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 1n36_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 0.000 176.292 176.300 -0.014 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.009 0.000 1.302 2 L N 1.633 122.844 121.223 -0.020 0.000 2.466 2 L HA 0.402 4.742 4.340 -0.000 0.000 0.257 2 L C 1.253 178.107 176.870 -0.028 0.000 1.189 2 L CA 0.363 55.187 54.840 -0.027 0.000 0.813 2 L CB 0.611 42.647 42.059 -0.038 0.000 1.118 2 L HN 0.858 nan 8.230 nan 0.000 0.471 3 T N -1.068 113.468 114.554 -0.031 0.000 3.044 3 T HA 0.167 4.517 4.350 -0.000 0.000 0.260 3 T C -0.769 173.908 174.700 -0.039 0.000 1.019 3 T CA 0.181 62.263 62.100 -0.029 0.000 0.921 3 T CB -0.313 68.541 68.868 -0.024 0.000 1.053 3 T HN 0.706 nan 8.240 nan 0.000 0.533 4 D N -0.243 120.126 120.400 -0.052 0.000 2.342 4 D HA 0.181 4.821 4.640 -0.000 0.000 0.154 4 D C -2.478 173.765 176.300 -0.095 0.000 1.159 4 D CA -0.639 53.317 54.000 -0.073 0.000 1.206 4 D CB 0.693 41.450 40.800 -0.072 0.000 1.872 4 D HN -0.120 nan 8.370 nan 0.000 0.617 5 P HA -0.167 nan 4.420 nan 0.000 0.208 5 P C 1.916 179.117 177.300 -0.166 0.000 1.180 5 P CA 0.819 63.841 63.100 -0.129 0.000 0.935 5 P CB 0.085 31.700 31.700 -0.142 0.000 0.785 6 I N -0.458 119.960 120.570 -0.254 0.000 2.419 6 I HA -0.396 3.774 4.170 -0.000 0.000 0.229 6 I C 2.201 178.201 176.117 -0.195 0.000 0.948 6 I CA 2.608 63.724 61.300 -0.308 0.000 1.247 6 I CB -2.077 35.675 38.000 -0.414 0.000 0.956 6 I HN -0.003 nan 8.210 nan 0.000 0.388 7 A N 0.512 123.237 122.820 -0.158 0.000 1.869 7 A HA -0.365 3.954 4.320 -0.000 0.000 0.218 7 A C 2.130 179.657 177.584 -0.094 0.000 1.203 7 A CA 2.811 54.781 52.037 -0.111 0.000 0.638 7 A CB -1.290 17.657 19.000 -0.089 0.000 0.831 7 A HN 0.612 nan 8.150 nan 0.000 0.450 8 D N -1.090 119.258 120.400 -0.087 0.000 2.160 8 D HA -0.282 4.358 4.640 -0.000 0.000 0.189 8 D C 1.969 178.229 176.300 -0.067 0.000 1.003 8 D CA 2.397 56.357 54.000 -0.067 0.000 0.846 8 D CB -0.205 40.558 40.800 -0.062 0.000 0.949 8 D HN 0.489 nan 8.370 nan 0.000 0.446 9 M N -0.185 119.364 119.600 -0.085 0.000 2.255 9 M HA -0.249 4.231 4.480 -0.000 0.000 0.260 9 M C 2.239 178.495 176.300 -0.073 0.000 1.069 9 M CA 1.816 57.070 55.300 -0.076 0.000 1.089 9 M CB -0.418 32.120 32.600 -0.103 0.000 1.269 9 M HN 0.226 nan 8.290 nan 0.000 0.434 10 L N -0.198 120.970 121.223 -0.092 0.000 2.113 10 L HA -0.342 3.998 4.340 -0.000 0.000 0.221 10 L C 2.304 179.128 176.870 -0.077 0.000 1.084 10 L CA 2.263 57.049 54.840 -0.091 0.000 0.787 10 L CB -1.509 40.492 42.059 -0.097 0.000 0.893 10 L HN 0.527 nan 8.230 nan 0.000 0.440 11 T N -1.408 113.107 114.554 -0.065 0.000 2.698 11 T HA -0.109 4.241 4.350 -0.000 0.000 0.260 11 T C 1.901 176.572 174.700 -0.048 0.000 1.044 11 T CA 0.801 62.868 62.100 -0.054 0.000 1.149 11 T CB -0.267 68.574 68.868 -0.046 0.000 0.864 11 T HN 0.249 nan 8.240 nan 0.000 0.419 12 R N 0.622 121.099 120.500 -0.038 0.000 2.159 12 R HA -0.167 4.173 4.340 -0.000 0.000 0.252 12 R C 2.398 178.679 176.300 -0.032 0.000 1.144 12 R CA 1.737 57.822 56.100 -0.025 0.000 0.961 12 R CB -0.938 29.357 30.300 -0.008 0.000 0.877 12 R HN 0.443 nan 8.270 nan 0.000 0.444 13 I N -0.145 120.399 120.570 -0.042 0.000 2.110 13 I HA -0.295 3.875 4.170 -0.000 0.000 0.236 13 I C 2.855 178.930 176.117 -0.071 0.000 1.068 13 I CA 1.180 62.448 61.300 -0.054 0.000 1.333 13 I CB -0.477 37.483 38.000 -0.067 0.000 1.054 13 I HN 0.206 nan 8.210 nan 0.000 0.402 14 R N 1.266 121.718 120.500 -0.080 0.000 2.133 14 R HA -0.250 4.090 4.340 -0.000 0.000 0.245 14 R C 2.085 178.337 176.300 -0.080 0.000 1.137 14 R CA 2.334 58.381 56.100 -0.088 0.000 0.947 14 R CB -0.380 29.874 30.300 -0.075 0.000 0.865 14 R HN 0.445 nan 8.270 nan 0.000 0.437 15 N N -0.106 118.556 118.700 -0.063 0.000 2.223 15 N HA -0.144 4.596 4.740 -0.000 0.000 0.185 15 N C 1.526 177.000 175.510 -0.059 0.000 1.016 15 N CA 1.335 54.351 53.050 -0.057 0.000 0.863 15 N CB -0.131 38.331 38.487 -0.041 0.000 0.983 15 N HN 0.356 nan 8.380 nan 0.000 0.429 16 A N 1.031 123.821 122.820 -0.050 0.000 1.843 16 A HA -0.080 4.240 4.320 -0.000 0.000 0.213 16 A C 2.349 179.909 177.584 -0.040 0.000 1.202 16 A CA 1.946 53.961 52.037 -0.036 0.000 0.607 16 A CB -1.239 17.749 19.000 -0.019 0.000 0.847 16 A HN 0.428 nan 8.150 nan 0.000 0.445 17 T N -2.128 112.399 114.554 -0.045 0.000 2.848 17 T HA -0.208 4.142 4.350 -0.000 0.000 0.269 17 T C 1.706 176.311 174.700 -0.158 0.000 1.081 17 T CA 1.770 63.861 62.100 -0.016 0.000 1.125 17 T CB -0.286 68.525 68.868 -0.095 0.000 0.848 17 T HN 0.269 nan 8.240 nan 0.000 0.503 18 R N 1.308 121.685 120.500 -0.206 0.000 2.310 18 R HA 0.228 4.568 4.340 -0.000 0.000 0.202 18 R C 1.639 177.723 176.300 -0.359 0.000 0.933 18 R CA 0.428 56.346 