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 1ra9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MISLIAALAV DRVIGMENAM PWNLPADLAW FKRNTLDKPV IMGRHTWESI DATA SEQUENCE GRPLPGRKNI ILSSQPGTDD RVTWVKSVDE AIAACGDVPE IMVIGGGRVY DATA SEQUENCE EQFLPKAQKL YLTHIDAEVE GDTHFPDYEP DDWESVFSEF HDADAQNSHS DATA SEQUENCE YCFEILERR 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 0.000 176.348 176.300 0.080 0.000 1.140 1 M CA 0.000 55.339 55.300 0.065 0.000 0.988 1 M CB 0.000 32.640 32.600 0.067 0.000 1.302 2 I N 2.521 123.160 120.570 0.114 0.000 2.359 2 I HA 0.546 4.716 4.170 0.000 0.000 0.294 2 I C -0.311 175.906 176.117 0.166 0.000 0.987 2 I CA -0.553 60.828 61.300 0.135 0.000 1.225 2 I CB 2.106 40.227 38.000 0.203 0.000 1.366 2 I HN 0.723 nan 8.210 nan 0.000 0.466 3 S N 6.494 122.284 115.700 0.150 0.000 2.542 3 S HA 0.671 5.141 4.470 0.000 0.000 0.293 3 S C -0.555 174.163 174.600 0.196 0.000 1.089 3 S CA -0.713 57.616 58.200 0.215 0.000 0.961 3 S CB 2.132 65.516 63.200 0.307 0.000 1.062 3 S HN 0.337 nan 8.310 nan 0.000 0.483 4 L N 2.641 124.012 121.223 0.246 0.000 2.325 4 L HA 0.665 5.005 4.340 0.000 0.000 0.278 4 L C -0.699 176.328 176.870 0.262 0.000 1.023 4 L CA -0.718 54.284 54.840 0.270 0.000 0.811 4 L CB 1.413 43.654 42.059 0.304 0.000 1.249 4 L HN 0.582 nan 8.230 nan 0.000 0.431 5 I N 2.309 123.038 120.570 0.265 0.000 2.466 5 I HA 0.802 4.972 4.170 0.000 0.000 0.289 5 I C -0.832 175.444 176.117 0.265 0.000 1.026 5 I CA -0.098 61.335 61.300 0.222 0.000 1.078 5 I CB 1.600 39.647 38.000 0.079 0.000 1.249 5 I HN 0.783 nan 8.210 nan 0.000 0.429 6 A N 5.412 128.288 122.820 0.095 0.000 2.612 6 A HA 0.901 5.221 4.320 0.000 0.000 0.293 6 A C -1.678 175.873 177.584 -0.055 0.000 1.075 6 A CA -0.442 51.606 52.037 0.019 0.000 0.680 6 A CB 1.595 20.359 19.000 -0.393 0.000 1.279 6 A HN 0.955 nan 8.150 nan 0.000 0.411 7 A N 1.329 124.154 122.820 0.007 0.000 2.304 7 A HA 0.725 5.045 4.320 0.000 0.000 0.314 7 A C -0.594 176.955 177.584 -0.059 0.000 1.187 7 A CA -0.423 51.580 52.037 -0.057 0.000 0.810 7 A CB 0.064 19.061 19.000 -0.004 0.000 1.183 7 A HN 1.501 nan 8.150 nan 0.000 0.487 8 L N 0.943 122.076 121.223 -0.151 0.000 2.362 8 L HA 0.962 5.302 4.340 0.000 0.000 0.271 8 L C 0.251 177.105 176.870 -0.026 0.000 1.002 8 L CA -0.904 53.912 54.840 -0.039 0.000 0.818 8 L CB 1.700 43.747 42.059 -0.020 0.000 1.298 8 L HN 0.631 nan 8.230 nan 0.000 0.420 9 A N 1.992 124.854 122.820 0.070 0.000 2.517 9 A HA 0.785 5.105 4.320 0.000 0.000 0.280 9 A C 0.255 177.901 