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 3pys_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 0.000 176.287 176.300 -0.022 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 L N 2.839 124.050 121.223 -0.020 0.000 1.435 2 L HA -0.203 4.137 4.340 -0.000 0.000 0.394 2 L C 1.134 177.988 176.870 -0.027 0.000 1.004 2 L CA 0.907 55.733 54.840 -0.023 0.000 1.225 2 L CB -0.646 41.397 42.059 -0.027 0.000 0.571 2 L HN 0.727 nan 8.230 nan 0.000 0.324 3 T N -2.035 112.504 114.554 -0.026 0.000 2.894 3 T HA -0.001 4.349 4.350 -0.000 0.000 0.258 3 T C 0.399 175.079 174.700 -0.033 0.000 1.043 3 T CA 1.050 63.134 62.100 -0.027 0.000 1.141 3 T CB 0.203 69.058 68.868 -0.022 0.000 0.873 3 T HN 0.626 nan 8.240 nan 0.000 0.449 4 D N 1.595 121.975 120.400 -0.033 0.000 2.542 4 D HA 0.417 5.057 4.640 -0.000 0.000 0.252 4 D C -2.159 174.119 176.300 -0.037 0.000 1.222 4 D CA -2.472 51.505 54.000 -0.038 0.000 0.895 4 D CB 2.065 42.844 40.800 -0.034 0.000 1.207 4 D HN -0.167 nan 8.370 nan 0.000 0.558 5 P HA -0.142 nan 4.420 nan 0.000 0.214 5 P C 1.587 178.874 177.300 -0.020 0.000 1.163 5 P CA 0.713 63.792 63.100 -0.034 0.000 0.889 5 P CB 0.225 31.902 31.700 -0.039 0.000 0.790 6 I N 0.003 120.570 120.570 -0.005 0.000 2.058 6 I HA -0.217 3.953 4.170 -0.000 0.000 0.235 6 I C 2.233 178.339 176.117 -0.019 0.000 1.053 6 I CA 2.096 63.407 61.300 0.019 0.000 1.313 6 I CB -2.110 35.928 38.000 0.063 0.000 1.039 6 I HN -0.092 nan 8.210 nan 0.000 0.396 7 A N 0.572 123.374 122.820 -0.030 0.000 2.121 7 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 7 A C 1.966 179.517 177.584 -0.055 0.000 1.154 7 A CA 1.798 53.804 52.037 -0.051 0.000 0.679 7 A CB -0.926 18.043 19.000 -0.051 0.000 0.795 7 A HN 0.603 nan 8.150 nan 0.000 0.458 8 D N -0.410 119.965 120.400 -0.042 0.000 2.097 8 D HA -0.245 4.395 4.640 -0.000 0.000 0.195 8 D C 1.904 178.178 176.300 -0.043 0.000 0.989 8 D CA 1.845 55.821 54.000 -0.039 0.000 0.827 8 D CB -0.273 40.509 40.800 -0.030 0.000 0.966 8 D HN 0.445 nan 8.370 nan 0.000 0.456 9 M N 0.006 119.580 119.600 -0.043 0.000 2.067 9 M HA -0.140 4.340 4.480 -0.000 0.000 0.260 9 M C 2.001 178.258 176.300 -0.071 0.000 1.069 9 M CA 1.508 56.778 55.300 -0.049 0.000 1.117 9 M CB -0.203 32.366 32.600 -0.052 0.000 1.334 9 M HN 0.152 nan 8.290 nan 0.000 0.407 10 L N -0.409 120.762 121.223 -0.087 0.000 2.081 10 L HA -0.218 4.122 4.340 -0.000 0.000 0.212 10 L C 2.345 179.139 176.870 -0.127 0.000 1.080 10 L CA 1.753 56.521 54.840 -0.121 0.000 0.754 10 L CB -1.735 40.243 42.059 -0.135 0.000 0.893 10 L HN 0.431 nan 8.230 nan 0.000 0.433 11 T N -0.682 113.810 114.554 -0.103 0.000 2.643 11 T HA -0.131 4.219 4.350 -0.000 0.000 0.264 11 T C 2.035 176.684 174.700 -0.086 0.000 1.045 11 T CA 0.920 62.962 62.100 -0.097 0.000 1.155 11 T CB -0.151 68.673 68.868 -0.075 0.000 0.863 11 T HN 0.236 nan 8.240 nan 0.000 0.420 12 R N 0.827 121.288 120.500 -0.065 0.000 2.179 12 R HA -0.145 4.195 4.340 -0.000 0.000 0.238 12 R C 2.432 178.691 176.300 -0.067 0.000 1.119 12 R CA 1.717 57.785 56.100 -0.052 0.000 0.915 12 R CB -1.386 28.894 30.300 -0.034 0.000 0.870 12 R HN 0.454 nan 8.270 nan 0.000 0.432 13 I N 0.289 120.811 120.570 -0.080 0.000 2.103 13 I HA -0.408 3.762 4.170 -0.000 0.000 0.241 13 I C 2.934 178.979 176.117 -0.119 0.000 1.036 13 I CA 1.928 63.169 61.300 -0.098 0.000 1.300 13 I CB -0.501 37.428 38.000 -0.120 0.000 1.010 13 I HN 0.286 nan 8.210 nan 0.000 0.406 14 R N 1.078 121.494 120.500 -0.141 0.000 2.103 14 R HA -0.221 4.119 4.340 -0.000 0.000 0.234 14 R C 2.231 178.453 176.300 -0.130 0.000 1.132 14 R CA 2.415 58.420 56.100 -0.158 0.000 0.925 14 R CB -0.282 29.913 30.300 -0.175 0.000 0.842 14 R HN 0.389 nan 8.270 nan 0.000 0.430 15 N N 0.509 119.146 118.700 -0.105 0.000 2.104 15 N HA -0.179 4.561 4.740 -0.000 0.000 0.190 15 N C 1.597 177.056 175.510 -0.085 0.000 1.024 15 N CA 1.524 54.520 53.050 -0.089 0.000 0.853 15 N CB -0.577 37.869 38.487 -0.068 0.000 1.008 15 N HN 0.369 nan 8.380 nan 0.000 0.424 16 A N 0.995 123.774 122.820 -0.068 0.000 1.834 16 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 16 A C 2.385 179.958 177.584 -0.020 0.000 1.203 16 A CA 3.014 55.031 52.037 -0.032 0.000 0.621 16 A CB -1.627 17.363 19.000 -0.016 0.000 0.841 16 A HN 0.508 nan 8.150 nan 0.000 0.446 17 T N -2.462 112.059 114.554 -0.056 0.000 2.792 17 T HA -0.245 4.105 4.350 -0.000 0.000 0.268 17 T C 1.766 176.354 174.700 -0.188 0.000 1.059 17 T CA 1.894 63.937 62.100 -0.095 0.000 1.136 17 T CB -0.344 68.378 68.868 -0.242 0.000 0.846 17 T HN 0.327 nan 8.240 nan 0.000 0.489 18 R N 0.808 121.165 120.500 -0.238 0.000 2.193 18 R HA 0.193 4.533 4.340 -0.000 0.000 0.213 18 R C 2.316 178.293 176.300 -0.539 0.000 1.055 18 R CA 0.911 56.800 