56.100 -0.303 0.000 1.054 18 R CB -0.332 29.869 30.300 -0.165 0.000 0.985 18 R HN 0.565 nan 8.270 nan 0.000 0.489 19 V N -3.261 116.476 119.914 -0.296 0.000 3.159 19 V HA 0.307 4.427 4.120 -0.000 0.000 0.333 19 V C -0.717 175.321 176.094 -0.093 0.000 1.424 19 V CA -0.738 61.479 62.300 -0.139 0.000 1.125 19 V CB -0.853 30.944 31.823 -0.045 0.000 1.075 19 V HN 0.290 nan 8.190 nan 0.000 0.482 20 Y N -0.368 119.850 120.300 -0.136 0.000 3.027 20 Y HA -0.183 4.367 4.550 -0.000 0.000 0.195 20 Y C 0.834 176.653 175.900 -0.134 0.000 1.381 20 Y CA 0.692 58.517 58.100 -0.457 0.000 1.015 20 Y CB -1.701 36.407 38.460 -0.586 0.000 1.329 20 Y HN 0.396 nan 8.280 nan 0.000 0.462 21 K N 0.748 121.240 120.400 0.153 0.000 2.185 21 K HA 0.137 4.457 4.320 -0.000 0.000 0.271 21 K C 1.319 178.033 176.600 0.189 0.000 1.013 21 K CA -0.262 56.100 56.287 0.125 0.000 0.943 21 K CB 1.497 34.031 32.500 0.055 0.000 0.998 21 K HN 0.374 nan 8.250 nan 0.000 0.468 22 E N 1.446 121.696 120.200 0.083 0.000 2.012 22 E HA -0.126 4.224 4.350 -0.000 0.000 0.197 22 E C 0.300 176.866 176.600 -0.056 0.000 1.007 22 E CA 1.305 57.727 56.400 0.036 0.000 0.816 22 E CB 0.172 29.851 29.700 -0.035 0.000 0.762 22 E HN 0.458 nan 8.360 nan 0.000 0.451 23 S N -2.396 113.237 115.700 -0.111 0.000 2.618 23 S HA 0.573 5.043 4.470 -0.000 0.000 0.277 23 S C -1.404 173.152 174.600 -0.074 0.000 1.138 23 S CA -0.187 57.915 58.200 -0.163 0.000 0.844 23 S CB 1.792 64.758 63.200 -0.389 0.000 1.127 23 S HN 0.113 nan 8.310 nan 0.000 0.474 24 T N 2.256 116.791 114.554 -0.032 0.000 3.186 24 T HA 0.440 4.790 4.350 -0.000 0.000 0.320 24 T C -1.798 172.929 174.700 0.044 0.000 0.955 24 T CA -0.674 61.426 62.100 -0.001 0.000 1.030 24 T CB -0.046 68.824 68.868 0.002 0.000 1.013 24 T HN 0.678 nan 8.240 nan 0.000 0.454 25 D N 2.672 123.101 120.400 0.049 0.000 2.399 25 D HA 0.403 5.043 4.640 -0.000 0.000 0.241 25 D C 0.132 176.543 176.300 0.185 0.000 1.133 25 D CA -0.290 53.787 54.000 0.129 0.000 0.890 25 D CB 1.232 42.081 40.800 0.081 0.000 1.201 25 D HN 0.354 nan 8.370 nan 0.000 0.432 26 V N 1.215 121.272 119.914 0.238 0.000 2.638 26 V HA 0.409 4.529 4.120 -0.000 0.000 0.306 26 V C -2.749 173.416 176.094 0.120 0.000 1.052 26 V CA -2.547 59.851 62.300 0.164 0.000 0.885 26 V CB 2.193 34.044 31.823 0.045 0.000 0.999 26 V HN 0.355 nan 8.190 nan 0.000 0.424 27 P HA 0.096 nan 4.420 nan 0.000 0.258 27 P C -0.140 176.935 177.300 -0.374 0.000 1.172 27 P CA 0.663 63.370 63.100 -0.656 0.000 0.762 27 P CB 0.299 31.747 31.700 -0.421 0.000 0.764 28 A N 3.926 126.509 122.820 -0.394 0.000 2.520 28 A HA 0.454 4.774 4.320 -0.000 0.000 0.235 28 A C 0.481 177.981 177.584 -0.140 0.000 1.065 28 A CA 0.822 52.751 52.037 -0.179 0.000 0.764 28 A CB -0.278 18.655 19.000 -0.112 0.000 1.002 28 A HN 0.623 nan 8.150 nan 0.000 0.502 29 S N 1.145 116.796 115.700 -0.081 0.000 2.580 29 S HA 0.409 4.879 4.470 -0.000 0.000 0.281 29 S C 0.580 175.181 174.600 0.002 0.000 1.129 29 S CA -0.741 57.435 58.200 -0.040 0.000 0.862 29 S CB 0.928 64.102 63.200 -0.043 0.000 1.090 29 S HN 0.702 nan 8.310 nan 0.000 0.451 30 R N 0.337 120.853 120.500 0.027 0.000 2.143 30 R HA -0.102 4.238 4.340 -0.000 0.000 0.239 30 R C 1.541 177.888 176.300 0.079 0.000 1.126 30 R CA 2.173 58.295 56.100 0.037 0.000 0.927 30 R CB -1.038 29.280 30.300 0.029 0.000 0.860 30 R HN 0.675 nan 8.270 nan 0.000 0.433 31 F N 1.140 121.057 119.950 -0.055 0.000 2.011 31 F HA -0.255 4.272 4.527 -0.000 0.000 0.306 31 F C 2.203 177.951 175.800 -0.086 0.000 1.482 31 F CA 1.469 59.434 58.000 -0.057 0.000 1.202 31 F CB -0.722 38.248 39.000 -0.051 0.000 0.903 31 F HN 0.022 nan 8.300 nan 0.000 0.545 32 K N -0.229 120.366 120.400 0.326 0.000 2.555 32 K HA -0.473 3.847 4.320 -0.000 0.000 0.205 32 K C 1.864 178.448 176.600 -0.027 0.000 0.745 32 K CA 2.605 58.909 56.287 0.028 0.000 1.091 32 K CB -1.284 31.164 32.500 -0.087 0.000 1.174 32 K HN 0.637 nan 8.250 nan 0.000 0.617 33 E N 0.525 120.650 120.200 -0.126 0.000 2.164 33 E HA -0.295 4.055 4.350 -0.000 0.000 0.206 33 E C 1.915 178.385 176.600 -0.217 0.000 1.032 33 E CA 1.885 58.080 56.400 -0.341 0.000 0.832 33 E CB 0.077 29.646 29.700 -0.217 0.000 0.742 33 E HN 0.267 nan 8.360 nan 0.000 0.460 34 E N 0.543 120.725 120.200 -0.030 0.000 2.000 34 E HA -0.213 4.137 4.350 -0.000 0.000 0.199 34 E C 2.272 178.901 176.600 0.049 0.000 1.011 34 E CA 1.252 57.663 56.400 0.017 0.000 0.836 34 E CB -0.668 29.037 29.700 0.008 0.000 0.778 34 E HN 0.411 nan 8.360 nan 0.000 0.462 35 I N 1.077 121.729 120.570 0.136 0.000 2.182 35 I HA -0.372 3.798 4.170 -0.000 0.000 0.248 35 I C 2.495 178.647 176.117 0.058 0.000 1.073 35 I CA 1.293 62.666 61.300 0.121 0.000 1.335 35 I CB -0.440 37.635 38.000 0.124 0.000 1.031 35 I HN 0.110 nan 8.210 