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 3d5a_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 0.000 176.288 176.300 -0.019 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 2 L N 1.027 122.240 121.223 -0.018 0.000 3.333 2 L HA -0.305 4.035 4.340 -0.000 0.000 0.334 2 L C 0.926 177.780 176.870 -0.026 0.000 1.110 2 L CA 1.662 56.489 54.840 -0.023 0.000 1.246 2 L CB -1.348 40.695 42.059 -0.027 0.000 1.205 2 L HN 0.700 nan 8.230 nan 0.000 0.505 3 T N -5.074 109.461 114.554 -0.031 0.000 3.451 3 T HA 0.139 4.489 4.350 -0.000 0.000 0.201 3 T C -0.264 174.408 174.700 -0.046 0.000 0.965 3 T CA 0.396 62.474 62.100 -0.036 0.000 1.088 3 T CB 0.125 68.973 68.868 -0.034 0.000 1.251 3 T HN 0.615 nan 8.240 nan 0.000 0.325 4 D N 3.496 123.868 120.400 -0.047 0.000 2.412 4 D HA 0.486 5.126 4.640 -0.000 0.000 0.224 4 D C -1.931 174.343 176.300 -0.043 0.000 1.093 4 D CA -2.552 51.416 54.000 -0.055 0.000 0.850 4 D CB 1.817 42.583 40.800 -0.057 0.000 1.046 4 D HN -0.030 nan 8.370 nan 0.000 0.507 5 P HA -0.177 nan 4.420 nan 0.000 0.216 5 P C 1.401 178.689 177.300 -0.020 0.000 1.150 5 P CA 0.713 63.793 63.100 -0.035 0.000 0.843 5 P CB 0.177 31.856 31.700 -0.034 0.000 0.787 6 I N -0.324 120.245 120.570 -0.001 0.000 2.179 6 I HA -0.201 3.969 4.170 -0.000 0.000 0.242 6 I C 2.285 178.394 176.117 -0.013 0.000 1.088 6 I CA 1.523 62.835 61.300 0.021 0.000 1.357 6 I CB -2.113 35.934 38.000 0.078 0.000 1.051 6 I HN -0.084 nan 8.210 nan 0.000 0.409 7 A N 2.112 124.918 122.820 -0.023 0.000 1.873 7 A HA -0.298 4.022 4.320 -0.000 0.000 0.218 7 A C 1.951 179.513 177.584 -0.037 0.000 1.193 7 A CA 2.687 54.704 52.037 -0.033 0.000 0.629 7 A CB -1.240 17.740 19.000 -0.034 0.000 0.826 7 A HN 0.603 nan 8.150 nan 0.000 0.447 8 D N -1.511 118.869 120.400 -0.032 0.000 2.224 8 D HA -0.148 4.492 4.640 -0.000 0.000 0.205 8 D C 1.826 178.105 176.300 -0.034 0.000 0.965 8 D CA 1.268 55.249 54.000 -0.031 0.000 0.852 8 D CB -0.357 40.428 40.800 -0.025 0.000 0.947 8 D HN 0.465 nan 8.370 nan 0.000 0.494 9 M N 0.324 119.903 119.600 -0.036 0.000 2.077 9 M HA -0.066 4.414 4.480 -0.000 0.000 0.261 9 M C 1.978 178.245 176.300 -0.055 0.000 1.070 9 M CA 1.313 56.588 55.300 -0.041 0.000 1.125 9 M CB -0.120 32.456 32.600 -0.040 0.000 1.339 9 M HN 0.103 nan 8.290 nan 0.000 0.409 10 L N -0.524 120.660 121.223 -0.065 0.000 2.189 10 L HA -0.231 4.109 4.340 -0.000 0.000 0.214 10 L C 2.197 179.010 176.870 -0.094 0.000 1.097 10 L CA 1.492 56.276 54.840 -0.093 0.000 0.764 10 L CB -1.350 40.646 42.059 -0.105 0.000 0.900 10 L HN 0.375 nan 8.230 nan 0.000 0.436 11 T N -1.039 113.472 114.554 -0.071 0.000 2.857 11 T HA -0.065 4.285 4.350 -0.000 0.000 0.266 11 T C 2.025 176.691 174.700 -0.056 0.000 1.048 11 T CA 0.620 62.682 62.100 -0.064 0.000 1.139 11 T CB -0.091 68.749 68.868 -0.047 0.000 0.874 11 T HN 0.248 nan 8.240 nan 0.000 0.455 12 R N 0.960 121.433 120.500 -0.045 0.000 2.094 12 R HA -0.065 4.275 4.340 -0.000 0.000 0.239 12 R C 2.300 178.572 176.300 -0.046 0.000 1.137 12 R CA 1.229 57.309 56.100 -0.034 0.000 0.943 12 R CB -1.218 29.068 30.300 -0.023 0.000 0.850 12 R HN 0.374 nan 8.270 nan 0.000 0.433 13 I N 0.735 121.267 120.570 -0.063 0.000 2.127 13 I HA -0.272 3.898 4.170 -0.000 0.000 0.241 13 I C 2.835 178.899 176.117 -0.088 0.000 1.075 13 I CA 1.440 62.693 61.300 -0.077 0.000 1.334 13 I CB -0.518 37.421 38.000 -0.103 0.000 1.040 13 I HN 0.140 nan 8.210 nan 0.000 0.405 14 R N 0.576 121.014 120.500 -0.103 0.000 2.103 14 R HA -0.218 4.122 4.340 -0.000 0.000 0.234 14 R C 2.248 178.492 176.300 -0.094 0.000 1.132 14 R CA 2.073 58.106 56.100 -0.111 0.000 0.925 14 R CB -0.297 29.936 30.300 -0.111 0.000 0.842 14 R HN 0.366 nan 8.270 nan 0.000 0.430 15 N N 0.280 118.937 118.700 -0.072 0.000 2.149 15 N HA -0.173 4.567 4.740 -0.000 0.000 0.188 15 N C 1.574 177.048 175.510 -0.060 0.000 1.019 15 N CA 1.528 54.542 53.050 -0.061 0.000 0.857 15 N CB -0.411 38.050 38.487 -0.042 0.000 0.997 15 N HN 0.356 nan 8.380 nan 0.000 0.426 16 A N 0.863 123.657 122.820 -0.044 0.000 1.845 16 A HA -0.157 4.163 4.320 -0.000 0.000 0.215 16 A C 2.439 180.014 177.584 -0.015 0.000 1.195 16 A CA 2.572 54.600 52.037 -0.014 0.000 0.616 16 A CB -1.391 17.614 19.000 0.009 0.000 0.832 16 A HN 0.506 nan 8.150 nan 0.000 0.443 17 T N -2.060 112.476 114.554 -0.029 0.000 2.699 17 T HA -0.233 4.117 4.350 -0.000 0.000 0.268 17 T C 1.908 176.408 174.700 -0.333 0.000 1.036 17 T CA 1.648 63.733 62.100 -0.026 0.000 1.147 17 T CB -0.381 68.438 68.868 -0.081 0.000 0.862 17 T HN 0.284 nan 8.240 nan 0.000 0.446 18 R N 1.274 121.606 120.500 -0.280 0.000 2.127 18 R HA 0.021 4.361 4.340 -0.000 0.000 0.238 18 R C 2.556 178.618 176.300 -0.397 0.000 1.134 18 R CA 1.270 57.169 56.100 -0.336 0.000 0.975 