REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2wro_1_O DATA FIRST_RESID 1 DATA SEQUENCE MIQPQTYLEV ADNTGARKIM CIRVLKGSNA KYATVGDVIV ASVKEAIPRG DATA SEQUENCE AVKEGDVVKA VVVRTKKEIK RPDGSAIRFD DNAAVIINNQ LEPRGTRVFG DATA SEQUENCE PVARELREKG FMKIVSLAPE VL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.338 176.300 0.063 0.000 1.140 1 M CA 0.000 55.270 55.300 -0.050 0.000 0.988 1 M CB 0.000 32.437 32.600 -0.272 0.000 1.302 2 I N 2.077 122.719 120.570 0.120 0.000 2.886 2 I HA 0.483 4.653 4.170 -0.000 0.000 0.299 2 I C 0.392 176.616 176.117 0.177 0.000 1.044 2 I CA 0.489 61.860 61.300 0.118 0.000 1.310 2 I CB 1.420 39.464 38.000 0.072 0.000 1.441 2 I HN 0.639 nan 8.210 nan 0.000 0.578 3 Q N 3.254 123.132 119.800 0.130 0.000 2.756 3 Q HA 0.456 4.796 4.340 -0.000 0.000 0.295 3 Q C -2.924 173.114 176.000 0.065 0.000 0.903 3 Q CA -1.742 54.122 55.803 0.103 0.000 0.768 3 Q CB 0.883 29.712 28.738 0.152 0.000 1.472 3 Q HN 0.142 nan 8.270 nan 0.000 0.416 4 P HA -0.046 nan 4.420 nan 0.000 0.255 4 P C -0.657 176.674 177.300 0.052 0.000 1.173 4 P CA 1.267 64.386 63.100 0.031 0.000 0.780 4 P CB 0.200 31.905 31.700 0.009 0.000 0.758 5 Q N -0.021 119.823 119.800 0.075 0.000 2.434 5 Q HA -0.091 4.249 4.340 -0.000 0.000 0.177 5 Q C -0.572 175.517 176.000 0.150 0.000 0.601 5 Q CA 0.755 56.623 55.803 0.107 0.000 1.366 5 Q CB -1.969 26.809 28.738 0.067 0.000 0.926 5 Q HN 0.385 nan 8.270 nan 0.000 1.079 6 T N 1.445 116.084 114.554 0.141 0.000 2.771 6 T HA 0.459 4.809 4.350 -0.000 0.000 0.291 6 T C -0.538 174.303 174.700 0.236 0.000 0.954 6 T CA -0.174 62.019 62.100 0.156 0.000 1.045 6 T CB 0.270 69.200 68.868 0.103 0.000 0.917 6 T HN 0.060 nan 8.240 nan 0.000 0.484 7 Y N 4.598 124.901 120.300 0.004 0.000 2.335 7 Y HA 0.446 4.996 4.550 -0.000 0.000 0.331 7 Y C 0.228 176.124 175.900 -0.006 0.000 1.094 7 Y CA -1.595 56.503 58.100 -0.003 0.000 1.253 7 Y CB 0.700 39.160 38.460 -0.000 0.000 1.203 7 Y HN 0.322 nan 8.280 nan 0.000 0.508 8 L N 2.029 123.284 121.223 0.053 0.000 2.528 8 L HA 0.516 4.856 4.340 -0.000 0.000 0.267 8 L C -0.389 176.467 176.870 -0.024 0.000 0.961 8 L CA -1.306 53.546 54.840 0.019 0.000 0.866 8 L CB 0.866 42.923 42.059 -0.003 0.000 1.248 8 L HN 0.479 nan 8.230 nan 0.000 0.404 9 E N 2.031 122.228 120.200 -0.005 0.000 2.570 9 E HA 0.110 4.460 4.350 -0.000 0.000 0.274 9 E C -0.316 176.245 176.600 -0.066 0.000 1.073 9 E CA 0.592 56.980 56.400 -0.021 0.000 1.005 9 E CB 0.826 30.526 29.700 0.000 0.000 1.008 9 E HN 0.672 nan 8.360 nan 0.000 0.460 10 V N 1.657 121.521 119.914 -0.084 0.000 2.483 10 V HA 0.708 4.828 4.120 -0.000 0.000 0.295 10 V C 0.558 176.526 176.094 -0.211 0.000 1.035 10 V CA 0.279 62.496 62.300 -0.139 0.000 0.896 10 V CB 1.381 33.123 31.823 -0.134 0.000 0.986 10 V HN 0.782 nan 8.190 nan 0.000 0.447 11 A N 3.652 126.308 122.820 -0.275 0.000 2.132 11 A HA 0.239 4.559 4.320 -0.000 0.000 0.213 11 A C 0.700 177.820 177.584 -0.773 0.000 1.154 11 A CA 0.813 52.599 52.037 -0.418 0.000 0.753 11 A CB -0.551 18.278 19.000 -0.285 0.000 0.826 11 A HN 1.087 nan 8.150 nan 0.000 0.469 12 D N -0.723 119.346 120.400 -0.551 0.000 2.181 12 D HA 0.232 4.872 4.640 -0.000 0.000 0.248 12 D C -0.121 175.941 176.300 -0.396 0.000 1.020 12 D CA -0.777 52.913 54.000 -0.517 0.000 0.891 12 D CB 0.268 40.911 40.800 -0.262 0.000 1.187 12 D HN 0.127 nan 8.370 nan 0.000 0.443 13 N N 0.208 118.786 118.700 -0.203 0.000 2.585 13 N HA -0.072 4.668 4.740 -0.000 0.000 0.213 13 N C 0.284 175.800 175.510 0.009 0.000 1.385 13 N CA -0.118 52.976 53.050 0.072 0.000 0.871 13 N CB -0.577 38.053 38.487 0.240 0.000 1.154 13 N HN 0.371 nan 8.380 nan 0.000 0.474 14 T N -1.272 113.248 114.554 -0.057 0.000 3.098 14 T HA 0.103 4.453 4.350 -0.000 0.000 0.266 14 T C 1.538 176.224 174.700 -0.023 0.000 1.145 14 T CA 1.046 63.119 62.100 -0.045 0.000 1.092 14 T CB -0.371 68.453 68.868 -0.073 0.000 0.908 14 T HN 0.681 nan 8.240 nan 0.000 0.526 15 G N 1.106 109.903 108.800 -0.006 0.000 2.399 15 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.216 15 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.216 15 G C 0.468 175.364 174.900 -0.008 0.000 1.096 15 G CA -0.145 44.959 45.100 0.006 0.000 0.650 15 G HN 0.915 nan 8.290 nan 0.000 0.512 16 