nan 0.000 0.420 36 L N -0.248 120.969 121.223 -0.011 0.000 1.994 36 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 36 L C 2.713 179.646 176.870 0.106 0.000 1.071 36 L CA 1.310 56.151 54.840 0.001 0.000 0.745 36 L CB -0.782 41.159 42.059 -0.196 0.000 0.892 36 L HN 0.202 nan 8.230 nan 0.000 0.431 37 R N 0.285 120.838 120.500 0.089 0.000 2.153 37 R HA -0.244 4.096 4.340 -0.000 0.000 0.252 37 R C 1.972 178.353 176.300 0.135 0.000 1.158 37 R CA 1.860 58.068 56.100 0.180 0.000 0.975 37 R CB -0.223 30.151 30.300 0.122 0.000 0.871 37 R HN 0.255 nan 8.270 nan 0.000 0.450 38 I N -0.410 120.227 120.570 0.112 0.000 2.883 38 I HA -0.207 3.963 4.170 -0.000 0.000 0.230 38 I C 2.084 178.298 176.117 0.161 0.000 1.052 38 I CA 0.330 61.699 61.300 0.116 0.000 1.434 38 I CB -0.710 37.356 38.000 0.111 0.000 1.269 38 I HN 0.086 nan 8.210 nan 0.000 0.436 39 L N 0.888 122.223 121.223 0.186 0.000 2.167 39 L HA -0.426 3.914 4.340 -0.000 0.000 0.241 39 L C 2.476 179.522 176.870 0.293 0.000 1.123 39 L CA 2.754 57.755 54.840 0.268 0.000 0.849 39 L CB -1.684 40.456 42.059 0.134 0.000 0.947 39 L HN 0.495 nan 8.230 nan 0.000 0.449 40 A N -0.781 122.163 122.820 0.208 0.000 1.873 40 A HA -0.302 4.018 4.320 -0.000 0.000 0.211 40 A C 2.269 179.921 177.584 0.114 0.000 1.218 40 A CA 2.437 54.579 52.037 0.175 0.000 0.659 40 A CB -1.045 18.078 19.000 0.204 0.000 0.853 40 A HN 0.568 nan 8.150 nan 0.000 0.466 41 R N -0.498 120.059 120.500 0.095 0.000 2.301 41 R HA -0.272 4.068 4.340 -0.000 0.000 0.250 41 R C 1.385 177.689 176.300 0.007 0.000 1.102 41 R CA 2.425 58.553 56.100 0.047 0.000 0.933 41 R CB -0.903 29.432 30.300 0.057 0.000 0.955 41 R HN 0.579 nan 8.270 nan 0.000 0.439 42 E N 0.365 120.573 120.200 0.013 0.000 2.495 42 E HA -0.050 4.300 4.350 -0.000 0.000 0.204 42 E C 0.293 176.723 176.600 -0.283 0.000 1.163 42 E CA 0.923 57.267 56.400 -0.092 0.000 0.922 42 E CB -0.866 28.827 29.700 -0.012 0.000 0.918 42 E HN 0.652 nan 8.360 nan 0.000 0.537 43 G N 1.023 109.731 108.800 -0.154 0.000 2.333 43 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.296 43 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.296 43 G C -0.012 174.744 174.900 -0.240 0.000 1.059 43 G CA 0.069 45.064 45.100 -0.175 0.000 1.050 43 G HN 0.239 nan 8.290 nan 0.000 0.508 44 F N 0.200 120.157 119.950 0.011 0.000 2.810 44 F HA 0.445 4.972 4.527 -0.000 0.000 0.353 44 F C 0.793 176.573 175.800 -0.033 0.000 1.227 44 F CA -0.537 57.455 58.000 -0.013 0.000 1.210 44 F CB 0.078 39.079 39.000 0.001 0.000 1.039 44 F HN 0.637 nan 8.300 nan 0.000 0.509 45 I N -3.552 117.094 120.570 0.126 0.000 1.970 45 I HA -0.021 4.149 4.170 -0.000 0.000 0.317 45 I C 0.213 176.372 176.117 0.071 0.000 2.715 45 I CA -0.939 60.403 61.300 0.071 0.000 1.019 45 I CB 0.432 38.495 38.000 0.104 0.000 2.152 45 I HN -0.166 nan 8.210 nan 0.000 0.650 46 K N 2.846 123.286 120.400 0.066 0.000 2.286 46 K HA 0.182 4.502 4.320 -0.000 0.000 0.203 46 K C 0.950 177.553 176.600 0.005 0.000 1.045 46 K CA 1.566 57.881 56.287 0.046 0.000 0.935 46 K CB -0.199 32.349 32.500 0.080 0.000 0.737 46 K HN 1.058 nan 8.250 nan 0.000 0.460 47 G N -0.185 108.637 108.800 0.036 0.000 2.302 47 G HA2 0.094 4.054 3.960 -0.000 0.000 0.264 47 G HA3 0.094 4.054 3.960 -0.000 0.000 0.264 47 G C -1.932 172.977 174.900 0.015 0.000 1.335 47 G CA -0.514 44.575 45.100 -0.019 0.000 0.982 47 G HN 0.192 nan 8.290 nan 0.000 0.473 48 Y N -0.904 119.328 120.300 -0.112 0.000 2.638 48 Y HA 0.900 5.450 4.550 -0.000 0.000 0.335 48 Y C -0.797 175.007 175.900 -0.161 0.000 1.155 48 Y CA -0.649 57.403 58.100 -0.080 0.000 1.046 48 Y CB 1.712 40.191 38.460 0.033 0.000 1.303 48 Y HN 0.990 nan 8.280 nan 0.000 0.460 49 E N 0.860 120.994 120.200 -0.110 0.000 2.433 49 E HA 0.563 4.913 4.350 -0.000 0.000 0.273 49 E C -1.615 175.109 176.600 0.208 0.000 0.950 49 E CA -1.295 55.030 56.400 -0.125 0.000 0.796 49 E CB 1.898 31.479 29.700 -0.199 0.000 1.330 49 E HN 0.753 nan 8.360 nan 0.000 0.455 50 R N 1.240 121.829 120.500 0.149 0.000 2.198 50 R HA 0.422 4.762 4.340 -0.000 0.000 0.339 50 R C -1.192 175.193 176.300 0.142 0.000 1.020 50 R CA -0.458 55.747 56.100 0.175 0.000 0.864 50 R CB 1.230 31.614 30.300 0.140 0.000 1.105 50 R HN 0.172 nan 8.270 nan 0.000 0.463 51 V N 3.003 123.021 119.914 0.174 0.000 2.540 51 V HA 0.162 4.282 4.120 -0.000 0.000 0.302 51 V C -0.624 175.570 176.094 0.168 0.000 1.035 51 V CA -0.875 61.512 62.300 0.145 0.000 0.873 51 V CB 2.130 34.034 31.823 0.136 0.000 0.992 51 V HN 0.648 nan 8.190 nan 0.000 0.428 52 D N 3.189 123.663 120.400 0.124 0.000 2.639 52 D HA 0.232 4.872 4.640 -0.000 0.000 0.233 52 D C 0.004 176.358 176.300 0.090 0.000 1.161 52 D CA -0.042 54.042 54.000 0.140 0.000 1.003 52 D CB 0.874 41.735 40.800 0.101 0.000 1.034 