177.584 0.103 0.000 1.353 9 A CA -0.153 51.919 52.037 0.058 0.000 0.907 9 A CB 0.810 19.909 19.000 0.165 0.000 1.495 9 A HN 0.887 nan 8.150 nan 0.000 0.506 10 V N -2.100 117.871 119.914 0.095 0.000 3.096 10 V HA 0.337 4.457 4.120 0.000 0.000 0.306 10 V C 0.024 176.198 176.094 0.133 0.000 1.088 10 V CA 0.661 63.019 62.300 0.098 0.000 1.129 10 V CB 0.291 32.156 31.823 0.071 0.000 1.014 10 V HN 0.918 nan 8.190 nan 0.000 0.486 11 D N 1.480 121.956 120.400 0.127 0.000 3.076 11 D HA -0.227 4.413 4.640 0.000 0.000 0.218 11 D C 0.889 177.346 176.300 0.262 0.000 1.156 11 D CA 1.250 55.346 54.000 0.159 0.000 0.921 11 D CB -1.008 39.889 40.800 0.163 0.000 1.113 11 D HN 1.049 nan 8.370 nan 0.000 0.418 12 R N -2.802 117.847 120.500 0.247 0.000 3.953 12 R HA -0.215 4.125 4.340 0.000 0.000 0.340 12 R C 0.079 176.578 176.300 0.331 0.000 1.195 12 R CA 0.868 57.157 56.100 0.314 0.000 0.929 12 R CB -2.135 28.393 30.300 0.380 0.000 1.402 12 R HN 0.220 nan 8.270 nan 0.000 0.540 13 V N 2.347 122.410 119.914 0.248 0.000 2.585 13 V HA 0.012 4.132 4.120 0.000 0.000 0.296 13 V C 1.865 178.037 176.094 0.130 0.000 1.035 13 V CA 1.187 63.531 62.300 0.073 0.000 1.084 13 V CB 0.850 32.708 31.823 0.058 0.000 0.953 13 V HN 0.370 nan 8.190 nan 0.000 0.483 14 I N 1.534 122.159 120.570 0.092 0.000 4.456 14 I HA 0.663 4.834 4.170 0.000 0.000 0.329 14 I C 0.715 176.904 176.117 0.121 0.000 1.313 14 I CA 0.216 61.627 61.300 0.184 0.000 1.205 14 I CB 0.833 39.006 38.000 0.289 0.000 1.179 14 I HN 0.624 nan 8.210 nan 0.000 0.419 15 G N 2.170 110.980 108.800 0.015 0.000 2.677 15 G HA2 0.711 4.671 3.960 0.000 0.000 0.291 15 G HA3 0.711 4.671 3.960 0.000 0.000 0.291 15 G C -1.148 173.702 174.900 -0.083 0.000 1.435 15 G CA -0.671 44.411 45.100 -0.030 0.000 0.826 15 G HN 0.282 nan 8.290 nan 0.000 0.491 16 M N -1.261 118.282 119.600 -0.094 0.000 3.008 16 M HA 0.601 5.082 4.480 0.000 0.000 0.271 16 M C 0.669 176.914 176.300 -0.092 0.000 1.265 16 M CA -0.830 54.414 55.300 -0.094 0.000 0.817 16 M CB 2.005 34.542 32.600 -0.105 0.000 1.638 16 M HN 0.553 nan 8.290 nan 0.000 0.479 17 E N 0.981 121.132 120.200 -0.080 0.000 2.051 17 E HA -0.083 4.267 4.350 0.000 0.000 0.192 17 E C -0.151 176.399 176.600 -0.084 0.000 0.991 17 E CA 1.712 58.066 56.400 -0.076 0.000 0.799 17 E CB 0.098 29.762 29.700 -0.060 0.000 0.748 17 E HN 0.722 nan 8.360 nan 0.000 0.449 18 N N -0.517 118.128 118.700 -0.092 0.000 2.447 18 N HA 0.384 5.124 4.740 0.000 0.000 0.271 18 N C -0.866 174.560 175.510 -0.141 0.000 1.226 18 N CA -0.343 