b2 b 2 2 VE VESITARHGEVLQLRPK
#> 37 316.15031 b3 b 3 1 VES VESITARHGEVLQLRPK
#> 38 158.57879 b3 b 3 2 VES VESITARHGEVLQLRPK
#> 39 429.23437 b4 b 4 1 VESI VESITARHGEVLQLRPK
#> 40 215.12082 b4 b 4 2 VESI VESITARHGEVLQLRPK
#> 41 530.28205 b5 b 5 1 VESIT VESITARHGEVLQLRPK
#> 42 265.64466 b5 b 5 2 VESIT VESITARHGEVLQLRPK
#> 43 601.31916 b6 b 6 1 VESITA VESITARHGEVLQLRPK
#> 44 301.16322 b6 b 6 2 VESITA VESITARHGEVLQLRPK
#> 45 757.42027 b7 b 7 1 VESITAR VESITARHGEVLQLRPK
#> 46 379.21377 b7 b 7 2 VESITAR VESITARHGEVLQLRPK
#> 47 894.47918 b8 b 8 1 VESITARH VESITARHGEVLQLRPK
#> 48 447.74323 b8 b 8 2 VESITARH VESITARHGEVLQLRPK
#> 49 951.50064 b9 b 9 1 VESITARHG VESITARHGEVLQLRPK
#> 50 476.25396 b9 b 9 2 VESITARHG VESITARHGEVLQLRPK
#> 51 1080.54323 b10 b 10 1 VESITARHGE VESITARHGEVLQLRPK
#> 52 540.77525 b10 b 10 2 VESITARHGE VESITARHGEVLQLRPK
#> 53 1179.61164 b11 b 11 1 VESITARHGEV VESITARHGEVLQLRPK
#> 54 590.30946 b11 b 11 2 VESITARHGEV VESITARHGEVLQLRPK
#> 55 1292.69570 b12 b 12 1 VESITARHGEVL VESITARHGEVLQLRPK
#> 56 646.85149 b12 b 12 2 VESITARHGEVL VESITARHGEVLQLRPK
#> 57 1420.75428 b13 b 13 1 VESITARHGEVLQ VESITARHGEVLQLRPK
#> 58 710.88078 b13 b 13 2 VESITARHGEVLQ VESITARHGEVLQLRPK
#> 59 1533.83834 b14 b 14 1 VESITARHGEVLQL VESITARHGEVLQLRPK
#> 60 767.42281 b14 b 14 2 VESITARHGEVLQL VESITARHGEVLQLRPK
#> 61 1689.93945 b15 b 15 1 VESITARHGEVLQLR VESITARHGEVLQLRPK
#> 62 845.47336 b15 b 15 2 VESITARHGEVLQLR VESITARHGEVLQLRPK
#> 63 1786.99221 b16 b 16 1 VESITARHGEVLQLRP VESITARHGEVLQLRPK
#> 64 893.99974 b16 b 16 2 VESITARHGEVLQLRP VESITARHGEVLQLRPK
#> 65 117.10224 c1 c 1 1 V VESITARHGEVLQLRPK
#> 66 59.05476 c1 c 1 2 V VESITARHGEVLQLRPK
#> 67 246.14482 c2 c 2 1 VE VESITARHGEVLQLRPK
#> 68 123.57605 c2 c 2 2 VE VESITARHGEVLQLRPK
#> 69 333.17685 c3 c 3 1 VES VESITARHGEVLQLRPK
#> 70 167.09207 c3 c 3 2 VES VESITARHGEVLQLRPK
#> 71 446.26091 c4 c 4 1 VESI VESITARHGEVLQLRPK
#> 72 223.63410 c4 c 4 2 VESI VESITARHGEVLQLRPK
#> 73 547.30860 c5 c 5 1 VESIT VESITARHGEVLQLRPK
#> 74 274.15794 c5 c 5 2 VESIT VESITARHGEVLQLRPK
#> 75 618.34571 c6 c 6 1 VESITA VESITARHGEVLQLRPK
#> 76 309.67649 c6 c 6 2 VESITA VESITARHGEVLQLRPK
#> 77 774.44682 c7 c 7 1 VESITAR VESITARHGEVLQLRPK
#> 78 387.72705 c7 c 7 2 VESITAR VESITARHGEVLQLRPK
#> 79 911.50573 c8 c 8 1 VESITARH VESITARHGEVLQLRPK
#> 80 456.25650 c8 c 8 2 VESITARH VESITARHGEVLQLRPK
#> 81 968.52719 c9 c 9 1 VESITARHG VESITARHGEVLQLRPK
#> 82 484.76723 c9 c 9 2 VESITARHG VESITARHGEVLQLRPK
#> 83 1097.56977 c10 c 10 1 VESITARHGE VESITARHGEVLQLRPK
#> 84 549.28853 c10 c 10 2 VESITARHGE VESITARHGEVLQLRPK
#> 85 1196.63819 c11 c 11 1 VESITARHGEV VESITARHGEVLQLRPK
#> 86 598.82273 c11 c 11 2 VESITARHGEV VESITARHGEVLQLRPK
#> 87 1309.72224 c12 c 12 1 VESITARHGEVL VESITARHGEVLQLRPK
#> 88 655.36476 c12 c 12 2 VESITARHGEVL VESITARHGEVLQLRPK
#> 89 1437.78083 c13 c 13 1 VESITARHGEVLQ VESITARHGEVLQLRPK
#> 90 719.39405 c13 c 13 2 VESITARHGEVLQ VESITARHGEVLQLRPK
#> 91 1550.86488 c14 c 14 1 VESITARHGEVLQL VESITARHGEVLQLRPK
#> 92 775.93608 c14 c 14 2 VESITARHGEVLQL VESITARHGEVLQLRPK
#> 93 1706.96600 c15 c 15 1 VESITARHGEVLQLR VESITARHGEVLQLRPK
#> 94 853.98664 c15 c 15 2 VESITARHGEVLQLR VESITARHGEVLQLRPK
#> 95 1804.01876 c16 c 16 1 VESITARHGEVLQLRP VESITARHGEVLQLRPK
#> 96 902.51302 c16 c 16 2 VESITARHGEVLQLRP VESITARHGEVLQLRPK
#> 97 173.09207 x1 x 1 1 K VESITARHGEVLQLRPK
#> 98 87.04967 x1 x 1 2 K VESITARHGEVLQLRPK
#> 99 270.14483 x2 x 2 1 PK VESITARHGEVLQLRPK
#> 100 135.57605 x2 x 2 2 PK VESITARHGEVLQLRPK
#> 101 426.24594 x3 x 3 1 RPK VESITARHGEVLQLRPK