18 R CB -1.123 29.078 30.300 -0.165 0.000 0.865 18 R HN 0.673 nan 8.270 nan 0.000 0.447 19 V N -4.512 115.249 119.914 -0.255 0.000 3.621 19 V HA 0.210 4.330 4.120 -0.000 0.000 0.285 19 V C -0.508 175.594 176.094 0.014 0.000 1.346 19 V CA -0.555 61.694 62.300 -0.085 0.000 1.104 19 V CB -0.794 31.017 31.823 -0.021 0.000 0.913 19 V HN 0.374 nan 8.190 nan 0.000 0.432 20 Y N -0.155 120.132 120.300 -0.022 0.000 3.004 20 Y HA -0.155 4.395 4.550 -0.000 0.000 0.160 20 Y C 0.656 176.472 175.900 -0.140 0.000 1.739 20 Y CA 0.409 58.373 58.100 -0.227 0.000 0.959 20 Y CB -1.917 36.291 38.460 -0.419 0.000 1.460 20 Y HN 0.371 nan 8.280 nan 0.000 0.385 21 K N 0.586 121.077 120.400 0.151 0.000 2.090 21 K HA 0.234 4.554 4.320 -0.000 0.000 0.249 21 K C 1.302 178.037 176.600 0.224 0.000 0.995 21 K CA -0.499 55.868 56.287 0.133 0.000 0.914 21 K CB 1.364 33.921 32.500 0.095 0.000 1.057 21 K HN 0.379 nan 8.250 nan 0.000 0.462 22 E N 0.640 120.935 120.200 0.158 0.000 2.047 22 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 22 E C -0.118 176.595 176.600 0.190 0.000 0.987 22 E CA 0.979 57.496 56.400 0.195 0.000 0.799 22 E CB 0.343 30.126 29.700 0.138 0.000 0.752 22 E HN 0.628 nan 8.360 nan 0.000 0.449 23 S N -2.954 112.802 115.700 0.092 0.000 2.627 23 S HA 0.563 5.033 4.470 -0.000 0.000 0.268 23 S C -0.771 173.803 174.600 -0.045 0.000 1.130 23 S CA -0.853 57.339 58.200 -0.012 0.000 0.819 23 S CB 1.731 64.822 63.200 -0.183 0.000 1.100 23 S HN -0.048 nan 8.310 nan 0.000 0.465 24 T N 1.284 115.790 114.554 -0.081 0.000 2.883 24 T HA 0.704 5.054 4.350 -0.000 0.000 0.301 24 T C -1.692 172.978 174.700 -0.051 0.000 1.158 24 T CA -0.634 61.436 62.100 -0.050 0.000 1.007 24 T CB 1.624 70.480 68.868 -0.019 0.000 1.186 24 T HN 0.690 nan 8.240 nan 0.000 0.499 25 D N 0.235 120.636 120.400 0.002 0.000 2.440 25 D HA 0.750 5.390 4.640 -0.000 0.000 0.258 25 D C -0.889 175.534 176.300 0.205 0.000 1.092 25 D CA -0.326 53.735 54.000 0.101 0.000 1.016 25 D CB 1.591 42.442 40.800 0.086 0.000 1.141 25 D HN 0.369 nan 8.370 nan 0.000 0.552 26 V N 0.283 120.383 119.914 0.311 0.000 2.915 26 V HA 0.291 4.411 4.120 -0.000 0.000 0.282 26 V C -2.864 173.085 176.094 -0.240 0.000 1.445 26 V CA -1.795 60.552 62.300 0.078 0.000 0.953 26 V CB 2.262 34.087 31.823 0.003 0.000 1.140 26 V HN 0.323 nan 8.190 nan 0.000 0.440 27 P HA 0.086 nan 4.420 nan 0.000 0.259 27 P C -0.199 176.914 177.300 -0.311 0.000 1.155 27 P CA 0.935 63.608 63.100 -0.711 0.000 0.759 27 P CB 0.278 31.710 31.700 -0.447 0.000 0.753 28 A N 3.659 126.341 122.820 -0.229 0.000 2.511 28 A HA 0.458 4.778 4.320 -0.000 0.000 0.242 28 A C 0.547 178.097 177.584 -0.056 0.000 1.069 28 A CA 0.635 52.626 52.037 -0.076 0.000 0.763 28 A CB -0.335 18.657 19.000 -0.012 0.000 1.001 28 A HN 0.584 nan 8.150 nan 0.000 0.498 29 S N 1.403 117.090 115.700 -0.022 0.000 2.547 29 S HA 0.531 5.001 4.470 -0.000 0.000 0.270 29 S C 0.382 175.001 174.600 0.032 0.000 1.150 29 S CA -0.598 57.605 58.200 0.004 0.000 0.850 29 S CB 1.382 64.585 63.200 0.005 0.000 1.118 29 S HN 0.773 nan 8.310 nan 0.000 0.461 30 R N 0.583 121.117 120.500 0.057 0.000 2.097 30 R HA -0.030 4.310 4.340 -0.000 0.000 0.236 30 R C 1.850 178.201 176.300 0.085 0.000 1.135 30 R CA 2.450 58.594 56.100 0.073 0.000 0.934 30 R CB -0.916 29.440 30.300 0.094 0.000 0.846 30 R HN 0.712 nan 8.270 nan 0.000 0.431 31 F N 1.130 121.059 119.950 -0.035 0.000 2.134 31 F HA -0.105 4.422 4.527 0.000 0.000 0.299 31 F C 1.860 177.618 175.800 -0.069 0.000 1.097 31 F CA 1.678 59.652 58.000 -0.042 0.000 1.264 31 F CB -0.063 38.914 39.000 -0.038 0.000 1.001 31 F HN 0.005 nan 8.300 nan 0.000 0.479 32 K N -0.005 120.418 120.400 0.039 0.000 2.103 32 K HA -0.210 4.110 4.320 -0.000 0.000 0.207 32 K C 1.986 178.451 176.600 -0.225 0.000 1.048 32 K CA 1.796 58.033 56.287 -0.083 0.000 0.930 32 K CB -0.258 32.208 32.500 -0.058 0.000 0.716 32 K HN 0.393 nan 8.250 nan 0.000 0.444 33 E N 0.656 120.734 120.200 -0.203 0.000 2.031 33 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 33 E C 2.010 178.434 176.600 -0.293 0.000 0.994 33 E CA 0.969 57.191 56.400 -0.297 0.000 0.800 33 E CB 0.026 29.681 29.700 -0.074 0.000 0.752 33 E HN 0.247 nan 8.360 nan 0.000 0.447 34 E N 0.655 120.705 120.200 -0.250 0.000 2.114 34 E HA -0.225 4.125 4.350 -0.000 0.000 0.199 34 E C 2.188 178.600 176.600 -0.313 0.000 1.008 34 E CA 0.882 57.111 56.400 -0.285 0.000 0.810 34 E CB -0.227 29.216 29.700 -0.429 0.000 0.739 34 E HN 0.280 nan 8.360 nan 0.000 0.456 35 I N 0.978 121.323 120.570 -0.376 0.000 2.099 35 I HA -0.279 3.891 4.170 -0.000 0.000 0.239 35 I C 2.625 178.615 176.117 -0.212 0.000 1.066 35 I CA 1.235 62.365 61.300 -0.283 0.000 1.324 35 I CB -1.267 36.596 38.000 -0.229 0.000 1.037 35 I HN 0.114 