A N 0.324 123.125 122.820 -0.033 0.000 2.561 16 A HA 0.537 4.857 4.320 -0.000 0.000 0.234 16 A C 1.096 178.656 177.584 -0.040 0.000 1.055 16 A CA 1.222 53.230 52.037 -0.048 0.000 0.756 16 A CB 0.149 19.105 19.000 -0.072 0.000 0.986 16 A HN 0.529 nan 8.150 nan 0.000 0.505 17 R N 0.797 121.275 120.500 -0.037 0.000 2.661 17 R HA 0.329 4.669 4.340 -0.000 0.000 0.429 17 R C -1.034 175.249 176.300 -0.029 0.000 1.044 17 R CA 0.022 56.112 56.100 -0.017 0.000 1.065 17 R CB -0.079 30.229 30.300 0.012 0.000 1.377 17 R HN 0.901 nan 8.270 nan 0.000 0.600 18 K N 0.366 120.724 120.400 -0.070 0.000 3.328 18 K HA 0.138 4.458 4.320 -0.000 0.000 0.421 18 K C -1.356 175.118 176.600 -0.210 0.000 1.257 18 K CA -0.247 55.976 56.287 -0.107 0.000 0.993 18 K CB 0.648 33.111 32.500 -0.060 0.000 1.196 18 K HN 0.166 nan 8.250 nan 0.000 0.438 19 I N -1.067 119.337 120.570 -0.276 0.000 3.195 19 I HA 0.650 4.820 4.170 -0.000 0.000 0.313 19 I C -1.284 174.578 176.117 -0.425 0.000 1.237 19 I CA -1.203 59.896 61.300 -0.336 0.000 0.963 19 I CB 2.474 40.360 38.000 -0.190 0.000 1.278 19 I HN 0.581 nan 8.210 nan 0.000 0.460 20 M N 2.935 122.322 119.600 -0.355 0.000 2.395 20 M HA 0.459 4.939 4.480 -0.000 0.000 0.307 20 M C -1.082 175.186 176.300 -0.054 0.000 1.091 20 M CA -0.461 54.740 55.300 -0.166 0.000 0.919 20 M CB 1.953 34.499 32.600 -0.089 0.000 1.662 20 M HN 0.965 nan 8.290 nan 0.000 0.440 21 C N 5.050 124.354 119.300 0.007 0.000 2.652 21 C HA 0.313 4.773 4.460 -0.000 0.000 0.412 21 C C 1.454 176.450 174.990 0.010 0.000 1.294 21 C CA -0.557 58.463 59.018 0.002 0.000 2.127 21 C CB -0.145 27.605 27.740 0.018 0.000 2.691 21 C HN 0.891 nan 8.230 nan 0.000 0.615 22 I N 2.203 122.771 120.570 -0.003 0.000 3.132 22 I HA 0.283 4.453 4.170 -0.000 0.000 0.255 22 I C 0.849 176.964 176.117 -0.002 0.000 1.118 22 I CA 0.780 62.080 61.300 -0.001 0.000 1.463 22 I CB -1.185 36.810 38.000 -0.009 0.000 1.356 22 I HN 0.708 nan 8.210 nan 0.000 0.463 23 R N 1.110 121.605 120.500 -0.008 0.000 2.799 23 R HA 0.592 4.932 4.340 -0.000 0.000 0.270 23 R C -1.554 174.739 176.300 -0.011 0.000 1.010 23 R CA -0.523 55.570 56.100 -0.012 0.000 0.916 23 R CB 2.168 32.460 30.300 -0.014 0.000 1.228 23 R HN -0.066 nan 8.270 nan 0.000 0.469 24 V N 1.549 121.455 119.914 -0.013 0.000 2.394 24 V HA 0.501 4.621 4.120 -0.000 0.000 0.282 24 V C -0.183 175.909 176.094 -0.003 0.000 1.031 24 V CA -0.836 61.461 62.300 -0.005 0.000 0.881 24 V CB 1.276 33.097 31.823 -0.004 0.000 0.982 24 V HN 0.619 nan 8.190 nan 0.000 0.451 25 L N 5.158 126.384 121.223 0.004 0.000 2.385 25 L HA 0.521 4.861 4.340 -0.000 0.000 0.285 25 L C 0.425 177.307 176.870 0.020 0.000 1.125 25 L CA 0.293 55.139 54.840 0.010 0.000 0.890 25 L CB -0.201 41.865 42.059 0.012 0.000 1.251 25 L HN 0.923 nan 8.230 nan 0.000 0.445 26 K N 1.128 121.536 120.400 0.012 0.000 1.780 26 K HA 0.295 4.615 4.320 -0.000 0.000 0.308 26 K C 0.393 176.996 176.600 0.006 0.000 1.044 26 K CA -0.314 55.982 56.287 0.015 0.000 0.495 26 K CB -0.268 32.243 32.500 0.019 0.000 3.370 26 K HN 0.438 nan 8.250 nan 0.000 1.190 27 G N 0.504 109.304 108.800 0.001 0.000 2.651 27 G HA2 0.144 4.104 3.960 -0.000 0.000 0.260 27 G HA3 0.144 4.104 3.960 -0.000 0.000 0.260 27 G C 0.633 175.527 174.900 -0.010 0.000 1.216 27 G CA 0.401 45.499 45.100 -0.004 0.000 0.913 27 G HN 0.451 nan 8.290 nan 0.000 0.535 28 S N -1.515 114.178 115.700 -0.011 0.000 2.603 28 S HA -0.040 4.430 4.470 -0.000 0.000 0.229 28 S C 0.963 175.550 174.600 -0.021 0.000 0.972 28 S CA 0.869 59.061 58.200 -0.014 0.000 0.935 28 S CB -0.347 62.847 63.200 -0.011 0.000 0.769 28 S HN 0.838 nan 8.310 nan 0.000 0.536 29 N N -0.313 118.370 118.700 -0.028 0.000 2.297 29 N HA 0.291 5.031 4.740 -0.000 0.000 0.244 29 N C -0.245 175.227 175.510 -0.064 0.000 1.412 29 N CA 0.025 53.049 53.050 -0.043 0.000 0.837 29 N CB -0.288 38.176 38.487 -0.038 0.000 1.336 29 N HN 0.323 nan 8.380 nan 0.000 0.508 30 A N 1.048 123.835 122.820 -0.054 0.000 2.587 30 A HA 0.085 4.405 4.320 -0.000 0.000 0.235 30 A C 1.133 178.629 177.584 -0.147 0.000 1.044 30 A CA 0.238 52.236 52.037 -0.067 0.000 0.754 30 A CB 0.381 19.362 19.000 -0.032 0.000 0.968 30 A HN 0.402 nan 8.150 nan 0.000 0.509 31 K N 1.147 121.404 120.400 -0.238 0.000 