56.100 -0.352 0.000 0.995 18 R CB -0.254 29.929 30.300 -0.194 0.000 0.893 18 R HN 0.641 nan 8.270 nan 0.000 0.459 19 V N -4.731 114.956 119.914 -0.377 0.000 3.528 19 V HA 0.262 4.382 4.120 -0.000 0.000 0.294 19 V C -0.232 175.817 176.094 -0.075 0.000 1.404 19 V CA -0.343 61.807 62.300 -0.249 0.000 1.065 19 V CB -0.433 31.347 31.823 -0.072 0.000 0.904 19 V HN 0.343 nan 8.190 nan 0.000 0.435 20 Y N -1.310 119.092 120.300 0.170 0.000 4.936 20 Y HA -0.182 4.368 4.550 -0.000 0.000 0.266 20 Y C 0.960 176.836 175.900 -0.039 0.000 0.909 20 Y CA 0.197 58.373 58.100 0.127 0.000 1.828 20 Y CB -2.190 36.177 38.460 -0.154 0.000 1.283 20 Y HN 0.312 nan 8.280 nan 0.000 0.511 21 K N 2.233 122.730 120.400 0.160 0.000 2.547 21 K HA -0.186 4.134 4.320 -0.000 0.000 0.275 21 K C 1.438 178.130 176.600 0.153 0.000 1.001 21 K CA 1.126 57.477 56.287 0.106 0.000 1.111 21 K CB 0.332 32.874 32.500 0.071 0.000 0.832 21 K HN 0.698 nan 8.250 nan 0.000 0.485 22 E N 1.816 122.064 120.200 0.080 0.000 2.049 22 E HA -0.201 4.149 4.350 -0.000 0.000 0.198 22 E C 0.074 176.778 176.600 0.173 0.000 1.007 22 E CA 1.494 57.968 56.400 0.123 0.000 0.809 22 E CB 0.269 30.028 29.700 0.099 0.000 0.749 22 E HN 0.663 nan 8.360 nan 0.000 0.450 23 S N -1.560 114.173 115.700 0.054 0.000 2.570 23 S HA 0.532 5.002 4.470 -0.000 0.000 0.270 23 S C -0.898 173.637 174.600 -0.109 0.000 1.149 23 S CA -0.881 57.259 58.200 -0.100 0.000 0.837 23 S CB 2.299 65.225 63.200 -0.457 0.000 1.124 23 S HN 0.031 nan 8.310 nan 0.000 0.465 24 T N 2.094 116.570 114.554 -0.130 0.000 2.956 24 T HA 0.548 4.898 4.350 -0.000 0.000 0.312 24 T C -1.348 173.300 174.700 -0.087 0.000 1.151 24 T CA -0.662 61.383 62.100 -0.092 0.000 1.024 24 T CB 1.529 70.369 68.868 -0.048 0.000 1.140 24 T HN 0.693 nan 8.240 nan 0.000 0.473 25 D N 0.971 121.329 120.400 -0.070 0.000 2.380 25 D HA 0.532 5.172 4.640 -0.000 0.000 0.254 25 D C -0.115 176.263 176.300 0.130 0.000 1.288 25 D CA -0.111 53.891 54.000 0.004 0.000 1.008 25 D CB 0.579 41.297 40.800 -0.138 0.000 1.099 25 D HN 0.443 nan 8.370 nan 0.000 0.537 26 V N -1.188 118.939 119.914 0.354 0.000 2.863 26 V HA 0.240 4.360 4.120 -0.000 0.000 0.259 26 V C -3.008 173.121 176.094 0.058 0.000 1.683 26 V CA -1.482 60.961 62.300 0.238 0.000 0.892 26 V CB 1.775 33.632 31.823 0.056 0.000 1.222 26 V HN 0.291 nan 8.190 nan 0.000 0.469 27 P HA 0.222 nan 4.420 nan 0.000 0.266 27 P C -0.112 177.022 177.300 -0.276 0.000 1.180 27 P CA 1.054 63.753 63.100 -0.667 0.000 0.765 27 P CB 0.448 31.856 31.700 -0.486 0.000 0.806 28 A N 2.490 125.170 122.820 -0.234 0.000 2.340 28 A HA 0.569 4.889 4.320 -0.000 0.000 0.268 28 A C 0.191 177.738 177.584 -0.063 0.000 1.100 28 A CA 0.302 52.284 52.037 -0.091 0.000 0.803 28 A CB -0.021 18.954 19.000 -0.040 0.000 1.043 28 A HN 0.573 nan 8.150 nan 0.000 0.488 29 S N 1.211 116.897 115.700 -0.024 0.000 2.542 29 S HA 0.379 4.849 4.470 -0.000 0.000 0.276 29 S C 0.444 175.068 174.600 0.040 0.000 1.148 29 S CA -0.477 57.729 58.200 0.010 0.000 0.886 29 S CB 1.182 64.398 63.200 0.026 0.000 1.109 29 S HN 0.849 nan 8.310 nan 0.000 0.458 30 R N 0.607 121.144 120.500 0.062 0.000 2.154 30 R HA -0.123 4.217 4.340 -0.000 0.000 0.248 30 R C 1.402 177.763 176.300 0.102 0.000 1.155 30 R CA 2.154 58.300 56.100 0.077 0.000 0.979 30 R CB -0.366 29.985 30.300 0.084 0.000 0.869 30 R HN 0.720 nan 8.270 nan 0.000 0.452 31 F N 0.753 120.677 119.950 -0.042 0.000 2.179 31 F HA 0.035 4.562 4.527 0.000 0.000 0.292 31 F C 1.876 177.630 175.800 -0.077 0.000 1.089 31 F CA 1.239 59.209 58.000 -0.050 0.000 1.295 31 F CB 0.068 39.039 39.000 -0.048 0.000 1.041 31 F HN -0.150 nan 8.300 nan 0.000 0.487 32 K N 0.136 120.564 120.400 0.047 0.000 2.097 32 K HA -0.190 4.130 4.320 -0.000 0.000 0.206 32 K C 1.974 178.430 176.600 -0.240 0.000 1.049 32 K CA 1.602 57.833 56.287 -0.092 0.000 0.933 32 K CB -0.290 32.175 32.500 -0.059 0.000 0.717 32 K HN 0.351 nan 8.250 nan 0.000 0.442 33 E N 1.089 121.163 120.200 -0.210 0.000 2.021 33 E HA -0.222 4.128 4.350 -0.000 0.000 0.200 33 E C 2.049 178.481 176.600 -0.280 0.000 1.015 33 E CA 1.245 57.460 56.400 -0.309 0.000 0.824 33 E CB 0.066 29.733 29.700 -0.054 0.000 0.762 33 E HN 0.225 nan 8.360 nan 0.000 0.454 34 E N 0.254 120.340 120.200 -0.190 0.000 2.147 34 E HA -0.236 4.114 4.350 -0.000 0.000 0.199 34 E C 2.139 178.580 176.600 -0.265 0.000 1.005 34 E CA 0.908 57.185 56.400 -0.204 0.000 0.810 34 E CB -0.142 29.401 29.700 -0.263 0.000 0.736 34 E HN 0.333 nan 8.360 nan 0.000 0.460 35 I N 0.756 121.117 120.570 -0.350 0.000 2.113 35 I HA -0.260 3.910 4.170 -0.000 0.000 0.238 35 I C 2.664 178.664 176.117 -0.195 0.000 1.070 35 I CA 1.021 62.145 61.300 -0.293 0.000 1.332 35 I CB -1.279 36.560 38.000 -0.269 0.000 1.044 35 I