#> 102 213.62661 x3 x 3 2 RPK VESITARHGEVLQLRPK
#> 103 539.33000 x4 x 4 1 LRPK VESITARHGEVLQLRPK
#> 104 270.16864 x4 x 4 2 LRPK VESITARHGEVLQLRPK
#> 105 667.38858 x5 x 5 1 QLRPK VESITARHGEVLQLRPK
#> 106 334.19793 x5 x 5 2 QLRPK VESITARHGEVLQLRPK
#> 107 780.47264 x6 x 6 1 LQLRPK VESITARHGEVLQLRPK
#> 108 390.73996 x6 x 6 2 LQLRPK VESITARHGEVLQLRPK
#> 109 879.54105 x7 x 7 1 VLQLRPK VESITARHGEVLQLRPK
#> 110 440.27416 x7 x 7 2 VLQLRPK VESITARHGEVLQLRPK
#> 111 1008.58364 x8 x 8 1 EVLQLRPK VESITARHGEVLQLRPK
#> 112 504.79546 x8 x 8 2 EVLQLRPK VESITARHGEVLQLRPK
#> 113 1065.60510 x9 x 9 1 GEVLQLRPK VESITARHGEVLQLRPK
#> 114 533.30619 x9 x 9 2 GEVLQLRPK VESITARHGEVLQLRPK
#> 115 1202.66401 x10 x 10 1 HGEVLQLRPK VESITARHGEVLQLRPK
#> 116 601.83564 x10 x 10 2 HGEVLQLRPK VESITARHGEVLQLRPK
#> 117 1358.76512 x11 x 11 1 RHGEVLQLRPK VESITARHGEVLQLRPK
#> 118 679.88620 x11 x 11 2 RHGEVLQLRPK VESITARHGEVLQLRPK
#> 119 1429.80223 x12 x 12 1 ARHGEVLQLRPK VESITARHGEVLQLRPK
#> 120 715.40475 x12 x 12 2 ARHGEVLQLRPK VESITARHGEVLQLRPK
#> 121 1530.84991 x13 x 13 1 TARHGEVLQLRPK VESITARHGEVLQLRPK
#> 122 765.92859 x13 x 13 2 TARHGEVLQLRPK VESITARHGEVLQLRPK
#> 123 1643.93397 x14 x 14 1 ITARHGEVLQLRPK VESITARHGEVLQLRPK
#> 124 822.47062 x14 x 14 2 ITARHGEVLQLRPK VESITARHGEVLQLRPK
#> 125 1730.96600 x15 x 15 1 SITARHGEVLQLRPK VESITARHGEVLQLRPK
#> 126 865.98664 x15 x 15 2 SITARHGEVLQLRPK VESITARHGEVLQLRPK
#> 127 1860.00859 x16 x 16 1 ESITARHGEVLQLRPK VESITARHGEVLQLRPK
#> 128 930.50793 x16 x 16 2 ESITARHGEVLQLRPK VESITARHGEVLQLRPK
#> 129 147.11280 y1 y 1 1 K VESITARHGEVLQLRPK
#> 130 74.06004 y1 y 1 2 K VESITARHGEVLQLRPK
#> 131 244.16556 y2 y 2 1 PK VESITARHGEVLQLRPK
#> 132 122.58642 y2 y 2 2 PK VESITARHGEVLQLRPK
#> 133 400.26667 y3 y 3 1 RPK VESITARHGEVLQLRPK
#> 134 200.63697 y3 y 3 2 RPK VESITARHGEVLQLRPK
#> 135 513.35073 y4 y 4 1 LRPK VESITARHGEVLQLRPK
#> 136 257.17900 y4 y 4 2 LRPK VESITARHGEVLQLRPK
#> 137 641.40931 y5 y 5 1 QLRPK VESITARHGEVLQLRPK
#> 138 321.20829 y5 y 5 2 QLRPK VESITARHGEVLQLRPK
#> 139 754.49337 y6 y 6 1 LQLRPK VESITARHGEVLQLRPK
#> 140 377.75032 y6 y 6 2 LQLRPK VESITARHGEVLQLRPK
#> 141 853.56178 y7 y 7 1 VLQLRPK VESITARHGEVLQLRPK
#> 142 427.28453 y7 y 7 2 VLQLRPK VESITARHGEVLQLRPK
#> 143 982.60437 y8 y 8 1 EVLQLRPK VESITARHGEVLQLRPK
#> 144 491.80582 y8 y 8 2 EVLQLRPK VESITARHGEVLQLRPK
#> 145 1039.62583 y9 y 9 1 GEVLQLRPK VESITARHGEVLQLRPK
#> 146 520.31655 y9 y 9 2 GEVLQLRPK VESITARHGEVLQLRPK
#> 147 1176.68474 y10 y 10 1 HGEVLQLRPK VESITARHGEVLQLRPK
#> 148 588.84601 y10 y 10 2 HGEVLQLRPK VESITARHGEVLQLRPK
#> 149 1332.78585 y11 y 11 1 RHGEVLQLRPK VESITARHGEVLQLRPK
#> 150 666.89656 y11 y 11 2 RHGEVLQLRPK VESITARHGEVLQLRPK
#> 151 1403.82296 y12 y 12 1 ARHGEVLQLRPK VESITARHGEVLQLRPK
#> 152 702.41512 y12 y 12 2 ARHGEVLQLRPK VESITARHGEVLQLRPK
#> 153 1504.87064 y13 y 13 1 TARHGEVLQLRPK VESITARHGEVLQLRPK
#> 154 752.93896 y13 y 13 2 TARHGEVLQLRPK VESITARHGEVLQLRPK
#> 155 1617.95470 y14 y 14 1 ITARHGEVLQLRPK VESITARHGEVLQLRPK
#> 156 809.48099 y14 y 14 2 ITARHGEVLQLRPK VESITARHGEVLQLRPK
#> 157 1704.98673 y15 y 15 1 SITARHGEVLQLRPK VESITARHGEVLQLRPK
#> 158 852.99700 y15 y 15 2 SITARHGEVLQLRPK VESITARHGEVLQLRPK
#> 159 1834.02932 y16 y 16 1 ESITARHGEVLQLRPK VESITARHGEVLQLRPK
#> 160 917.51830 y16 y 16 2 ESITARHGEVLQLRPK VESITARHGEVLQLRPK
#> 161 130.08625 z1 z 1 1 K VESITARHGEVLQLRPK
#> 162 65.54676 z1 z 1 2 K VESITARHGEVLQLRPK
#> 163 227.13901 z2 z 2 1 PK VESITARHGEVLQLRPK
#> 164 114.07314 z2 z 2 2 PK VESITARHGEVLQLRPK
#> 165 383.24012 z3 z 3 1 RPK VESITARHGEVLQLRPK