nan 8.210 nan 0.000 0.401 36 L N -0.166 120.888 121.223 -0.282 0.000 2.141 36 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 36 L C 2.751 179.529 176.870 -0.153 0.000 1.094 36 L CA 0.895 55.572 54.840 -0.271 0.000 0.763 36 L CB -0.684 41.032 42.059 -0.573 0.000 0.908 36 L HN 0.242 nan 8.230 nan 0.000 0.437 37 R N 1.038 121.439 120.500 -0.164 0.000 2.083 37 R HA -0.180 4.160 4.340 -0.000 0.000 0.237 37 R C 2.206 178.510 176.300 0.007 0.000 1.137 37 R CA 1.761 57.856 56.100 -0.007 0.000 0.951 37 R CB -0.173 30.113 30.300 -0.023 0.000 0.851 37 R HN 0.335 nan 8.270 nan 0.000 0.434 38 I N 0.261 120.811 120.570 -0.034 0.000 2.716 38 I HA -0.158 4.012 4.170 -0.000 0.000 0.259 38 I C 1.731 177.877 176.117 0.048 0.000 1.172 38 I CA 0.133 61.433 61.300 0.000 0.000 1.478 38 I CB 0.035 38.019 38.000 -0.027 0.000 1.104 38 I HN 0.199 nan 8.210 nan 0.000 0.439 39 L N 0.738 121.977 121.223 0.027 0.000 2.622 39 L HA 0.025 4.365 4.340 -0.000 0.000 0.233 39 L C 1.935 178.895 176.870 0.151 0.000 1.156 39 L CA 1.157 56.053 54.840 0.095 0.000 0.866 39 L CB -0.529 41.534 42.059 0.006 0.000 0.980 39 L HN 0.150 nan 8.230 nan 0.000 0.448 40 A N -1.663 121.219 122.820 0.103 0.000 2.074 40 A HA 0.091 4.411 4.320 -0.000 0.000 0.200 40 A C 2.340 179.963 177.584 0.065 0.000 1.335 40 A CA 0.247 52.343 52.037 0.099 0.000 0.922 40 A CB -0.246 18.831 19.000 0.129 0.000 0.972 40 A HN 0.270 nan 8.150 nan 0.000 0.475 41 R N 0.178 120.716 120.500 0.062 0.000 2.083 41 R HA -0.139 4.201 4.340 -0.000 0.000 0.237 41 R C 1.542 177.859 176.300 0.029 0.000 1.137 41 R CA 1.774 57.898 56.100 0.041 0.000 0.951 41 R CB -0.065 30.257 30.300 0.037 0.000 0.851 41 R HN 0.367 nan 8.270 nan 0.000 0.434 42 E N -0.784 119.448 120.200 0.055 0.000 2.299 42 E HA 0.030 4.380 4.350 -0.000 0.000 0.193 42 E C 0.277 176.819 176.600 -0.097 0.000 0.998 42 E CA 0.922 57.339 56.400 0.029 0.000 0.851 42 E CB 0.538 30.322 29.700 0.140 0.000 0.795 42 E HN 0.577 nan 8.360 nan 0.000 0.492 43 G N 0.744 109.501 108.800 -0.072 0.000 2.963 43 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.262 43 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.262 43 G C -0.089 174.582 174.900 -0.381 0.000 1.043 43 G CA -0.228 44.768 45.100 -0.173 0.000 1.223 43 G HN 0.186 nan 8.290 nan 0.000 0.574 44 F N -0.096 119.854 119.950 -0.000 0.000 2.880 44 F HA 0.377 4.904 4.527 0.000 0.000 0.346 44 F C 1.291 177.070 175.800 -0.036 0.000 1.054 44 F CA 0.242 58.230 58.000 -0.020 0.000 1.151 44 F CB 0.605 39.589 39.000 -0.026 0.000 1.066 44 F HN 0.579 nan 8.300 nan 0.000 0.566 45 I N -2.734 117.921 120.570 0.142 0.000 2.689 45 I HA 0.426 4.596 4.170 -0.000 0.000 0.299 45 I C 0.629 176.806 176.117 0.100 0.000 1.059 45 I CA -0.749 60.615 61.300 0.106 0.000 1.055 45 I CB 2.310 40.383 38.000 0.121 0.000 1.243 45 I HN -0.131 nan 8.210 nan 0.000 0.425 46 K N 3.414 123.881 120.400 0.112 0.000 2.211 46 K HA 0.280 4.600 4.320 -0.000 0.000 0.203 46 K C 0.781 177.442 176.600 0.102 0.000 1.050 46 K CA 0.931 57.273 56.287 0.092 0.000 0.945 46 K CB -0.121 32.441 32.500 0.102 0.000 0.732 46 K HN 0.998 nan 8.250 nan 0.000 0.451 47 G N -0.262 108.664 108.800 0.210 0.000 2.339 47 G HA2 0.192 4.152 3.960 -0.000 0.000 0.275 47 G HA3 0.192 4.152 3.960 -0.000 0.000 0.275 47 G C -2.018 173.183 174.900 0.502 0.000 1.323 47 G CA -0.595 44.658 45.100 0.256 0.000 0.927 47 G HN 0.196 nan 8.290 nan 0.000 0.486 48 Y N -1.185 119.269 120.300 0.256 0.000 2.702 48 Y HA 0.769 5.319 4.550 -0.000 0.000 0.336 48 Y C -1.153 174.887 175.900 0.233 0.000 1.203 48 Y CA -0.388 57.887 58.100 0.291 0.000 1.072 48 Y CB 1.232 39.770 38.460 0.131 0.000 1.327 48 Y HN 1.268 nan 8.280 nan 0.000 0.456 49 E N 0.641 120.961 120.200 0.200 0.000 2.388 49 E HA 0.509 4.859 4.350 -0.000 0.000 0.282 49 E C -1.918 174.777 176.600 0.158 0.000 1.026 49 E CA -1.374 55.049 56.400 0.039 0.000 0.820 49 E CB 1.292 31.008 29.700 0.027 0.000 1.226 49 E HN 0.655 nan 8.360 nan 0.000 0.432 50 R N 0.997 121.572 120.500 0.124 0.000 2.489 50 R HA 0.419 4.759 4.340 -0.000 0.000 0.287 50 R C -0.080 176.285 176.300 0.108 0.000 1.053 50 R CA -0.067 56.110 56.100 0.129 0.000 1.036 50 R CB 0.514 30.876 30.300 0.103 0.000 0.966 50 R HN 0.426 nan 8.270 nan 0.000 0.432 51 V N 0.535 120.522 119.914 0.121 0.000 3.221 51 V HA 0.473 4.593 4.120 -0.000 0.000 0.305 51 V C -0.722 175.432 176.094 0.099 0.000 1.263 51 V CA -0.785 61.572 62.300 0.096 0.000 1.048 51 V CB 2.153 34.022 31.823 0.077 0.000 1.203 51 V HN 0.687 nan 8.190 nan 0.000 0.476 52 D N -0.773 119.663 120.400 0.060 0.000 2.649 52 D HA 0.600 5.240 4.640 -0.000 0.000 0.249 52 D C -1.281 175.011 176.300 -0.013 0.000 1.112 52 D CA -0.205 53.826 54.000 0.051 0.000 0.850 52 D CB 2.051 42.873 40.800 0.036 0.000 