1.975 31 K HA 0.017 4.337 4.320 -0.000 0.000 0.210 31 K C -0.159 176.011 176.600 -0.716 0.000 1.041 31 K CA 1.462 57.389 56.287 -0.599 0.000 0.942 31 K CB -0.180 31.784 32.500 -0.894 0.000 0.729 31 K HN 0.801 nan 8.250 nan 0.000 0.439 32 Y N -1.116 119.192 120.300 0.013 0.000 2.753 32 Y HA 0.647 5.197 4.550 -0.000 0.000 0.324 32 Y C -0.655 175.254 175.900 0.016 0.000 1.147 32 Y CA -1.632 56.477 58.100 0.015 0.000 1.173 32 Y CB 1.264 39.734 38.460 0.017 0.000 1.361 32 Y HN -0.022 nan 8.280 nan 0.000 0.545 33 A N 0.328 123.269 122.820 0.201 0.000 2.437 33 A HA 0.623 4.943 4.320 -0.000 0.000 0.293 33 A C -0.943 176.698 177.584 0.095 0.000 1.038 33 A CA -0.508 51.598 52.037 0.114 0.000 0.708 33 A CB 1.489 20.531 19.000 0.069 0.000 1.251 33 A HN 0.636 nan 8.150 nan 0.000 0.409 34 T N 0.692 115.294 114.554 0.080 0.000 2.940 34 T HA 0.537 4.887 4.350 -0.000 0.000 0.288 34 T C -0.005 174.726 174.700 0.052 0.000 1.045 34 T CA -0.284 61.852 62.100 0.060 0.000 1.018 34 T CB 1.011 69.914 68.868 0.059 0.000 1.151 34 T HN 1.150 nan 8.240 nan 0.000 0.529 35 V N 2.637 122.574 119.914 0.039 0.000 2.971 35 V HA 0.146 4.266 4.120 -0.000 0.000 0.289 35 V C 1.781 177.915 176.094 0.066 0.000 1.298 35 V CA 1.843 64.160 62.300 0.028 0.000 1.374 35 V CB -0.528 31.313 31.823 0.031 0.000 0.823 35 V HN 1.362 nan 8.190 nan 0.000 0.473 36 G N 3.162 112.014 108.800 0.087 0.000 2.195 36 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.224 36 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.224 36 G C -0.136 174.906 174.900 0.237 0.000 0.990 36 G CA 0.066 45.287 45.100 0.201 0.000 0.639 36 G HN 0.692 nan 8.290 nan 0.000 0.514 37 D N 0.158 120.629 120.400 0.118 0.000 2.229 37 D HA 0.567 5.207 4.640 -0.000 0.000 0.249 37 D C 0.402 176.724 176.300 0.036 0.000 1.027 37 D CA -0.216 53.843 54.000 0.098 0.000 0.923 37 D CB 2.203 43.044 40.800 0.068 0.000 1.174 37 D HN 0.133 nan 8.370 nan 0.000 0.443 38 V N 2.108 122.047 119.914 0.042 0.000 2.481 38 V HA 0.479 4.599 4.120 -0.000 0.000 0.286 38 V C 0.441 176.524 176.094 -0.018 0.000 1.042 38 V CA -0.680 61.608 62.300 -0.019 0.000 0.928 38 V CB 1.108 32.941 31.823 0.017 0.000 0.986 38 V HN 0.386 nan 8.190 nan 0.000 0.462 39 I N 1.648 122.191 120.570 -0.044 0.000 2.730 39 I HA 0.769 4.939 4.170 -0.000 0.000 0.298 39 I C -0.785 175.307 176.117 -0.041 0.000 1.089 39 I CA -1.092 60.189 61.300 -0.032 0.000 1.041 39 I CB 2.299 40.282 38.000 -0.029 0.000 1.235 39 I HN 0.241 nan 8.210 nan 0.000 0.423 40 V N 4.165 124.061 119.914 -0.030 0.000 2.432 40 V HA 0.820 4.940 4.120 -0.000 0.000 0.275 40 V C 0.531 176.604 176.094 -0.036 0.000 1.043 40 V CA -0.020 62.260 62.300 -0.032 0.000 0.925 40 V CB 0.657 32.466 31.823 -0.023 0.000 0.985 40 V HN 0.981 nan 8.190 nan 0.000 0.466 41 A N 3.701 126.492 122.820 -0.047 0.000 2.527 41 A HA 0.866 5.186 4.320 -0.000 0.000 0.293 41 A C -0.505 177.041 177.584 -0.063 0.000 1.117 41 A CA -0.602 51.401 52.037 -0.057 0.000 0.723 41 A CB 2.147 21.101 19.000 -0.076 0.000 1.313 41 A HN 0.681 nan 8.150 nan 0.000 0.411 42 S N 0.070 115.725 115.700 -0.075 0.000 2.454 42 S HA 0.571 5.041 4.470 -0.000 0.000 0.306 42 S C -0.217 174.314 174.600 -0.115 0.000 1.100 42 S CA -0.494 57.662 58.200 -0.074 0.000 1.087 42 S CB 0.696 63.865 63.200 -0.052 0.000 1.019 42 S HN 0.935 nan 8.310 nan 0.000 0.480 43 V N 5.721 125.576 119.914 -0.099 0.000 2.963 43 V HA 0.293 4.413 4.120 -0.000 0.000 0.306 43 V C 0.924 176.939 176.094 -0.133 0.000 1.077 43 V CA 0.051 62.281 62.300 -0.117 0.000 1.124 43 V CB 0.822 32.596 31.823 -0.080 0.000 0.987 43 V HN 0.891 nan 8.190 nan 0.000 0.487 44 K N 1.262 121.560 120.400 -0.170 0.000 2.556 44 K HA 0.262 4.582 4.320 -0.000 0.000 0.201 44 K C 0.298 176.855 176.600 -0.072 0.000 1.423 44 K CA 0.188 56.383 56.287 -0.154 0.000 1.010 44 K CB 0.890 33.171 32.500 -0.365 0.000 1.409 44 K HN 0.806 nan 8.250 nan 0.000 0.538 45 E N 0.690 120.845 120.200 -0.075 0.000 2.343 45 E HA 0.530 4.880 4.350 -0.000 0.000 0.260 45 E C -1.770 174.813 176.600 -0.028 0.000 0.908 45 E CA -0.401 55.984 56.400 -0.025 0.000 0.814 45 E CB 1.536 31.239 29.700 0.005 0.000 1.302 45 E HN 0.154 nan 8.360 nan 0.000 0.408 46 A N 4.724 127.533 122.820 -0.019 0.000 2.380 46 A HA 0.664 