52 D HN 0.231 nan 8.370 nan 0.000 0.514 53 V N 2.001 121.934 119.914 0.033 0.000 2.434 53 V HA -0.025 4.095 4.120 -0.000 0.000 0.281 53 V C 0.955 177.038 176.094 -0.019 0.000 1.005 53 V CA 0.254 62.502 62.300 -0.086 0.000 1.089 53 V CB 0.114 31.742 31.823 -0.324 0.000 0.978 53 V HN 0.650 nan 8.190 nan 0.000 0.474 54 D N 4.453 124.854 120.400 0.001 0.000 2.873 54 D HA -0.164 4.476 4.640 -0.000 0.000 0.228 54 D C 1.157 177.491 176.300 0.057 0.000 1.122 54 D CA 1.567 55.582 54.000 0.025 0.000 0.758 54 D CB -1.218 39.598 40.800 0.026 0.000 1.094 54 D HN 1.359 nan 8.370 nan 0.000 0.434 55 G N -0.571 108.265 108.800 0.060 0.000 2.216 55 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.269 55 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.269 55 G C 0.391 175.348 174.900 0.096 0.000 0.981 55 G CA 0.970 46.110 45.100 0.066 0.000 0.658 55 G HN 0.540 nan 8.290 nan 0.000 0.539 56 K N 1.515 122.005 120.400 0.149 0.000 2.227 56 K HA 0.466 4.786 4.320 -0.000 0.000 0.280 56 K C -1.945 174.849 176.600 0.322 0.000 1.041 56 K CA -2.484 53.930 56.287 0.211 0.000 0.905 56 K CB 1.535 34.214 32.500 0.297 0.000 1.068 56 K HN 0.125 nan 8.250 nan 0.000 0.470 57 P HA 0.019 nan 4.420 nan 0.000 0.271 57 P C -1.031 176.257 177.300 -0.020 0.000 1.233 57 P CA 0.178 63.343 63.100 0.108 0.000 0.764 57 P CB 0.449 32.159 31.700 0.017 0.000 0.825 58 Y N 2.522 122.846 120.300 0.041 0.000 2.944 58 Y HA 0.610 5.160 4.550 -0.000 0.000 0.312 58 Y C 0.182 176.122 175.900 0.067 0.000 1.417 58 Y CA -1.003 57.122 58.100 0.043 0.000 1.105 58 Y CB 1.197 39.683 38.460 0.042 0.000 1.364 58 Y HN 0.112 nan 8.280 nan 0.000 0.540 59 L N 1.843 123.220 121.223 0.257 0.000 2.482 59 L HA 0.482 4.822 4.340 -0.000 0.000 0.269 59 L C -0.994 176.035 176.870 0.264 0.000 0.967 59 L CA -0.716 54.257 54.840 0.222 0.000 0.851 59 L CB 1.500 43.602 42.059 0.073 0.000 1.242 59 L HN 0.330 nan 8.230 nan 0.000 0.404 60 R N 2.713 123.409 120.500 0.325 0.000 2.216 60 R HA 0.421 4.761 4.340 -0.000 0.000 0.332 60 R C -0.783 175.793 176.300 0.460 0.000 1.056 60 R CA -0.517 55.793 56.100 0.350 0.000 0.901 60 R CB 1.385 31.966 30.300 0.468 0.000 1.039 60 R HN 0.253 nan 8.270 nan 0.000 0.456 61 V N 5.437 125.543 119.914 0.321 0.000 2.432 61 V HA 0.189 4.309 4.120 -0.000 0.000 0.275 61 V C 0.066 176.370 176.094 0.350 0.000 1.043 61 V CA -0.496 62.004 62.300 0.332 0.000 0.925 61 V CB 0.817 32.739 31.823 0.166 0.000 0.985 61 V HN 0.612 nan 8.190 nan 0.000 0.466 62 Y N 5.310 125.648 120.300 0.064 0.000 2.821 62 Y HA 0.348 4.898 4.550 -0.000 0.000 0.331 62 Y C 0.416 176.304 175.900 -0.021 0.000 1.251 62 Y CA -1.129 56.986 58.100 0.024 0.000 1.494 62 Y CB 0.345 38.816 38.460 0.018 0.000 1.493 62 Y HN 0.484 nan 8.280 nan 0.000 0.496 63 L N 3.022 124.254 121.223 0.015 0.000 2.498 63 L HA -0.071 4.269 4.340 -0.000 0.000 0.293 63 L C 0.089 176.784 176.870 -0.293 0.000 1.271 63 L CA 0.588 55.327 54.840 -0.170 0.000 0.831 63 L CB 0.024 41.935 42.059 -0.246 0.000 1.091 63 L HN 0.532 nan 8.230 nan 0.000 0.535 64 K N -0.489 119.560 120.400 -0.585 0.000 2.575 64 K HA 0.692 5.012 4.320 -0.000 0.000 0.279 64 K C -1.804 174.353 176.600 -0.738 0.000 0.969 64 K CA -0.978 55.013 56.287 -0.493 0.000 0.868 64 K CB 1.709 34.136 32.500 -0.123 0.000 1.457 64 K HN 0.348 nan 8.250 nan 0.000 0.426 65 Y N -0.466 119.879 120.300 0.074 0.000 2.818 65 Y HA 0.603 5.153 4.550 -0.000 0.000 0.322 65 Y C 0.748 176.691 175.900 0.072 0.000 1.323 65 Y CA -0.848 57.302 58.100 0.083 0.000 1.090 65 Y CB 0.772 39.336 38.460 0.173 0.000 1.328 65 Y HN 0.838 nan 8.280 nan 0.000 0.482 66 G N 0.347 109.308 108.800 0.268 0.000 2.508 66 G HA2 0.523 4.483 3.960 -0.000 0.000 0.278 66 G HA3 0.523 4.483 3.960 -0.000 0.000 0.278 66 G C -2.609 172.364 174.900 0.123 0.000 1.389 66 G CA -1.299 43.896 45.100 0.159 0.000 1.050 66 G HN 0.418 nan 8.290 nan 0.000 0.522 67 P HA 0.298 nan 4.420 nan 0.000 0.281 67 P C -0.200 177.096 177.300 -0.007 0.000 1.264 67 P CA -0.771 62.348 63.100 0.032 0.000 0.824 67 P CB 1.503 33.221 31.700 0.030 0.000 1.092 68 R N 0.719 121.197 120.500 -0.037 0.000 2.924 68 R HA 0.082 4.422 4.340 -0.000 0.000 0.272 68 R C 0.421 176.693 176.300 -0.047 0.000 1.012 68 R CA 0.500 56.556 56.100 -0.073 0.000 1.171 68 R CB 0.325 30.583 30.300 -0.070 0.000 1.086 68 R HN 0.498 nan 8.270 nan 0.000 0.489 69 R N 0.206 120.672 120.500 -0.057 0.000 2.930 69 R HA 0.271 4.611 4.340 -0.000 0.000 0.257 69 R C -0.671 175.612 176.300 -0.028 0.000 1.107 69 R CA -0.942 55.138 56.100 -0.032 0.000 0.999 69 R CB 1.220 31.504 30.300 -0.027 0.000 1.209 69 R HN 0.515 nan 8.270 nan 0.000 0.486 70 Q N 0.232 120.023 119.800 -0.015 0.000 2.256 70 Q HA 0.300 4.640 4.340 -0.000 0.000 0.232 70 Q C 0.633 176.625 176.000 -0.013 0.000 