HN 0.123 nan 8.210 nan 0.000 0.402 36 L N 0.428 121.500 121.223 -0.251 0.000 2.042 36 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 36 L C 2.740 179.582 176.870 -0.048 0.000 1.076 36 L CA 1.301 56.006 54.840 -0.225 0.000 0.749 36 L CB -0.637 41.082 42.059 -0.567 0.000 0.893 36 L HN 0.266 nan 8.230 nan 0.000 0.432 37 R N 0.581 121.065 120.500 -0.027 0.000 2.332 37 R HA -0.192 4.148 4.340 -0.000 0.000 0.239 37 R C 1.719 178.066 176.300 0.078 0.000 1.160 37 R CA 1.334 57.523 56.100 0.147 0.000 1.020 37 R CB -0.170 30.194 30.300 0.107 0.000 0.859 37 R HN 0.464 nan 8.270 nan 0.000 0.478 38 I N -0.751 119.835 120.570 0.027 0.000 3.616 38 I HA -0.100 4.070 4.170 -0.000 0.000 0.296 38 I C 1.450 177.625 176.117 0.097 0.000 1.226 38 I CA -0.222 61.104 61.300 0.043 0.000 1.394 38 I CB 0.030 38.031 38.000 0.002 0.000 1.171 38 I HN 0.091 nan 8.210 nan 0.000 0.442 39 L N 1.283 122.557 121.223 0.086 0.000 2.187 39 L HA -0.166 4.174 4.340 -0.000 0.000 0.213 39 L C 2.656 179.638 176.870 0.187 0.000 1.100 39 L CA 2.100 57.039 54.840 0.164 0.000 0.765 39 L CB -1.529 40.579 42.059 0.082 0.000 0.904 39 L HN 0.234 nan 8.230 nan 0.000 0.437 40 A N -0.596 122.314 122.820 0.150 0.000 1.844 40 A HA -0.161 4.159 4.320 -0.000 0.000 0.212 40 A C 2.424 180.056 177.584 0.080 0.000 1.221 40 A CA 0.975 53.090 52.037 0.131 0.000 0.607 40 A CB -0.570 18.530 19.000 0.166 0.000 0.878 40 A HN 0.249 nan 8.150 nan 0.000 0.451 41 R N -0.306 120.241 120.500 0.078 0.000 2.227 41 R HA -0.238 4.102 4.340 -0.000 0.000 0.259 41 R C 1.294 177.611 176.300 0.028 0.000 1.139 41 R CA 2.219 58.349 56.100 0.049 0.000 0.969 41 R CB -0.170 30.161 30.300 0.051 0.000 0.903 41 R HN 0.520 nan 8.270 nan 0.000 0.452 42 E N -1.610 118.616 120.200 0.043 0.000 2.474 42 E HA 0.102 4.452 4.350 -0.000 0.000 0.195 42 E C 0.696 177.189 176.600 -0.178 0.000 1.039 42 E CA 0.760 57.154 56.400 -0.011 0.000 0.881 42 E CB 1.114 30.872 29.700 0.097 0.000 0.970 42 E HN 0.612 nan 8.360 nan 0.000 0.486 43 G N 1.329 110.058 108.800 -0.118 0.000 2.203 43 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.231 43 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.231 43 G C 0.316 175.042 174.900 -0.291 0.000 1.058 43 G CA 0.100 45.095 45.100 -0.177 0.000 0.781 43 G HN 0.226 nan 8.290 nan 0.000 0.496 44 F N -0.004 119.953 119.950 0.011 0.000 2.505 44 F HA 0.395 4.922 4.527 0.000 0.000 0.289 44 F C 1.845 177.632 175.800 -0.023 0.000 1.101 44 F CA 0.684 58.673 58.000 -0.018 0.000 1.446 44 F CB 0.253 39.236 39.000 -0.029 0.000 1.123 44 F HN 0.462 nan 8.300 nan 0.000 0.564 45 I N -2.661 118.017 120.570 0.181 0.000 2.648 45 I HA 0.373 4.542 4.170 -0.000 0.000 0.304 45 I C 0.821 177.015 176.117 0.127 0.000 1.009 45 I CA -0.808 60.578 61.300 0.144 0.000 1.114 45 I CB 2.057 40.155 38.000 0.164 0.000 1.293 45 I HN -0.132 nan 8.210 nan 0.000 0.449 46 K N 3.057 123.543 120.400 0.143 0.000 2.057 46 K HA 0.253 4.573 4.320 -0.000 0.000 0.206 46 K C 0.793 177.468 176.600 0.125 0.000 1.050 46 K CA 1.059 57.415 56.287 0.115 0.000 0.935 46 K CB -0.107 32.464 32.500 0.118 0.000 0.715 46 K HN 1.006 nan 8.250 nan 0.000 0.439 47 G N -0.513 108.421 108.800 0.223 0.000 2.343 47 G HA2 0.256 4.216 3.960 -0.000 0.000 0.289 47 G HA3 0.256 4.216 3.960 -0.000 0.000 0.289 47 G C -2.132 173.032 174.900 0.441 0.000 1.295 47 G CA -0.710 44.539 45.100 0.250 0.000 0.869 47 G HN 0.195 nan 8.290 nan 0.000 0.522 48 Y N -1.061 119.372 120.300 0.222 0.000 2.581 48 Y HA 0.816 5.366 4.550 -0.000 0.000 0.337 48 Y C -0.859 175.148 175.900 0.178 0.000 1.108 48 Y CA -0.847 57.385 58.100 0.220 0.000 1.033 48 Y CB 1.518 40.041 38.460 0.106 0.000 1.318 48 Y HN 0.970 nan 8.280 nan 0.000 0.459 49 E N 1.225 121.582 120.200 0.261 0.000 2.356 49 E HA 0.486 4.836 4.350 -0.000 0.000 0.275 49 E C -1.261 175.463 176.600 0.207 0.000 0.904 49 E CA -1.467 55.011 56.400 0.130 0.000 0.757 49 E CB 1.822 31.581 29.700 0.098 0.000 1.232 49 E HN 0.613 nan 8.360 nan 0.000 0.442 50 R N 1.045 121.642 120.500 0.161 0.000 5.015 50 R HA 0.139 4.479 4.340 -0.000 0.000 0.181 50 R C -0.106 176.270 176.300 0.128 0.000 2.160 50 R CA -0.059 56.132 56.100 0.151 0.000 1.752 50 R CB -1.254 29.117 30.300 0.117 0.000 1.324 50 R HN 0.309 nan 8.270 nan 0.000 0.820 51 V N 0.619 120.616 119.914 0.139 0.000 3.230 51 V HA -0.165 3.955 4.120 -0.000 0.000 0.302 51 V C 0.787 176.957 176.094 0.127 0.000 1.158 51 V CA 0.755 63.125 62.300 0.117 0.000 1.279 51 V CB 0.434 32.317 31.823 0.101 0.000 0.983 51 V HN 0.410 nan 8.190 nan 0.000 0.506 52 D N 0.913 121.371 120.400 0.097 0.000 2.269 52 D HA 0.676 5.316 4.640 -0.000 0.000 0.244 52 D C -1.099 175.245 176.300 0.073 0.000 0.992 52 D CA -0.062 54.004 54.000 0.109 0.000 0.894 52 D CB 1.922 42.769 40.800 