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 3huy_1_H DATA FIRST_RESID 1 DATA SEQUENCE MLTDPIADML TRIRNATRVY KESTDVPASR FKEEILRILA REGFIKGYER DATA SEQUENCE VDVDGKPYLR VYLKYGPRRQ GPDPRPEQVI HHIRRISKPG RRVYVGVKEI DATA SEQUENCE PRVRRGLGIA ILSTSKGVLT DREARKLGVG GELICEVW 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 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 L N 4.803 126.019 121.223 -0.012 0.000 3.339 2 L HA -0.188 4.152 4.340 -0.000 0.000 0.610 2 L C 1.131 177.990 176.870 -0.019 0.000 1.015 2 L CA 1.539 56.369 54.840 -0.017 0.000 1.223 2 L CB -1.156 40.891 42.059 -0.020 0.000 1.327 2 L HN 0.922 nan 8.230 nan 0.000 0.716 3 T N 1.062 115.605 114.554 -0.019 0.000 2.443 3 T HA -0.208 4.142 4.350 -0.000 0.000 0.248 3 T C 0.604 175.291 174.700 -0.022 0.000 1.247 3 T CA 1.285 63.373 62.100 -0.019 0.000 1.261 3 T CB -0.019 68.837 68.868 -0.019 0.000 0.867 3 T HN 0.713 nan 8.240 nan 0.000 0.394 4 D N 2.008 122.394 120.400 -0.023 0.000 2.344 4 D HA 0.423 5.063 4.640 -0.000 0.000 0.239 4 D C -2.053 174.235 176.300 -0.021 0.000 1.064 4 D CA -2.492 51.495 54.000 -0.022 0.000 0.829 4 D CB 2.069 42.856 40.800 -0.021 0.000 1.129 4 D HN 0.010 nan 8.370 nan 0.000 0.506 5 P HA -0.028 nan 4.420 nan 0.000 0.213 5 P C 1.295 178.585 177.300 -0.016 0.000 1.170 5 P CA 0.488 63.575 63.100 -0.022 0.000 0.889 5 P CB 0.172 31.862 31.700 -0.016 0.000 0.782 6 I N 0.477 121.066 120.570 0.032 0.000 2.143 6 I HA -0.299 3.871 4.170 -0.000 0.000 0.245 6 I C 2.369 178.477 176.117 -0.015 0.000 1.068 6 I CA 2.220 63.547 61.300 0.045 0.000 1.326 6 I CB -1.786 36.324 38.000 0.184 0.000 1.028 6 I HN -0.094 nan 8.210 nan 0.000 0.412 7 A N -0.155 122.656 122.820 -0.015 0.000 1.968 7 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 7 A C 2.044 179.594 177.584 -0.056 0.000 1.169 7 A CA 1.782 53.794 52.037 -0.041 0.000 0.638 7 A CB -0.896 18.084 19.000 -0.035 0.000 0.812 7 A HN 0.546 nan 8.150 nan 0.000 0.446 8 D N -0.712 119.658 120.400 -0.050 0.000 2.117 8 D HA -0.202 4.438 4.640 -0.000 0.000 0.198 8 D C 1.939 178.196 176.300 -0.072 0.000 0.982 8 D CA 1.649 55.615 54.000 -0.057 0.000 0.828 8 D CB -0.236 40.533 40.800 -0.052 0.000 0.967 8 D HN 0.403 nan 8.370 nan 0.000 0.464 9 M N 0.043 119.596 119.600 -0.079 0.000 2.086 9 M HA -0.113 4.367 4.480 -0.000 0.000 0.261 9 M C 1.925 178.162 176.300 -0.105 0.000 1.067 9 M CA 1.239 56.481 55.300 -0.096 0.000 1.116 9 M CB -0.196 32.340 32.600 -0.108 0.000 1.348 9 M HN 0.153 nan 8.290 nan 0.000 0.407 10 L N -0.001 121.156 121.223 -0.111 0.000 2.270 10 L HA -0.234 4.106 4.340 -0.000 0.000 0.217 10 L C 1.926 178.714 176.870 -0.137 0.000 1.107 10 L CA 1.540 56.298 54.840 -0.136 0.000 0.772 10 L CB -0.903 41.071 42.059 -0.142 0.000 0.902 10 L HN 0.452 nan 8.230 nan 0.000 0.439 11 T N -2.086 112.401 114.554 -0.111 0.000 3.031 11 T HA -0.062 4.288 4.350 -0.000 0.000 0.254 11 T C 1.938 176.585 174.700 -0.089 0.000 1.060 11 T CA 0.185 62.223 62.100 -0.103 0.000 1.135 11 T CB 0.029 68.846 68.868 -0.085 0.000 0.896 11 T HN 0.210 nan 8.240 nan 0.000 0.472 12 R N 0.750 121.201 120.500 -0.082 0.000 2.193 12 R HA 0.063 4.403 4.340 -0.000 0.000 0.229 12 R C 1.803 178.062 176.300 -0.068 0.000 1.110 12 R CA 1.090 57.149 56.100 -0.069 0.000 0.988 12 R CB -0.275 29.983 30.300 -0.070 0.000 0.871 12 R HN 0.418 nan 8.270 nan 0.000 0.458 13 I N -1.216 119.303 120.570 -0.086 0.000 2.867 13 I HA -0.040 4.130 4.170 -0.000 0.000 0.265 13 I C 2.349 178.408 176.117 -0.098 0.000 1.162 13 I CA 0.198 61.447 61.300 -0.086 0.000 1.471 13 I CB -0.157 37.781 38.000 -0.104 0.000 1.123 13 I HN 0.071 nan 8.210 nan 0.000 0.440 14 R N 1.246 121.675 120.500 -0.117 0.000 2.235 14 R HA -0.061 4.279 4.340 -0.000 0.000 0.213 14 R C 1.631 177.870 176.300 -0.102 0.000 1.059 14 R CA 0.971 56.992 56.100 -0.131 0.000 0.997 14 R CB 0.076 30.286 30.300 -0.152 0.000 0.884 14 R HN 0.415 nan 8.270 nan 0.000 0.462 15 N N -0.166 118.486 118.700 -0.081 0.000 2.499 15 N HA 0.012 4.752 4.740 -0.000 0.000 0.182 15 N C 1.546 177.021 175.510 -0.057 0.000 1.034 15 N CA 0.881 53.889 53.050 -0.070 0.000 0.882 15 N CB -0.122 38.330 38.487 -0.059 0.000 1.125 15 N HN 0.117 nan 8.380 nan 0.000 0.436 16 A N 1.661 124.459 122.820 -0.036 0.000 1.849 16 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 16 A C 2.463 180.075 177.584 0.047 0.000 1.202 16 A CA 3.084 55.124 52.037 0.003 0.000 0.629 16 A CB -1.569 17.439 19.000 0.013 0.000 0.834 16 A HN 0.500 nan 8.150 nan 0.000 0.447 17 T N -2.056 112.523 114.554 0.042 0.000 2.624 17 T HA -0.277 4.073 4.350 -0.000 0.000 0.268 17 T C 1.875 176.620 174.700 0.075 0.000 1.041 17 T CA 1.821 63.986 62.100 0.108 0.000 1.159 17 T CB -0.454 68.380 68.868 -0.058 0.000 0.863 17 T HN 0.325 nan 8.240 nan 0.000 0.434 18 R N 