4.984 4.320 -0.000 0.000 0.315 46 A C -0.658 176.924 177.584 -0.002 0.000 1.101 46 A CA -0.725 51.303 52.037 -0.015 0.000 0.771 46 A CB 0.920 19.907 19.000 -0.022 0.000 1.287 46 A HN 0.695 nan 8.150 nan 0.000 0.436 47 I N 1.899 122.471 120.570 0.003 0.000 2.612 47 I HA 0.254 4.424 4.170 -0.000 0.000 0.295 47 I C -1.183 174.938 176.117 0.006 0.000 1.011 47 I CA -1.652 59.654 61.300 0.009 0.000 1.326 47 I CB 1.258 39.269 38.000 0.019 0.000 1.427 47 I HN 0.597 nan 8.210 nan 0.000 0.537 48 P HA -0.230 nan 4.420 nan 0.000 0.236 48 P C -0.129 177.173 177.300 0.003 0.000 0.829 48 P CA 1.348 64.451 63.100 0.004 0.000 1.112 48 P CB -0.032 31.671 31.700 0.005 0.000 0.704 49 R N 0.137 120.640 120.500 0.004 0.000 2.893 49 R HA 0.469 4.809 4.340 -0.000 0.000 0.279 49 R C 0.725 177.027 176.300 0.003 0.000 1.076 49 R CA 0.802 56.904 56.100 0.003 0.000 1.203 49 R CB -1.418 28.885 30.300 0.005 0.000 1.137 49 R HN 0.697 nan 8.270 nan 0.000 0.541 50 G N -2.237 106.563 108.800 0.001 0.000 2.535 50 G HA2 0.183 4.143 3.960 -0.000 0.000 0.662 50 G HA3 0.183 4.143 3.960 -0.000 0.000 0.662 50 G C -0.069 174.827 174.900 -0.007 0.000 1.417 50 G CA -0.286 44.813 45.100 -0.001 0.000 0.866 50 G HN 0.613 nan 8.290 nan 0.000 0.647 51 A N 0.071 122.885 122.820 -0.010 0.000 2.247 51 A HA 0.502 4.822 4.320 -0.000 0.000 0.205 51 A C 0.837 178.409 177.584 -0.020 0.000 1.261 51 A CA 1.270 53.299 52.037 -0.014 0.000 0.853 51 A CB -0.152 18.839 19.000 -0.015 0.000 0.793 51 A HN 1.734 nan 8.150 nan 0.000 0.487 52 V N -0.117 119.785 119.914 -0.021 0.000 2.711 52 V HA 0.379 4.499 4.120 -0.000 0.000 0.304 52 V C -0.744 175.335 176.094 -0.024 0.000 1.097 52 V CA -0.816 61.467 62.300 -0.027 0.000 0.906 52 V CB 2.149 33.949 31.823 -0.037 0.000 1.015 52 V HN 0.390 nan 8.190 nan 0.000 0.427 53 K N 1.740 122.125 120.400 -0.024 0.000 2.313 53 K HA 0.629 4.949 4.320 -0.000 0.000 0.235 53 K C -0.230 176.353 176.600 -0.027 0.000 1.035 53 K CA -0.886 55.388 56.287 -0.021 0.000 0.868 53 K CB 1.030 33.521 32.500 -0.015 0.000 1.232 53 K HN 0.673 nan 8.250 nan 0.000 0.459 54 E N 0.227 120.413 120.200 -0.024 0.000 2.452 54 E HA 0.192 4.542 4.350 -0.000 0.000 0.261 54 E C 0.527 177.111 176.600 -0.026 0.000 0.987 54 E CA 0.920 57.304 56.400 -0.028 0.000 0.926 54 E CB 0.152 29.842 29.700 -0.017 0.000 0.934 54 E HN 0.767 nan 8.360 nan 0.000 0.452 55 G N 3.037 111.817 108.800 -0.034 0.000 2.199 55 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.254 55 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.254 55 G C -0.263 174.620 174.900 -0.029 0.000 0.982 55 G CA -0.032 45.052 45.100 -0.028 0.000 0.632 55 G HN 0.575 nan 8.290 nan 0.000 0.529 56 D N 0.545 120.925 120.400 -0.034 0.000 2.350 56 D HA 0.417 5.057 4.640 -0.000 0.000 0.249 56 D C 0.713 176.991 176.300 -0.038 0.000 1.119 56 D CA -0.073 53.907 54.000 -0.032 0.000 0.886 56 D CB 1.732 42.512 40.800 -0.034 0.000 1.195 56 D HN 0.160 nan 8.370 nan 0.000 0.437 57 V N 3.273 123.168 119.914 -0.032 0.000 2.338 57 V HA 0.132 4.252 4.120 -0.000 0.000 0.255 57 V C 0.819 176.891 176.094 -0.037 0.000 1.082 57 V CA -0.505 61.775 62.300 -0.034 0.000 0.951 57 V CB 0.301 32.109 31.823 -0.025 0.000 1.102 57 V HN 0.371 nan 8.190 nan 0.000 0.489 58 V N 2.866 122.752 119.914 -0.048 0.000 3.336 58 V HA 0.708 4.827 4.120 -0.000 0.000 0.314 58 V C -0.221 175.841 176.094 -0.054 0.000 1.088 58 V CA -0.933 61.336 62.300 -0.052 0.000 1.033 58 V CB 1.849 33.633 31.823 -0.064 0.000 1.181 58 V HN 0.694 nan 8.190 nan 0.000 0.449 59 K N 0.627 120.991 120.400 -0.060 0.000 2.371 59 K HA 0.872 5.192 4.320 -0.000 0.000 0.251 59 K C -0.701 175.843 176.600 -0.093 0.000 0.934 59 K CA -0.179 56.069 56.287 -0.065 0.000 0.798 59 K CB 2.087 34.556 32.500 -0.053 0.000 1.204 59 K HN 1.254 nan 8.250 nan 0.000 0.427 60 A N 1.110 123.864 122.820 -0.111 0.000 2.536 60 A HA 0.685 5.005 4.320 -0.000 0.000 0.293 60 A C -1.882 175.587 177.584 -0.192 0.000 1.119 60 A CA -0.664 51.279 52.037 -0.156 0.000 0.654 60 A CB 1.663 20.579 19.000 -0.140 0.000 1.291 60 A HN 0.415 nan 8.150 nan 0.000 0.439 61 V N 0.713 120.473 119.914 -0.257 0.000 2.577 61 V HA 0.605 4.725 4.120 -0.000 0.000 0.303 61 V C -0.620 175.348 176.094 -0.210 0.000 1.042 61 V CA -0.550 