#> 166 192.12370 z3 z 3 2 RPK VESITARHGEVLQLRPK
#> 167 496.32418 z4 z 4 1 LRPK VESITARHGEVLQLRPK
#> 168 248.66573 z4 z 4 2 LRPK VESITARHGEVLQLRPK
#> 169 624.38276 z5 z 5 1 QLRPK VESITARHGEVLQLRPK
#> 170 312.69502 z5 z 5 2 QLRPK VESITARHGEVLQLRPK
#> 171 737.46682 z6 z 6 1 LQLRPK VESITARHGEVLQLRPK
#> 172 369.23705 z6 z 6 2 LQLRPK VESITARHGEVLQLRPK
#> 173 836.53523 z7 z 7 1 VLQLRPK VESITARHGEVLQLRPK
#> 174 418.77125 z7 z 7 2 VLQLRPK VESITARHGEVLQLRPK
#> 175 965.57782 z8 z 8 1 EVLQLRPK VESITARHGEVLQLRPK
#> 176 483.29255 z8 z 8 2 EVLQLRPK VESITARHGEVLQLRPK
#> 177 1022.59928 z9 z 9 1 GEVLQLRPK VESITARHGEVLQLRPK
#> 178 511.80328 z9 z 9 2 GEVLQLRPK VESITARHGEVLQLRPK
#> 179 1159.65819 z10 z 10 1 HGEVLQLRPK VESITARHGEVLQLRPK
#> 180 580.33273 z10 z 10 2 HGEVLQLRPK VESITARHGEVLQLRPK
#> 181 1315.75930 z11 z 11 1 RHGEVLQLRPK VESITARHGEVLQLRPK
#> 182 658.38329 z11 z 11 2 RHGEVLQLRPK VESITARHGEVLQLRPK
#> 183 1386.79641 z12 z 12 1 ARHGEVLQLRPK VESITARHGEVLQLRPK
#> 184 693.90184 z12 z 12 2 ARHGEVLQLRPK VESITARHGEVLQLRPK
#> 185 1487.84409 z13 z 13 1 TARHGEVLQLRPK VESITARHGEVLQLRPK
#> 186 744.42568 z13 z 13 2 TARHGEVLQLRPK VESITARHGEVLQLRPK
#> 187 1600.92815 z14 z 14 1 ITARHGEVLQLRPK VESITARHGEVLQLRPK
#> 188 800.96771 z14 z 14 2 ITARHGEVLQLRPK VESITARHGEVLQLRPK
#> 189 1687.96018 z15 z 15 1 SITARHGEVLQLRPK VESITARHGEVLQLRPK
#> 190 844.48373 z15 z 15 2 SITARHGEVLQLRPK VESITARHGEVLQLRPK
#> 191 1817.00277 z16 z 16 1 ESITARHGEVLQLRPK VESITARHGEVLQLRPK
#> 192 909.00502 z16 z 16 2 ESITARHGEVLQLRPK VESITARHGEVLQLRPK
#> 193 383.22889 a4_ a_ 4 1 VESI VESITARHGEVLQLRPK
#> 194 192.11808 a4_ a_ 4 2 VESI VESITARHGEVLQLRPK
#> 195 484.27657 a5_ a_ 5 1 VESIT VESITARHGEVLQLRPK
#> 196 242.64192 a5_ a_ 5 2 VESIT VESITARHGEVLQLRPK
#> 197 555.31368 a6_ a_ 6 1 VESITA VESITARHGEVLQLRPK
#> 198 278.16048 a6_ a_ 6 2 VESITA VESITARHGEVLQLRPK
#> 199 711.41479 a7_ a_ 7 1 VESITAR VESITARHGEVLQLRPK
#> 200 356.21103 a7_ a_ 7 2 VESITAR VESITARHGEVLQLRPK
#> 201 848.47370 a8_ a_ 8 1 VESITARH VESITARHGEVLQLRPK
#> 202 424.74049 a8_ a_ 8 2 VESITARH VESITARHGEVLQLRPK
#> 203 905.49516 a9_ a_ 9 1 VESITARHG VESITARHGEVLQLRPK
#> 204 453.25122 a9_ a_ 9 2 VESITARHG VESITARHGEVLQLRPK
#> 205 1034.53775 a10_ a_ 10 1 VESITARHGE VESITARHGEVLQLRPK
#> 206 517.77251 a10_ a_ 10 2 VESITARHGE VESITARHGEVLQLRPK
#> 207 1133.60616 a11_ a_ 11 1 VESITARHGEV VESITARHGEVLQLRPK
#> 208 567.30672 a11_ a_ 11 2 VESITARHGEV VESITARHGEVLQLRPK
#> 209 1246.69022 a12_ a_ 12 1 VESITARHGEVL VESITARHGEVLQLRPK
#> 210 623.84875 a12_ a_ 12 2 VESITARHGEVL VESITARHGEVLQLRPK
#> 211 1374.74880 a13_ a_ 13 1 VESITARHGEVLQ VESITARHGEVLQLRPK
#> 212 687.87804 a13_ a_ 13 2 VESITARHGEVLQ VESITARHGEVLQLRPK
#> 213 1487.83286 a14_ a_ 14 1 VESITARHGEVLQL VESITARHGEVLQLRPK
#> 214 744.42007 a14_ a_ 14 2 VESITARHGEVLQL VESITARHGEVLQLRPK
#> 215 1643.93397 a15_ a_ 15 1 VESITARHGEVLQLR VESITARHGEVLQLRPK
#> 216 822.47062 a15_ a_ 15 2 VESITARHGEVLQLR VESITARHGEVLQLRPK
#> 217 1740.98673 a16_ a_ 16 1 VESITARHGEVLQLRP VESITARHGEVLQLRPK
#> 218 870.99700 a16_ a_ 16 2 VESITARHGEVLQLRP VESITARHGEVLQLRPK
#> 219 411.22380 b4_ b_ 4 1 VESI VESITARHGEVLQLRPK
#> 220 206.11554 b4_ b_ 4 2 VESI VESITARHGEVLQLRPK
#> 221 512.27148 b5_ b_ 5 1 VESIT VESITARHGEVLQLRPK
#> 222 256.63938 b5_ b_ 5 2 VESIT VESITARHGEVLQLRPK
#> 223 583.30859 b6_ b_ 6 1 VESITA VESITARHGEVLQLRPK
#> 224 292.15793 b6_ b_ 6 2 VESITA VESITARHGEVLQLRPK
#> 225 739.40970 b7_ b_ 7 1 VESITAR VESITARHGEVLQLRPK
#> 226 370.20849 b7_ b_ 7 2 VESITAR VESITARHGEVLQLRPK
#> 227 876.46861 b8_ b_ 8 1 VESITARH VESITARHGEVLQLRPK