1.253 121.711 120.500 -0.070 0.000 2.226 18 R HA -0.016 4.324 4.340 -0.000 0.000 0.246 18 R C 2.208 178.272 176.300 -0.393 0.000 1.161 18 R CA 1.284 57.281 56.100 -0.172 0.000 0.997 18 R CB -0.763 29.458 30.300 -0.131 0.000 0.870 18 R HN 0.719 nan 8.270 nan 0.000 0.465 19 V N -5.264 114.427 119.914 -0.372 0.000 3.346 19 V HA 0.331 4.451 4.120 -0.000 0.000 0.309 19 V C -0.867 174.937 176.094 -0.482 0.000 1.457 19 V CA -1.075 60.924 62.300 -0.503 0.000 1.069 19 V CB -0.782 30.916 31.823 -0.208 0.000 0.944 19 V HN 0.208 nan 8.190 nan 0.000 0.449 20 Y N -0.855 119.491 120.300 0.077 0.000 2.526 20 Y HA 0.017 4.567 4.550 -0.000 0.000 0.022 20 Y C -0.092 175.807 175.900 -0.002 0.000 1.721 20 Y CA 0.634 58.675 58.100 -0.100 0.000 1.405 20 Y CB -1.250 36.967 38.460 -0.404 0.000 2.052 20 Y HN 0.663 nan 8.280 nan 0.000 0.257 21 K N 1.121 121.663 120.400 0.236 0.000 2.633 21 K HA 0.330 4.650 4.320 -0.000 0.000 0.268 21 K C 0.472 177.195 176.600 0.204 0.000 1.005 21 K CA 0.033 56.420 56.287 0.167 0.000 0.976 21 K CB 1.143 33.720 32.500 0.129 0.000 1.372 21 K HN 0.550 nan 8.250 nan 0.000 0.420 22 E N 2.094 122.382 120.200 0.145 0.000 2.132 22 E HA -0.248 4.102 4.350 -0.000 0.000 0.218 22 E C -0.008 176.700 176.600 0.178 0.000 1.058 22 E CA 2.552 59.065 56.400 0.189 0.000 0.882 22 E CB 0.076 29.867 29.700 0.152 0.000 0.774 22 E HN 0.613 nan 8.360 nan 0.000 0.467 23 S N -4.040 111.686 115.700 0.043 0.000 2.669 23 S HA 0.520 4.990 4.470 -0.000 0.000 0.266 23 S C -1.100 173.459 174.600 -0.068 0.000 1.149 23 S CA -0.524 57.624 58.200 -0.085 0.000 0.842 23 S CB 1.554 64.466 63.200 -0.481 0.000 1.160 23 S HN 0.015 nan 8.310 nan 0.000 0.487 24 T N 1.819 116.318 114.554 -0.092 0.000 3.011 24 T HA 0.540 4.890 4.350 -0.000 0.000 0.303 24 T C -1.217 173.455 174.700 -0.046 0.000 0.997 24 T CA -0.522 61.550 62.100 -0.047 0.000 1.007 24 T CB 1.320 70.171 68.868 -0.029 0.000 1.017 24 T HN 0.632 nan 8.240 nan 0.000 0.443 25 D N 1.308 121.712 120.400 0.006 0.000 2.223 25 D HA 0.485 5.125 4.640 -0.000 0.000 0.250 25 D C 0.089 176.405 176.300 0.025 0.000 1.287 25 D CA 0.048 54.098 54.000 0.083 0.000 0.977 25 D CB 0.413 41.366 40.800 0.255 0.000 1.177 25 D HN 0.402 nan 8.370 nan 0.000 0.536 26 V N -0.847 119.043 119.914 -0.040 0.000 2.700 26 V HA 0.157 4.277 4.120 -0.000 0.000 0.246 26 V C -2.865 172.863 176.094 -0.609 0.000 1.817 26 V CA -1.323 60.801 62.300 -0.294 0.000 0.832 26 V CB 1.496 33.216 31.823 -0.171 0.000 1.340 26 V HN 0.309 nan 8.190 nan 0.000 0.479 27 P HA 0.260 nan 4.420 nan 0.000 0.268 27 P C -0.655 176.438 177.300 -0.345 0.000 1.189 27 P CA 0.992 63.629 63.100 -0.772 0.000 0.771 27 P CB 0.415 31.848 31.700 -0.446 0.000 0.822 28 A N 1.752 124.463 122.820 -0.182 0.000 2.317 28 A HA 0.621 4.941 4.320 -0.000 0.000 0.327 28 A C -0.202 177.357 177.584 -0.042 0.000 1.178 28 A CA -0.166 51.825 52.037 -0.077 0.000 0.817 28 A CB 0.717 19.721 19.000 0.007 0.000 1.189 28 A HN 0.397 nan 8.150 nan 0.000 0.489 29 S N 0.924 116.602 115.700 -0.036 0.000 2.547 29 S HA 0.400 4.870 4.470 -0.000 0.000 0.281 29 S C 0.906 175.517 174.600 0.019 0.000 1.118 29 S CA -0.616 57.590 58.200 0.011 0.000 0.947 29 S CB 1.416 64.642 63.200 0.042 0.000 1.053 29 S HN 0.819 nan 8.310 nan 0.000 0.482 30 R N 2.319 122.851 120.500 0.053 0.000 2.105 30 R HA -0.110 4.230 4.340 -0.000 0.000 0.239 30 R C 1.664 178.010 176.300 0.077 0.000 1.135 30 R CA 2.002 58.136 56.100 0.057 0.000 0.967 30 R CB -0.435 29.909 30.300 0.074 0.000 0.861 30 R HN 0.720 nan 8.270 nan 0.000 0.442 31 F N 1.619 121.540 119.950 -0.047 0.000 2.134 31 F HA -0.145 4.382 4.527 -0.000 0.000 0.299 31 F C 1.654 177.405 175.800 -0.082 0.000 1.097 31 F CA 1.658 59.628 58.000 -0.051 0.000 1.264 31 F CB -0.039 38.935 39.000 -0.043 0.000 1.001 31 F HN -0.069 nan 8.300 nan 0.000 0.479 32 K N 0.035 120.356 120.400 -0.131 0.000 2.148 32 K HA -0.139 4.181 4.320 -0.000 0.000 0.204 32 K C 1.780 178.164 176.600 -0.360 0.000 1.050 32 K CA 1.464 57.586 56.287 -0.275 0.000 0.942 32 K CB -0.327 32.066 32.500 -0.177 0.000 0.724 32 K HN 0.407 nan 8.250 nan 0.000 0.446 33 E N 0.820 120.824 120.200 -0.327 0.000 2.338 33 E HA -0.152 4.198 4.350 -0.000 0.000 0.197 33 E C 1.565 177.959 176.600 -0.344 0.000 1.007 33 E CA 0.685 56.786 56.400 -0.498 0.000 0.849 33 E CB 0.144 29.699 29.700 -0.242 0.000 0.774 33 E HN 0.305 nan 8.360 nan 0.000 0.506 34 E N 0.799 120.844 120.200 -0.258 0.000 2.033 34 E HA -0.063 4.287 4.350 -0.000 0.000 0.189 34 E C 2.247 178.717 176.600 -0.218 0.000 0.979 34 E CA 0.509 56.796 56.400 -0.187 0.000 0.802 34 E CB -0.265 29.317 29.700 -0.196 0.000 0.763 34 E HN 0.302 nan 8.360 nan 0.000 0.449 35 I N 1.247 121.613 120.570 -0.341 0.000 2.208 35 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 35 I C 