0.078 0.000 1.248 52 D HN 0.254 nan 8.370 nan 0.000 0.468 53 V N 2.660 122.640 119.914 0.110 0.000 2.532 53 V HA 0.184 4.304 4.120 -0.000 0.000 0.294 53 V C -1.247 174.892 176.094 0.074 0.000 1.036 53 V CA -0.899 61.404 62.300 0.005 0.000 0.876 53 V CB 1.598 33.267 31.823 -0.256 0.000 1.012 53 V HN 0.723 nan 8.190 nan 0.000 0.432 54 D N 4.252 124.675 120.400 0.039 0.000 2.803 54 D HA -0.140 4.500 4.640 -0.000 0.000 0.233 54 D C 1.390 177.729 176.300 0.066 0.000 1.182 54 D CA 1.917 55.944 54.000 0.045 0.000 0.726 54 D CB -1.046 39.777 40.800 0.037 0.000 0.987 54 D HN 1.402 nan 8.370 nan 0.000 0.412 55 G N -0.232 108.604 108.800 0.060 0.000 2.284 55 G HA2 -0.429 3.531 3.960 -0.000 0.000 0.268 55 G HA3 -0.429 3.531 3.960 -0.000 0.000 0.268 55 G C 0.310 175.252 174.900 0.071 0.000 0.980 55 G CA 0.967 46.101 45.100 0.055 0.000 0.631 55 G HN 0.567 nan 8.290 nan 0.000 0.548 56 K N 1.472 121.941 120.400 0.115 0.000 2.234 56 K HA 0.437 4.757 4.320 -0.000 0.000 0.277 56 K C -2.671 174.038 176.600 0.182 0.000 1.038 56 K CA -2.072 54.291 56.287 0.127 0.000 0.888 56 K CB 1.698 34.306 32.500 0.180 0.000 1.091 56 K HN -0.024 nan 8.250 nan 0.000 0.467 57 P HA -0.079 nan 4.420 nan 0.000 0.260 57 P C -1.177 176.100 177.300 -0.038 0.000 1.172 57 P CA 0.779 63.903 63.100 0.039 0.000 0.760 57 P CB 0.208 31.892 31.700 -0.026 0.000 0.773 58 Y N 1.502 121.816 120.300 0.023 0.000 2.889 58 Y HA 0.595 5.145 4.550 -0.000 0.000 0.317 58 Y C -0.278 175.641 175.900 0.031 0.000 1.414 58 Y CA -0.853 57.256 58.100 0.014 0.000 1.091 58 Y CB 1.297 39.759 38.460 0.003 0.000 1.358 58 Y HN 0.012 nan 8.280 nan 0.000 0.487 59 L N 1.916 123.275 121.223 0.226 0.000 2.438 59 L HA 0.580 4.920 4.340 -0.000 0.000 0.270 59 L C -0.978 175.948 176.870 0.093 0.000 0.972 59 L CA -1.128 53.807 54.840 0.158 0.000 0.831 59 L CB 1.811 43.927 42.059 0.095 0.000 1.273 59 L HN 0.381 nan 8.230 nan 0.000 0.405 60 R N 2.393 122.923 120.500 0.051 0.000 2.242 60 R HA 0.361 4.701 4.340 -0.000 0.000 0.334 60 R C -0.664 175.522 176.300 -0.190 0.000 1.071 60 R CA -0.492 55.489 56.100 -0.197 0.000 0.922 60 R CB 1.407 31.468 30.300 -0.397 0.000 1.023 60 R HN 0.327 nan 8.270 nan 0.000 0.458 61 V N 5.944 125.750 119.914 -0.180 0.000 2.364 61 V HA 0.183 4.303 4.120 -0.000 0.000 0.272 61 V C -0.383 175.626 176.094 -0.141 0.000 1.036 61 V CA -0.595 61.676 62.300 -0.048 0.000 0.880 61 V CB 0.484 32.301 31.823 -0.010 0.000 0.991 61 V HN 0.506 nan 8.190 nan 0.000 0.460 62 Y N 5.431 125.799 120.300 0.114 0.000 2.425 62 Y HA 0.473 5.023 4.550 -0.000 0.000 0.347 62 Y C 0.347 176.320 175.900 0.121 0.000 0.976 62 Y CA -0.491 57.675 58.100 0.111 0.000 1.190 62 Y CB 0.744 39.259 38.460 0.092 0.000 1.136 62 Y HN 0.455 nan 8.280 nan 0.000 0.517 63 L N 4.435 125.822 121.223 0.273 0.000 2.331 63 L HA 0.339 4.679 4.340 -0.000 0.000 0.278 63 L C 0.208 177.211 176.870 0.221 0.000 1.106 63 L CA -0.515 54.427 54.840 0.171 0.000 0.824 63 L CB 0.808 42.944 42.059 0.130 0.000 1.142 63 L HN 0.511 nan 8.230 nan 0.000 0.443 64 K N 2.146 122.563 120.400 0.029 0.000 2.174 64 K HA 0.466 4.786 4.320 -0.000 0.000 0.275 64 K C -1.431 175.119 176.600 -0.084 0.000 1.015 64 K CA -0.276 56.062 56.287 0.084 0.000 0.933 64 K CB 0.750 33.274 32.500 0.040 0.000 1.025 64 K HN 0.289 nan 8.250 nan 0.000 0.463 65 Y N -0.407 119.931 120.300 0.063 0.000 2.638 65 Y HA 0.381 4.931 4.550 -0.000 0.000 0.339 65 Y C 0.719 176.636 175.900 0.028 0.000 1.084 65 Y CA -0.945 57.194 58.100 0.064 0.000 1.068 65 Y CB 1.342 39.852 38.460 0.083 0.000 1.294 65 Y HN 0.737 nan 8.280 nan 0.000 0.480 66 G N 0.756 109.676 108.800 0.199 0.000 2.683 66 G HA2 0.440 4.400 3.960 -0.000 0.000 0.260 66 G HA3 0.440 4.400 3.960 -0.000 0.000 0.260 66 G C -2.667 172.276 174.900 0.071 0.000 1.238 66 G CA -1.021 44.144 45.100 0.109 0.000 0.934 66 G HN 0.339 nan 8.290 nan 0.000 0.534 67 P HA 0.284 nan 4.420 nan 0.000 0.276 67 P C 0.294 177.586 177.300 -0.013 0.000 1.252 67 P CA -0.746 62.360 63.100 0.010 0.000 0.802 67 P CB 0.709 32.418 31.700 0.015 0.000 1.035 68 R N 1.133 121.611 120.500 -0.037 0.000 3.016 68 R HA 0.103 4.443 4.340 -0.000 0.000 0.285 68 R C 0.046 176.332 176.300 -0.024 0.000 1.041 68 R CA 0.348 56.416 56.100 -0.052 0.000 1.196 68 R CB 0.304 30.572 30.300 -0.053 0.000 1.160 68 R HN 0.394 nan 8.270 nan 0.000 0.530 69 R N 0.444 120.931 120.500 -0.023 0.000 2.837 69 R HA 0.294 4.634 4.340 -0.000 0.000 0.271 69 R C -0.908 175.392 176.300 -0.000 0.000 0.993 69 R CA -0.884 55.215 56.100 -0.001 0.000 0.931 69 R CB 1.823 32.131 30.300 0.012 0.000 1.206 69 R HN 0.623 nan 8.270 nan 0.000 0.474 70 Q N 0.111 119.916 119.800 0.007 0.000 2.226 70 Q HA 0.602 4.942 4.340 -0.000 0.000 0.256 70 Q C 0.547 176.553 176.000 0.011 0.000 0.962 