#> 228 438.73794 b8_ b_ 8 2 VESITARH VESITARHGEVLQLRPK
#> 229 933.49007 b9_ b_ 9 1 VESITARHG VESITARHGEVLQLRPK
#> 230 467.24867 b9_ b_ 9 2 VESITARHG VESITARHGEVLQLRPK
#> 231 1062.53266 b10_ b_ 10 1 VESITARHGE VESITARHGEVLQLRPK
#> 232 531.76997 b10_ b_ 10 2 VESITARHGE VESITARHGEVLQLRPK
#> 233 1161.60107 b11_ b_ 11 1 VESITARHGEV VESITARHGEVLQLRPK
#> 234 581.30417 b11_ b_ 11 2 VESITARHGEV VESITARHGEVLQLRPK
#> 235 1274.68513 b12_ b_ 12 1 VESITARHGEVL VESITARHGEVLQLRPK
#> 236 637.84620 b12_ b_ 12 2 VESITARHGEVL VESITARHGEVLQLRPK
#> 237 1402.74371 b13_ b_ 13 1 VESITARHGEVLQ VESITARHGEVLQLRPK
#> 238 701.87549 b13_ b_ 13 2 VESITARHGEVLQ VESITARHGEVLQLRPK
#> 239 1515.82777 b14_ b_ 14 1 VESITARHGEVLQL VESITARHGEVLQLRPK
#> 240 758.41752 b14_ b_ 14 2 VESITARHGEVLQL VESITARHGEVLQLRPK
#> 241 1671.92888 b15_ b_ 15 1 VESITARHGEVLQLR VESITARHGEVLQLRPK
#> 242 836.46808 b15_ b_ 15 2 VESITARHGEVLQLR VESITARHGEVLQLRPK
#> 243 1768.98164 b16_ b_ 16 1 VESITARHGEVLQLRP VESITARHGEVLQLRPK
#> 244 884.99446 b16_ b_ 16 2 VESITARHGEVLQLRP VESITARHGEVLQLRPK
#> 245 428.25035 c4_ c_ 4 1 VESI VESITARHGEVLQLRPK
#> 246 214.62881 c4_ c_ 4 2 VESI VESITARHGEVLQLRPK
#> 247 529.29803 c5_ c_ 5 1 VESIT VESITARHGEVLQLRPK
#> 248 265.15265 c5_ c_ 5 2 VESIT VESITARHGEVLQLRPK
#> 249 600.33514 c6_ c_ 6 1 VESITA VESITARHGEVLQLRPK
#> 250 300.67121 c6_ c_ 6 2 VESITA VESITARHGEVLQLRPK
#> 251 756.43625 c7_ c_ 7 1 VESITAR VESITARHGEVLQLRPK
#> 252 378.72176 c7_ c_ 7 2 VESITAR VESITARHGEVLQLRPK
#> 253 893.49516 c8_ c_ 8 1 VESITARH VESITARHGEVLQLRPK
#> 254 447.25122 c8_ c_ 8 2 VESITARH VESITARHGEVLQLRPK
#> 255 950.51662 c9_ c_ 9 1 VESITARHG VESITARHGEVLQLRPK
#> 256 475.76195 c9_ c_ 9 2 VESITARHG VESITARHGEVLQLRPK
#> 257 1079.55921 c10_ c_ 10 1 VESITARHGE VESITARHGEVLQLRPK
#> 258 540.28324 c10_ c_ 10 2 VESITARHGE VESITARHGEVLQLRPK
#> 259 1178.62762 c11_ c_ 11 1 VESITARHGEV VESITARHGEVLQLRPK
#> 260 589.81745 c11_ c_ 11 2 VESITARHGEV VESITARHGEVLQLRPK
#> 261 1291.71168 c12_ c_ 12 1 VESITARHGEVL VESITARHGEVLQLRPK
#> 262 646.35948 c12_ c_ 12 2 VESITARHGEVL VESITARHGEVLQLRPK
#> 263 1419.77026 c13_ c_ 13 1 VESITARHGEVLQ VESITARHGEVLQLRPK
#> 264 710.38877 c13_ c_ 13 2 VESITARHGEVLQ VESITARHGEVLQLRPK
#> 265 1532.85432 c14_ c_ 14 1 VESITARHGEVLQL VESITARHGEVLQLRPK
#> 266 766.93080 c14_ c_ 14 2 VESITARHGEVLQL VESITARHGEVLQLRPK
#> 267 1688.95543 c15_ c_ 15 1 VESITARHGEVLQLR VESITARHGEVLQLRPK
#> 268 844.98135 c15_ c_ 15 2 VESITARHGEVLQLR VESITARHGEVLQLRPK
#> 269 1786.00819 c16_ c_ 16 1 VESITARHGEVLQLRP VESITARHGEVLQLRPK
#> 270 893.50773 c16_ c_ 16 2 VESITARHGEVLQLRP VESITARHGEVLQLRPK
#> 271 990.57307 x8_ x_ 8 1 EVLQLRPK VESITARHGEVLQLRPK
#> 272 495.79017 x8_ x_ 8 2 EVLQLRPK VESITARHGEVLQLRPK
#> 273 1625.92340 x14_ x_ 14 1 ITARHGEVLQLRPK VESITARHGEVLQLRPK
#> 274 813.46534 x14_ x_ 14 2 ITARHGEVLQLRPK VESITARHGEVLQLRPK
#> 275 1712.95543 x15_ x_ 15 1 SITARHGEVLQLRPK VESITARHGEVLQLRPK
#> 276 856.98135 x15_ x_ 15 2 SITARHGEVLQLRPK VESITARHGEVLQLRPK
#> 277 1841.99802 x16_ x_ 16 1 ESITARHGEVLQLRPK VESITARHGEVLQLRPK
#> 278 921.50265 x16_ x_ 16 2 ESITARHGEVLQLRPK VESITARHGEVLQLRPK
#> 279 964.59381 y8_ y_ 8 1 EVLQLRPK VESITARHGEVLQLRPK
#> 280 482.80054 y8_ y_ 8 2 EVLQLRPK VESITARHGEVLQLRPK
#> 281 1599.94414 y14_ y_ 14 1 ITARHGEVLQLRPK VESITARHGEVLQLRPK
#> 282 800.47571 y14_ y_ 14 2 ITARHGEVLQLRPK VESITARHGEVLQLRPK
#> 283 1686.97617 y15_ y_ 15 1 SITARHGEVLQLRPK VESITARHGEVLQLRPK
#> 284 843.99172 y15_ y_ 15 2 SITARHGEVLQLRPK VESITARHGEVLQLRPK
#> 285 1816.01876 y16_ y_ 16 1 ESITARHGEVLQLRPK VESITARHGEVLQLRPK