61.577 62.300 -0.288 0.000 0.872 61 V CB 1.480 32.940 31.823 -0.605 0.000 0.998 61 V HN 1.083 nan 8.190 nan 0.000 0.423 62 V N 6.838 126.674 119.914 -0.131 0.000 2.872 62 V HA 0.158 4.278 4.120 -0.000 0.000 0.307 62 V C 1.263 177.284 176.094 -0.123 0.000 1.072 62 V CA 1.008 63.244 62.300 -0.107 0.000 1.148 62 V CB 1.186 32.974 31.823 -0.057 0.000 0.954 62 V HN 1.132 nan 8.190 nan 0.000 0.490 63 V N 1.036 120.854 119.914 -0.160 0.000 3.431 63 V HA 0.448 4.568 4.120 -0.000 0.000 0.255 63 V C 0.547 176.421 176.094 -0.367 0.000 1.403 63 V CA -0.030 62.146 62.300 -0.207 0.000 1.101 63 V CB 0.119 31.818 31.823 -0.207 0.000 0.891 63 V HN 0.790 nan 8.190 nan 0.000 0.446 64 R N 1.551 121.825 120.500 -0.376 0.000 2.621 64 R HA 0.696 5.036 4.340 -0.000 0.000 0.284 64 R C -0.946 175.242 176.300 -0.187 0.000 0.998 64 R CA 0.262 55.992 56.100 -0.617 0.000 0.895 64 R CB 2.135 32.047 30.300 -0.647 0.000 1.195 64 R HN 0.502 nan 8.270 nan 0.000 0.450 65 T N -1.563 113.018 114.554 0.044 0.000 2.907 65 T HA 0.302 4.652 4.350 -0.000 0.000 0.292 65 T C 0.470 175.295 174.700 0.207 0.000 1.043 65 T CA -1.026 61.150 62.100 0.128 0.000 1.003 65 T CB 2.470 71.401 68.868 0.105 0.000 1.084 65 T HN 0.461 nan 8.240 nan 0.000 0.483 66 K N 0.160 120.629 120.400 0.115 0.000 2.418 66 K HA 0.233 4.553 4.320 -0.000 0.000 0.195 66 K C 0.397 177.032 176.600 0.060 0.000 1.035 66 K CA 0.460 56.801 56.287 0.090 0.000 1.003 66 K CB 0.039 32.573 32.500 0.057 0.000 0.793 66 K HN 0.445 nan 8.250 nan 0.000 0.494 67 K N 2.448 122.883 120.400 0.058 0.000 2.334 67 K HA 0.062 4.382 4.320 -0.000 0.000 0.265 67 K C -0.905 175.722 176.600 0.044 0.000 1.039 67 K CA -0.670 55.632 56.287 0.025 0.000 0.920 67 K CB 0.443 32.938 32.500 -0.009 0.000 1.160 67 K HN 0.126 nan 8.250 nan 0.000 0.451 68 E N 3.946 124.161 120.200 0.026 0.000 2.556 68 E HA -0.152 4.197 4.350 -0.000 0.000 0.273 68 E C -0.416 176.208 176.600 0.040 0.000 1.123 68 E CA 0.736 57.150 56.400 0.023 0.000 1.033 68 E CB 0.295 29.988 29.700 -0.011 0.000 1.025 68 E HN 0.504 nan 8.360 nan 0.000 0.465 69 I N 0.498 121.098 120.570 0.050 0.000 2.468 69 I HA 0.260 4.430 4.170 -0.000 0.000 0.285 69 I C -0.179 175.958 176.117 0.034 0.000 1.039 69 I CA -0.772 60.563 61.300 0.058 0.000 1.074 69 I CB 1.633 39.697 38.000 0.107 0.000 1.228 69 I HN 0.187 nan 8.210 nan 0.000 0.436 70 K N 6.361 126.776 120.400 0.024 0.000 2.264 70 K HA 0.456 4.776 4.320 -0.000 0.000 0.277 70 K C -0.338 176.274 176.600 0.019 0.000 1.067 70 K CA -0.874 55.421 56.287 0.014 0.000 0.900 70 K CB 0.967 33.471 32.500 0.007 0.000 1.124 70 K HN 0.385 nan 8.250 nan 0.000 0.469 71 R N 2.787 123.298 120.500 0.017 0.000 2.637 71 R HA 0.071 4.411 4.340 -0.000 0.000 0.269 71 R C -1.471 174.836 176.300 0.012 0.000 1.089 71 R CA -1.855 54.256 56.100 0.019 0.000 1.177 71 R CB -0.194 30.117 30.300 0.018 0.000 1.091 71 R HN 0.452 nan 8.270 nan 0.000 0.540 72 P HA -0.177 nan 4.420 nan 0.000 0.216 72 P C 0.337 177.641 177.300 0.006 0.000 1.150 72 P CA 1.363 64.468 63.100 0.009 0.000 0.837 72 P CB -0.044 31.661 31.700 0.009 0.000 0.786 73 D N -0.702 119.702 120.400 0.006 0.000 2.368 73 D HA -0.040 4.600 4.640 -0.000 0.000 0.250 73 D C 1.322 177.624 176.300 0.002 0.000 1.142 73 D CA 0.813 54.816 54.000 0.004 0.000 0.925 73 D CB -1.193 39.610 40.800 0.004 0.000 0.896 73 D HN 0.277 nan 8.370 nan 0.000 0.525 74 G N 0.942 109.743 108.800 0.003 0.000 2.205 74 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.269 74 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.269 74 G C 0.415 175.313 174.900 -0.003 0.000 0.977 74 G CA 0.819 45.919 45.100 0.000 0.000 0.652 74 G HN 0.755 nan 8.290 nan 0.000 0.539 75 S N -0.537 115.161 115.700 -0.003 0.000 2.616 75 S HA 0.876 5.346 4.470 -0.000 0.000 0.277 75 S C 0.158 174.751 174.600 -0.011 0.000 1.234 75 S CA 0.293 58.487 58.200 -0.009 0.000 1.028 75 S CB 2.439 65.633 63.200 -0.010 0.000 0.988 75 S HN 1.794 nan 8.310 nan 0.000 0.522 76 A N 1.141 123.948 122.820 -0.022 0.000 2.330 76 A HA 0.847 5.167 4.320 -0.000 0.000 0.329 76 A C -0.927 176.621 177.584 -0.060 0.000 1.135 76 A CA -0.794 51.227 52.037 -0.028 0.000 0.817 76 A CB 0.883 19.867 19.000 -0.027 0.000 1.269 76 A HN 0.930 nan 8.150 nan 0.000 0.469 77 I N 