70 Q CA -0.273 55.534 55.803 0.007 0.000 0.887 70 Q CB 1.871 30.614 28.738 0.008 0.000 1.282 70 Q HN 0.816 nan 8.270 nan 0.000 0.449 71 G N 1.805 110.611 108.800 0.009 0.000 2.681 71 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.220 71 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.220 71 G C -2.483 172.425 174.900 0.014 0.000 1.353 71 G CA -1.089 44.018 45.100 0.012 0.000 0.872 71 G HN 0.511 nan 8.290 nan 0.000 0.557 72 P HA 0.432 nan 4.420 nan 0.000 0.264 72 P C -0.197 177.117 177.300 0.023 0.000 1.193 72 P CA 1.100 64.211 63.100 0.018 0.000 0.763 72 P CB 0.448 32.160 31.700 0.020 0.000 0.810 73 D N 2.732 123.146 120.400 0.023 0.000 4.693 73 D HA -0.089 4.551 4.640 -0.000 0.000 0.242 73 D C -1.861 174.454 176.300 0.024 0.000 1.084 73 D CA -0.091 53.927 54.000 0.030 0.000 1.227 73 D CB -0.244 40.582 40.800 0.044 0.000 0.779 73 D HN 0.311 nan 8.370 nan 0.000 0.380 74 P HA -0.057 nan 4.420 nan 0.000 0.271 74 P C -0.171 177.110 177.300 -0.031 0.000 1.535 74 P CA -0.016 63.077 63.100 -0.012 0.000 0.820 74 P CB -0.003 31.682 31.700 -0.025 0.000 1.606 75 R N 1.215 121.720 120.500 0.009 0.000 2.351 75 R HA 0.221 4.561 4.340 -0.000 0.000 0.318 75 R C -2.281 174.019 176.300 -0.001 0.000 1.055 75 R CA -2.068 54.049 56.100 0.028 0.000 0.968 75 R CB -0.930 29.445 30.300 0.125 0.000 0.974 75 R HN 0.204 nan 8.270 nan 0.000 0.439 76 P HA -0.064 nan 4.420 nan 0.000 0.266 76 P C 0.295 177.650 177.300 0.092 0.000 1.195 76 P CA 0.023 63.086 63.100 -0.061 0.000 0.768 76 P CB 0.508 32.082 31.700 -0.210 0.000 0.838 77 E N 2.402 122.664 120.200 0.102 0.000 2.494 77 E HA -0.075 4.275 4.350 -0.000 0.000 0.262 77 E C -0.336 176.358 176.600 0.157 0.000 1.294 77 E CA 0.690 57.177 56.400 0.144 0.000 1.062 77 E CB 0.224 30.002 29.700 0.130 0.000 0.982 77 E HN 0.240 nan 8.360 nan 0.000 0.495 78 Q N 0.966 120.817 119.800 0.084 0.000 2.310 78 Q HA 0.224 4.564 4.340 -0.000 0.000 0.270 78 Q C 0.407 176.223 176.000 -0.306 0.000 1.025 78 Q CA -0.425 55.347 55.803 -0.051 0.000 0.772 78 Q CB 1.962 30.680 28.738 -0.034 0.000 1.253 78 Q HN 0.531 nan 8.270 nan 0.000 0.450 79 V N 2.695 122.504 119.914 -0.175 0.000 2.343 79 V HA -0.176 3.944 4.120 -0.000 0.000 0.247 79 V C 0.787 176.855 176.094 -0.044 0.000 1.051 79 V CA 1.575 63.805 62.300 -0.117 0.000 1.036 79 V CB 0.017 31.804 31.823 -0.060 0.000 0.654 79 V HN 0.551 nan 8.190 nan 0.000 0.451 80 I N -0.884 119.613 120.570 -0.121 0.000 2.337 80 I HA 0.323 4.493 4.170 -0.000 0.000 0.285 80 I C 0.822 176.810 176.117 -0.215 0.000 1.041 80 I CA -0.136 61.096 61.300 -0.114 0.000 1.199 80 I CB 0.803 38.696 38.000 -0.178 0.000 1.370 80 I HN 0.093 nan 8.210 nan 0.000 0.470 81 H N 2.549 121.630 119.070 0.019 0.000 2.333 81 H HA 0.031 4.587 4.556 -0.000 0.000 0.302 81 H C 0.259 175.449 175.328 -0.230 0.000 1.075 81 H CA 1.400 57.450 56.048 0.004 0.000 1.348 81 H CB 0.031 29.944 29.762 0.251 0.000 1.393 81 H HN 0.671 nan 8.280 nan 0.000 0.509 82 H N -0.725 117.985 119.070 -0.599 0.000 3.096 82 H HA 0.431 4.987 4.556 -0.000 0.000 0.335 82 H C -1.640 173.177 175.328 -0.851 0.000 0.990 82 H CA -0.657 54.848 56.048 -0.906 0.000 1.393 82 H CB 0.951 29.678 29.762 -1.725 0.000 1.742 82 H HN 0.176 nan 8.280 nan 0.000 0.501 83 I N 5.526 125.595 120.570 -0.834 0.000 2.582 83 I HA 0.568 4.738 4.170 -0.000 0.000 0.292 83 I C -1.517 174.244 176.117 -0.594 0.000 1.066 83 I CA -0.846 60.088 61.300 -0.609 0.000 1.053 83 I CB 1.269 39.010 38.000 -0.431 0.000 1.241 83 I HN 0.791 nan 8.210 nan 0.000 0.421 84 R N 6.501 126.771 120.500 -0.382 0.000 2.563 84 R HA 0.329 4.669 4.340 -0.000 0.000 0.262 84 R C -1.517 174.710 176.300 -0.122 0.000 1.128 84 R CA -0.796 55.155 56.100 -0.248 0.000 0.969 84 R CB 1.683 31.853 30.300 -0.216 0.000 1.251 84 R HN 0.772 nan 8.270 nan 0.000 0.442 85 R N 4.173 124.617 120.500 -0.094 0.000 2.543 85 R HA 0.168 4.508 4.340 -0.000 0.000 0.277 85 R C 0.444 176.727 176.300 -0.029 0.000 1.074 85 R CA -0.201 55.864 56.100 -0.057 0.000 1.076 85 R CB 0.572 30.843 30.300 -0.050 0.000 0.993 85 R HN 0.532 nan 8.270 nan 0.000 0.459 86 I N 1.184 121.742 120.570 -0.020 0.000 3.649 86 I HA 0.009 4.179 4.170 -0.000 0.000 0.234 86 I C 0.724 176.833 176.117 -0.012 0.000 1.053 86 I CA 0.586 61.882 61.300 -0.007 0.000 1.538 86 I CB -1.206 36.793 38.000 -0.002 0.000 1.445 86 I HN 0.561 nan 8.210 nan 0.000 0.464 87 S N 3.492 119.173 115.700 -0.031 0.000 2.560 87 S HA 0.004 4.474 4.470 -0.000 0.000 0.323 87 S C 0.358 174.943 174.600 -0.025 0.000 1.191 87 S CA -0.043 58.133 58.200 -0.040 0.000 1.231 87 S CB -0.803 62.328 63.200 -0.115 0.000 1.224 87 S HN 0.099 nan 8.310 nan 0.000 0.545 88 K N 5.018 125.413 120.400 -0.008 0.000 2.107 88 K HA 0.258 4.578 4.320 -0.000 0.000 0.251 88 K C -1.397 175.203 176.600 -0.001 0.000 1.012 88 K CA -2.048 54.234 56.287 -0.008 0.000 0.920 88 K CB 0.409 32.906 32.500 -0.005 0.000 1.033 88 K HN 0.323 nan 8.250 nan 0.000 0.478 89 P HA -0.124 nan 4.420 nan 0.000 0.219 89 P C 1.056 178.359 177.300 0.005 0.000 1.150 89 P CA 1.255 64.351 63.100 -0.006 0.000 0.814 89 P CB 0.086 31.776 31.700 -0.018 0.000 0.787 90 G N -0.691 108.112 108.800 0.004 0.000 2.650 90 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.214 90 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.214 90 G C 0.935 175.844 174.900 0.016 0.000 1.136 90 G CA -0.096 45.008 45.100 0.007 0.000 0.789 90 G HN 0.293 nan 8.290 nan 0.000 0.536 91 R N -0.002 120.513 120.500 0.026 0.000 3.039 91 R HA 0.183 4.523 4.340 -0.000 0.000 0.264 91 R C -0.819 175.519 176.300 0.062 0.000 1.708 91 R CA -0.788 55.336 56.100 0.039 0.000 1.134 91 R CB 0.463 30.780 30.300 0.029 0.000 1.386 91 R HN -0.069 nan 8.270 nan 0.000 0.477 92 R N 1.856 122.422 120.500 0.110 0.000 2.489 92 R HA 0.174 4.514 4.340 -0.000 0.000 0.287 92 R C -0.340 176.089 176.300 0.213 0.000 1.053 92 R CA -0.244 55.976 56.100 0.200 0.000 1.036 92 R CB 0.879 31.450 30.300 0.451 0.000 0.966 92 R HN 0.238 nan 8.270 nan 0.000 0.432 93 V N 5.163 125.125 119.914 0.079 0.000 2.394 93 V HA 0.283 4.403 4.120 -0.000 0.000 0.282 93 V C -0.559 175.501 176.094 -0.057 0.000 1.031 93 V CA -0.493 61.841 62.300 0.056 0.000 0.881 93 V CB 0.935 32.752 31.823 -0.009 0.000 0.982 93 V HN 0.606 nan 8.190 nan 0.000 0.451 94 Y N 3.459 123.768 120.300 0.015 0.000 2.628 94 Y HA 0.395 4.945 4.550 -0.000 0.000 0.354 94 Y C 0.191 176.101 175.900 0.016 0.000 1.061 94 Y CA -0.915 57.194 58.100 0.016 0.000 1.251 94 Y CB 1.795 40.262 38.460 0.012 0.000 1.098 94 Y HN 0.567 nan 8.280 nan 0.000 0.626 95 V N 0.264 120.226 119.914 0.081 0.000 2.572 95 V HA 0.627 4.747 4.120 -0.000 0.000 0.291 95 V C 0.894 177.030 176.094 0.070 0.000 1.039 95 V CA -0.234 62.105 62.300 0.065 0.000 1.055 95 V CB 0.422 32.266 31.823 0.034 0.000 0.969 95 V HN 0.657 nan 8.190 nan 0.000 0.482 96 G N 2.391 111.230 108.800 0.064 0.000 2.590 96 G HA2 0.278 4.238 3.960 -0.000 0.000 0.276 96 G HA3 0.278 4.238 3.960 -0.000 0.000 0.276 96 G C 0.798 175.722 174.900 0.039 0.000 1.337 96 G CA 0.091 45.222 45.100 0.052 0.000 1.030 96 G HN 1.004 nan 8.290 nan 0.000 0.534 97 V N -0.234 119.700 119.914 0.033 0.000 2.256 97 V HA 0.039 4.159 4.120 -0.000 0.000 0.240 97 V C 2.288 178.396 176.094 0.023 0.000 1.036 97 V CA 1.801 64.117 62.300 0.027 0.000 1.008 97 V CB -0.510 31.328 31.823 0.024 0.000 0.648 97 V HN 0.636 nan 8.190 nan 0.000 0.453 98 K N 0.344 120.756 120.400 0.021 0.000 2.773 98 K HA -0.018 4.302 4.320 -0.000 0.000 0.222 98 K C 0.799 177.411 176.600 0.018 0.000 0.985 98 K CA 0.633 56.931 56.287 0.018 0.000 1.126 98 K CB -0.176 32.334 32.500 0.015 0.000 0.919 98 K HN 0.644 nan 8.250 nan 0.000 0.487 99 E N -0.071 120.142 120.200 0.022 0.000 2.639 99 E HA 0.134 4.484 4.350 -0.000 0.000 0.225 99 E C -0.091 176.522 176.600 0.023 0.000 0.921 99 E CA -0.197 56.217 56.400 0.023 0.000 1.184 99 E CB 0.638 30.355 29.700 0.029 0.000 1.160 99 E HN 0.186 nan 8.360 nan 0.000 0.547 100 I N 3.729 124.313 120.570 0.022 0.000 2.815 100 I HA 0.018 4.188 4.170 -0.000 0.000 0.291 100 I C -1.935 174.195 176.117 0.022 0.000 1.209 100 I CA -1.449 59.864 61.300 0.022 0.000 1.431 100 I CB -0.347 37.666 38.000 0.022 0.000 1.351 100 I HN -0.208 nan 8.210 nan 0.000 0.585 101 P HA 0.154 nan 4.420 nan 0.000 0.271 101 P C -0.755 176.560 177.300 0.026 0.000 1.244 101 P CA -0.215 62.901 63.100 0.027 0.000 0.793 101 P CB 0.433 32.156 31.700 0.038 0.000 0.984 102 R N 0.237 120.749 120.500 0.019 0.000 2.651 102 R HA 0.267 4.606 4.340 -0.000 0.000 0.282 102 R C -1.013 175.290 176.300 0.004 0.000 1.565 102 R CA -0.479 55.629 56.100 0.012 0.000 1.661 102 R CB 0.233 30.533 30.300 0.000 0.000 1.189 102 R HN 0.171 nan 8.270 nan 0.000 0.621 103 V N 2.564 122.497 119.914 0.032 0.000 2.479 103 V HA -0.122 3.998 4.120 -0.000 0.000 0.284 103 V C 1.230 177.290 176.094 -0.056 0.000 0.981 103 V CA 0.501 62.825 62.300 0.038 0.000 1.139 103 V CB -0.471 31.444 31.823 0.154 0.000 0.947 103 V HN 0.801 nan 8.190 nan 0.000 0.468 104 R N 3.419 123.814 120.500 -0.175 0.000 3.416 104 R HA -0.177 4.163 4.340 -0.000 0.000 0.263 104 R C 0.330 176.528 176.300 -0.170 0.000 1.053 104 R CA 0.335 56.257 56.100 -0.297 0.000 0.705 104 R CB -0.852 29.093 30.300 -0.593 0.000 1.124 104 R HN 0.780 nan 8.270 nan 0.000 0.444 105 R N -1.837 118.602 120.500 -0.101 0.000 2.992 105 R HA -0.221 4.119 4.340 -0.000 0.000 0.263 105 R C 1.121 177.398 176.300 -0.039 0.000 0.902 105 R CA 1.507 57.569 56.100 -0.064 0.000 0.667 105 R CB -2.198 28.058 30.300 -0.073 0.000 1.504 