1.399 52 D HN 0.249 nan 8.370 nan 0.000 0.503 53 V N 4.069 123.973 119.914 -0.017 0.000 2.320 53 V HA 0.279 4.399 4.120 -0.000 0.000 0.257 53 V C -0.758 175.315 176.094 -0.035 0.000 0.996 53 V CA -0.754 61.467 62.300 -0.133 0.000 0.928 53 V CB 0.609 32.146 31.823 -0.478 0.000 1.169 53 V HN 0.756 nan 8.190 nan 0.000 0.475 54 D N 2.963 123.353 120.400 -0.016 0.000 2.848 54 D HA -0.157 4.483 4.640 -0.000 0.000 0.245 54 D C 1.299 177.618 176.300 0.030 0.000 1.122 54 D CA 1.524 55.527 54.000 0.005 0.000 0.769 54 D CB -1.061 39.738 40.800 -0.002 0.000 1.025 54 D HN 1.198 nan 8.370 nan 0.000 0.423 55 G N 0.235 109.057 108.800 0.037 0.000 2.179 55 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.257 55 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.257 55 G C 0.111 175.054 174.900 0.072 0.000 1.010 55 G CA 0.749 45.877 45.100 0.047 0.000 0.736 55 G HN 0.514 nan 8.290 nan 0.000 0.513 56 K N 0.716 121.184 120.400 0.113 0.000 2.521 56 K HA 0.405 4.725 4.320 -0.000 0.000 0.248 56 K C -2.850 173.910 176.600 0.267 0.000 0.978 56 K CA -2.091 54.308 56.287 0.186 0.000 0.947 56 K CB 2.307 34.978 32.500 0.285 0.000 1.165 56 K HN -0.060 nan 8.250 nan 0.000 0.445 57 P HA -0.066 nan 4.420 nan 0.000 0.259 57 P C -1.060 176.315 177.300 0.125 0.000 1.211 57 P CA 0.541 63.718 63.100 0.128 0.000 0.810 57 P CB 0.057 31.791 31.700 0.057 0.000 0.815 58 Y N 2.568 122.882 120.300 0.023 0.000 2.719 58 Y HA 0.617 5.167 4.550 -0.000 0.000 0.335 58 Y C 0.509 176.430 175.900 0.034 0.000 1.198 58 Y CA -0.747 57.364 58.100 0.019 0.000 1.274 58 Y CB 1.003 39.466 38.460 0.005 0.000 1.500 58 Y HN 0.040 nan 8.280 nan 0.000 0.616 59 L N 1.917 123.266 121.223 0.211 0.000 2.491 59 L HA 0.405 4.745 4.340 -0.000 0.000 0.267 59 L C -0.879 176.048 176.870 0.095 0.000 0.971 59 L CA -0.788 54.140 54.840 0.148 0.000 0.857 59 L CB 1.469 43.585 42.059 0.096 0.000 1.226 59 L HN 0.361 nan 8.230 nan 0.000 0.408 60 R N 2.743 123.269 120.500 0.043 0.000 2.248 60 R HA 0.289 4.629 4.340 -0.000 0.000 0.337 60 R C -0.758 175.371 176.300 -0.285 0.000 1.085 60 R CA -0.342 55.642 56.100 -0.194 0.000 0.934 60 R CB 1.057 31.155 30.300 -0.336 0.000 1.034 60 R HN 0.262 nan 8.270 nan 0.000 0.465 61 V N 6.540 126.328 119.914 -0.210 0.000 2.353 61 V HA 0.146 4.266 4.120 -0.000 0.000 0.264 61 V C -0.215 175.782 176.094 -0.161 0.000 1.049 61 V CA -0.615 61.632 62.300 -0.088 0.000 0.896 61 V CB 0.090 31.893 31.823 -0.034 0.000 1.025 61 V HN 0.479 nan 8.190 nan 0.000 0.475 62 Y N 5.064 125.415 120.300 0.086 0.000 2.436 62 Y HA 0.410 4.960 4.550 0.000 0.000 0.343 62 Y C 0.493 176.418 175.900 0.041 0.000 1.008 62 Y CA -0.424 57.718 58.100 0.070 0.000 1.241 62 Y CB 0.410 38.911 38.460 0.068 0.000 1.153 62 Y HN 0.442 nan 8.280 nan 0.000 0.521 63 L N 4.450 125.754 121.223 0.135 0.000 2.395 63 L HA 0.343 4.683 4.340 -0.000 0.000 0.269 63 L C 0.158 176.967 176.870 -0.103 0.000 1.133 63 L CA -0.503 54.313 54.840 -0.040 0.000 0.812 63 L CB 0.993 42.983 42.059 -0.116 0.000 1.125 63 L HN 0.562 nan 8.230 nan 0.000 0.452 64 K N 1.829 122.060 120.400 -0.283 0.000 2.207 64 K HA 0.505 4.825 4.320 -0.000 0.000 0.255 64 K C -1.581 174.763 176.600 -0.425 0.000 0.941 64 K CA -0.465 55.710 56.287 -0.186 0.000 0.825 64 K CB 1.433 33.900 32.500 -0.054 0.000 1.119 64 K HN 0.333 nan 8.250 nan 0.000 0.430 65 Y N -0.290 120.077 120.300 0.113 0.000 2.857 65 Y HA 0.526 5.076 4.550 -0.000 0.000 0.318 65 Y C 0.711 176.667 175.900 0.094 0.000 1.313 65 Y CA -0.841 57.338 58.100 0.131 0.000 1.117 65 Y CB 1.582 40.139 38.460 0.162 0.000 1.344 65 Y HN 0.712 nan 8.280 nan 0.000 0.525 66 G N -0.041 108.933 108.800 0.289 0.000 2.705 66 G HA2 0.619 4.579 3.960 -0.000 0.000 0.299 66 G HA3 0.619 4.579 3.960 -0.000 0.000 0.299 66 G C -2.733 172.227 174.900 0.101 0.000 1.315 66 G CA -1.662 43.535 45.100 0.161 0.000 1.045 66 G HN 0.333 nan 8.290 nan 0.000 0.517 67 P HA 0.209 nan 4.420 nan 0.000 0.274 67 P C -0.327 176.973 177.300 0.001 0.000 1.237 67 P CA -0.512 62.605 63.100 0.029 0.000 0.793 67 P CB 1.222 32.940 31.700 0.029 0.000 0.977 68 R N 1.486 121.973 120.500 -0.022 0.000 2.590 68 R HA 0.111 4.451 4.340 -0.000 0.000 0.274 68 R C 0.164 176.446 176.300 -0.030 0.000 1.061 68 R CA -0.186 55.885 56.100 -0.049 0.000 1.081 68 R CB 0.360 30.629 30.300 -0.052 0.000 0.984 68 R HN 0.392 nan 8.270 nan 0.000 0.448 69 R N 2.615 123.091 120.500 -0.040 0.000 2.474 69 R HA 0.206 4.546 4.340 -0.000 0.000 0.295 69 R C -0.202 176.086 176.300 -0.020 0.000 0.980 69 R CA -0.647 55.441 56.100 -0.020 0.000 0.934 69 R CB 1.664 31.956 30.300 -0.014 0.000 1.101 69 R HN 0.673 nan 8.270 nan 0.000 0.469 70 Q N 0.322 120.116 119.800 -0.009 0.000 2.318 70 Q HA 0.470 4.810 4.340 -0.000 0.000 0.222 70 Q C 0.510 176.507 