0.142 120.668 120.570 -0.074 0.000 2.533 77 I HA 0.614 4.784 4.170 -0.000 0.000 0.290 77 I C -0.425 175.536 176.117 -0.259 0.000 1.056 77 I CA -0.553 60.633 61.300 -0.190 0.000 1.057 77 I CB 1.694 39.595 38.000 -0.165 0.000 1.240 77 I HN 0.695 nan 8.210 nan 0.000 0.423 78 R N 6.404 126.659 120.500 -0.408 0.000 2.502 78 R HA 0.608 4.948 4.340 -0.000 0.000 0.300 78 R C -1.826 174.199 176.300 -0.458 0.000 0.984 78 R CA -0.465 55.453 56.100 -0.304 0.000 0.882 78 R CB 1.008 31.230 30.300 -0.131 0.000 1.180 78 R HN 0.469 nan 8.270 nan 0.000 0.444 79 F N 1.557 121.510 119.950 0.005 0.000 2.432 79 F HA 0.267 4.794 4.527 -0.000 0.000 0.329 79 F C 1.216 177.021 175.800 0.008 0.000 1.076 79 F CA -0.790 57.215 58.000 0.008 0.000 1.018 79 F CB 1.197 40.202 39.000 0.009 0.000 1.201 79 F HN 0.450 nan 8.300 nan 0.000 0.489 80 D N 0.692 121.202 120.400 0.182 0.000 2.378 80 D HA -0.013 4.627 4.640 -0.000 0.000 0.227 80 D C -0.364 175.998 176.300 0.104 0.000 1.012 80 D CA 1.005 55.070 54.000 0.108 0.000 0.905 80 D CB -0.241 40.605 40.800 0.075 0.000 0.895 80 D HN 0.594 nan 8.370 nan 0.000 0.532 81 D N -0.744 119.733 120.400 0.129 0.000 2.836 81 D HA 0.034 4.674 4.640 -0.000 0.000 0.215 81 D C -0.857 175.473 176.300 0.049 0.000 1.255 81 D CA -0.673 53.373 54.000 0.078 0.000 0.822 81 D CB 0.261 41.096 40.800 0.059 0.000 1.656 81 D HN -0.366 nan 8.370 nan 0.000 0.511 82 N N 0.086 118.807 118.700 0.035 0.000 2.497 82 N HA 0.607 5.347 4.740 -0.000 0.000 0.268 82 N C -0.607 174.889 175.510 -0.024 0.000 1.171 82 N CA -0.009 53.045 53.050 0.007 0.000 0.948 82 N CB 1.338 39.840 38.487 0.025 0.000 1.069 82 N HN 0.641 nan 8.380 nan 0.000 0.460 83 A N 0.562 123.339 122.820 -0.072 0.000 2.515 83 A HA 0.894 5.214 4.320 -0.000 0.000 0.298 83 A C -1.147 176.363 177.584 -0.123 0.000 1.059 83 A CA -0.607 51.372 52.037 -0.096 0.000 0.698 83 A CB 1.369 20.299 19.000 -0.116 0.000 1.289 83 A HN 0.676 nan 8.150 nan 0.000 0.404 84 A N 0.393 123.138 122.820 -0.126 0.000 2.485 84 A HA 0.869 5.189 4.320 -0.000 0.000 0.292 84 A C -1.290 176.194 177.584 -0.167 0.000 1.147 84 A CA -0.608 51.343 52.037 -0.144 0.000 0.750 84 A CB 1.473 20.399 19.000 -0.123 0.000 1.331 84 A HN 1.482 nan 8.150 nan 0.000 0.419 85 V N 1.178 120.981 119.914 -0.185 0.000 2.540 85 V HA 0.349 4.469 4.120 -0.000 0.000 0.302 85 V C -0.686 175.301 176.094 -0.178 0.000 1.035 85 V CA -0.411 61.775 62.300 -0.191 0.000 0.873 85 V CB 1.545 33.248 31.823 -0.200 0.000 0.992 85 V HN 0.725 nan 8.190 nan 0.000 0.428 86 I N 5.947 126.425 120.570 -0.152 0.000 2.648 86 I HA 0.170 4.340 4.170 -0.000 0.000 0.284 86 I C -0.028 176.013 176.117 -0.126 0.000 1.153 86 I CA 0.749 61.972 61.300 -0.127 0.000 1.426 86 I CB 0.239 38.177 38.000 -0.103 0.000 1.381 86 I HN 0.253 nan 8.210 nan 0.000 0.571 87 I N 5.333 125.833 120.570 -0.116 0.000 2.647 87 I HA 0.301 4.471 4.170 -0.000 0.000 0.295 87 I C -0.026 176.051 176.117 -0.066 0.000 1.078 87 I CA -0.949 60.288 61.300 -0.104 0.000 1.048 87 I CB 1.607 39.519 38.000 -0.145 0.000 1.239 87 I HN 0.637 nan 8.210 nan 0.000 0.421 88 N N 3.696 122.369 118.700 -0.044 0.000 2.381 88 N HA 0.094 4.834 4.740 -0.000 0.000 0.289 88 N C 0.226 175.724 175.510 -0.019 0.000 1.288 88 N CA -0.231 52.802 53.050 -0.028 0.000 0.960 88 N CB 0.073 38.550 38.487 -0.016 0.000 1.116 88 N HN 0.350 nan 8.380 nan 0.000 0.557 89 N N -2.026 116.668 118.700 -0.010 0.000 2.521 89 N HA 0.026 4.766 4.740 -0.000 0.000 0.188 89 N C -0.610 174.907 175.510 0.011 0.000 1.146 89 N CA 0.324 53.373 53.050 -0.002 0.000 0.893 89 N CB 0.042 38.527 38.487 -0.003 0.000 0.975 89 N HN 0.486 nan 8.380 nan 0.000 0.451 90 Q N -0.241 119.568 119.800 0.015 0.000 2.318 90 Q HA 0.379 4.719 4.340 -0.000 0.000 0.371 90 Q C 0.283 176.313 176.000 0.050 0.000 0.896 90 Q CA -0.128 55.693 55.803 0.030 0.000 1.134 90 Q CB 0.453 29.204 28.738 0.021 0.000 1.329 90 Q HN 0.096 nan 8.270 nan 0.000 0.413 91 L N -1.588 119.673 121.223 0.063 0.000 5.337 91 L HA -0.367 3.973 4.340 -0.000 0.000 0.446 91 L C 0.417 177.327 176.870 0.067 0.000 1.007 91 L CA 1.220 56.125 54.840 0.108 0.000 1.109 91 L CB -0.949 41.260 42.059 0.251 0.000 1.666 91 L HN 0.465 nan 8.230 nan 0.000 0.714 92 E N 2.805 123.030 120.200 0.041 0.000 2.344 92 