52.646 53.050 -0.102 0.000 0.980 18 N CB 0.957 39.391 38.487 -0.088 0.000 1.206 18 N HN 0.168 nan 8.380 nan 0.000 0.558 19 A N 0.842 123.576 122.820 -0.145 0.000 2.531 19 A HA 0.091 4.412 4.320 0.000 0.000 0.236 19 A C 0.185 177.597 177.584 -0.286 0.000 1.062 19 A CA 0.002 51.923 52.037 -0.193 0.000 0.760 19 A CB -0.078 18.828 19.000 -0.155 0.000 0.995 19 A HN 0.481 nan 8.150 nan 0.000 0.501 20 M N 3.072 122.393 119.600 -0.465 0.000 2.245 20 M HA 0.172 4.652 4.480 0.000 0.000 0.344 20 M C -1.813 174.093 176.300 -0.657 0.000 1.170 20 M CA -2.058 52.768 55.300 -0.791 0.000 1.135 20 M CB 0.003 31.639 32.600 -1.608 0.000 1.574 20 M HN 0.418 nan 8.290 nan 0.000 0.452 21 P HA 0.256 nan 4.420 nan 0.000 0.219 21 P C -1.589 175.735 177.300 0.039 0.000 1.832 21 P CA -0.041 62.955 63.100 -0.174 0.000 1.014 21 P CB -0.686 30.983 31.700 -0.051 0.000 1.939 22 W N -0.262 121.063 121.300 0.042 0.000 3.066 22 W HA 0.564 5.223 4.660 -0.001 0.000 0.330 22 W C -2.124 174.426 176.519 0.051 0.000 1.253 22 W CA -1.376 56.028 57.345 0.099 0.000 1.187 22 W CB 0.235 29.681 29.460 -0.022 0.000 1.434 22 W HN -0.077 nan 8.180 nan 0.000 0.572 23 N N 1.427 120.405 118.700 0.465 0.000 2.549 23 N HA 0.543 5.283 4.740 0.000 0.000 0.281 23 N C -1.609 174.003 175.510 0.168 0.000 1.084 23 N CA -0.463 52.744 53.050 0.263 0.000 0.862 23 N CB 1.046 39.618 38.487 0.142 0.000 1.333 23 N HN 0.567 nan 8.380 nan 0.000 0.523 24 L N 4.993 126.291 121.223 0.125 0.000 2.637 24 L HA 0.426 4.766 4.340 0.000 0.000 0.241 24 L C -1.568 175.249 176.870 -0.088 0.000 1.398 24 L CA -1.441 53.342 54.840 -0.094 0.000 0.895 24 L CB 1.133 43.012 42.059 -0.299 0.000 1.183 24 L HN 0.417 nan 8.230 nan 0.000 0.497 25 P HA -0.197 nan 4.420 nan 0.000 0.219 25 P C 1.486 178.772 177.300 -0.024 0.000 1.146 25 P CA 1.146 64.237 63.100 -0.014 0.000 0.808 25 P CB 0.408 32.110 31.700 0.004 0.000 0.779 26 A N 0.188 122.946 122.820 -0.103 0.000 1.969 26 A HA -0.207 4.113 4.320 0.000 0.000 0.218 26 A C 2.163 179.795 177.584 0.081 0.000 1.169 26 A CA 2.027 54.040 52.037 -0.040 0.000 0.635 26 A CB -1.521 17.395 19.000 -0.139 0.000 0.810 26 A HN 0.186 nan 8.150 nan 0.000 0.445 27 D N -0.578 119.786 120.400 -0.061 0.000 2.183 27 D HA -0.085 4.556 4.640 0.000 0.000 0.203 27 D C 1.766 178.202 176.300 0.226 0.000 0.969 27 D CA 0.655 54.740 54.000 0.142 0.000 0.842 27 D CB -0.093 40.684 40.800 -0.040 0.000 0.957 27 D HN 0.305 nan 8.370 nan 0.000 0.484 28 L N 0.164 121.460 121.223 0.123 0.000 2.093 28 L HA -0.056 4.284 4.340 0.000 0.000 