176.000 -0.006 0.000 1.003 70 Q CA -0.164 55.634 55.803 -0.008 0.000 0.936 70 Q CB 0.923 29.659 28.738 -0.003 0.000 1.204 70 Q HN 0.809 nan 8.270 nan 0.000 0.524 71 G N 0.671 109.468 108.800 -0.005 0.000 2.796 71 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.571 71 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.571 71 G C -2.557 172.340 174.900 -0.005 0.000 1.370 71 G CA -1.185 43.913 45.100 -0.003 0.000 0.856 71 G HN 0.474 nan 8.290 nan 0.000 0.538 72 P HA 0.332 nan 4.420 nan 0.000 0.258 72 P C 0.083 177.380 177.300 -0.005 0.000 1.172 72 P CA 1.495 64.593 63.100 -0.003 0.000 0.762 72 P CB 0.336 32.037 31.700 0.001 0.000 0.764 73 D N 3.236 123.630 120.400 -0.009 0.000 3.729 73 D HA -0.100 4.540 4.640 -0.000 0.000 0.242 73 D C -1.960 174.326 176.300 -0.023 0.000 1.091 73 D CA -0.182 53.810 54.000 -0.013 0.000 1.096 73 D CB -0.376 40.423 40.800 -0.002 0.000 0.901 73 D HN 0.269 nan 8.370 nan 0.000 0.416 74 P HA -0.021 nan 4.420 nan 0.000 0.252 74 P C -0.304 176.940 177.300 -0.093 0.000 1.635 74 P CA 0.024 63.090 63.100 -0.056 0.000 1.206 74 P CB -0.078 31.585 31.700 -0.061 0.000 1.911 75 R N 3.846 124.304 120.500 -0.071 0.000 2.210 75 R HA 0.284 4.624 4.340 -0.000 0.000 0.338 75 R C -2.030 174.193 176.300 -0.128 0.000 1.062 75 R CA -2.347 53.694 56.100 -0.098 0.000 0.902 75 R CB -0.340 29.962 30.300 0.003 0.000 1.050 75 R HN 0.355 nan 8.270 nan 0.000 0.461 76 P HA -0.040 nan 4.420 nan 0.000 0.265 76 P C 0.066 177.360 177.300 -0.010 0.000 1.193 76 P CA -0.092 62.864 63.100 -0.239 0.000 0.765 76 P CB 0.651 32.032 31.700 -0.532 0.000 0.823 77 E N 2.630 122.878 120.200 0.080 0.000 2.436 77 E HA -0.055 4.295 4.350 -0.000 0.000 0.262 77 E C -0.228 176.531 176.600 0.266 0.000 1.063 77 E CA 0.424 56.916 56.400 0.153 0.000 0.944 77 E CB 0.233 30.020 29.700 0.145 0.000 0.950 77 E HN 0.219 nan 8.360 nan 0.000 0.444 78 Q N 3.338 123.245 119.800 0.178 0.000 2.331 78 Q HA 0.160 4.499 4.340 -0.000 0.000 0.257 78 Q C 0.553 176.681 176.000 0.213 0.000 0.957 78 Q CA -0.294 55.614 55.803 0.174 0.000 0.923 78 Q CB 1.753 30.470 28.738 -0.035 0.000 1.212 78 Q HN 0.541 nan 8.270 nan 0.000 0.443 79 V N 3.057 123.089 119.914 0.197 0.000 2.295 79 V HA -0.195 3.925 4.120 -0.000 0.000 0.246 79 V C 0.971 177.293 176.094 0.379 0.000 1.049 79 V CA 1.423 63.857 62.300 0.224 0.000 1.024 79 V CB 0.002 31.884 31.823 0.097 0.000 0.648 79 V HN 0.586 nan 8.190 nan 0.000 0.447 80 I N -0.186 120.518 120.570 0.224 0.000 2.206 80 I HA 0.202 4.372 4.170 -0.000 0.000 0.292 80 I C 1.236 177.361 176.117 0.013 0.000 1.156 80 I CA 0.071 61.432 61.300 0.103 0.000 1.356 80 I CB -0.125 37.827 38.000 -0.080 0.000 1.494 80 I HN 0.121 nan 8.210 nan 0.000 0.601 81 H N 1.959 120.998 119.070 -0.051 0.000 2.357 81 H HA -0.173 4.383 4.556 -0.000 0.000 0.296 81 H C 0.427 175.577 175.328 -0.296 0.000 1.108 81 H CA 2.026 57.992 56.048 -0.136 0.000 1.273 81 H CB -0.104 29.595 29.762 -0.105 0.000 1.367 81 H HN 0.680 nan 8.280 nan 0.000 0.498 82 H N -1.947 116.809 119.070 -0.523 0.000 3.151 82 H HA 0.370 4.926 4.556 -0.000 0.000 0.333 82 H C -1.765 173.192 175.328 -0.618 0.000 1.093 82 H CA -0.729 54.916 56.048 -0.673 0.000 1.342 82 H CB 0.668 29.782 29.762 -1.081 0.000 1.983 82 H HN 0.148 nan 8.280 nan 0.000 0.503 83 I N 5.547 125.508 120.570 -1.015 0.000 2.534 83 I HA 0.503 4.673 4.170 -0.000 0.000 0.286 83 I C -1.805 173.920 176.117 -0.652 0.000 1.094 83 I CA -0.536 60.309 61.300 -0.758 0.000 1.055 83 I CB 0.867 38.591 38.000 -0.460 0.000 1.225 83 I HN 0.744 nan 8.210 nan 0.000 0.435 84 R N 6.910 127.105 120.500 -0.509 0.000 2.621 84 R HA 0.493 4.833 4.340 -0.000 0.000 0.284 84 R C -1.111 175.136 176.300 -0.087 0.000 0.998 84 R CA -0.825 55.141 56.100 -0.223 0.000 0.895 84 R CB 2.278 32.541 30.300 -0.061 0.000 1.195 84 R HN 0.777 nan 8.270 nan 0.000 0.450 85 R N 3.618 124.084 120.500 -0.057 0.000 2.539 85 R HA 0.174 4.514 4.340 -0.000 0.000 0.275 85 R C 0.459 176.754 176.300 -0.008 0.000 1.077 85 R CA -0.185 55.897 56.100 -0.030 0.000 1.097 85 R CB 0.605 30.886 30.300 -0.032 0.000 1.018 85 R HN 0.562 nan 8.270 nan 0.000 0.483 86 I N 0.612 121.178 120.570 -0.007 0.000 3.570 86 I HA 0.011 4.181 4.170 -0.000 0.000 0.270 86 I C 0.769 176.865 176.117 -0.036 0.000 1.162 86 I CA 0.505 61.800 61.300 -0.007 0.000 1.413 86 I CB -0.846 37.157 38.000 0.005 0.000 1.437 86 I HN 0.495 nan 8.210 nan 0.000 0.457 87 S N 3.543 119.212 115.700 -0.053 0.000 2.700 87 S HA 0.157 4.627 4.470 -0.000 0.000 0.321 87 S C 0.172 174.716 174.600 -0.094 0.000 1.161 87 S CA -0.261 57.878 58.200 -0.102 0.000 1.078 87 S CB -0.654 62.464 63.200 -0.137 0.000 1.302 87 S HN 0.094 nan 8.310 nan 0.000 0.540 88 K N 4.928 125.278 120.400 -0.084 0.000 2.118 88 K HA 0.308 4.628 4.320 -0.000 