#> 286 908.51302 y16_ y_ 16 2 ESITARHGEVLQLRPK VESITARHGEVLQLRPK
#> 287 947.56726 z8_ z_ 8 1 EVLQLRPK VESITARHGEVLQLRPK
#> 288 474.28727 z8_ z_ 8 2 EVLQLRPK VESITARHGEVLQLRPK
#> 289 1582.91759 z14_ z_ 14 1 ITARHGEVLQLRPK VESITARHGEVLQLRPK
#> 290 791.96243 z14_ z_ 14 2 ITARHGEVLQLRPK VESITARHGEVLQLRPK
#> 291 1669.94962 z15_ z_ 15 1 SITARHGEVLQLRPK VESITARHGEVLQLRPK
#> 292 835.47845 z15_ z_ 15 2 SITARHGEVLQLRPK VESITARHGEVLQLRPK
#> 293 1798.99221 z16_ z_ 16 1 ESITARHGEVLQLRPK VESITARHGEVLQLRPK
#> 294 899.99974 z16_ z_ 16 2 ESITARHGEVLQLRPK VESITARHGEVLQLRPK
#> 295 155.08150 x1_ x_ 1 1 K VESITARHGEVLQLRPK
#> 296 78.04439 x1_ x_ 1 2 K VESITARHGEVLQLRPK
#> 297 252.13426 x2_ x_ 2 1 PK VESITARHGEVLQLRPK
#> 298 126.57077 x2_ x_ 2 2 PK VESITARHGEVLQLRPK
#> 299 408.23537 x3_ x_ 3 1 RPK VESITARHGEVLQLRPK
#> 300 204.62132 x3_ x_ 3 2 RPK VESITARHGEVLQLRPK
#> 301 521.31943 x4_ x_ 4 1 LRPK VESITARHGEVLQLRPK
#> 302 261.16335 x4_ x_ 4 2 LRPK VESITARHGEVLQLRPK
#> 303 649.37801 x5_ x_ 5 1 QLRPK VESITARHGEVLQLRPK
#> 304 325.19264 x5_ x_ 5 2 QLRPK VESITARHGEVLQLRPK
#> 305 762.46207 x6_ x_ 6 1 LQLRPK VESITARHGEVLQLRPK
#> 306 381.73467 x6_ x_ 6 2 LQLRPK VESITARHGEVLQLRPK
#> 307 861.53048 x7_ x_ 7 1 VLQLRPK VESITARHGEVLQLRPK
#> 308 431.26888 x7_ x_ 7 2 VLQLRPK VESITARHGEVLQLRPK
#> 309 1047.59453 x9_ x_ 9 1 GEVLQLRPK VESITARHGEVLQLRPK
#> 310 524.30090 x9_ x_ 9 2 GEVLQLRPK VESITARHGEVLQLRPK
#> 311 1184.65344 x10_ x_ 10 1 HGEVLQLRPK VESITARHGEVLQLRPK
#> 312 592.83036 x10_ x_ 10 2 HGEVLQLRPK VESITARHGEVLQLRPK
#> 313 1340.75455 x11_ x_ 11 1 RHGEVLQLRPK VESITARHGEVLQLRPK
#> 314 670.88091 x11_ x_ 11 2 RHGEVLQLRPK VESITARHGEVLQLRPK
#> 315 1411.79166 x12_ x_ 12 1 ARHGEVLQLRPK VESITARHGEVLQLRPK
#> 316 706.39947 x12_ x_ 12 2 ARHGEVLQLRPK VESITARHGEVLQLRPK
#> 317 1512.83934 x13_ x_ 13 1 TARHGEVLQLRPK VESITARHGEVLQLRPK
#> 318 756.92331 x13_ x_ 13 2 TARHGEVLQLRPK VESITARHGEVLQLRPK
#> 319 129.10224 y1_ y_ 1 1 K VESITARHGEVLQLRPK
#> 320 65.05476 y1_ y_ 1 2 K VESITARHGEVLQLRPK
#> 321 226.15500 y2_ y_ 2 1 PK VESITARHGEVLQLRPK
#> 322 113.58114 y2_ y_ 2 2 PK VESITARHGEVLQLRPK
#> 323 382.25611 y3_ y_ 3 1 RPK VESITARHGEVLQLRPK
#> 324 191.63169 y3_ y_ 3 2 RPK VESITARHGEVLQLRPK
#> 325 495.34017 y4_ y_ 4 1 LRPK VESITARHGEVLQLRPK
#> 326 248.17372 y4_ y_ 4 2 LRPK VESITARHGEVLQLRPK
#> 327 623.39875 y5_ y_ 5 1 QLRPK VESITARHGEVLQLRPK
#> 328 312.20301 y5_ y_ 5 2 QLRPK VESITARHGEVLQLRPK
#> 329 736.48281 y6_ y_ 6 1 LQLRPK VESITARHGEVLQLRPK
#> 330 368.74504 y6_ y_ 6 2 LQLRPK VESITARHGEVLQLRPK
#> 331 835.55122 y7_ y_ 7 1 VLQLRPK VESITARHGEVLQLRPK
#> 332 418.27925 y7_ y_ 7 2 VLQLRPK VESITARHGEVLQLRPK
#> 333 1021.61527 y9_ y_ 9 1 GEVLQLRPK VESITARHGEVLQLRPK
#> 334 511.31127 y9_ y_ 9 2 GEVLQLRPK VESITARHGEVLQLRPK
#> 335 1158.67418 y10_ y_ 10 1 HGEVLQLRPK VESITARHGEVLQLRPK
#> 336 579.84073 y10_ y_ 10 2 HGEVLQLRPK VESITARHGEVLQLRPK
#> 337 1314.77529 y11_ y_ 11 1 RHGEVLQLRPK VESITARHGEVLQLRPK
#> 338 657.89128 y11_ y_ 11 2 RHGEVLQLRPK VESITARHGEVLQLRPK
#> 339 1385.81240 y12_ y_ 12 1 ARHGEVLQLRPK VESITARHGEVLQLRPK
#> 340 693.40984 y12_ y_ 12 2 ARHGEVLQLRPK VESITARHGEVLQLRPK
#> 341 1486.86008 y13_ y_ 13 1 TARHGEVLQLRPK VESITARHGEVLQLRPK
#> 342 743.93368 y13_ y_ 13 2 TARHGEVLQLRPK VESITARHGEVLQLRPK
#> 343 112.07569 z1_ z_ 1 1 K VESITARHGEVLQLRPK
#> 344 56.54148 z1_ z_ 1 2 K VESITARHGEVLQLRPK
#> 345 209.12845 z2_ z_ 2 1 PK VESITARHGEVLQLRPK
#> 346 105.06786 z2_ z_ 2 2 PK VESITARHGEVLQLRPK
#> 347 365.22956 z3_ z_ 3 1 RPK VESITARHGEVLQLRPK
#> 348 183.11842 z3_ z_ 3 2 RPK VESITARHGEVLQLRPK
#> 349 478.31362 z4_ z_ 4 1 LRPK VESITARHGEVLQLRPK