2.510 178.517 176.117 -0.183 0.000 1.097 35 I CA 0.920 62.054 61.300 -0.277 0.000 1.363 35 I CB -0.303 37.485 38.000 -0.353 0.000 1.051 35 I HN 0.026 nan 8.210 nan 0.000 0.413 36 L N 0.039 121.109 121.223 -0.254 0.000 2.017 36 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 36 L C 2.797 179.657 176.870 -0.017 0.000 1.073 36 L CA 1.330 56.044 54.840 -0.210 0.000 0.745 36 L CB -0.601 41.127 42.059 -0.551 0.000 0.894 36 L HN 0.213 nan 8.230 nan 0.000 0.432 37 R N 0.636 121.126 120.500 -0.016 0.000 2.127 37 R HA -0.221 4.119 4.340 -0.000 0.000 0.228 37 R C 2.331 178.696 176.300 0.107 0.000 1.125 37 R CA 2.205 58.410 56.100 0.175 0.000 0.904 37 R CB -0.488 29.897 30.300 0.141 0.000 0.831 37 R HN 0.208 nan 8.270 nan 0.000 0.431 38 I N 1.046 121.647 120.570 0.053 0.000 2.113 38 I HA -0.377 3.793 4.170 -0.000 0.000 0.242 38 I C 2.520 178.715 176.117 0.130 0.000 1.057 38 I CA 1.242 62.583 61.300 0.068 0.000 1.314 38 I CB -0.536 37.488 38.000 0.039 0.000 1.022 38 I HN 0.379 nan 8.210 nan 0.000 0.408 39 L N 0.560 121.864 121.223 0.134 0.000 2.137 39 L HA -0.279 4.061 4.340 -0.000 0.000 0.213 39 L C 2.598 179.642 176.870 0.289 0.000 1.085 39 L CA 2.354 57.353 54.840 0.266 0.000 0.760 39 L CB -0.954 41.166 42.059 0.100 0.000 0.893 39 L HN 0.359 nan 8.230 nan 0.000 0.434 40 A N -0.695 122.226 122.820 0.169 0.000 1.887 40 A HA -0.149 4.171 4.320 -0.000 0.000 0.212 40 A C 2.376 179.994 177.584 0.056 0.000 1.198 40 A CA 0.767 52.879 52.037 0.126 0.000 0.628 40 A CB -0.505 18.589 19.000 0.156 0.000 0.847 40 A HN 0.346 nan 8.150 nan 0.000 0.449 41 R N 0.060 120.598 120.500 0.062 0.000 2.154 41 R HA -0.175 4.165 4.340 -0.000 0.000 0.248 41 R C 0.668 176.952 176.300 -0.026 0.000 1.155 41 R CA 1.800 57.915 56.100 0.024 0.000 0.979 41 R CB -0.121 30.203 30.300 0.039 0.000 0.869 41 R HN 0.393 nan 8.270 nan 0.000 0.452 42 E N -0.715 119.454 120.200 -0.052 0.000 2.479 42 E HA 0.079 4.429 4.350 -0.000 0.000 0.193 42 E C 0.662 176.991 176.600 -0.451 0.000 1.049 42 E CA 0.697 56.975 56.400 -0.203 0.000 0.870 42 E CB 0.673 30.287 29.700 -0.143 0.000 0.944 42 E HN 0.583 nan 8.360 nan 0.000 0.492 43 G N 1.315 109.944 108.800 -0.285 0.000 2.212 43 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.255 43 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.255 43 G C 0.330 175.035 174.900 -0.325 0.000 1.062 43 G CA 0.229 45.172 45.100 -0.263 0.000 0.815 43 G HN 0.243 nan 8.290 nan 0.000 0.497 44 F N -0.172 119.787 119.950 0.015 0.000 2.505 44 F HA 0.384 4.911 4.527 -0.000 0.000 0.289 44 F C 1.701 177.482 175.800 -0.031 0.000 1.101 44 F CA 0.621 58.617 58.000 -0.007 0.000 1.446 44 F CB 0.271 39.265 39.000 -0.010 0.000 1.123 44 F HN 0.437 nan 8.300 nan 0.000 0.564 45 I N -2.974 117.697 120.570 0.169 0.000 2.498 45 I HA 0.394 4.564 4.170 -0.000 0.000 0.290 45 I C 0.662 176.843 176.117 0.106 0.000 1.032 45 I CA -0.958 60.413 61.300 0.118 0.000 1.073 45 I CB 2.267 40.346 38.000 0.133 0.000 1.251 45 I HN -0.125 nan 8.210 nan 0.000 0.426 46 K N 3.826 124.290 120.400 0.107 0.000 2.032 46 K HA 0.023 4.343 4.320 -0.000 0.000 0.218 46 K C 0.881 177.533 176.600 0.087 0.000 1.054 46 K CA 1.889 58.227 56.287 0.085 0.000 0.941 46 K CB -0.320 32.239 32.500 0.099 0.000 0.720 46 K HN 0.987 nan 8.250 nan 0.000 0.449 47 G N -1.363 107.529 108.800 0.155 0.000 2.451 47 G HA2 0.393 4.353 3.960 -0.000 0.000 0.292 47 G HA3 0.393 4.353 3.960 -0.000 0.000 0.292 47 G C -2.087 172.981 174.900 0.279 0.000 1.427 47 G CA -0.704 44.486 45.100 0.150 0.000 0.792 47 G HN 0.230 nan 8.290 nan 0.000 0.498 48 Y N -0.561 119.827 120.300 0.145 0.000 2.570 48 Y HA 0.867 5.417 4.550 0.000 0.000 0.345 48 Y C -0.475 175.510 175.900 0.143 0.000 1.014 48 Y CA -1.132 57.054 58.100 0.143 0.000 1.063 48 Y CB 1.955 40.453 38.460 0.064 0.000 1.272 48 Y HN 0.931 nan 8.280 nan 0.000 0.477 49 E N 1.403 121.734 120.200 0.218 0.000 2.390 49 E HA 0.510 4.860 4.350 -0.000 0.000 0.277 49 E C -1.699 175.033 176.600 0.220 0.000 0.939 49 E CA -1.335 55.109 56.400 0.074 0.000 0.769 49 E CB 1.856 31.621 29.700 0.107 0.000 1.251 49 E HN 0.698 nan 8.360 nan 0.000 0.450 50 R N 1.519 122.118 120.500 0.164 0.000 2.216 50 R HA 0.324 4.664 4.340 -0.000 0.000 0.332 50 R C 0.463 176.836 176.300 0.123 0.000 1.056 50 R CA -0.325 55.875 56.100 0.167 0.000 0.901 50 R CB 0.913 31.300 30.300 0.146 0.000 1.039 50 R HN 0.536 nan 8.270 nan 0.000 0.456 51 V N -0.687 119.304 119.914 0.129 0.000 5.513 51 V HA 0.585 4.705 4.120 -0.000 0.000 0.275 51 V C -0.295 175.849 176.094 0.083 0.000 1.497 51 V CA -0.416 61.941 62.300 0.095 0.000 0.708 51 V CB 1.193 33.066 31.823 0.084 0.000 1.382 51 V HN 0.694 nan 8.190 nan 0.000 0.411 52 D N -1.633 118.793 120.400 0.043 0.000 2.633 52 D HA 0.501 5.141 4.640 -0.000 0.000 0.198 52 D C -1.647 174.604 176.300 -0.082 0.000 1.273 52 D CA -0.123 53.880 54.000 0.005 0.000 0.830 52 D CB 1.542 42.352 40.800 0.015 0.000 1.771 52 D HN 0.578 nan 8.370 nan 0.000 0.547 53 V N 3.561 123.354 119.914 -0.202 0.000 2.735 53 V HA 0.490 4.610 4.120 -0.000 0.000 0.310 53 V C 0.521 176.477 176.094 -0.230 0.000 1.061 53 V CA -0.706 61.429 62.300 -0.275 0.000 0.913 53 V CB 1.893 33.416 31.823 -0.500 0.000 1.005 53 V HN 0.824 nan 8.190 nan 0.000 0.428 54 D N 2.623 122.934 120.400 -0.147 0.000 3.070 54 D HA -0.220 4.420 4.640 -0.000 0.000 0.220 54 D C 1.271 177.536 176.300 -0.059 0.000 1.176 54 D CA 2.113 56.057 54.000 -0.094 0.000 0.924 54 D CB -0.741 39.999 40.800 -0.100 0.000 1.124 54 D HN 1.652 nan 8.370 nan 0.000 0.411 55 G N -0.141 108.625 108.800 -0.056 0.000 2.137 55 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.237 55 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.237 55 G C 0.032 174.932 174.900 -0.001 0.000 1.002 55 G CA 0.735 45.822 45.100 -0.021 0.000 0.702 55 G HN 0.456 nan 8.290 nan 0.000 0.515 56 K N 0.247 120.641 120.400 -0.010 0.000 2.324 56 K HA 0.520 4.840 4.320 -0.000 0.000 0.253 56 K C -2.911 173.776 176.600 0.145 0.000 0.932 56 K CA -2.369 53.958 56.287 0.065 0.000 0.799 56 K CB 2.413 34.971 32.500 0.097 0.000 1.154 56 K HN -0.102 nan 8.250 nan 0.000 0.425 57 P HA -0.044 nan 4.420 nan 0.000 0.261 57 P C -1.410 176.110 177.300 0.365 0.000 1.203 57 P CA 0.512 63.732 63.100 0.200 0.000 0.767 57 P CB 0.120 31.894 31.700 0.122 0.000 0.785 58 Y N 2.207 122.521 120.300 0.025 0.000 2.524 58 Y HA 0.460 5.010 4.550 -0.000 0.000 0.347 58 Y C -0.069 175.851 175.900 0.033 0.000 1.005 58 Y CA -0.906 57.204 58.100 0.017 0.000 1.025 58 Y CB 1.575 40.038 38.460 0.006 0.000 1.275 58 Y HN 0.112 nan 8.280 nan 0.000 0.460 59 L N 3.930 125.225 121.223 0.120 0.000 2.309 59 L HA 0.607 4.947 4.340 -0.000 0.000 0.282 59 L C -0.115 176.809 176.870 0.090 0.000 1.036 59 L CA -0.934 53.973 54.840 0.113 0.000 0.806 59 L CB 0.854 42.926 42.059 0.022 0.000 1.220 59 L HN 0.343 nan 8.230 nan 0.000 0.429 60 R N 2.360 122.921 120.500 0.102 0.000 2.229 60 R HA 0.444 4.784 4.340 -0.000 0.000 0.332 60 R C -1.123 175.146 176.300 -0.050 0.000 0.989 60 R CA -0.576 55.491 56.100 -0.056 0.000 0.842 60 R CB 1.593 31.821 30.300 -0.120 0.000 1.119 60 R HN 0.305 nan 8.270 nan 0.000 0.456 61 V N 6.303 126.145 119.914 -0.121 0.000 2.293 61 V HA 0.226 4.346 4.120 -0.000 0.000 0.275 61 V C -0.630 175.415 176.094 -0.082 0.000 1.021 61 V CA -0.766 61.523 62.300 -0.017 0.000 0.815 61 V CB 0.602 32.423 31.823 -0.004 0.000 1.025 61 V HN 0.534 nan 8.190 nan 0.000 0.448 62 Y N 5.046 125.403 120.300 0.094 0.000 2.480 62 Y HA 0.262 4.812 4.550 -0.000 0.000 0.341 62 Y C 0.664 176.612 175.900 0.080 0.000 1.031 62 Y CA -0.435 57.717 58.100 0.087 0.000 1.295 62 Y CB 0.387 38.891 38.460 0.073 0.000 1.162 62 Y HN 0.353 nan 8.280 nan 0.000 0.523 63 L N 3.432 124.781 121.223 0.211 0.000 2.456 63 L HA 0.267 4.607 4.340 -0.000 0.000 0.246 63 L C 0.160 177.094 176.870 0.106 0.000 1.238 63 L CA -0.123 54.781 54.840 0.106 0.000 0.826 63 L CB 0.351 42.498 42.059 0.147 0.000 1.150 63 L HN 0.615 nan 8.230 nan 0.000 0.514 64 K N -0.364 119.938 120.400 -0.163 0.000 2.527 64 K HA 0.536 4.856 4.320 -0.000 0.000 0.260 64 K C -1.983 174.409 176.600 -0.346 0.000 0.937 64 K CA -0.543 55.714 56.287 -0.049 0.000 0.826 64 K CB 2.010 34.504 32.500 -0.010 0.000 1.359 64 K HN 0.315 nan 8.250 nan 0.000 0.434 65 Y N -0.618 119.706 120.300 0.041 0.000 2.615 65 Y HA 0.492 5.042 4.550 -0.000 0.000 0.341 65 Y C 0.557 176.455 175.900 -0.003 0.000 1.089 65 Y CA -0.780 57.330 58.100 0.017 0.000 1.049 65 Y CB 1.860 40.307 38.460 -0.023 0.000 1.296 65 Y HN 0.712 nan 8.280 nan 0.000 0.470 66 G N 0.731 109.622 108.800 0.151 0.000 2.557 66 G HA2 0.537 4.497 3.960 -0.000 0.000 0.292 66 G HA3 0.537 4.497 3.960 -0.000 0.000 0.292 66 G C -2.612 172.316 174.900 0.047 0.000 1.237 66 G CA -1.601 43.548 45.100 0.081 0.000 0.978 66 G HN 0.391 nan 8.290 nan 0.000 0.498 67 P HA 0.109 nan 4.420 nan 0.000 0.269 67 P C 0.069 177.360 177.300 -0.015 0.000 1.209 67 P CA -0.268 62.834 63.100 0.003 0.000 0.776 67 P CB 1.089 32.794 31.700 0.010 0.000 0.876 68 R N 1.961 122.437 120.500 -0.039 0.000 2.822 68 R HA 0.245 4.585 4.340 -0.000 0.000 0.277 68 R C 0.100 176.386 176.300 -0.024 0.000 1.102 68 R CA 0.118 56.186 56.100 -0.053 0.000 1.207 68 R CB 0.421 30.681 30.300 -0.067 0.000 1.139 68 R HN 0.485 nan 8.270 nan 0.000 0.557 69 R N -0.242 120.247 120.500 -0.019 0.000 2.831 69 R HA 0.282 4.622 4.340 -0.000 0.000 0.266 69 R C -0.790 175.509 176.300 -0.003 0.000 1.051 69 R CA -0.768 55.330 56.100 -0.004 0.000 0.943 69 R CB 1.220 31.525 30.300 0.008 0.000 1.228 69 R HN 0.510 nan 8.270 nan 0.000 0.467 70 Q N 