0.965 70 Q CA 0.405 56.201 55.803 -0.012 0.000 0.908 70 Q CB 1.231 29.966 28.738 -0.004 0.000 1.209 70 Q HN 0.813 nan 8.270 nan 0.000 0.489 71 G N 2.040 110.832 108.800 -0.012 0.000 2.591 71 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.278 71 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.278 71 G C -2.024 172.867 174.900 -0.016 0.000 1.293 71 G CA -0.407 44.686 45.100 -0.011 0.000 0.930 71 G HN 0.615 nan 8.290 nan 0.000 0.562 72 P HA 0.324 nan 4.420 nan 0.000 0.262 72 P C -0.230 177.058 177.300 -0.020 0.000 1.199 72 P CA 1.416 64.507 63.100 -0.016 0.000 0.763 72 P CB 0.949 32.643 31.700 -0.010 0.000 0.790 73 D N 3.936 124.318 120.400 -0.030 0.000 3.826 73 D HA -0.052 4.588 4.640 -0.000 0.000 0.233 73 D C -2.237 174.025 176.300 -0.064 0.000 1.047 73 D CA -0.344 53.631 54.000 -0.042 0.000 1.052 73 D CB -0.821 39.964 40.800 -0.026 0.000 0.840 73 D HN 0.300 nan 8.370 nan 0.000 0.389 74 P HA 0.153 nan 4.420 nan 0.000 0.226 74 P C -0.085 177.095 177.300 -0.200 0.000 1.758 74 P CA -0.100 62.932 63.100 -0.113 0.000 0.896 74 P CB -0.240 31.402 31.700 -0.097 0.000 1.784 75 R N 1.425 121.789 120.500 -0.226 0.000 2.312 75 R HA 0.440 4.780 4.340 -0.000 0.000 0.311 75 R C -2.366 173.724 176.300 -0.350 0.000 1.004 75 R CA -2.154 53.666 56.100 -0.466 0.000 0.902 75 R CB 0.728 30.786 30.300 -0.403 0.000 1.073 75 R HN 0.127 nan 8.270 nan 0.000 0.457 76 P HA -0.081 nan 4.420 nan 0.000 0.271 76 P C -0.659 176.683 177.300 0.071 0.000 1.233 76 P CA -0.176 62.843 63.100 -0.135 0.000 0.789 76 P CB 0.560 32.191 31.700 -0.115 0.000 0.951 77 E N 1.211 121.486 120.200 0.124 0.000 2.390 77 E HA 0.012 4.362 4.350 -0.000 0.000 0.261 77 E C -0.268 176.463 176.600 0.218 0.000 1.076 77 E CA -0.437 56.064 56.400 0.168 0.000 0.905 77 E CB 0.440 30.231 29.700 0.152 0.000 0.984 77 E HN 0.304 nan 8.360 nan 0.000 0.427 78 Q N 2.068 121.951 119.800 0.138 0.000 2.288 78 Q HA 0.072 4.412 4.340 -0.000 0.000 0.254 78 Q C 0.786 176.624 176.000 -0.270 0.000 0.932 78 Q CA -0.052 55.761 55.803 0.016 0.000 0.902 78 Q CB 1.856 30.538 28.738 -0.094 0.000 1.203 78 Q HN 0.473 nan 8.270 nan 0.000 0.415 79 V N 2.809 122.621 119.914 -0.171 0.000 2.346 79 V HA -0.073 4.047 4.120 -0.000 0.000 0.244 79 V C 1.142 177.065 176.094 -0.284 0.000 1.037 79 V CA 1.163 63.367 62.300 -0.160 0.000 1.029 79 V CB 0.108 31.907 31.823 -0.041 0.000 0.663 79 V HN 0.625 nan 8.190 nan 0.000 0.454 80 I N 0.563 120.966 120.570 -0.279 0.000 2.268 80 I HA 0.169 4.339 4.170 -0.000 0.000 0.290 80 I C 1.145 177.030 176.117 -0.388 0.000 1.125 80 I CA -0.178 60.941 61.300 -0.301 0.000 1.236 80 I CB 0.567 38.385 38.000 -0.303 0.000 1.469 80 I HN 0.388 nan 8.210 nan 0.000 0.512 81 H N 2.798 121.743 119.070 -0.209 0.000 2.423 81 H HA 0.012 4.568 4.556 -0.000 0.000 0.297 81 H C 0.565 175.590 175.328 -0.505 0.000 1.075 81 H CA 1.094 56.944 56.048 -0.330 0.000 1.342 81 H CB -0.114 29.418 29.762 -0.384 0.000 1.395 81 H HN 0.548 nan 8.280 nan 0.000 0.530 82 H N -1.351 117.320 119.070 -0.666 0.000 2.961 82 H HA 0.556 5.112 4.556 -0.000 0.000 0.371 82 H C -1.557 173.487 175.328 -0.473 0.000 1.190 82 H CA -1.183 54.426 56.048 -0.731 0.000 1.138 82 H CB 2.213 31.065 29.762 -1.517 0.000 1.816 82 H HN 0.090 nan 8.280 nan 0.000 0.551 83 I N 3.016 123.588 120.570 0.004 0.000 2.731 83 I HA 0.310 4.480 4.170 -0.000 0.000 0.289 83 I C -1.982 174.088 176.117 -0.079 0.000 1.399 83 I CA -0.375 60.837 61.300 -0.145 0.000 1.048 83 I CB 1.512 39.422 38.000 -0.150 0.000 1.345 83 I HN 0.640 nan 8.210 nan 0.000 0.425 84 R N 6.465 126.886 120.500 -0.132 0.000 2.518 84 R HA 0.369 4.709 4.340 -0.000 0.000 0.287 84 R C -1.321 174.937 176.300 -0.069 0.000 1.135 84 R CA -0.838 55.217 56.100 -0.074 0.000 0.967 84 R CB 1.556 31.813 30.300 -0.072 0.000 1.212 84 R HN 0.610 nan 8.270 nan 0.000 0.422 85 R N 5.745 126.209 120.500 -0.060 0.000 2.357 85 R HA 0.079 4.419 4.340 -0.000 0.000 0.330 85 R C 0.800 177.067 176.300 -0.055 0.000 1.102 85 R CA 0.246 56.306 56.100 -0.067 0.000 0.974 85 R CB -0.284 29.971 30.300 -0.075 0.000 1.002 85 R HN 0.751 nan 8.270 nan 0.000 0.463 86 I N 1.232 121.770 120.570 -0.053 0.000 2.087 86 I HA -0.212 3.958 4.170 -0.000 0.000 0.231 86 I C 1.012 177.094 176.117 -0.058 0.000 1.058 86 I CA 1.130 62.403 61.300 -0.046 0.000 1.328 86 I CB -0.243 37.733 38.000 -0.040 0.000 1.079 86 I HN 0.448 nan 8.210 nan 0.000 0.397 87 S N 2.422 118.075 115.700 -0.078 0.000 2.437 87 S HA 0.098 4.568 4.470 -0.000 0.000 0.304 87 S C -0.113 174.427 174.600 -0.099 0.000 1.167 87 S CA -0.510 57.625 58.200 -0.109 0.000 1.106 87 S CB -0.458 62.634 63.200 -0.179 0.000 1.099 87 S HN 0.114 nan 8.310 nan 0.000 0.524 88 K N 5.707 126.061 120.400 -0.076 0.000 2.240 88 K HA 0.541 4.861 4.320 -0.000 0.000 