#> 350 239.66045 z4_ z_ 4 2 LRPK VESITARHGEVLQLRPK
#> 351 606.37220 z5_ z_ 5 1 QLRPK VESITARHGEVLQLRPK
#> 352 303.68974 z5_ z_ 5 2 QLRPK VESITARHGEVLQLRPK
#> 353 719.45626 z6_ z_ 6 1 LQLRPK VESITARHGEVLQLRPK
#> 354 360.23177 z6_ z_ 6 2 LQLRPK VESITARHGEVLQLRPK
#> 355 818.52467 z7_ z_ 7 1 VLQLRPK VESITARHGEVLQLRPK
#> 356 409.76597 z7_ z_ 7 2 VLQLRPK VESITARHGEVLQLRPK
#> 357 1004.58872 z9_ z_ 9 1 GEVLQLRPK VESITARHGEVLQLRPK
#> 358 502.79800 z9_ z_ 9 2 GEVLQLRPK VESITARHGEVLQLRPK
#> 359 1141.64763 z10_ z_ 10 1 HGEVLQLRPK VESITARHGEVLQLRPK
#> 360 571.32745 z10_ z_ 10 2 HGEVLQLRPK VESITARHGEVLQLRPK
#> 361 1297.74874 z11_ z_ 11 1 RHGEVLQLRPK VESITARHGEVLQLRPK
#> 362 649.37801 z11_ z_ 11 2 RHGEVLQLRPK VESITARHGEVLQLRPK
#> 363 1368.78585 z12_ z_ 12 1 ARHGEVLQLRPK VESITARHGEVLQLRPK
#> 364 684.89656 z12_ z_ 12 2 ARHGEVLQLRPK VESITARHGEVLQLRPK
#> 365 1469.83353 z13_ z_ 13 1 TARHGEVLQLRPK VESITARHGEVLQLRPK
#> 366 735.42040 z13_ z_ 13 2 TARHGEVLQLRPK VESITARHGEVLQLRPK
#> 367 849.45771 a8* a* 8 1 VESITARH VESITARHGEVLQLRPK
#> 368 425.23249 a8* a* 8 2 VESITARH VESITARHGEVLQLRPK
#> 369 906.47917 a9* a* 9 1 VESITARHG VESITARHGEVLQLRPK
#> 370 453.74322 a9* a* 9 2 VESITARHG VESITARHGEVLQLRPK
#> 371 1035.52176 a10* a* 10 1 VESITARHGE VESITARHGEVLQLRPK
#> 372 518.26452 a10* a* 10 2 VESITARHGE VESITARHGEVLQLRPK
#> 373 1134.59017 a11* a* 11 1 VESITARHGEV VESITARHGEVLQLRPK
#> 374 567.79872 a11* a* 11 2 VESITARHGEV VESITARHGEVLQLRPK
#> 375 1247.67423 a12* a* 12 1 VESITARHGEVL VESITARHGEVLQLRPK
#> 376 624.34075 a12* a* 12 2 VESITARHGEVL VESITARHGEVLQLRPK
#> 377 1375.73281 a13* a* 13 1 VESITARHGEVLQ VESITARHGEVLQLRPK
#> 378 688.37004 a13* a* 13 2 VESITARHGEVLQ VESITARHGEVLQLRPK
#> 379 1488.81687 a14* a* 14 1 VESITARHGEVLQL VESITARHGEVLQLRPK
#> 380 744.91207 a14* a* 14 2 VESITARHGEVLQL VESITARHGEVLQLRPK
#> 381 1644.91798 a15* a* 15 1 VESITARHGEVLQLR VESITARHGEVLQLRPK
#> 382 822.96263 a15* a* 15 2 VESITARHGEVLQLR VESITARHGEVLQLRPK
#> 383 1741.97074 a16* a* 16 1 VESITARHGEVLQLRP VESITARHGEVLQLRPK
#> 384 871.48901 a16* a* 16 2 VESITARHGEVLQLRP VESITARHGEVLQLRPK
#> 385 877.45263 b8* b* 8 1 VESITARH VESITARHGEVLQLRPK
#> 386 439.22995 b8* b* 8 2 VESITARH VESITARHGEVLQLRPK
#> 387 934.47409 b9* b* 9 1 VESITARHG VESITARHGEVLQLRPK
#> 388 467.74068 b9* b* 9 2 VESITARHG VESITARHGEVLQLRPK
#> 389 1063.51668 b10* b* 10 1 VESITARHGE VESITARHGEVLQLRPK
#> 390 532.26198 b10* b* 10 2 VESITARHGE VESITARHGEVLQLRPK
#> 391 1162.58509 b11* b* 11 1 VESITARHGEV VESITARHGEVLQLRPK
#> 392 581.79618 b11* b* 11 2 VESITARHGEV VESITARHGEVLQLRPK
#> 393 1275.66915 b12* b* 12 1 VESITARHGEVL VESITARHGEVLQLRPK
#> 394 638.33821 b12* b* 12 2 VESITARHGEVL VESITARHGEVLQLRPK
#> 395 1403.72773 b13* b* 13 1 VESITARHGEVLQ VESITARHGEVLQLRPK
#> 396 702.36750 b13* b* 13 2 VESITARHGEVLQ VESITARHGEVLQLRPK
#> 397 1516.81179 b14* b* 14 1 VESITARHGEVLQL VESITARHGEVLQLRPK
#> 398 758.90953 b14* b* 14 2 VESITARHGEVLQL VESITARHGEVLQLRPK
#> 399 1672.91290 b15* b* 15 1 VESITARHGEVLQLR VESITARHGEVLQLRPK
#> 400 836.96009 b15* b* 15 2 VESITARHGEVLQLR VESITARHGEVLQLRPK
#> 401 1769.96566 b16* b* 16 1 VESITARHGEVLQLRP VESITARHGEVLQLRPK
#> 402 885.48647 b16* b* 16 2 VESITARHGEVLQLRP VESITARHGEVLQLRPK
#> 403 894.47918 c8* c* 8 1 VESITARH VESITARHGEVLQLRPK
#> 404 447.74323 c8* c* 8 2 VESITARH VESITARHGEVLQLRPK
#> 405 951.50064 c9* c* 9 1 VESITARHG VESITARHGEVLQLRPK
#> 406 476.25396 c9* c* 9 2 VESITARHG VESITARHGEVLQLRPK
#> 407 1080.54323 c10* c* 10 1 VESITARHGE VESITARHGEVLQLRPK
#> 408 540.77525 c10* c* 10 2 VESITARHGE VESITARHGEVLQLRPK