0.088 119.890 119.800 0.003 0.000 2.239 70 Q HA 0.532 4.872 4.340 -0.000 0.000 0.193 70 Q C -0.001 176.004 176.000 0.008 0.000 1.004 70 Q CA -0.061 55.745 55.803 0.004 0.000 1.040 70 Q CB 1.006 29.747 28.738 0.005 0.000 1.149 70 Q HN 0.798 nan 8.270 nan 0.000 0.535 71 G N 1.134 109.940 108.800 0.009 0.000 2.880 71 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.686 71 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.686 71 G C -2.497 172.411 174.900 0.013 0.000 1.505 71 G CA -0.958 44.149 45.100 0.012 0.000 1.057 71 G HN 0.371 nan 8.290 nan 0.000 0.599 72 P HA 0.170 nan 4.420 nan 0.000 0.269 72 P C 0.401 177.713 177.300 0.021 0.000 1.185 72 P CA 1.401 64.511 63.100 0.016 0.000 0.769 72 P CB 0.287 31.997 31.700 0.016 0.000 0.809 73 D N 1.720 122.134 120.400 0.023 0.000 3.133 73 D HA -0.120 4.520 4.640 -0.000 0.000 0.239 73 D C -1.469 174.849 176.300 0.029 0.000 1.136 73 D CA 0.166 54.186 54.000 0.033 0.000 0.898 73 D CB -0.341 40.483 40.800 0.039 0.000 0.959 73 D HN 0.286 nan 8.370 nan 0.000 0.415 74 P HA -0.027 nan 4.420 nan 0.000 0.253 74 P C 0.206 177.496 177.300 -0.016 0.000 1.260 74 P CA -0.000 63.100 63.100 0.001 0.000 0.800 74 P CB 0.191 31.887 31.700 -0.007 0.000 1.162 75 R N 2.441 122.947 120.500 0.009 0.000 2.585 75 R HA 0.132 4.472 4.340 -0.000 0.000 0.275 75 R C -1.683 174.583 176.300 -0.056 0.000 1.018 75 R CA -1.264 54.828 56.100 -0.014 0.000 1.072 75 R CB -0.614 29.790 30.300 0.173 0.000 0.953 75 R HN 0.247 nan 8.270 nan 0.000 0.419 76 P HA -0.111 nan 4.420 nan 0.000 0.270 76 P C -0.716 176.590 177.300 0.010 0.000 1.227 76 P CA 0.049 63.070 63.100 -0.132 0.000 0.788 76 P CB 0.625 32.167 31.700 -0.263 0.000 0.926 77 E N 0.222 120.451 120.200 0.048 0.000 2.283 77 E HA 0.133 4.483 4.350 -0.000 0.000 0.267 77 E C -0.345 176.299 176.600 0.073 0.000 1.045 77 E CA -0.637 55.798 56.400 0.058 0.000 0.884 77 E CB 0.692 30.416 29.700 0.039 0.000 1.106 77 E HN 0.307 nan 8.360 nan 0.000 0.408 78 Q N 1.758 121.531 119.800 -0.046 0.000 2.261 78 Q HA 0.133 4.473 4.340 -0.000 0.000 0.252 78 Q C 0.702 176.577 176.000 -0.208 0.000 0.915 78 Q CA -0.489 55.253 55.803 -0.102 0.000 0.915 78 Q CB 1.936 30.585 28.738 -0.149 0.000 1.204 78 Q HN 0.513 nan 8.270 nan 0.000 0.421 79 V N 2.838 122.688 119.914 -0.106 0.000 2.358 79 V HA -0.140 3.980 4.120 -0.000 0.000 0.246 79 V C 0.950 177.148 176.094 0.173 0.000 1.047 79 V CA 1.373 63.701 62.300 0.046 0.000 1.035 79 V CB 0.079 31.916 31.823 0.024 0.000 0.658 79 V HN 0.645 nan 8.190 nan 0.000 0.452 80 I N -0.020 120.558 120.570 0.014 0.000 2.316 80 I HA 0.215 4.385 4.170 -0.000 0.000 0.286 80 I C 1.163 177.204 176.117 -0.127 0.000 1.107 80 I CA -0.310 60.978 61.300 -0.020 0.000 1.219 80 I CB 0.597 38.514 38.000 -0.138 0.000 1.455 80 I HN 0.288 nan 8.210 nan 0.000 0.498 81 H N 2.452 121.401 119.070 -0.201 0.000 2.269 81 H HA -0.092 4.464 4.556 -0.000 0.000 0.299 81 H C 0.685 175.709 175.328 -0.508 0.000 1.058 81 H CA 1.443 57.297 56.048 -0.325 0.000 1.246 81 H CB -0.250 29.255 29.762 -0.429 0.000 1.376 81 H HN 0.567 nan 8.280 nan 0.000 0.503 82 H N -0.460 118.055 119.070 -0.925 0.000 2.492 82 H HA 0.547 5.103 4.556 -0.000 0.000 0.345 82 H C -1.112 173.824 175.328 -0.654 0.000 1.136 82 H CA -0.925 54.596 56.048 -0.878 0.000 1.202 82 H CB 1.043 30.048 29.762 -1.262 0.000 1.524 82 H HN 0.293 nan 8.280 nan 0.000 0.506 83 I N 4.938 124.925 120.570 -0.971 0.000 2.610 83 I HA 0.419 4.589 4.170 -0.000 0.000 0.289 83 I C -1.730 173.940 176.117 -0.746 0.000 1.163 83 I CA -0.658 60.219 61.300 -0.704 0.000 1.044 83 I CB 1.074 38.806 38.000 -0.448 0.000 1.251 83 I HN 0.762 nan 8.210 nan 0.000 0.424 84 R N 6.161 126.347 120.500 -0.523 0.000 2.522 84 R HA 0.419 4.759 4.340 -0.000 0.000 0.283 84 R C -1.150 175.068 176.300 -0.136 0.000 1.074 84 R CA -0.816 55.102 56.100 -0.303 0.000 0.925 84 R CB 1.491 31.670 30.300 -0.201 0.000 1.205 84 R HN 0.563 nan 8.270 nan 0.000 0.436 85 R N 5.008 125.443 120.500 -0.108 0.000 2.449 85 R HA 0.093 4.433 4.340 -0.000 0.000 0.296 85 R C 0.608 176.884 176.300 -0.040 0.000 1.047 85 R CA 0.172 56.231 56.100 -0.068 0.000 1.018 85 R CB 0.426 30.689 30.300 -0.062 0.000 0.962 85 R HN 0.630 nan 8.270 nan 0.000 0.428 86 I N 1.281 121.833 120.570 -0.030 0.000 3.313 86 I HA -0.037 4.133 4.170 -0.000 0.000 0.233 86 I C 1.013 177.102 176.117 -0.046 0.000 1.050 86 I CA 0.590 61.876 61.300 -0.023 0.000 1.499 86 I CB -1.452 36.541 38.000 -0.011 0.000 1.373 86 I HN 0.452 nan 8.210 nan 0.000 0.458 87 S N 3.514 119.172 115.700 -0.069 0.000 2.560 87 S HA 0.022 4.492 4.470 -0.000 0.000 0.323 87 S C 0.244 174.789 174.600 -0.090 0.000 1.191 87 S CA -0.136 57.993 58.200 -0.117 0.000 1.231 87 S CB -0.727 62.355 63.200 -0.197 0.000 1.224 87 S HN 0.137 nan 8.310 nan 0.000 0.545 