E HA 0.118 4.468 4.350 -0.000 0.000 0.270 92 E C -1.835 174.757 176.600 -0.012 0.000 1.021 92 E CA -1.614 54.800 56.400 0.024 0.000 0.887 92 E CB 0.691 30.403 29.700 0.019 0.000 0.997 92 E HN 0.094 nan 8.360 nan 0.000 0.429 93 P HA -0.082 nan 4.420 nan 0.000 0.261 93 P C -0.142 177.131 177.300 -0.045 0.000 1.203 93 P CA 0.261 63.328 63.100 -0.056 0.000 0.767 93 P CB 0.698 32.364 31.700 -0.055 0.000 0.785 94 R N 2.254 122.722 120.500 -0.054 0.000 2.293 94 R HA -0.017 4.323 4.340 -0.000 0.000 0.219 94 R C 1.399 177.675 176.300 -0.039 0.000 1.091 94 R CA 0.876 56.951 56.100 -0.043 0.000 1.004 94 R CB -0.324 29.948 30.300 -0.047 0.000 0.865 94 R HN 0.558 nan 8.270 nan 0.000 0.469 95 G N -0.753 108.017 108.800 -0.050 0.000 2.753 95 G HA2 0.241 4.201 3.960 -0.000 0.000 0.285 95 G HA3 0.241 4.201 3.960 -0.000 0.000 0.285 95 G C 0.258 175.142 174.900 -0.027 0.000 1.344 95 G CA 0.008 45.083 45.100 -0.043 0.000 1.050 95 G HN 0.148 nan 8.290 nan 0.000 0.532 96 T N -3.235 111.312 114.554 -0.011 0.000 3.332 96 T HA 0.482 4.832 4.350 -0.000 0.000 0.304 96 T C 0.226 174.939 174.700 0.021 0.000 0.971 96 T CA -0.337 61.766 62.100 0.005 0.000 0.954 96 T CB 0.243 69.120 68.868 0.015 0.000 1.175 96 T HN 0.367 nan 8.240 nan 0.000 0.519 97 R N 0.578 121.085 120.500 0.011 0.000 2.633 97 R HA 0.510 4.850 4.340 -0.000 0.000 0.256 97 R C -2.231 174.035 176.300 -0.057 0.000 1.131 97 R CA -0.423 55.709 56.100 0.053 0.000 0.994 97 R CB 1.899 32.300 30.300 0.168 0.000 1.261 97 R HN 0.223 nan 8.270 nan 0.000 0.446 98 V N 4.671 124.552 119.914 -0.055 0.000 2.588 98 V HA 0.733 4.853 4.120 -0.000 0.000 0.304 98 V C -1.218 174.859 176.094 -0.028 0.000 1.042 98 V CA -0.629 61.525 62.300 -0.244 0.000 0.877 98 V CB 1.392 33.113 31.823 -0.171 0.000 0.996 98 V HN 0.521 nan 8.190 nan 0.000 0.425 99 F N 3.754 123.693 119.950 -0.019 0.000 2.450 99 F HA 0.980 5.507 4.527 -0.000 0.000 0.328 99 F C 0.857 176.648 175.800 -0.015 0.000 1.068 99 F CA -1.054 56.939 58.000 -0.011 0.000 1.007 99 F CB 0.527 39.523 39.000 -0.008 0.000 1.251 99 F HN 1.076 nan 8.300 nan 0.000 0.492 100 G N 1.195 110.108 108.800 0.190 0.000 2.764 100 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.686 100 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.686 100 G C -3.017 171.914 174.900 0.052 0.000 1.258 100 G CA -1.374 43.786 45.100 0.100 0.000 0.846 100 G HN 0.613 nan 8.290 nan 0.000 0.596 101 P HA 0.394 nan 4.420 nan 0.000 0.266 101 P C 0.613 177.907 177.300 -0.010 0.000 1.195 101 P CA 0.477 63.627 63.100 0.083 0.000 0.768 101 P CB 1.247 33.054 31.700 0.178 0.000 0.838 102 V N -0.184 119.721 119.914 -0.016 0.000 3.177 102 V HA 0.874 4.994 4.120 -0.000 0.000 0.319 102 V C -0.205 175.875 176.094 -0.024 0.000 1.125 102 V CA -1.442 60.791 62.300 -0.111 0.000 1.029 102 V CB 1.304 33.084 31.823 -0.072 0.000 1.119 102 V HN 0.638 nan 8.190 nan 0.000 0.452 103 A N 1.708 124.492 122.820 -0.060 0.000 2.320 103 A HA 0.528 4.848 4.320 -0.000 0.000 0.287 103 A C 1.160 178.791 177.584 0.079 0.000 1.181 103 A CA -0.204 51.885 52.037 0.086 0.000 0.831 103 A CB 0.311 19.359 19.000 0.080 0.000 1.102 103 A HN 1.115 nan 8.150 nan 0.000 0.513 104 R N 1.479 122.037 120.500 0.096 0.000 2.341 104 R HA -0.127 4.213 4.340 -0.000 0.000 0.213 104 R C 0.469 176.806 176.300 0.062 0.000 1.082 104 R CA 1.557 57.699 56.100 0.069 0.000 1.017 104 R CB -0.166 30.170 30.300 0.061 0.000 0.860 104 R HN 0.664 nan 8.270 nan 0.000 0.473 105 E N 1.470 121.714 120.200 0.073 0.000 2.171 105 E HA -0.144 4.206 4.350 -0.000 0.000 0.197 105 E C 1.780 178.419 176.600 0.065 0.000 0.997 105 E CA 1.332 57.770 56.400 0.065 0.000 0.810 105 E CB -0.174 29.571 29.700 0.075 0.000 0.738 105 E HN 0.374 nan 8.360 nan 0.000 0.467 106 L N -0.102 121.172 121.223 0.086 0.000 1.978 106 L HA -0.307 4.033 4.340 -0.000 0.000 0.218 106 L C 2.575 179.481 176.870 0.060 0.000 1.075 106 L CA 1.834 56.752 54.840 0.130 0.000 0.767 106 L CB -0.571 41.571 42.059 0.139 0.000 0.890 106 L HN 0.140 nan 8.230 nan 0.000 0.434 107 R N 0.177 120.702 120.500 0.042 0.000 2.222 107 R HA -0.279 4.061 4.340 -0.000 0.000 0.235 107 R C 2.407 178.691 176.300 -0.027 0.000 1.112 107 R CA 2.635 58.742 56.100 0.011 0.000 0.897 107 R CB -0.453 29.857 