0.208 28 L C 2.444 179.419 176.870 0.176 0.000 1.085 28 L CA 1.326 56.251 54.840 0.142 0.000 0.755 28 L CB -0.903 41.200 42.059 0.073 0.000 0.904 28 L HN 0.150 nan 8.230 nan 0.000 0.435 29 A N -0.435 122.464 122.820 0.132 0.000 1.898 29 A HA -0.264 4.057 4.320 0.000 0.000 0.216 29 A C 2.182 179.815 177.584 0.081 0.000 1.181 29 A CA 1.340 53.432 52.037 0.091 0.000 0.620 29 A CB -0.949 18.096 19.000 0.075 0.000 0.819 29 A HN 0.675 nan 8.150 nan 0.000 0.442 30 W N -0.244 120.981 121.300 -0.125 0.000 2.355 30 W HA -0.230 4.432 4.660 0.003 0.000 0.309 30 W C 1.847 178.255 176.519 -0.186 0.000 1.206 30 W CA 1.763 58.931 57.345 -0.294 0.000 1.284 30 W CB -0.557 28.541 29.460 -0.604 0.000 1.145 30 W HN 0.391 nan 8.180 nan 0.000 0.502 31 F N 2.294 122.197 119.950 -0.077 0.000 2.095 31 F HA -0.231 4.296 4.527 0.001 0.000 0.298 31 F C 2.670 178.317 175.800 -0.254 0.000 1.104 31 F CA 3.037 60.924 58.000 -0.188 0.000 1.232 31 F CB -0.817 38.173 39.000 -0.018 0.000 0.987 31 F HN -0.179 nan 8.300 nan 0.000 0.475 32 K N 0.205 120.531 120.400 -0.124 0.000 2.032 32 K HA -0.265 4.056 4.320 0.000 0.000 0.209 32 K C 2.467 178.870 176.600 -0.327 0.000 1.048 32 K CA 1.778 57.943 56.287 -0.203 0.000 0.927 32 K CB -0.350 32.134 32.500 -0.026 0.000 0.712 32 K HN 0.233 nan 8.250 nan 0.000 0.441 33 R N 0.461 120.774 120.500 -0.311 0.000 2.083 33 R HA -0.094 4.246 4.340 0.000 0.000 0.237 33 R C 1.782 177.800 176.300 -0.471 0.000 1.137 33 R CA 1.985 57.884 56.100 -0.335 0.000 0.951 33 R CB -0.132 29.985 30.300 -0.304 0.000 0.851 33 R HN 0.326 nan 8.270 nan 0.000 0.434 34 N N -0.756 117.521 118.700 -0.705 0.000 2.457 34 N HA -0.080 4.660 4.740 0.000 0.000 0.180 34 N C 1.027 176.093 175.510 -0.741 0.000 1.050 34 N CA 1.627 54.174 53.050 -0.840 0.000 0.906 34 N CB 0.405 38.115 38.487 -1.295 0.000 0.968 34 N HN 0.457 nan 8.380 nan 0.000 0.445 35 T N -2.482 111.648 114.554 -0.707 0.000 3.010 35 T HA 0.170 4.520 4.350 0.000 0.000 0.257 35 T C 0.617 175.084 174.700 -0.390 0.000 1.020 35 T CA -0.450 61.293 62.100 -0.595 0.000 0.938 35 T CB 0.090 68.472 68.868 -0.811 0.000 1.049 35 T HN -0.158 nan 8.240 nan 0.000 0.522 36 L N 3.477 124.499 121.223 -0.334 0.000 2.578 36 L HA 0.178 4.518 4.340 0.000 0.000 0.279 36 L C 0.080 176.843 176.870 -0.178 0.000 1.227 36 L CA 0.871 55.580 54.840 -0.219 0.000 0.900 36 L CB -0.818 41.134 42.059 -0.179 0.000 1.144 36 L HN 0.354 nan 8.230 nan 0.000 0.496 37 D N 2.511 122.831 120.400 -0.134 0.000 2.837 37 D HA -0.226 4.414 4.640 0.000 0.000 0.230 37 D C -0.119 176.114 176.300 -0.113 0.000 1.152 37 D CA 0.957 54.892 54.000 -0.107 0.000 0.736 37 D CB -0.653 40.093 40.800 -0.089 0.000 1.084 37 D HN 0.624 nan 8.370 nan 0.000 0.429 38 K N -0.263 120.055 120.400 -0.137 0.000 2.443 38 K HA 0.522 4.842 4.320 0.000 0.000 0.251 38 K C -2.658 173.869 176.600 -0.122 0.000 0.972 38 K CA -1.766 54.444 56.287 -0.130 0.000 0.833 38 K CB 2.636 35.035 32.500 -0.168 0.000 1.317 38 K HN -0.212 nan 8.250 nan 0.000 0.441 39 P HA 0.068 nan 4.420 nan 0.000 0.275 39 P C -0.824 176.405 177.300 -0.118 0.000 1.227 39 P CA -0.504 62.537 63.100 -0.099 0.000 0.781 39 P CB 0.758 32.409 31.700 -0.082 0.000 0.906 40 V N 0.966 120.811 119.914 -0.115 0.000 2.604 40 V HA 0.606 4.726 4.120 0.000 0.000 0.305 40 V C -0.282 175.731 176.094 -0.135 0.000 1.043 40 V CA -0.885 61.345 62.300 -0.116 0.000 0.888 40 V CB 1.697 33.477 31.823 -0.072 0.000 0.995 40 V HN 0.307 nan 8.190 nan 0.000 0.429 41 I N 6.186 126.653 120.570 -0.172 0.000 2.404 41 I HA 0.695 4.865 4.170 0.000 0.000 0.293 41 I C -0.000 175.997 176.117 -0.200 0.000 0.992 41 I CA -0.487 60.680 61.300 -0.221 0.000 1.149 41 I CB 1.776 39.562 38.000 -0.357 0.000 1.315 41 I HN 0.886 nan 8.210 nan 0.000 0.446 42 M N 4.170 123.670 119.600 -0.167 0.000 2.569 42 M HA 0.711 5.191 4.480 0.000 0.000 0.279 42 M C -0.684 175.555 176.300 -0.101 0.000 1.253 42 M CA -0.687 54.541 55.300 -0.121 0.000 0.867 42 M CB 1.962 34.536 32.600 -0.044 0.000 1.727 42 M HN 0.478 nan 8.290 nan 0.000 0.467 43 G N 0.764 109.527 108.800 -0.063 0.000 2.537 43 G HA2 0.311 4.272 3.960 0.000 0.000 0.273 43 G HA3 0.311 4.272 3.960 0.000 0.000 0.273 43 G C 0.315 175.212 174.900 -0.005 0.000 1.189 43 G CA -0.601 44.482 45.100 -0.028 0.000 0.881 43 G HN 0.920 nan 8.290 nan 0.000 0.535 44 R N -0.736 119.742 120.500 -0.037 0.000 2.105 44 R HA -0.138 4.203 4.340 0.000 0.000 0.239 44 R C 2.015 178.333 176.300 0.029 0.000 1.135 44 R CA 1.528 57.633 56.100 0.008 0.000 0.967 44 R CB -0.468 29.814 30.300 -0.030 0.000 0.861 44 R HN 0.734 nan 8.270 nan 0.000 0.442 45 H N -0.658 118.485 119.070 0.121 0.000 2.353 45 H HA -0.041 4.516 4.556 0.002 0.000 0.300 45 H C 1.985 177.346 175.328 0.056 0.000 1.090 45 H CA 1.862 57.959 56.048 0.080 0.000 1.327 45 H CB -0.400 29.389 29.762 0.045 0.000 1.383 45 H HN 0.200 nan 8.280 nan 0.000 0.508 46 T N 1.521 116.164 114.554 0.149 0.000 2.746 46 T HA -0.174 4.176 4.350 0.000 0.000 0.267 46 T C 1.816 176.568 174.700 0.087 0.000 1.039 46 T CA 1.077 63.224 62.100 0.078 0.000 1.142 46 T CB -0.375 68.511 