105 R HN 0.950 nan 8.270 nan 0.000 0.489 106 G N -0.112 108.681 108.800 -0.012 0.000 3.078 106 G HA2 -0.466 3.494 3.960 -0.000 0.000 0.227 106 G HA3 -0.466 3.494 3.960 -0.000 0.000 0.227 106 G C 1.156 176.079 174.900 0.038 0.000 1.306 106 G CA 0.380 45.488 45.100 0.013 0.000 0.841 106 G HN 0.386 nan 8.290 nan 0.000 0.530 107 L N 1.538 122.775 121.223 0.023 0.000 2.189 107 L HA 0.194 4.534 4.340 -0.000 0.000 0.214 107 L C 1.971 178.943 176.870 0.169 0.000 1.097 107 L CA 0.977 55.858 54.840 0.069 0.000 0.764 107 L CB -1.273 40.806 42.059 0.033 0.000 0.900 107 L HN 0.551 nan 8.230 nan 0.000 0.436 108 G N 0.364 109.250 108.800 0.143 0.000 2.420 108 G HA2 0.501 4.461 3.960 -0.000 0.000 0.284 108 G HA3 0.501 4.461 3.960 -0.000 0.000 0.284 108 G C -0.835 174.206 174.900 0.234 0.000 1.177 108 G CA -0.414 44.847 45.100 0.268 0.000 0.841 108 G HN 0.070 nan 8.290 nan 0.000 0.527 109 I N 0.667 121.405 120.570 0.281 0.000 2.607 109 I HA 0.728 4.898 4.170 -0.000 0.000 0.305 109 I C -0.240 175.955 176.117 0.130 0.000 0.995 109 I CA -1.238 60.180 61.300 0.197 0.000 1.148 109 I CB 2.060 40.213 38.000 0.255 0.000 1.323 109 I HN 0.533 nan 8.210 nan 0.000 0.461 110 A N 8.357 131.229 122.820 0.086 0.000 2.522 110 A HA 0.543 4.863 4.320 -0.000 0.000 0.285 110 A C -0.418 177.181 177.584 0.024 0.000 1.198 110 A CA -0.633 51.435 52.037 0.051 0.000 0.742 110 A CB 0.257 19.288 19.000 0.053 0.000 1.176 110 A HN 0.653 nan 8.150 nan 0.000 0.444 111 I N 1.392 121.961 120.570 -0.001 0.000 3.194 111 I HA 0.484 4.654 4.170 -0.000 0.000 0.283 111 I C -0.059 176.044 176.117 -0.025 0.000 1.199 111 I CA -0.337 60.949 61.300 -0.023 0.000 1.328 111 I CB 0.467 38.432 38.000 -0.058 0.000 1.404 111 I HN 0.713 nan 8.210 nan 0.000 0.618 112 L N 0.119 121.322 121.223 -0.034 0.000 3.546 112 L HA 0.298 4.638 4.340 -0.000 0.000 0.258 112 L C -0.599 176.263 176.870 -0.014 0.000 0.984 112 L CA -0.518 54.307 54.840 -0.025 0.000 1.078 112 L CB 0.946 42.991 42.059 -0.024 0.000 1.801 112 L HN 0.502 nan 8.230 nan 0.000 0.497 113 S N 0.956 116.667 115.700 0.019 0.000 2.584 113 S HA 0.860 5.330 4.470 -0.000 0.000 0.270 113 S C 0.068 174.691 174.600 0.038 0.000 1.346 113 S CA 0.790 59.025 58.200 0.059 0.000 1.018 113 S CB 0.352 63.653 63.200 0.168 0.000 0.899 113 S HN 1.257 nan 8.310 nan 0.000 0.542 114 T N -0.270 114.314 114.554 0.050 0.000 2.840 114 T HA 0.326 4.676 4.350 -0.000 0.000 0.317 114 T C 0.808 175.540 174.700 0.053 0.000 1.401 114 T CA -0.282 61.847 62.100 0.048 0.000 1.028 114 T CB 0.892 69.780 68.868 0.033 0.000 1.317 114 T HN 0.533 nan 8.240 nan 0.000 0.495 115 S N -0.146 115.586 115.700 0.053 0.000 2.469 115 S HA -0.033 4.436 4.470 -0.000 0.000 0.238 115 S C 1.093 175.717 174.600 0.039 0.000 0.998 115 S CA 0.547 58.776 58.200 0.048 0.000 0.957 115 S CB -0.387 62.839 63.200 0.044 0.000 0.764 115 S HN 0.537 nan 8.310 nan 0.000 0.514 116 K N 1.385 121.805 120.400 0.034 0.000 2.646 116 K HA 0.517 4.837 4.320 -0.000 0.000 0.206 116 K C 0.693 177.307 176.600 0.024 0.000 1.069 116 K CA 0.280 56.584 56.287 0.027 0.000 1.067 116 K CB 0.375 32.889 32.500 0.023 0.000 0.807 116 K HN 0.502 nan 8.250 nan 0.000 0.482 117 G N -1.048 107.769 108.800 0.028 0.000 2.278 117 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.265 117 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.265 117 G C -1.299 173.608 174.900 0.011 0.000 1.329 117 G CA -0.552 44.559 45.100 0.019 0.000 1.017 117 G HN -0.169 nan 8.290 nan 0.000 0.472 118 V N 2.265 122.169 119.914 -0.017 0.000 2.727 118 V HA 0.354 4.474 4.120 -0.000 0.000 0.336 118 V C 1.184 177.248 176.094 -0.049 0.000 1.228 118 V CA -0.214 62.052 62.300 -0.057 0.000 1.270 118 V CB -0.510 31.233 31.823 -0.132 0.000 1.486 118 V HN 0.614 nan 8.190 nan 0.000 0.638 119 L N 0.313 121.525 121.223 -0.019 0.000 2.491 119 L HA 0.545 4.885 4.340 -0.000 0.000 0.164 119 L C 0.974 177.841 176.870 -0.005 0.000 0.979 119 L CA 0.303 55.139 54.840 -0.007 0.000 1.124 119 L CB -0.341 41.722 42.059 0.005 0.000 1.685 119 L HN 0.509 nan 8.230 nan 0.000 0.467 120 T N -4.628 109.931 114.554 0.009 0.000 2.787 120 T HA 0.205 4.555 4.350 -0.000 0.000 0.297 120 T C 0.184 174.899 174.700 0.025 0.000 1.221 120 T CA -0.141 61.970 62.100 0.019 0.000 1.006 120 T CB 1.405 70.293 68.868 0.034 0.000 1.328 120 T HN 0.647 nan 8.240 nan 0.000 0.509 121 D N 0.930 121.350 120.400 0.034 0.000 2.157 121 D HA -0.230 4.410 4.640 -0.000 0.000 0.191 121 D C 1.725 178.043 176.300 0.030 0.000 1.004 121 D CA 1.593 55.614 54.000 0.034 0.000 0.854 121 D CB -0.232 40.595 40.800 0.045 0.000 0.936 121 D HN 0.616 nan 8.370 nan 0.000 0.446 122 R N -0.120 120.399 120.500 0.032 0.000 2.128 122 R HA 0.123 4.463 4.340 -0.000 0.000 0.211 122 R C 2.463 178.776 