0.000 0.264 88 K C -1.514 175.037 176.600 -0.082 0.000 1.000 88 K CA -2.252 53.993 56.287 -0.070 0.000 0.929 88 K CB 0.605 33.075 32.500 -0.050 0.000 1.021 88 K HN 0.283 nan 8.250 nan 0.000 0.463 89 P HA -0.183 nan 4.420 nan 0.000 0.223 89 P C 0.920 178.188 177.300 -0.053 0.000 1.144 89 P CA 1.226 64.286 63.100 -0.066 0.000 0.783 89 P CB 0.195 31.861 31.700 -0.056 0.000 0.771 90 G N -0.066 108.705 108.800 -0.048 0.000 2.417 90 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.212 90 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.212 90 G C 0.978 175.853 174.900 -0.043 0.000 1.187 90 G CA -0.076 45.001 45.100 -0.038 0.000 0.804 90 G HN 0.241 nan 8.290 nan 0.000 0.534 91 R N 0.922 121.388 120.500 -0.058 0.000 2.312 91 R HA 0.245 4.585 4.340 -0.000 0.000 0.310 91 R C -0.513 175.710 176.300 -0.128 0.000 1.064 91 R CA -0.763 55.294 56.100 -0.071 0.000 0.983 91 R CB 0.383 30.651 30.300 -0.054 0.000 1.139 91 R HN -0.028 nan 8.270 nan 0.000 0.536 92 R N 2.997 123.394 120.500 -0.172 0.000 2.399 92 R HA 0.098 4.438 4.340 -0.000 0.000 0.324 92 R C -0.391 175.596 176.300 -0.522 0.000 1.030 92 R CA -0.192 55.688 56.100 -0.366 0.000 0.984 92 R CB 0.574 30.651 30.300 -0.370 0.000 0.961 92 R HN 0.260 nan 8.270 nan 0.000 0.433 93 V N 6.181 125.815 119.914 -0.467 0.000 2.320 93 V HA 0.162 4.282 4.120 -0.000 0.000 0.265 93 V C -0.479 175.399 176.094 -0.360 0.000 1.048 93 V CA -0.541 61.570 62.300 -0.316 0.000 0.865 93 V CB -0.227 31.507 31.823 -0.148 0.000 1.043 93 V HN 0.454 nan 8.190 nan 0.000 0.474 94 Y N 4.097 124.400 120.300 0.005 0.000 2.335 94 Y HA 0.615 5.165 4.550 -0.000 0.000 0.339 94 Y C 0.286 176.191 175.900 0.009 0.000 0.987 94 Y CA -0.993 57.112 58.100 0.007 0.000 1.140 94 Y CB 1.741 40.203 38.460 0.004 0.000 1.173 94 Y HN 0.508 nan 8.280 nan 0.000 0.486 95 V N 0.205 120.212 119.914 0.154 0.000 2.815 95 V HA 1.034 5.154 4.120 -0.000 0.000 0.314 95 V C 0.250 176.391 176.094 0.078 0.000 1.064 95 V CA -0.869 61.485 62.300 0.090 0.000 0.952 95 V CB 1.518 33.376 31.823 0.057 0.000 1.020 95 V HN 0.838 nan 8.190 nan 0.000 0.439 96 G N 0.328 109.160 108.800 0.053 0.000 2.502 96 G HA2 0.447 4.407 3.960 -0.000 0.000 0.305 96 G HA3 0.447 4.407 3.960 -0.000 0.000 0.305 96 G C 0.672 175.590 174.900 0.031 0.000 1.190 96 G CA 0.006 45.129 45.100 0.038 0.000 0.933 96 G HN 1.268 nan 8.290 nan 0.000 0.503 97 V N 0.086 120.014 119.914 0.024 0.000 2.255 97 V HA -0.052 4.068 4.120 -0.000 0.000 0.247 97 V C 1.891 177.996 176.094 0.017 0.000 1.051 97 V CA 1.869 64.182 62.300 0.021 0.000 1.018 97 V CB -0.411 31.422 31.823 0.016 0.000 0.641 97 V HN 0.617 nan 8.190 nan 0.000 0.445 98 K N 0.208 120.616 120.400 0.014 0.000 3.226 98 K HA 0.187 4.507 4.320 -0.000 0.000 0.268 98 K C 0.496 177.103 176.600 0.011 0.000 1.217 98 K CA 0.196 56.489 56.287 0.011 0.000 1.242 98 K CB -0.078 32.427 32.500 0.008 0.000 1.389 98 K HN 0.654 nan 8.250 nan 0.000 0.406 99 E N -0.175 120.034 120.200 0.015 0.000 2.617 99 E HA 0.122 4.472 4.350 -0.000 0.000 0.208 99 E C -0.107 176.502 176.600 0.015 0.000 0.888 99 E CA -0.153 56.256 56.400 0.015 0.000 1.485 99 E CB 0.565 30.279 29.700 0.022 0.000 1.482 99 E HN 0.206 nan 8.360 nan 0.000 0.813 100 I N 4.764 125.345 120.570 0.018 0.000 2.821 100 I HA -0.031 4.139 4.170 -0.000 0.000 0.294 100 I C -2.080 174.042 176.117 0.010 0.000 1.210 100 I CA -1.123 60.188 61.300 0.018 0.000 1.430 100 I CB -0.314 37.698 38.000 0.021 0.000 1.356 100 I HN -0.164 nan 8.210 nan 0.000 0.563 101 P HA 0.199 nan 4.420 nan 0.000 0.272 101 P C -0.998 176.296 177.300 -0.010 0.000 1.240 101 P CA -0.407 62.690 63.100 -0.004 0.000 0.791 101 P CB 0.526 32.225 31.700 -0.002 0.000 0.978 102 R N 0.752 121.235 120.500 -0.028 0.000 2.332 102 R HA 0.325 4.665 4.340 -0.000 0.000 0.306 102 R C -0.927 175.329 176.300 -0.073 0.000 1.117 102 R CA -0.589 55.489 56.100 -0.037 0.000 1.108 102 R CB 0.075 30.354 30.300 -0.036 0.000 1.126 102 R HN 0.157 nan 8.270 nan 0.000 0.548 103 V N 3.647 123.521 119.914 -0.067 0.000 2.452 103 V HA -0.071 4.049 4.120 -0.000 0.000 0.286 103 V C 1.262 177.219 176.094 -0.229 0.000 0.995 103 V CA 0.200 62.416 62.300 -0.141 0.000 1.116 103 V CB -0.293 31.506 31.823 -0.040 0.000 0.954 103 V HN 0.839 nan 8.190 nan 0.000 0.473 104 R N 4.500 124.769 120.500 -0.385 0.000 3.158 104 R HA -0.208 4.132 4.340 -0.000 0.000 0.244 104 R C 0.513 176.697 176.300 -0.193 0.000 0.900 104 R CA 0.353 56.219 56.100 -0.390 0.000 0.618 104 R CB -0.886 29.051 30.300 -0.606 0.000 1.061 104 R HN 0.769 nan 8.270 nan 0.000 0.471 105 R N -1.390 119.027 120.500 -0.138 0.000 3.322 105 R HA -0.239 4.100 4.340 -0.000 0.000 0.253 105 R C 1.149 177.417 176.300 -0.053 0.000 0.987 105 R CA 1.550 57.602 56.100 -0.081 0.000 0.666 105 R CB -2.187 28.070 30.300 -0.072 0.000 1.072 105 R HN 1.093 nan 8.270 nan 0.000 0.447 106 G N -0.910 107.865 108.800 -0.043 0.000 2.383 106 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.229 106 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.229 106 G C 1.039 175.946 174.900 0.013 0.000 1.089 106 G CA 0.216 45.310 45.100 -0.010 0.000 0.640 106 G HN 0.336 nan 8.290 nan 0.000 0.510 107 L N 1.460 122.684 121.223 0.001 0.000 2.263 107 L HA 0.160 4.500 4.340 -0.000 0.000 0.216 107 L C 2.014 178.962 176.870 0.129 0.000 1.111 107 L CA 1.308 56.175 54.840 0.044 0.000 0.773 107 L CB -0.722 41.350 42.059 0.022 0.000 0.906 107 L HN 0.571 nan 8.230 nan 0.000 0.439 108 G N -0.977 107.882 108.800 0.099 0.000 2.820 108 G HA2 0.610 4.570 3.960 -0.000 0.000 0.291 108 G HA3 0.610 4.570 3.960 -0.000 0.000 0.291 108 G C -1.262 173.734 174.900 0.159 0.000 1.323 108 G CA -0.424 44.797 45.100 0.202 0.000 1.055 108 G HN -0.029 nan 8.290 nan 0.000 0.520 109 I N -1.127 119.550 120.570 0.179 0.000 2.769 109 I HA 0.673 4.843 4.170 -0.000 0.000 0.298 109 I C -0.859 175.310 176.117 0.086 0.000 1.128 109 I CA -1.367 60.008 61.300 0.126 0.000 1.031 109 I CB 2.246 40.345 38.000 0.165 0.000 1.235 109 I HN 0.622 nan 8.210 nan 0.000 0.423 110 A N 8.445 131.300 122.820 0.058 0.000 2.511 110 A HA 0.545 4.865 4.320 -0.000 0.000 0.340 110 A C -0.390 177.212 177.584 0.030 0.000 1.396 110 A CA -0.542 51.521 52.037 0.043 0.000 0.887 110 A CB -0.195 18.828 19.000 0.037 0.000 1.145 110 A HN 0.629 nan 8.150 nan 0.000 0.497 111 I N 3.650 124.229 120.570 0.014 0.000 2.578 111 I HA 0.186 4.356 4.170 -0.000 0.000 0.286 111 I C -0.128 176.000 176.117 0.018 0.000 1.126 111 I CA 0.341 61.639 61.300 -0.003 0.000 1.380 111 I CB -0.175 37.803 38.000 -0.037 0.000 1.408 111 I HN 0.634 nan 8.210 nan 0.000 0.532 112 L N 3.538 124.778 121.223 0.028 0.000 2.376 112 L HA 0.644 4.984 4.340 -0.000 0.000 0.258 112 L C -0.212 176.709 176.870 0.084 0.000 1.013 112 L CA -0.648 54.231 54.840 0.065 0.000 0.822 112 L CB 1.993 44.088 42.059 0.060 0.000 1.388 112 L HN 0.306 nan 8.230 nan 0.000 0.413 113 S N 0.889 116.682 115.700 0.155 0.000 2.464 113 S HA 0.487 4.957 4.470 -0.000 0.000 0.313 113 S C 0.347 175.030 174.600 0.138 0.000 1.078 113 S CA 0.060 58.375 58.200 0.192 0.000 1.096 113 S CB -0.691 62.721 63.200 0.354 0.000 1.032 113 S HN 1.089 nan 8.310 nan 0.000 0.498 114 T N 2.093 116.703 114.554 0.093 0.000 2.701 114 T HA 0.176 4.526 4.350 -0.000 0.000 0.303 114 T C 1.443 176.185 174.700 0.070 0.000 1.030 114 T CA 0.002 62.145 62.100 0.072 0.000 1.010 114 T CB 0.540 69.436 68.868 0.048 0.000 1.007 114 T HN 0.714 nan 8.240 nan 0.000 0.532 115 S N -0.845 114.885 115.700 0.050 0.000 2.603 115 S HA 0.158 4.628 4.470 -0.000 0.000 0.220 115 S C 1.115 175.734 174.600 0.032 0.000 0.967 115 S CA -0.168 58.054 58.200 0.037 0.000 0.920 115 S CB -0.205 63.006 63.200 0.018 0.000 0.773 115 S HN 0.646 nan 8.310 nan 0.000 0.529 116 K N 0.612 121.032 120.400 0.034 0.000 2.564 116 K HA 0.396 4.716 4.320 -0.000 0.000 0.201 116 K C 0.553 177.171 176.600 0.030 0.000 1.086 116 K CA 0.437 56.740 56.287 0.028 0.000 1.062 116 K CB 0.775 33.287 32.500 0.021 0.000 0.849 116 K HN 0.511 nan 8.250 nan 0.000 0.529 117 G N -0.237 108.587 108.800 0.040 0.000 2.288 117 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.227 117 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.227 117 G C -1.772 173.148 174.900 0.033 0.000 1.339 117 G CA -0.420 44.700 45.100 0.034 0.000 1.057 117 G HN -0.099 nan 8.290 nan 0.000 0.470 118 V N 1.059 120.974 119.914 0.001 0.000 2.577 118 V HA 0.778 4.898 4.120 -0.000 0.000 0.303 118 V C 0.000 176.083 176.094 -0.019 0.000 1.042 118 V CA -0.459 61.828 62.300 -0.022 0.000 0.872 118 V CB 1.213 32.969 31.823 -0.112 0.000 0.998 118 V HN 0.748 nan 8.190 nan 0.000 0.423 119 L N 2.697 123.919 121.223 -0.003 0.000 2.303 119 L HA 0.722 5.062 4.340 -0.000 0.000 0.256 119 L C 0.633 177.508 176.870 0.009 0.000 1.034 119 L CA -0.701 54.142 54.840 0.005 0.000 0.832 119 L CB 2.806 44.874 42.059 0.015 0.000 1.403 119 L HN 0.785 nan 8.230 nan 0.000 0.419 120 T N -3.861 110.703 114.554 0.017 0.000 2.770 120 T HA 0.060 4.410 4.350 -0.000 0.000 0.281 120 T C 0.845 175.563 174.700 0.029 0.000 0.981 120 T CA -0.112 62.005 62.100 0.028 0.000 0.955 120 T CB 0.672 69.563 68.868 0.040 0.000 1.060 120 T HN 0.746 nan 8.240 nan 0.000 0.531 121 D N 0.556 120.978 120.400 0.035 0.000 2.190 121 D HA -0.200 4.440 4.640 -0.000 0.000 0.200 121 D C 1.820 178.135 176.300 0.024 0.000 0.992 121 D CA 1.360 55.378 54.000 0.030 0.000 0.854 121 D CB -0.235 40.583 40.800 0.031 0.000 0.936 121 D HN 0.694 nan 8.370 nan 0.000 0.462 122 R N 0.205 120.720 120.500 0.025 0.000 2.105 122 R HA 0.145 