88 K N 5.302 125.658 120.400 -0.073 0.000 2.109 88 K HA 0.342 4.662 4.320 -0.000 0.000 0.243 88 K C -1.530 175.035 176.600 -0.058 0.000 1.006 88 K CA -2.208 54.047 56.287 -0.054 0.000 0.917 88 K CB 0.398 32.874 32.500 -0.039 0.000 1.081 88 K HN 0.309 nan 8.250 nan 0.000 0.468 89 P HA -0.079 nan 4.420 nan 0.000 0.222 89 P C 0.860 178.146 177.300 -0.023 0.000 1.153 89 P CA 1.056 64.136 63.100 -0.034 0.000 0.798 89 P CB 0.144 31.828 31.700 -0.028 0.000 0.796 90 G N -0.402 108.385 108.800 -0.022 0.000 2.920 90 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.208 90 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.208 90 G C 1.209 176.101 174.900 -0.013 0.000 1.159 90 G CA -0.138 44.954 45.100 -0.014 0.000 0.784 90 G HN 0.258 nan 8.290 nan 0.000 0.535 91 R N 0.220 120.706 120.500 -0.024 0.000 2.416 91 R HA 0.046 4.386 4.340 -0.000 0.000 0.247 91 R C -0.296 175.968 176.300 -0.060 0.000 1.178 91 R CA -0.661 55.424 56.100 -0.025 0.000 1.278 91 R CB -0.045 30.241 30.300 -0.022 0.000 1.386 91 R HN 0.057 nan 8.270 nan 0.000 0.765 92 R N 0.696 121.150 120.500 -0.077 0.000 2.695 92 R HA -0.037 4.303 4.340 -0.000 0.000 0.304 92 R C 0.104 176.203 176.300 -0.335 0.000 0.836 92 R CA 0.449 56.420 56.100 -0.214 0.000 1.135 92 R CB -0.435 29.795 30.300 -0.117 0.000 0.882 92 R HN -0.007 nan 8.270 nan 0.000 0.413 93 V N 4.490 124.146 119.914 -0.430 0.000 2.863 93 V HA 0.416 4.536 4.120 -0.000 0.000 0.307 93 V C -0.425 175.307 176.094 -0.603 0.000 1.061 93 V CA -0.396 61.710 62.300 -0.323 0.000 1.024 93 V CB 0.898 32.623 31.823 -0.164 0.000 1.049 93 V HN 0.590 nan 8.190 nan 0.000 0.471 94 Y N 0.976 121.283 120.300 0.012 0.000 2.390 94 Y HA 0.583 5.133 4.550 -0.000 0.000 0.324 94 Y C -0.323 175.584 175.900 0.013 0.000 1.151 94 Y CA -0.873 57.234 58.100 0.012 0.000 1.053 94 Y CB 2.071 40.535 38.460 0.007 0.000 1.277 94 Y HN 0.539 nan 8.280 nan 0.000 0.432 95 V N -0.225 119.786 119.914 0.162 0.000 3.040 95 V HA 1.125 5.245 4.120 -0.000 0.000 0.312 95 V C -0.127 176.017 176.094 0.083 0.000 1.115 95 V CA -0.642 61.716 62.300 0.097 0.000 0.998 95 V CB 1.804 33.664 31.823 0.062 0.000 1.042 95 V HN 0.898 nan 8.190 nan 0.000 0.433 96 G N -0.257 108.577 108.800 0.058 0.000 2.601 96 G HA2 0.523 4.483 3.960 -0.000 0.000 0.317 96 G HA3 0.523 4.483 3.960 -0.000 0.000 0.317 96 G C 0.596 175.518 174.900 0.036 0.000 1.246 96 G CA -0.110 45.016 45.100 0.044 0.000 1.012 96 G HN 1.383 nan 8.290 nan 0.000 0.494 97 V N 0.480 120.412 119.914 0.030 0.000 2.218 97 V HA -0.234 3.886 4.120 -0.000 0.000 0.251 97 V C 2.583 178.691 176.094 0.022 0.000 1.057 97 V CA 2.841 65.156 62.300 0.025 0.000 1.022 97 V CB -0.627 31.209 31.823 0.020 0.000 0.645 97 V HN 0.768 nan 8.190 nan 0.000 0.451 98 K N -0.295 120.116 120.400 0.019 0.000 2.589 98 K HA -0.186 4.134 4.320 -0.000 0.000 0.195 98 K C 1.598 178.208 176.600 0.017 0.000 1.042 98 K CA 1.608 57.904 56.287 0.016 0.000 0.940 98 K CB -0.176 32.332 32.500 0.013 0.000 0.776 98 K HN 0.748 nan 8.250 nan 0.000 0.487 99 E N 0.201 120.414 120.200 0.022 0.000 2.367 99 E HA 0.117 4.467 4.350 -0.000 0.000 0.204 99 E C 0.150 176.764 176.600 0.024 0.000 0.840 99 E CA -0.283 56.131 56.400 0.023 0.000 1.051 99 E CB 0.236 29.954 29.700 0.030 0.000 1.051 99 E HN 0.133 nan 8.360 nan 0.000 0.509 100 I N 4.910 125.497 120.570 0.028 0.000 3.581 100 I HA -0.128 4.042 4.170 -0.000 0.000 0.304 100 I C -2.197 173.935 176.117 0.024 0.000 1.244 100 I CA -0.581 60.736 61.300 0.029 0.000 1.418 100 I CB -0.849 37.170 38.000 0.031 0.000 1.503 100 I HN -0.129 nan 8.210 nan 0.000 0.571 101 P HA 0.035 nan 4.420 nan 0.000 0.270 101 P C -0.494 176.817 177.300 0.018 0.000 1.221 101 P CA 0.027 63.138 63.100 0.018 0.000 0.788 101 P CB 0.495 32.208 31.700 0.022 0.000 0.904 102 R N 0.700 121.203 120.500 0.005 0.000 2.363 102 R HA 0.307 4.647 4.340 -0.000 0.000 0.297 102 R C -1.138 175.150 176.300 -0.021 0.000 1.208 102 R CA -0.562 55.537 56.100 -0.002 0.000 1.121 102 R CB 0.367 30.659 30.300 -0.013 0.000 1.124 102 R HN 0.176 nan 8.270 nan 0.000 0.561 103 V N 3.717 123.632 119.914 0.002 0.000 2.557 103 V HA -0.038 4.082 4.120 -0.000 0.000 0.301 103 V C 1.102 177.115 176.094 -0.135 0.000 1.026 103 V CA 0.041 62.328 62.300 -0.022 0.000 1.137 103 V CB 0.551 32.435 31.823 0.102 0.000 0.917 103 V HN 0.752 nan 8.190 nan 0.000 0.484 104 R N 3.155 123.475 120.500 -0.299 0.000 3.758 104 R HA -0.203 4.137 4.340 -0.000 0.000 0.299 104 R C 1.317 177.481 176.300 -0.226 0.000 1.182 104 R CA 0.998 56.851 56.100 -0.410 0.000 0.809 104 R CB -1.495 28.463 30.300 -0.571 0.000 1.249 104 R HN 0.819 nan 8.270 nan 0.000 0.497 105 R N -3.808 116.603 120.500 -0.150 0.000 4.021 105 R HA -0.257 4.083 4.340 -0.000 0.000 0.448 105 R C 1.146 177.405 176.300 -0.069 0.000 0.916 