68.868 0.031 0.000 0.866 46 T HN 0.579 nan 8.240 nan 0.000 0.444 47 W N 2.204 123.471 121.300 -0.054 0.000 2.335 47 W HA -0.182 4.482 4.660 0.007 0.000 0.311 47 W C 1.741 178.251 176.519 -0.014 0.000 1.213 47 W CA 1.389 58.693 57.345 -0.070 0.000 1.274 47 W CB -0.204 29.174 29.460 -0.137 0.000 1.148 47 W HN 0.395 nan 8.180 nan 0.000 0.498 48 E N 0.386 120.480 120.200 -0.177 0.000 2.110 48 E HA -0.219 4.131 4.350 0.000 0.000 0.193 48 E C 2.419 178.883 176.600 -0.227 0.000 0.988 48 E CA 2.156 58.410 56.400 -0.244 0.000 0.804 48 E CB -0.347 29.366 29.700 0.021 0.000 0.745 48 E HN 0.289 nan 8.360 nan 0.000 0.458 49 S N 0.707 116.332 115.700 -0.126 0.000 2.383 49 S HA -0.092 4.378 4.470 0.000 0.000 0.227 49 S C 2.025 176.521 174.600 -0.174 0.000 1.026 49 S CA 0.662 58.790 58.200 -0.120 0.000 0.981 49 S CB -0.324 62.836 63.200 -0.067 0.000 0.818 49 S HN 0.169 nan 8.310 nan 0.000 0.472 50 I N 1.525 121.964 120.570 -0.218 0.000 2.500 50 I HA 0.127 4.297 4.170 0.000 0.000 0.252 50 I C 2.387 178.306 176.117 -0.330 0.000 1.142 50 I CA 0.720 61.887 61.300 -0.221 0.000 1.451 50 I CB -0.885 37.019 38.000 -0.160 0.000 1.093 50 I HN 0.552 nan 8.210 nan 0.000 0.430 51 G N 1.922 110.376 108.800 -0.575 0.000 2.257 51 G HA2 -0.319 3.642 3.960 0.000 0.000 0.267 51 G HA3 -0.319 3.642 3.960 0.000 0.000 0.267 51 G C 0.455 174.999 174.900 -0.592 0.000 0.984 51 G CA 0.797 45.524 45.100 -0.621 0.000 0.626 51 G HN 0.549 nan 8.290 nan 0.000 0.540 52 R N -1.098 119.113 120.500 -0.483 0.000 2.764 52 R HA 0.649 4.990 4.340 0.000 0.000 0.270 52 R C -3.444 172.884 176.300 0.047 0.000 1.014 52 R CA -2.166 53.843 56.100 -0.152 0.000 0.904 52 R CB 0.870 31.144 30.300 -0.043 0.000 1.236 52 R HN 0.060 nan 8.270 nan 0.000 0.466 53 P HA 0.154 nan 4.420 nan 0.000 0.274 53 P C -0.481 176.909 177.300 0.152 0.000 1.231 53 P CA -0.450 62.842 63.100 0.319 0.000 0.790 53 P CB 0.546 32.378 31.700 0.219 0.000 0.951 54 L N 4.220 125.524 121.223 0.134 0.000 2.360 54 L HA 0.236 4.576 4.340 0.000 0.000 0.276 54 L C -1.889 175.010 176.870 0.048 0.000 1.121 54 L CA -1.839 53.054 54.840 0.088 0.000 0.845 54 L CB 0.110 42.225 42.059 0.093 0.000 1.143 54 L HN 0.195 nan 8.230 nan 0.000 0.452 55 P HA 0.053 nan 4.420 nan 0.000 0.271 55 P C 0.529 177.824 177.300 -0.008 0.000 1.218 55 P CA 0.111 63.219 63.100 0.014 0.000 0.780 55 P CB 0.697 32.403 31.700 0.010 0.000 0.901 56 G N 1.751 110.542 108.800 -0.017 0.000 2.371 56 G HA2 -0.269 3.691 3.960 0.000 0.000 0.299 56 G HA3 -0.269 3.691 3.960 0.000 0.000 0.299 