#> 409 1179.61164 c11* c* 11 1 VESITARHGEV VESITARHGEVLQLRPK
#> 410 590.30946 c11* c* 11 2 VESITARHGEV VESITARHGEVLQLRPK
#> 411 1292.69570 c12* c* 12 1 VESITARHGEVL VESITARHGEVLQLRPK
#> 412 646.85149 c12* c* 12 2 VESITARHGEVL VESITARHGEVLQLRPK
#> 413 1420.75428 c13* c* 13 1 VESITARHGEVLQ VESITARHGEVLQLRPK
#> 414 710.88078 c13* c* 13 2 VESITARHGEVLQ VESITARHGEVLQLRPK
#> 415 1533.83834 c14* c* 14 1 VESITARHGEVLQL VESITARHGEVLQLRPK
#> 416 767.42281 c14* c* 14 2 VESITARHGEVLQL VESITARHGEVLQLRPK
#> 417 1689.93945 c15* c* 15 1 VESITARHGEVLQLR VESITARHGEVLQLRPK
#> 418 845.47336 c15* c* 15 2 VESITARHGEVLQLR VESITARHGEVLQLRPK
#> 419 1786.99221 c16* c* 16 1 VESITARHGEVLQLRP VESITARHGEVLQLRPK
#> 420 893.99974 c16* c* 16 2 VESITARHGEVLQLRP VESITARHGEVLQLRPK
#> 421 522.30345 x4* x* 4 1 LRPK VESITARHGEVLQLRPK
#> 422 261.65536 x4* x* 4 2 LRPK VESITARHGEVLQLRPK
#> 423 650.36203 x5* x* 5 1 QLRPK VESITARHGEVLQLRPK
#> 424 325.68465 x5* x* 5 2 QLRPK VESITARHGEVLQLRPK
#> 425 763.44609 x6* x* 6 1 LQLRPK VESITARHGEVLQLRPK
#> 426 382.22668 x6* x* 6 2 LQLRPK VESITARHGEVLQLRPK
#> 427 862.51450 x7* x* 7 1 VLQLRPK VESITARHGEVLQLRPK
#> 428 431.76089 x7* x* 7 2 VLQLRPK VESITARHGEVLQLRPK
#> 429 991.55709 x8* x* 8 1 EVLQLRPK VESITARHGEVLQLRPK
#> 430 496.28218 x8* x* 8 2 EVLQLRPK VESITARHGEVLQLRPK
#> 431 1048.57855 x9* x* 9 1 GEVLQLRPK VESITARHGEVLQLRPK
#> 432 524.79291 x9* x* 9 2 GEVLQLRPK VESITARHGEVLQLRPK
#> 433 1185.63746 x10* x* 10 1 HGEVLQLRPK VESITARHGEVLQLRPK
#> 434 593.32237 x10* x* 10 2 HGEVLQLRPK VESITARHGEVLQLRPK
#> 435 1341.73857 x11* x* 11 1 RHGEVLQLRPK VESITARHGEVLQLRPK
#> 436 671.37292 x11* x* 11 2 RHGEVLQLRPK VESITARHGEVLQLRPK
#> 437 1412.77568 x12* x* 12 1 ARHGEVLQLRPK VESITARHGEVLQLRPK
#> 438 706.89148 x12* x* 12 2 ARHGEVLQLRPK VESITARHGEVLQLRPK
#> 439 1513.82336 x13* x* 13 1 TARHGEVLQLRPK VESITARHGEVLQLRPK
#> 440 757.41532 x13* x* 13 2 TARHGEVLQLRPK VESITARHGEVLQLRPK
#> 441 1626.90742 x14* x* 14 1 ITARHGEVLQLRPK VESITARHGEVLQLRPK
#> 442 813.95735 x14* x* 14 2 ITARHGEVLQLRPK VESITARHGEVLQLRPK
#> 443 1713.93945 x15* x* 15 1 SITARHGEVLQLRPK VESITARHGEVLQLRPK
#> 444 857.47336 x15* x* 15 2 SITARHGEVLQLRPK VESITARHGEVLQLRPK
#> 445 1842.98204 x16* x* 16 1 ESITARHGEVLQLRPK VESITARHGEVLQLRPK
#> 446 921.99466 x16* x* 16 2 ESITARHGEVLQLRPK VESITARHGEVLQLRPK
#> 447 496.32418 y4* y* 4 1 LRPK VESITARHGEVLQLRPK
#> 448 248.66573 y4* y* 4 2 LRPK VESITARHGEVLQLRPK
#> 449 624.38276 y5* y* 5 1 QLRPK VESITARHGEVLQLRPK
#> 450 312.69502 y5* y* 5 2 QLRPK VESITARHGEVLQLRPK
#> 451 737.46682 y6* y* 6 1 LQLRPK VESITARHGEVLQLRPK
#> 452 369.23705 y6* y* 6 2 LQLRPK VESITARHGEVLQLRPK
#> 453 836.53523 y7* y* 7 1 VLQLRPK VESITARHGEVLQLRPK
#> 454 418.77125 y7* y* 7 2 VLQLRPK VESITARHGEVLQLRPK
#> 455 965.57782 y8* y* 8 1 EVLQLRPK VESITARHGEVLQLRPK
#> 456 483.29255 y8* y* 8 2 EVLQLRPK VESITARHGEVLQLRPK
#> 457 1022.59928 y9* y* 9 1 GEVLQLRPK VESITARHGEVLQLRPK
#> 458 511.80328 y9* y* 9 2 GEVLQLRPK VESITARHGEVLQLRPK
#> 459 1159.65819 y10* y* 10 1 HGEVLQLRPK VESITARHGEVLQLRPK
#> 460 580.33273 y10* y* 10 2 HGEVLQLRPK VESITARHGEVLQLRPK
#> 461 1315.75930 y11* y* 11 1 RHGEVLQLRPK VESITARHGEVLQLRPK
#> 462 658.38329 y11* y* 11 2 RHGEVLQLRPK VESITARHGEVLQLRPK
#> 463 1386.79641 y12* y* 12 1 ARHGEVLQLRPK VESITARHGEVLQLRPK
#> 464 693.90184 y12* y* 12 2 ARHGEVLQLRPK VESITARHGEVLQLRPK
#> 465 1487.84409 y13* y* 13 1 TARHGEVLQLRPK VESITARHGEVLQLRPK
#> 466 744.42568 y13* y* 13 2 TARHGEVLQLRPK VESITARHGEVLQLRPK
#> 467 1600.92815 y14* y* 14 1 ITARHGEVLQLRPK VESITARHGEVLQLRPK