105 R CA 2.506 58.548 56.100 -0.096 0.000 1.618 105 R CB -1.715 28.526 30.300 -0.099 0.000 2.271 105 R HN 0.898 nan 8.270 nan 0.000 0.507 106 G N -1.963 106.792 108.800 -0.074 0.000 4.142 106 G HA2 0.028 3.988 3.960 -0.000 0.000 0.200 106 G HA3 0.028 3.988 3.960 -0.000 0.000 0.200 106 G C 0.620 175.507 174.900 -0.022 0.000 0.811 106 G CA 0.103 45.181 45.100 -0.037 0.000 0.855 106 G HN 0.117 nan 8.290 nan 0.000 0.455 107 L N 1.693 122.883 121.223 -0.055 0.000 2.645 107 L HA 0.438 4.778 4.340 -0.000 0.000 0.235 107 L C 1.098 178.019 176.870 0.085 0.000 1.150 107 L CA 0.671 55.503 54.840 -0.013 0.000 0.911 107 L CB 0.087 42.103 42.059 -0.072 0.000 1.077 107 L HN 0.283 nan 8.230 nan 0.000 0.438 108 G N -0.143 108.713 108.800 0.094 0.000 2.667 108 G HA2 0.483 4.443 3.960 -0.000 0.000 0.298 108 G HA3 0.483 4.443 3.960 -0.000 0.000 0.298 108 G C -1.354 173.680 174.900 0.223 0.000 1.377 108 G CA -0.445 44.806 45.100 0.250 0.000 0.964 108 G HN -0.098 nan 8.290 nan 0.000 0.493 109 I N 0.527 121.281 120.570 0.306 0.000 2.764 109 I HA 0.591 4.761 4.170 -0.000 0.000 0.294 109 I C 0.626 176.824 176.117 0.136 0.000 1.045 109 I CA -0.794 60.639 61.300 0.222 0.000 1.340 109 I CB 1.783 39.975 38.000 0.320 0.000 1.436 109 I HN 0.552 nan 8.210 nan 0.000 0.567 110 A N 7.774 130.652 122.820 0.096 0.000 3.176 110 A HA 0.415 4.735 4.320 -0.000 0.000 0.265 110 A C 0.025 177.637 177.584 0.045 0.000 0.936 110 A CA -0.509 51.568 52.037 0.067 0.000 1.033 110 A CB -0.499 18.539 19.000 0.063 0.000 1.158 110 A HN 0.616 nan 8.150 nan 0.000 0.485 111 I N 0.948 121.538 120.570 0.033 0.000 3.248 111 I HA -0.055 4.115 4.170 -0.000 0.000 0.344 111 I C -0.295 175.834 176.117 0.020 0.000 1.190 111 I CA 1.046 62.354 61.300 0.015 0.000 1.489 111 I CB 0.121 38.103 38.000 -0.028 0.000 1.285 111 I HN 0.493 nan 8.210 nan 0.000 0.516 112 L N 3.666 124.910 121.223 0.035 0.000 2.737 112 L HA 0.423 4.763 4.340 -0.000 0.000 0.261 112 L C -0.376 176.546 176.870 0.087 0.000 0.949 112 L CA -0.460 54.416 54.840 0.060 0.000 0.952 112 L CB 1.132 43.224 42.059 0.055 0.000 1.337 112 L HN 0.419 nan 8.230 nan 0.000 0.430 113 S N 1.804 117.589 115.700 0.142 0.000 2.560 113 S HA 0.743 5.213 4.470 -0.000 0.000 0.284 113 S C 0.344 175.025 174.600 0.135 0.000 1.327 113 S CA 0.822 59.132 58.200 0.183 0.000 1.055 113 S CB 0.196 63.590 63.200 0.324 0.000 0.868 113 S HN 1.236 nan 8.310 nan 0.000 0.506 114 T N 0.210 114.831 114.554 0.112 0.000 2.787 114 T HA 0.400 4.750 4.350 -0.000 0.000 0.297 114 T C 1.089 175.830 174.700 0.068 0.000 1.221 114 T CA -0.177 61.975 62.100 0.087 0.000 1.006 114 T CB 0.610 69.520 68.868 0.070 0.000 1.328 114 T HN 0.614 nan 8.240 nan 0.000 0.509 115 S N -0.198 115.533 115.700 0.051 0.000 2.461 115 S HA -0.096 4.374 4.470 -0.000 0.000 0.246 115 S C 0.630 175.252 174.600 0.036 0.000 1.007 115 S CA 0.900 59.121 58.200 0.035 0.000 0.976 115 S CB -0.713 62.501 63.200 0.023 0.000 0.763 115 S HN 0.710 nan 8.310 nan 0.000 0.508 116 K N 1.594 122.020 120.400 0.043 0.000 2.646 116 K HA 0.500 4.820 4.320 -0.000 0.000 0.210 116 K C 0.500 177.131 176.600 0.051 0.000 1.020 116 K CA 0.013 56.325 56.287 0.041 0.000 1.040 116 K CB 1.000 33.521 32.500 0.034 0.000 1.253 116 K HN 0.321 nan 8.250 nan 0.000 0.532 117 G N 0.359 109.195 108.800 0.060 0.000 2.914 117 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.254 117 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.254 117 G C -0.249 174.699 174.900 0.081 0.000 1.449 117 G CA -0.757 44.385 45.100 0.070 0.000 0.925 117 G HN 0.296 nan 8.290 nan 0.000 0.555 118 V N 2.151 122.111 119.914 0.078 0.000 2.258 118 V HA 0.368 4.488 4.120 -0.000 0.000 0.258 118 V C 1.304 177.419 176.094 0.035 0.000 1.121 118 V CA -0.284 62.056 62.300 0.066 0.000 0.942 118 V CB -0.129 31.705 31.823 0.018 0.000 1.170 118 V HN 0.583 nan 8.190 nan 0.000 0.487 119 L N 3.163 124.412 121.223 0.044 0.000 2.642 119 L HA 0.614 4.954 4.340 -0.000 0.000 0.229 119 L C 1.023 177.916 176.870 0.037 0.000 1.179 119 L CA -0.327 54.536 54.840 0.038 0.000 0.834 119 L CB 1.115 43.197 42.059 0.040 0.000 1.515 119 L HN 0.643 nan 8.230 nan 0.000 0.512 120 T N -4.083 110.495 114.554 0.041 0.000 2.927 120 T HA 0.150 4.500 4.350 -0.000 0.000 0.286 120 T C 0.349 175.077 174.700 0.047 0.000 1.040 120 T CA -0.662 61.467 62.100 0.048 0.000 1.010 120 T CB 1.324 70.230 68.868 0.062 0.000 1.177 120 T HN 0.686 nan 8.240 nan 0.000 0.546 121 D N -0.423 120.008 120.400 0.051 0.000 2.389 121 D HA -0.063 4.577 4.640 -0.000 0.000 0.250 121 D C 0.993 177.316 176.300 0.039 0.000 1.136 121 D CA 0.259 54.286 54.000 0.045 0.000 0.945 121 D CB 0.070 40.900 40.800 0.048 0.000 0.890 121 D HN 0.582 nan 8.370 nan 0.000 0.525 122 R N -0.164 120.358 120.500 0.038 0.000 2.977 122 R HA 0.107 