0.237 88 K C -2.164 174.399 176.600 -0.063 0.000 1.027 88 K CA -2.180 54.066 56.287 -0.068 0.000 0.937 88 K CB 0.053 32.523 32.500 -0.050 0.000 1.171 88 K HN 0.347 nan 8.250 nan 0.000 0.479 89 P HA -0.063 nan 4.420 nan 0.000 0.342 89 P C 0.748 178.035 177.300 -0.022 0.000 1.397 89 P CA 0.427 63.508 63.100 -0.032 0.000 0.838 89 P CB -0.326 31.360 31.700 -0.023 0.000 2.030 90 G N -0.493 108.302 108.800 -0.009 0.000 2.279 90 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.269 90 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.269 90 G C 0.636 175.536 174.900 -0.001 0.000 0.992 90 G CA 1.079 46.177 45.100 -0.004 0.000 0.656 90 G HN 0.789 nan 8.290 nan 0.000 0.551 91 R N -1.013 119.484 120.500 -0.005 0.000 2.754 91 R HA 0.192 4.532 4.340 -0.000 0.000 0.244 91 R C -0.355 175.930 176.300 -0.024 0.000 1.173 91 R CA -0.623 55.476 56.100 -0.001 0.000 0.840 91 R CB 0.228 30.525 30.300 -0.004 0.000 1.440 91 R HN 0.187 nan 8.270 nan 0.000 0.338 92 R N 0.676 121.168 120.500 -0.014 0.000 2.679 92 R HA 0.425 4.765 4.340 -0.000 0.000 0.269 92 R C -0.436 175.771 176.300 -0.156 0.000 1.076 92 R CA 0.107 56.144 56.100 -0.105 0.000 1.160 92 R CB 1.004 31.295 30.300 -0.015 0.000 1.054 92 R HN 0.244 nan 8.270 nan 0.000 0.507 93 V N 4.413 124.094 119.914 -0.389 0.000 2.501 93 V HA 0.287 4.407 4.120 -0.000 0.000 0.277 93 V C -1.442 174.451 176.094 -0.335 0.000 1.004 93 V CA -0.772 61.383 62.300 -0.243 0.000 0.862 93 V CB 0.548 32.295 31.823 -0.127 0.000 1.035 93 V HN 0.603 nan 8.190 nan 0.000 0.448 94 Y N 3.355 123.662 120.300 0.013 0.000 2.420 94 Y HA 0.816 5.366 4.550 -0.000 0.000 0.334 94 Y C 0.229 176.135 175.900 0.010 0.000 1.094 94 Y CA -1.255 56.853 58.100 0.013 0.000 1.126 94 Y CB 2.057 40.524 38.460 0.011 0.000 1.217 94 Y HN 0.466 nan 8.280 nan 0.000 0.462 95 V N -1.040 118.966 119.914 0.153 0.000 2.888 95 V HA 0.945 5.065 4.120 -0.000 0.000 0.309 95 V C -0.326 175.811 176.094 0.071 0.000 1.114 95 V CA -1.036 61.318 62.300 0.089 0.000 0.940 95 V CB 1.705 33.559 31.823 0.052 0.000 1.021 95 V HN 0.984 nan 8.190 nan 0.000 0.426 96 G N 1.897 110.727 108.800 0.050 0.000 2.504 96 G HA2 0.593 4.553 3.960 -0.000 0.000 0.326 96 G HA3 0.593 4.553 3.960 -0.000 0.000 0.326 96 G C 0.481 175.396 174.900 0.025 0.000 1.073 96 G CA 0.215 45.336 45.100 0.036 0.000 1.030 96 G HN 2.174 nan 8.290 nan 0.000 0.448 97 V N 2.878 122.807 119.914 0.024 0.000 0.665 97 V HA -0.457 3.663 4.120 -0.000 0.000 0.092 97 V C 2.321 178.423 176.094 0.014 0.000 1.156 97 V CA 3.328 65.638 62.300 0.017 0.000 3.182 97 V CB -1.163 30.668 31.823 0.013 0.000 0.390 97 V HN 0.770 nan 8.190 nan 0.000 0.374 98 K N 0.210 120.617 120.400 0.012 0.000 2.520 98 K HA -0.148 4.172 4.320 -0.000 0.000 0.197 98 K C 1.809 178.415 176.600 0.010 0.000 1.043 98 K CA 1.757 58.050 56.287 0.009 0.000 0.944 98 K CB -0.264 32.241 32.500 0.007 0.000 0.770 98 K HN 0.853 nan 8.250 nan 0.000 0.480 99 E N 0.300 120.509 120.200 0.015 0.000 2.216 99 E HA 0.024 4.373 4.350 -0.000 0.000 0.192 99 E C 0.187 176.796 176.600 0.015 0.000 0.973 99 E CA -0.229 56.181 56.400 0.017 0.000 0.851 99 E CB 0.176 29.891 29.700 0.026 0.000 0.804 99 E HN 0.099 nan 8.360 nan 0.000 0.477 100 I N 3.199 123.779 120.570 0.016 0.000 2.993 100 I HA -0.104 4.066 4.170 -0.000 0.000 0.301 100 I C -1.582 174.539 176.117 0.007 0.000 1.229 100 I CA -0.475 60.833 61.300 0.014 0.000 1.435 100 I CB 0.030 38.039 38.000 0.016 0.000 1.328 100 I HN 0.033 nan 8.210 nan 0.000 0.584 101 P HA 0.390 nan 4.420 nan 0.000 0.325 101 P C -1.153 176.140 177.300 -0.011 0.000 1.298 101 P CA -0.713 62.382 63.100 -0.008 0.000 0.771 101 P CB 0.936 32.628 31.700 -0.013 0.000 1.389 102 R N -0.352 120.132 120.500 -0.027 0.000 2.748 102 R HA 0.357 4.697 4.340 -0.000 0.000 0.283 102 R C -0.590 175.675 176.300 -0.059 0.000 1.507 102 R CA -0.643 55.437 56.100 -0.032 0.000 1.666 102 R CB 0.413 30.691 30.300 -0.038 0.000 1.237 102 R HN 0.119 nan 8.270 nan 0.000 0.633 103 V N 3.439 123.325 119.914 -0.047 0.000 2.611 103 V HA -0.165 3.954 4.120 -0.000 0.000 0.296 103 V C 1.018 177.014 176.094 -0.163 0.000 1.006 103 V CA 0.736 62.981 62.300 -0.091 0.000 1.194 103 V CB -0.519 31.307 31.823 0.006 0.000 0.871 103 V HN 0.688 nan 8.190 nan 0.000 0.470 104 R N 4.007 124.302 120.500 -0.342 0.000 3.152 104 R HA -0.201 4.139 4.340 -0.000 0.000 0.252 104 R C 1.180 177.360 176.300 -0.201 0.000 0.930 104 R CA 0.812 56.663 56.100 -0.415 0.000 0.642 104 R CB -1.405 28.560 30.300 -0.557 0.000 1.205 104 R HN 0.945 nan 8.270 nan 0.000 0.452 105 R N -0.630 119.777 120.500 -0.155 0.000 4.004 105 R HA -0.301 4.039 4.340 -0.000 0.000 0.338 105 R C 0.983 177.251 176.300 -0.054 0.000 1.238 105 R CA 2.997 59.043 56.100 -0.090 0.000 1.029 105 R CB -1.595 28.655 