30.300 0.016 0.000 0.882 107 R HN 0.556 nan 8.270 nan 0.000 0.429 108 E N 0.528 120.715 120.200 -0.021 0.000 2.110 108 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 108 E C 1.512 178.061 176.600 -0.085 0.000 0.988 108 E CA 1.178 57.553 56.400 -0.042 0.000 0.804 108 E CB -0.287 29.400 29.700 -0.021 0.000 0.745 108 E HN 0.302 nan 8.360 nan 0.000 0.458 109 K N 0.389 120.743 120.400 -0.076 0.000 2.218 109 K HA -0.114 4.206 4.320 -0.000 0.000 0.205 109 K C 1.361 177.718 176.600 -0.405 0.000 1.046 109 K CA 1.320 57.526 56.287 -0.136 0.000 0.933 109 K CB -0.260 32.239 32.500 -0.002 0.000 0.728 109 K HN 0.520 nan 8.250 nan 0.000 0.454 110 G N 0.307 108.846 108.800 -0.436 0.000 2.151 110 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.140 110 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.140 110 G C -0.302 174.140 174.900 -0.762 0.000 1.020 110 G CA -0.588 44.143 45.100 -0.615 0.000 0.688 110 G HN 0.129 nan 8.290 nan 0.000 0.500 111 F N 1.529 121.472 119.950 -0.010 0.000 2.449 111 F HA 0.550 5.076 4.527 -0.000 0.000 0.344 111 F C 1.667 177.459 175.800 -0.013 0.000 1.180 111 F CA -1.245 56.746 58.000 -0.014 0.000 1.209 111 F CB 0.611 39.599 39.000 -0.021 0.000 1.440 111 F HN -0.067 nan 8.300 nan 0.000 0.526 112 M N 0.239 119.891 119.600 0.088 0.000 2.084 112 M HA -0.183 4.297 4.480 -0.000 0.000 0.259 112 M C 2.173 178.511 176.300 0.063 0.000 1.072 112 M CA 1.777 57.111 55.300 0.055 0.000 1.107 112 M CB -0.745 31.868 32.600 0.022 0.000 1.299 112 M HN 0.380 nan 8.290 nan 0.000 0.413 113 K N 0.248 120.685 120.400 0.062 0.000 2.107 113 K HA -0.219 4.101 4.320 -0.000 0.000 0.211 113 K C 1.825 178.449 176.600 0.039 0.000 1.049 113 K CA 1.640 57.954 56.287 0.045 0.000 0.927 113 K CB -0.640 31.885 32.500 0.041 0.000 0.714 113 K HN 0.204 nan 8.250 nan 0.000 0.452 114 I N 0.738 121.338 120.570 0.050 0.000 2.072 114 I HA -0.265 3.905 4.170 -0.000 0.000 0.235 114 I C 2.335 178.466 176.117 0.024 0.000 1.058 114 I CA 1.153 62.465 61.300 0.020 0.000 1.320 114 I CB -1.065 36.941 38.000 0.009 0.000 1.047 114 I HN -0.147 nan 8.210 nan 0.000 0.397 115 V N 1.378 121.319 119.914 0.045 0.000 2.311 115 V HA -0.388 3.732 4.120 -0.000 0.000 0.259 115 V C 2.650 178.763 176.094 0.031 0.000 1.086 115 V CA 2.540 64.864 62.300 0.040 0.000 1.078 115 V CB -1.691 30.163 31.823 0.051 0.000 0.668 115 V HN 0.688 nan 8.190 nan 0.000 0.452 116 S N -0.078 115.641 115.700 0.031 0.000 2.382 116 S HA -0.143 4.327 4.470 -0.000 0.000 0.228 116 S C 1.889 176.506 174.600 0.027 0.000 1.027 116 S CA 1.718 59.934 58.200 0.027 0.000 0.991 116 S CB -0.599 62.616 63.200 0.025 0.000 0.823 116 S HN 0.536 nan 8.310 nan 0.000 0.469 117 L N 1.879 123.117 121.223 0.025 0.000 1.988 117 L HA 0.098 4.438 4.340 -0.000 0.000 0.207 117 L C 1.796 178.688 176.870 0.036 0.000 1.071 117 L CA 0.618 55.475 54.840 0.029 0.000 0.744 117 L CB -1.138 40.932 42.059 0.018 0.000 0.893 117 L HN 0.406 nan 8.230 nan 0.000 0.433 118 A N 1.254 124.088 122.820 0.023 0.000 2.600 118 A HA -0.056 4.264 4.320 -0.000 0.000 0.244 118 A C -1.387 176.224 177.584 0.045 0.000 1.016 118 A CA -0.430 51.624 52.037 0.028 0.000 0.778 118 A CB -0.549 18.458 19.000 0.011 0.000 0.920 118 A HN 0.253 nan 8.150 nan 0.000 0.513 119 P HA -0.012 nan 4.420 nan 0.000 0.244 119 P C 0.071 177.403 177.300 0.052 0.000 1.211 119 P CA 0.967 64.101 63.100 0.057 0.000 0.760 119 P CB 0.067 31.808 31.700 0.068 0.000 0.961 120 E N -1.343 118.889 120.200 0.054 0.000 2.470 120 E HA 0.254 4.604 4.350 -0.000 0.000 0.287 120 E C -1.954 174.685 176.600 0.065 0.000 1.126 120 E CA -0.559 55.875 56.400 0.057 0.000 0.902 120 E CB 1.820 31.559 29.700 0.065 0.000 1.196 120 E HN -0.341 nan 8.360 nan 0.000 0.430 121 V N 4.626 124.579 119.914 0.065 0.000 2.443 121 V HA 0.488 4.608 4.120 -0.000 0.000 0.293 121 V C 0.019 176.168 176.094 0.092 0.000 1.021 121 V CA -0.551 61.794 62.300 0.075 0.000 0.848 121 V CB 1.088 32.945 31.823 0.057 0.000 0.998 121 V HN 0.530 nan 8.190 nan 0.000 0.424 122 L N 0.000 121.308 121.223 0.141 0.000 2.949 122 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 122 L CA 0.000 54.923 54.840 0.138 0.000 0.813 122 L CB 0.000 42.157 42.059 0.163 0.000 0.961 122 L HN 0.000 nan 8.230 nan 0.000 0.502