4.485 4.340 -0.000 0.000 0.214 122 R C 2.494 178.805 176.300 0.018 0.000 1.091 122 R CA 0.509 56.621 56.100 0.020 0.000 1.007 122 R CB -0.107 30.205 30.300 0.020 0.000 0.912 122 R HN 0.208 nan 8.270 nan 0.000 0.450 123 E N 1.350 121.562 120.200 0.020 0.000 2.085 123 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 123 E C 2.048 178.658 176.600 0.017 0.000 0.994 123 E CA 1.394 57.805 56.400 0.017 0.000 0.801 123 E CB -0.127 29.583 29.700 0.017 0.000 0.743 123 E HN 0.354 nan 8.360 nan 0.000 0.453 124 A N 1.342 124.174 122.820 0.020 0.000 1.933 124 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 124 A C 2.089 179.684 177.584 0.019 0.000 1.175 124 A CA 1.340 53.390 52.037 0.022 0.000 0.628 124 A CB -0.388 18.629 19.000 0.027 0.000 0.814 124 A HN 0.068 nan 8.150 nan 0.000 0.444 125 R N -0.196 120.314 120.500 0.017 0.000 2.073 125 R HA -0.115 4.225 4.340 -0.000 0.000 0.229 125 R C 2.297 178.604 176.300 0.012 0.000 1.120 125 R CA 1.687 57.796 56.100 0.014 0.000 0.967 125 R CB -0.250 30.057 30.300 0.012 0.000 0.862 125 R HN 0.564 nan 8.270 nan 0.000 0.436 126 K N 0.329 120.736 120.400 0.012 0.000 2.009 126 K HA -0.130 4.190 4.320 -0.000 0.000 0.210 126 K C 1.900 178.506 176.600 0.010 0.000 1.049 126 K CA 1.205 57.498 56.287 0.010 0.000 0.929 126 K CB -0.031 32.475 32.500 0.010 0.000 0.714 126 K HN 0.149 nan 8.250 nan 0.000 0.440 127 L N 0.468 121.698 121.223 0.011 0.000 2.362 127 L HA -0.029 4.311 4.340 -0.000 0.000 0.219 127 L C 1.051 177.927 176.870 0.011 0.000 1.134 127 L CA 1.794 56.641 54.840 0.011 0.000 0.807 127 L CB -1.390 40.677 42.059 0.013 0.000 0.927 127 L HN 0.690 nan 8.230 nan 0.000 0.447 128 G N 0.746 109.554 108.800 0.012 0.000 2.368 128 G HA2 -0.142 3.817 3.960 -0.000 0.000 0.290 128 G HA3 -0.142 3.817 3.960 -0.000 0.000 0.290 128 G C -0.020 174.887 174.900 0.013 0.000 1.098 128 G CA 0.348 45.454 45.100 0.011 0.000 1.073 128 G HN 0.389 nan 8.290 nan 0.000 0.511 129 V N -2.682 117.242 119.914 0.017 0.000 3.206 129 V HA 1.062 5.182 4.120 -0.000 0.000 0.305 129 V C 0.534 176.644 176.094 0.026 0.000 1.257 129 V CA -0.290 62.022 62.300 0.020 0.000 1.057 129 V CB 1.650 33.485 31.823 0.021 0.000 1.075 129 V HN 1.587 nan 8.190 nan 0.000 0.443 130 G N -1.474 107.345 108.800 0.032 0.000 2.685 130 G HA2 0.981 4.941 3.960 -0.000 0.000 0.298 130 G HA3 0.981 4.941 3.960 -0.000 0.000 0.298 130 G C -0.322 174.615 174.900 0.062 0.000 1.277 130 G CA -0.423 44.704 45.100 0.045 0.000 0.986 130 G HN 1.815 nan 8.290 nan 0.000 0.487 131 G N -1.407 107.447 108.800 0.090 0.000 2.428 131 G HA2 0.441 4.401 3.960 -0.000 0.000 0.304 131 G HA3 0.441 4.401 3.960 -0.000 0.000 0.304 131 G C -1.366 173.637 174.900 0.172 0.000 1.303 131 G CA -0.657 44.522 45.100 0.131 0.000 0.825 131 G HN 0.696 nan 8.290 nan 0.000 0.484 132 E N 0.087 120.409 120.200 0.203 0.000 2.265 132 E HA 0.211 4.561 4.350 -0.000 0.000 0.272 132 E C 0.011 176.649 176.600 0.064 0.000 1.067 132 E CA -0.452 56.019 56.400 0.119 0.000 0.900 132 E CB 0.629 30.384 29.700 0.091 0.000 1.017 132 E HN 0.416 nan 8.360 nan 0.000 0.431 133 L N 7.546 128.778 121.223 0.016 0.000 2.505 133 L HA -0.025 4.315 4.340 -0.000 0.000 0.279 133 L C 0.923 177.804 176.870 0.018 0.000 1.211 133 L CA -0.569 54.284 54.840 0.021 0.000 1.059 133 L CB 0.068 42.131 42.059 0.008 0.000 1.340 133 L HN 0.823 nan 8.230 nan 0.000 0.447 134 I N 3.089 123.695 120.570 0.059 0.000 2.099 134 I HA -0.208 3.962 4.170 -0.000 0.000 0.239 134 I C 1.110 177.246 176.117 0.033 0.000 1.066 134 I CA 1.138 62.485 61.300 0.078 0.000 1.324 134 I CB -1.098 36.998 38.000 0.161 0.000 1.037 134 I HN 0.773 nan 8.210 nan 0.000 0.401 135 C N -0.879 118.434 119.300 0.021 0.000 3.216 135 C HA 0.629 5.089 4.460 -0.000 0.000 0.346 135 C C -1.089 173.906 174.990 0.008 0.000 1.384 135 C CA -1.111 57.907 59.018 -0.000 0.000 1.208 135 C CB 1.276 28.995 27.740 -0.035 0.000 1.483 135 C HN 0.475 nan 8.230 nan 0.000 0.453 136 E N 0.521 120.735 120.200 0.022 0.000 2.263 136 E HA 0.867 5.217 4.350 -0.000 0.000 0.264 136 E C -1.154 175.463 176.600 0.029 0.000 0.923 136 E CA -0.874 55.573 56.400 0.078 0.000 0.802 136 E CB 1.608 31.417 29.700 0.182 0.000 1.228 136 E HN 0.925 nan 8.360 nan 0.000 0.417 137 V N 2.123 122.080 119.914 0.070 0.000 2.733 137 V HA 0.721 4.841 4.120 -0.000 0.000 0.306 137 V C -1.103 175.039 176.094 0.079 0.000 1.084 137 V CA -0.595 61.602 62.300 -0.171 0.000 0.905 137 V CB 1.041 32.550 31.823 -0.524 0.000 1.010 137 V HN 0.830 nan 8.190 nan 0.000 0.424 138 W N 0.000 121.198 121.300 -0.171 0.000 2.388 138 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 138 W CA 0.000 57.381 57.345 0.060 0.000 1.226 138 W CB 0.000 29.511 29.460 0.085 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535