30.300 -0.082 0.000 1.451 105 R HN 1.344 nan 8.270 nan 0.000 0.566 106 G N -2.341 106.430 108.800 -0.048 0.000 2.192 106 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.193 106 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.193 106 G C 0.452 175.365 174.900 0.021 0.000 0.999 106 G CA 0.110 45.205 45.100 -0.008 0.000 0.659 106 G HN 0.259 nan 8.290 nan 0.000 0.503 107 L N 0.661 121.897 121.223 0.023 0.000 2.592 107 L HA 0.439 4.779 4.340 -0.000 0.000 0.227 107 L C 1.298 178.277 176.870 0.181 0.000 1.127 107 L CA 0.879 55.767 54.840 0.080 0.000 0.884 107 L CB 0.106 42.207 42.059 0.071 0.000 1.065 107 L HN 0.385 nan 8.230 nan 0.000 0.457 108 G N 0.560 109.464 108.800 0.175 0.000 2.619 108 G HA2 0.622 4.582 3.960 -0.000 0.000 0.296 108 G HA3 0.622 4.582 3.960 -0.000 0.000 0.296 108 G C -0.874 174.165 174.900 0.232 0.000 1.334 108 G CA -0.487 44.811 45.100 0.331 0.000 0.934 108 G HN 0.033 nan 8.290 nan 0.000 0.476 109 I N -1.421 119.325 120.570 0.293 0.000 3.205 109 I HA 0.966 5.136 4.170 -0.000 0.000 0.310 109 I C 0.014 176.215 176.117 0.140 0.000 1.089 109 I CA -1.350 60.068 61.300 0.196 0.000 1.023 109 I CB 2.350 40.493 38.000 0.238 0.000 1.269 109 I HN 0.725 nan 8.210 nan 0.000 0.512 110 A N 2.670 125.548 122.820 0.097 0.000 2.475 110 A HA 0.774 5.094 4.320 -0.000 0.000 0.301 110 A C -0.956 176.665 177.584 0.062 0.000 1.059 110 A CA -0.586 51.488 52.037 0.062 0.000 0.710 110 A CB 1.412 20.435 19.000 0.039 0.000 1.288 110 A HN 0.680 nan 8.150 nan 0.000 0.408 111 I N 3.695 124.296 120.570 0.050 0.000 2.428 111 I HA 0.185 4.355 4.170 -0.000 0.000 0.279 111 I C -0.462 175.688 176.117 0.054 0.000 1.040 111 I CA -0.466 60.871 61.300 0.061 0.000 1.171 111 I CB 0.715 38.759 38.000 0.074 0.000 1.312 111 I HN 0.469 nan 8.210 nan 0.000 0.470 112 L N 3.213 124.463 121.223 0.046 0.000 2.475 112 L HA 0.233 4.573 4.340 -0.000 0.000 0.250 112 L C 0.834 177.730 176.870 0.043 0.000 1.224 112 L CA 0.458 55.322 54.840 0.040 0.000 0.821 112 L CB 1.265 43.345 42.059 0.035 0.000 1.141 112 L HN 0.484 nan 8.230 nan 0.000 0.494 113 S N -0.212 115.511 115.700 0.039 0.000 2.317 113 S HA 0.223 4.693 4.470 -0.000 0.000 0.144 113 S C 0.119 174.723 174.600 0.006 0.000 1.660 113 S CA -0.542 57.664 58.200 0.010 0.000 1.273 113 S CB -0.080 63.139 63.200 0.032 0.000 1.330 113 S HN 0.819 nan 8.310 nan 0.000 0.395 114 T N 0.836 115.392 114.554 0.004 0.000 2.681 114 T HA 0.215 4.565 4.350 -0.000 0.000 0.333 114 T C 1.376 176.071 174.700 -0.009 0.000 1.049 114 T CA 0.245 62.351 62.100 0.010 0.000 1.002 114 T CB 0.124 68.997 68.868 0.009 0.000 1.161 114 T HN 0.463 nan 8.240 nan 0.000 0.519 115 S N -1.000 114.698 115.700 -0.003 0.000 2.603 115 S HA 0.167 4.637 4.470 -0.000 0.000 0.220 115 S C 0.949 175.539 174.600 -0.018 0.000 0.967 115 S CA -0.273 57.921 58.200 -0.011 0.000 0.920 115 S CB -0.299 62.898 63.200 -0.005 0.000 0.773 115 S HN 0.693 nan 8.310 nan 0.000 0.529 116 K N 1.644 122.034 120.400 -0.018 0.000 2.593 116 K HA 0.426 4.746 4.320 -0.000 0.000 0.208 116 K C 0.633 177.216 176.600 -0.029 0.000 1.051 116 K CA 0.004 56.280 56.287 -0.019 0.000 1.111 116 K CB 0.618 33.112 32.500 -0.010 0.000 0.849 116 K HN 0.409 nan 8.250 nan 0.000 0.479 117 G N 0.447 109.219 108.800 -0.047 0.000 2.710 117 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.668 117 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.668 117 G C -0.501 174.355 174.900 -0.073 0.000 1.320 117 G CA -0.994 44.063 45.100 -0.071 0.000 0.860 117 G HN -0.023 nan 8.290 nan 0.000 0.538 118 V N 0.580 120.433 119.914 -0.102 0.000 2.775 118 V HA 0.692 4.812 4.120 -0.000 0.000 0.299 118 V C 0.870 176.953 176.094 -0.019 0.000 1.062 118 V CA 0.965 63.220 62.300 -0.074 0.000 1.063 118 V CB 0.552 32.310 31.823 -0.108 0.000 0.994 118 V HN 1.499 nan 8.190 nan 0.000 0.483 119 L N 1.035 122.264 121.223 0.010 0.000 2.794 119 L HA 0.668 5.008 4.340 -0.000 0.000 0.261 119 L C -0.143 176.752 176.870 0.042 0.000 0.989 119 L CA -0.745 54.110 54.840 0.025 0.000 0.900 119 L CB 1.648 43.716 42.059 0.015 0.000 1.473 119 L HN 0.590 nan 8.230 nan 0.000 0.414 120 T N -1.744 112.840 114.554 0.050 0.000 2.619 120 T HA 0.111 4.461 4.350 -0.000 0.000 0.330 120 T C 0.844 175.572 174.700 0.047 0.000 1.037 120 T CA 0.824 62.961 62.100 0.061 0.000 1.005 120 T CB 0.363 69.273 68.868 0.070 0.000 1.084 120 T HN 0.988 nan 8.240 nan 0.000 0.521 121 D N 0.257 120.686 120.400 0.048 0.000 2.120 121 D HA -0.114 4.526 4.640 -0.000 0.000 0.202 121 D C 2.154 178.470 176.300 0.028 0.000 0.972 121 D CA 0.551 54.573 54.000 0.035 0.000 0.837 121 D CB -0.457 40.363 40.800 0.033 0.000 0.989 121 D HN 0.596 nan 8.370 nan 0.000 0.469 122 R N 0.925 121.442 120.500 0.030 0.000 2.170 122 R HA -0.159 4.181 4.340 -0.000 0.000 0.242 122 R C 2.243 178.555 176.300 0.019 0.000 1.145 122 R CA 1.551 57.664 56.100 0.022 0.000 0.984 122 R CB -0.062 30.252 30.300 0.022 0.000 0.869 122 R HN 0.310 nan 8.270 nan 0.000 0.455 123 E N -0.925 119.288 120.200 0.023 0.000 2.230 123 E HA -0.063 4.287 4.350 -0.000 0.000 0.192 123 E C 1.620 178.230 176.600 0.016 0.000 0.987 123 E CA 0.639 57.050 56.400 0.019 0.000 0.841 123 E CB 0.109 29.823 29.700 0.022 0.000 0.783 123 E HN 0.434 nan 8.360 nan 0.000 0.481 124 A N 1.174 124.005 122.820 0.019 0.000 1.841 124 A HA -0.183 4.137 4.320 -0.000 0.000 0.214 124 A C 2.091 179.684 177.584 0.014 0.000 1.195 124 A CA 1.427 53.474 52.037 0.017 0.000 0.611 124 A CB -0.401 18.612 19.000 0.021 0.000 0.835 124 A HN 0.084 nan 8.150 nan 0.000 0.443 125 R N 0.349 120.857 120.500 0.013 0.000 2.119 125 R HA -0.166 4.174 4.340 -0.000 0.000 0.246 125 R C 2.133 178.438 176.300 0.008 0.000 1.146 125 R CA 1.874 57.980 56.100 0.010 0.000 0.962 125 R CB -0.612 29.693 30.300 0.009 0.000 0.863 125 R HN 0.735 nan 8.270 nan 0.000 0.442 126 K N 0.414 120.819 120.400 0.009 0.000 1.975 126 K HA -0.178 4.142 4.320 -0.000 0.000 0.230 126 K C 1.219 177.822 176.600 0.006 0.000 1.044 126 K CA 1.673 57.964 56.287 0.007 0.000 1.022 126 K CB -0.283 32.221 32.500 0.008 0.000 0.739 126 K HN 0.065 nan 8.250 nan 0.000 0.446 127 L N 1.527 122.753 121.223 0.006 0.000 2.749 127 L HA 0.007 4.347 4.340 -0.000 0.000 0.245 127 L C 0.947 177.819 176.870 0.005 0.000 1.156 127 L CA 1.479 56.321 54.840 0.004 0.000 0.890 127 L CB -1.784 40.277 42.059 0.003 0.000 1.036 127 L HN 0.767 nan 8.230 nan 0.000 0.441 128 G N 1.067 109.871 108.800 0.006 0.000 2.424 128 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.294 128 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.294 128 G C 0.337 175.242 174.900 0.008 0.000 0.939 128 G CA 0.741 45.845 45.100 0.007 0.000 1.143 128 G HN 0.398 nan 8.290 nan 0.000 0.507 129 V N -2.887 117.033 119.914 0.010 0.000 3.158 129 V HA 1.086 5.206 4.120 -0.000 0.000 0.311 129 V C 0.592 176.697 176.094 0.019 0.000 1.181 129 V CA -0.399 61.908 62.300 0.012 0.000 1.054 129 V CB 1.817 33.646 31.823 0.010 0.000 1.085 129 V HN 1.271 nan 8.190 nan 0.000 0.446 130 G N -1.936 106.879 108.800 0.025 0.000 2.733 130 G HA2 0.926 4.885 3.960 -0.000 0.000 0.288 130 G HA3 0.926 4.885 3.960 -0.000 0.000 0.288 130 G C -0.415 174.516 174.900 0.051 0.000 1.373 130 G CA -0.224 44.898 45.100 0.037 0.000 0.895 130 G HN 1.600 nan 8.290 nan 0.000 0.479 131 G N -1.368 107.476 108.800 0.074 0.000 2.635 131 G HA2 0.457 4.417 3.960 -0.000 0.000 0.194 131 G HA3 0.457 4.417 3.960 -0.000 0.000 0.194 131 G C -1.303 173.687 174.900 0.150 0.000 1.198 131 G CA -0.408 44.759 45.100 0.111 0.000 0.972 131 G HN 0.666 nan 8.290 nan 0.000 0.520 132 E N 0.700 120.973 120.200 0.121 0.000 2.130 132 E HA 0.362 4.712 4.350 -0.000 0.000 0.284 132 E C -0.315 176.266 176.600 -0.032 0.000 1.018 132 E CA -0.481 55.908 56.400 -0.019 0.000 0.817 132 E CB 0.879 30.527 29.700 -0.088 0.000 1.078 132 E HN 0.358 nan 8.360 nan 0.000 0.396 133 L N 6.807 127.996 121.223 -0.057 0.000 2.565 133 L HA 0.067 4.407 4.340 -0.000 0.000 0.275 133 L C 0.429 177.277 176.870 -0.037 0.000 1.137 133 L CA 0.056 54.878 54.840 -0.029 0.000 0.915 133 L CB 0.140 42.181 42.059 -0.029 0.000 1.232 133 L HN 0.715 nan 8.230 nan 0.000 0.473 134 I N 3.449 124.022 120.570 0.004 0.000 6.756 134 I HA 0.019 4.189 4.170 -0.000 0.000 0.197 134 I C 1.284 177.388 176.117 -0.022 0.000 0.859 134 I CA -0.365 60.937 61.300 0.003 0.000 1.663 134 I CB -0.106 37.940 38.000 0.076 0.000 1.322 134 I HN 0.638 nan 8.210 nan 0.000 0.471 135 C N 0.076 119.363 119.300 -0.022 0.000 2.820 135 C HA 0.294 4.754 4.460 -0.000 0.000 0.287 135 C C 0.416 175.387 174.990 -0.032 0.000 1.664 135 C CA -0.373 58.617 59.018 -0.046 0.000 2.071 135 C CB 0.148 27.850 27.740 -0.064 0.000 2.008 135 C HN 0.812 nan 8.230 nan 0.000 0.619 136 E N -0.517 119.652 120.200 -0.052 0.000 2.850 136 E HA 0.386 4.736 4.350 -0.000 0.000 0.368 136 E C -1.492 175.097 176.600 -0.019 0.000 1.116 136 E CA -0.178 56.211 56.400 -0.017 0.000 0.787 136 E CB 0.953 30.640 29.700 -0.022 0.000 1.561 136 E HN 0.623 nan 8.360 nan 0.000 0.381 137 V N 4.300 124.189 119.914 -0.041 0.000 2.834 137 V HA 0.551 4.671 4.120 -0.000 0.000 0.301 137 V C 0.245 176.423 176.094 0.139 0.000 1.066 137 V CA 0.120 62.329 62.300 -0.152 0.000 1.052 137 V CB 0.748 32.255 31.823 -0.527 0.000 1.021 137 V HN 0.617 nan 8.190 nan 0.000 0.480 138 W N 0.000 121.277 121.300 -0.039 0.000 2.388 138 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 138 W CA 0.000 57.460 57.345 0.191 0.000 1.226 138 W CB 0.000 29.534 29.460 0.123 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535