#> 468 800.96771 y14* y* 14 2 ITARHGEVLQLRPK VESITARHGEVLQLRPK
#> 469 1687.96018 y15* y* 15 1 SITARHGEVLQLRPK VESITARHGEVLQLRPK
#> 470 844.48373 y15* y* 15 2 SITARHGEVLQLRPK VESITARHGEVLQLRPK
#> 471 1817.00277 y16* y* 16 1 ESITARHGEVLQLRPK VESITARHGEVLQLRPK
#> 472 909.00502 y16* y* 16 2 ESITARHGEVLQLRPK VESITARHGEVLQLRPK
#> 473 479.29763 z4* z* 4 1 LRPK VESITARHGEVLQLRPK
#> 474 240.15245 z4* z* 4 2 LRPK VESITARHGEVLQLRPK
#> 475 607.35621 z5* z* 5 1 QLRPK VESITARHGEVLQLRPK
#> 476 304.18174 z5* z* 5 2 QLRPK VESITARHGEVLQLRPK
#> 477 720.44027 z6* z* 6 1 LQLRPK VESITARHGEVLQLRPK
#> 478 360.72377 z6* z* 6 2 LQLRPK VESITARHGEVLQLRPK
#> 479 819.50868 z7* z* 7 1 VLQLRPK VESITARHGEVLQLRPK
#> 480 410.25798 z7* z* 7 2 VLQLRPK VESITARHGEVLQLRPK
#> 481 948.55127 z8* z* 8 1 EVLQLRPK VESITARHGEVLQLRPK
#> 482 474.77927 z8* z* 8 2 EVLQLRPK VESITARHGEVLQLRPK
#> 483 1005.57273 z9* z* 9 1 GEVLQLRPK VESITARHGEVLQLRPK
#> 484 503.29000 z9* z* 9 2 GEVLQLRPK VESITARHGEVLQLRPK
#> 485 1142.63164 z10* z* 10 1 HGEVLQLRPK VESITARHGEVLQLRPK
#> 486 571.81946 z10* z* 10 2 HGEVLQLRPK VESITARHGEVLQLRPK
#> 487 1298.73275 z11* z* 11 1 RHGEVLQLRPK VESITARHGEVLQLRPK
#> 488 649.87001 z11* z* 11 2 RHGEVLQLRPK VESITARHGEVLQLRPK
#> 489 1369.76986 z12* z* 12 1 ARHGEVLQLRPK VESITARHGEVLQLRPK
#> 490 685.38857 z12* z* 12 2 ARHGEVLQLRPK VESITARHGEVLQLRPK
#> 491 1470.81754 z13* z* 13 1 TARHGEVLQLRPK VESITARHGEVLQLRPK
#> 492 735.91241 z13* z* 13 2 TARHGEVLQLRPK VESITARHGEVLQLRPK
#> 493 1583.90160 z14* z* 14 1 ITARHGEVLQLRPK VESITARHGEVLQLRPK
#> 494 792.45444 z14* z* 14 2 ITARHGEVLQLRPK VESITARHGEVLQLRPK
#> 495 1670.93363 z15* z* 15 1 SITARHGEVLQLRPK VESITARHGEVLQLRPK
#> 496 835.97045 z15* z* 15 2 SITARHGEVLQLRPK VESITARHGEVLQLRPK
#> 497 1799.97622 z16* z* 16 1 ESITARHGEVLQLRPK VESITARHGEVLQLRPK
#> 498 900.49175 z16* z* 16 2 ESITARHGEVLQLRPK VESITARHGEVLQLRPK
## neutral loss
defaultNeutralLoss()
#> $water
#> [1] "Cterm" "D" "E" "S" "T"
#>
#> $ammonia
#> [1] "K" "N" "Q" "R"
#>
## disable water loss on the C terminal
defaultNeutralLoss(disableWaterLoss="Cterm")
#> $water
#> [1] "D" "E" "S" "T"
#>
#> $ammonia
#> [1] "K" "N" "Q" "R"
#>
## real example
calculateFragments("PQR")
#> Fixed modifications used: C=57.02146
#> Variable modifications used: None
#> mz ion type pos z seq peptide
#> 1 98.06004 b1 b 1 1 P PQR
#> 2 226.11862 b2 b 2 1 PQ PQR
#> 3 175.11895 y1 y 1 1 R PQR
#> 4 303.17753 y2 y 2 1 QR PQR
#> 5 157.10839 y1_ y_ 1 1 R PQR
#> 6 285.16697 y2_ y_ 2 1 QR PQR
#> 7 286.15098 y2* y* 2 1 QR PQR
calculateFragments("PQR",
neutralLoss=defaultNeutralLoss(disableWaterLoss="Cterm"))
#> Fixed modifications used: C=57.02146
#> Variable modifications used: None
#> mz ion type pos z seq peptide
#> 1 98.06004 b1 b 1 1 P PQR
#> 2 226.11862 b2 b 2 1 PQ PQR
#> 3 175.11895 y1 y 1 1 R PQR
#> 4 303.17753 y2 y 2 1 QR PQR
#> 5 286.15098 y2* y* 2 1 QR PQR
calculateFragments("PQR",
neutralLoss=defaultNeutralLoss(disableAmmoniaLoss="Q"))
#> Fixed modifications used: C=57.02146
#> Variable modifications used: None
#> mz ion type pos z seq peptide
#> 1 98.06004 b1 b 1 1 P PQR
#> 2 226.11862 b2 b 2 1 PQ PQR
#> 3 175.11895 y1 y 1 1 R PQR
#> 4 303.17753 y2 y 2 1 QR PQR
#> 5 157.10839 y1_ y_ 1 1 R PQR
#> 6 285.16697 y2_ y_ 2 1 QR PQR
## disable neutral loss completely
calculateFragments("PQR", neutralLoss=NULL)
#> Fixed modifications used: C=57.02146
#> Variable modifications used: None
#> mz ion type pos z seq peptide
#> 1 98.06004 b1 b 1 1 P PQR
#> 2 226.11862 b2 b 2 1 PQ PQR
#> 3 175.11895 y1 y 1 1 R PQR
#> 4 303.17753 y2 y 2 1 QR PQR