176.300 0.022 0.000 1.067 122 R CA 0.617 56.733 56.100 0.026 0.000 1.010 122 R CB 0.076 30.393 30.300 0.028 0.000 0.922 122 R HN 0.303 nan 8.270 nan 0.000 0.457 123 E N 0.930 121.143 120.200 0.023 0.000 2.031 123 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 123 E C 2.013 178.623 176.600 0.017 0.000 0.994 123 E CA 1.352 57.763 56.400 0.019 0.000 0.800 123 E CB -0.110 29.601 29.700 0.018 0.000 0.752 123 E HN 0.288 nan 8.360 nan 0.000 0.447 124 A N 1.514 124.344 122.820 0.017 0.000 1.930 124 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 124 A C 2.107 179.702 177.584 0.018 0.000 1.175 124 A CA 1.317 53.364 52.037 0.017 0.000 0.627 124 A CB -0.419 18.590 19.000 0.016 0.000 0.815 124 A HN 0.059 nan 8.150 nan 0.000 0.443 125 R N -0.155 120.356 120.500 0.018 0.000 2.096 125 R HA -0.182 4.158 4.340 -0.000 0.000 0.229 125 R C 2.381 178.690 176.300 0.016 0.000 1.134 125 R CA 2.063 58.173 56.100 0.018 0.000 0.917 125 R CB -0.361 29.950 30.300 0.018 0.000 0.832 125 R HN 0.523 nan 8.270 nan 0.000 0.430 126 K N 0.407 120.816 120.400 0.016 0.000 2.074 126 K HA -0.169 4.151 4.320 -0.000 0.000 0.209 126 K C 2.109 178.717 176.600 0.013 0.000 1.048 126 K CA 1.326 57.621 56.287 0.014 0.000 0.926 126 K CB -0.213 32.295 32.500 0.013 0.000 0.713 126 K HN 0.211 nan 8.250 nan 0.000 0.444 127 L N 0.713 121.945 121.223 0.014 0.000 2.127 127 L HA -0.098 4.242 4.340 -0.000 0.000 0.211 127 L C 0.791 177.670 176.870 0.015 0.000 1.089 127 L CA 2.316 57.164 54.840 0.014 0.000 0.757 127 L CB -1.269 40.799 42.059 0.015 0.000 0.899 127 L HN 0.675 nan 8.230 nan 0.000 0.434 128 G N -0.106 108.704 108.800 0.016 0.000 2.414 128 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.256 128 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.256 128 G C -0.129 174.783 174.900 0.019 0.000 1.128 128 G CA 0.396 45.505 45.100 0.016 0.000 0.944 128 G HN 0.753 nan 8.290 nan 0.000 0.500 129 V N -2.804 117.123 119.914 0.021 0.000 3.165 129 V HA 1.093 5.213 4.120 -0.000 0.000 0.309 129 V C 0.463 176.574 176.094 0.029 0.000 1.267 129 V CA -0.178 62.137 62.300 0.025 0.000 1.067 129 V CB 1.715 33.553 31.823 0.026 0.000 1.082 129 V HN 1.757 nan 8.190 nan 0.000 0.451 130 G N -1.937 106.885 108.800 0.036 0.000 2.680 130 G HA2 0.971 4.931 3.960 -0.000 0.000 0.290 130 G HA3 0.971 4.931 3.960 -0.000 0.000 0.290 130 G C -0.395 174.536 174.900 0.051 0.000 1.355 130 G CA -0.312 44.813 45.100 0.042 0.000 0.903 130 G HN 1.964 nan 8.290 nan 0.000 0.474 131 G N -1.210 107.618 108.800 0.048 0.000 2.321 131 G HA2 0.418 4.378 3.960 -0.000 0.000 0.296 131 G HA3 0.418 4.378 3.960 -0.000 0.000 0.296 131 G C -1.283 173.578 174.900 -0.065 0.000 1.287 131 G CA -0.611 44.512 45.100 0.038 0.000 0.846 131 G HN 0.702 nan 8.290 nan 0.000 0.508 132 E N 0.572 120.644 120.200 -0.213 0.000 2.081 132 E HA 0.153 4.503 4.350 -0.000 0.000 0.270 132 E C 0.312 176.775 176.600 -0.230 0.000 1.180 132 E CA -0.469 55.633 56.400 -0.496 0.000 0.926 132 E CB 0.262 29.526 29.700 -0.727 0.000 1.035 132 E HN 0.466 nan 8.360 nan 0.000 0.418 133 L N 7.159 128.279 121.223 -0.171 0.000 2.827 133 L HA -0.126 4.214 4.340 -0.000 0.000 0.280 133 L C 0.981 177.807 176.870 -0.073 0.000 1.122 133 L CA -0.455 54.336 54.840 -0.082 0.000 1.044 133 L CB 0.121 42.151 42.059 -0.048 0.000 1.402 133 L HN 0.783 nan 8.230 nan 0.000 0.467 134 I N 3.965 124.510 120.570 -0.042 0.000 2.142 134 I HA -0.170 4.000 4.170 -0.000 0.000 0.240 134 I C 1.092 177.196 176.117 -0.021 0.000 1.078 134 I CA 1.239 62.534 61.300 -0.009 0.000 1.343 134 I CB -1.238 36.770 38.000 0.014 0.000 1.046 134 I HN 0.862 nan 8.210 nan 0.000 0.405 135 C N -0.193 119.089 119.300 -0.029 0.000 3.034 135 C HA 0.558 5.018 4.460 -0.000 0.000 0.336 135 C C -1.430 173.542 174.990 -0.029 0.000 1.304 135 C CA -1.110 57.886 59.018 -0.036 0.000 1.197 135 C CB 1.084 28.785 27.740 -0.065 0.000 1.373 135 C HN 0.507 nan 8.230 nan 0.000 0.459 136 E N 1.244 121.433 120.200 -0.019 0.000 2.238 136 E HA 0.858 5.208 4.350 -0.000 0.000 0.267 136 E C -0.907 175.650 176.600 -0.072 0.000 0.887 136 E CA -0.754 55.655 56.400 0.015 0.000 0.769 136 E CB 1.884 31.654 29.700 0.117 0.000 1.187 136 E HN 0.965 nan 8.360 nan 0.000 0.416 137 V N 1.994 121.841 119.914 -0.111 0.000 3.078 137 V HA 0.736 4.856 4.120 -0.000 0.000 0.311 137 V C -0.819 175.193 176.094 -0.136 0.000 1.138 137 V CA -0.734 61.348 62.300 -0.364 0.000 1.007 137 V CB 1.340 32.762 31.823 -0.669 0.000 1.045 137 V HN 0.911 nan 8.190 nan 0.000 0.432 138 W N 0.000 121.240 121.300 -0.101 0.000 2.388 138 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 138 W CA 0.000 57.458 57.345 0.189 0.000 1.226 138 W CB 0.000 29.555 29.460 0.159 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535