4.447 4.340 -0.000 0.000 0.161 122 R C 1.965 178.282 176.300 0.028 0.000 0.805 122 R CA -0.110 56.008 56.100 0.031 0.000 1.044 122 R CB 0.014 30.333 30.300 0.031 0.000 1.433 122 R HN 0.056 nan 8.270 nan 0.000 0.570 123 E N 1.906 122.124 120.200 0.030 0.000 2.160 123 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 123 E C 1.862 178.479 176.600 0.029 0.000 0.991 123 E CA 1.299 57.716 56.400 0.028 0.000 0.810 123 E CB -0.073 29.645 29.700 0.030 0.000 0.742 123 E HN 0.325 nan 8.360 nan 0.000 0.466 124 A N 1.845 124.685 122.820 0.033 0.000 1.828 124 A HA -0.237 4.083 4.320 -0.000 0.000 0.215 124 A C 2.131 179.732 177.584 0.029 0.000 1.203 124 A CA 1.677 53.734 52.037 0.034 0.000 0.614 124 A CB -0.639 18.384 19.000 0.039 0.000 0.844 124 A HN 0.092 nan 8.150 nan 0.000 0.445 125 R N -0.399 120.118 120.500 0.027 0.000 2.136 125 R HA -0.245 4.095 4.340 -0.000 0.000 0.242 125 R C 2.414 178.725 176.300 0.019 0.000 1.131 125 R CA 2.354 58.468 56.100 0.022 0.000 0.937 125 R CB -0.351 29.961 30.300 0.020 0.000 0.863 125 R HN 0.591 nan 8.270 nan 0.000 0.435 126 K N 0.003 120.414 120.400 0.018 0.000 2.020 126 K HA -0.158 4.162 4.320 -0.000 0.000 0.212 126 K C 1.961 178.570 176.600 0.016 0.000 1.050 126 K CA 1.400 57.696 56.287 0.016 0.000 0.929 126 K CB -0.097 32.412 32.500 0.016 0.000 0.714 126 K HN 0.177 nan 8.250 nan 0.000 0.443 127 L N -0.125 121.110 121.223 0.019 0.000 2.456 127 L HA -0.072 4.268 4.340 -0.000 0.000 0.224 127 L C 1.640 178.521 176.870 0.018 0.000 1.148 127 L CA 1.942 56.794 54.840 0.019 0.000 0.825 127 L CB -1.028 41.044 42.059 0.022 0.000 0.937 127 L HN 0.730 nan 8.230 nan 0.000 0.450 128 G N -0.178 108.634 108.800 0.019 0.000 2.205 128 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.261 128 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.261 128 G C 0.481 175.393 174.900 0.021 0.000 0.980 128 G CA 0.532 45.643 45.100 0.018 0.000 0.632 128 G HN 0.385 nan 8.290 nan 0.000 0.533 129 V N -0.874 119.055 119.914 0.024 0.000 2.612 129 V HA 0.995 5.115 4.120 -0.000 0.000 0.301 129 V C 0.486 176.602 176.094 0.036 0.000 1.046 129 V CA 0.342 62.659 62.300 0.028 0.000 0.946 129 V CB 1.786 33.626 31.823 0.028 0.000 1.003 129 V HN 1.434 nan 8.190 nan 0.000 0.459 130 G N 1.587 110.412 108.800 0.042 0.000 2.658 130 G HA2 0.887 4.847 3.960 -0.000 0.000 0.292 130 G HA3 0.887 4.847 3.960 -0.000 0.000 0.292 130 G C -0.377 174.566 174.900 0.072 0.000 1.320 130 G CA -0.295 44.838 45.100 0.054 0.000 0.933 130 G HN 1.465 nan 8.290 nan 0.000 0.476 131 G N -1.268 107.589 108.800 0.095 0.000 2.933 131 G HA2 0.485 4.445 3.960 -0.000 0.000 0.203 131 G HA3 0.485 4.445 3.960 -0.000 0.000 0.203 131 G C -1.031 173.982 174.900 0.188 0.000 1.170 131 G CA -0.522 44.663 45.100 0.142 0.000 0.880 131 G HN 0.669 nan 8.290 nan 0.000 0.573 132 E N 0.236 120.567 120.200 0.218 0.000 2.299 132 E HA 0.188 4.538 4.350 -0.000 0.000 0.272 132 E C -0.353 176.261 176.600 0.023 0.000 1.043 132 E CA -0.333 56.114 56.400 0.080 0.000 0.895 132 E CB 0.654 30.379 29.700 0.042 0.000 1.011 132 E HN 0.316 nan 8.360 nan 0.000 0.432 133 L N 7.521 128.725 121.223 -0.032 0.000 2.462 133 L HA 0.004 4.344 4.340 -0.000 0.000 0.283 133 L C 1.155 178.017 176.870 -0.014 0.000 1.166 133 L CA -0.457 54.378 54.840 -0.008 0.000 0.964 133 L CB 0.134 42.185 42.059 -0.012 0.000 1.294 133 L HN 0.803 nan 8.230 nan 0.000 0.449 134 I N 3.002 123.585 120.570 0.023 0.000 2.118 134 I HA -0.224 3.946 4.170 -0.000 0.000 0.241 134 I C 1.056 177.169 176.117 -0.007 0.000 1.070 134 I CA 1.321 62.639 61.300 0.030 0.000 1.327 134 I CB -0.835 37.192 38.000 0.045 0.000 1.034 134 I HN 0.820 nan 8.210 nan 0.000 0.405 135 C N -1.073 118.219 119.300 -0.013 0.000 3.056 135 C HA 0.479 4.939 4.460 -0.000 0.000 0.336 135 C C -1.148 173.838 174.990 -0.006 0.000 1.356 135 C CA -1.156 57.847 59.018 -0.025 0.000 1.216 135 C CB 1.149 28.849 27.740 -0.067 0.000 1.391 135 C HN 0.527 nan 8.230 nan 0.000 0.445 136 E N 1.057 121.260 120.200 0.005 0.000 2.266 136 E HA 0.836 5.186 4.350 -0.000 0.000 0.268 136 E C -1.118 175.497 176.600 0.024 0.000 0.879 136 E CA -0.710 55.734 56.400 0.073 0.000 0.762 136 E CB 2.238 32.046 29.700 0.180 0.000 1.199 136 E HN 0.880 nan 8.360 nan 0.000 0.422 137 V N 1.484 121.428 119.914 0.050 0.000 3.130 137 V HA 0.652 4.772 4.120 -0.000 0.000 0.310 137 V C -0.784 175.417 176.094 0.178 0.000 1.158 137 V CA -0.732 61.489 62.300 -0.131 0.000 1.029 137 V CB 1.611 33.091 31.823 -0.572 0.000 1.057 137 V HN 1.006 nan 8.190 nan 0.000 0.436 138 W N 0.000 121.227 121.300 -0.121 0.000 2.388 138 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 138 W CA 0.000 57.408 57.345 0.105 0.000 1.226 138 W CB 0.000 29.501 29.460 0.068 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535