56 G C -0.181 174.687 174.900 -0.054 0.000 1.014 56 G CA 0.048 45.127 45.100 -0.035 0.000 1.097 56 G HN 0.691 nan 8.290 nan 0.000 0.512 57 R N -1.223 119.248 120.500 -0.048 0.000 2.633 57 R HA 0.313 4.653 4.340 0.000 0.000 0.255 57 R C -0.272 175.995 176.300 -0.055 0.000 1.106 57 R CA -0.987 55.075 56.100 -0.063 0.000 0.959 57 R CB 1.308 31.565 30.300 -0.072 0.000 1.259 57 R HN 0.216 nan 8.270 nan 0.000 0.453 58 K N 2.294 122.654 120.400 -0.067 0.000 2.379 58 K HA 0.162 4.482 4.320 0.000 0.000 0.284 58 K C -0.769 175.776 176.600 -0.093 0.000 1.044 58 K CA 0.080 56.324 56.287 -0.072 0.000 0.974 58 K CB 0.483 32.942 32.500 -0.068 0.000 0.962 58 K HN 0.516 nan 8.250 nan 0.000 0.474 59 N N 5.367 123.998 118.700 -0.116 0.000 2.424 59 N HA 0.269 5.009 4.740 0.000 0.000 0.271 59 N C -0.973 174.376 175.510 -0.268 0.000 0.985 59 N CA -0.502 52.448 53.050 -0.166 0.000 0.921 59 N CB 1.229 39.630 38.487 -0.144 0.000 1.149 59 N HN 0.371 nan 8.380 nan 0.000 0.492 60 I N 3.845 124.257 120.570 -0.264 0.000 2.382 60 I HA 0.353 4.523 4.170 0.000 0.000 0.286 60 I C -0.430 175.466 176.117 -0.369 0.000 1.002 60 I CA -0.611 60.512 61.300 -0.294 0.000 1.135 60 I CB 1.327 39.221 38.000 -0.178 0.000 1.288 60 I HN 0.282 nan 8.210 nan 0.000 0.448 61 I N 7.042 127.263 120.570 -0.581 0.000 2.404 61 I HA 0.405 4.575 4.170 0.000 0.000 0.293 61 I C -0.173 175.740 176.117 -0.340 0.000 0.992 61 I CA -0.687 60.239 61.300 -0.624 0.000 1.149 61 I CB 1.454 38.639 38.000 -1.358 0.000 1.315 61 I HN 0.411 nan 8.210 nan 0.000 0.446 62 L N 4.586 125.715 121.223 -0.156 0.000 2.312 62 L HA 0.526 4.866 4.340 0.000 0.000 0.281 62 L C 0.324 177.219 176.870 0.042 0.000 1.070 62 L CA 0.097 54.926 54.840 -0.017 0.000 0.805 62 L CB 1.518 43.596 42.059 0.032 0.000 1.174 62 L HN 0.755 nan 8.230 nan 0.000 0.434 63 S N -0.034 115.736 115.700 0.117 0.000 2.543 63 S HA 0.222 4.692 4.470 0.000 0.000 0.274 63 S C 0.470 175.126 174.600 0.092 0.000 1.149 63 S CA -0.106 58.175 58.200 0.135 0.000 0.866 63 S CB 1.581 64.947 63.200 0.276 0.000 1.111 63 S HN 0.658 nan 8.310 nan 0.000 0.457 64 S N 2.468 118.200 115.700 0.055 0.000 2.461 64 S HA 0.130 4.600 4.470 0.000 0.000 0.228 64 S C 0.593 175.204 174.600 0.019 0.000 1.005 64 S CA 0.171 58.393 58.200 0.036 0.000 0.942 64 S CB -0.211 63.005 63.200 0.027 0.000 0.776 64 S HN 0.668 nan 8.310 nan 0.000 0.514 65 Q N 1.791 121.597 119.800 0.010 0.000 2.199 65 Q HA 0.552 4.892 4.340 0.000 0.000 0.232 65 Q C -2.703 173.236 176.000 -0.100 0.000 0.969 65 Q CA -2.449 53.331 55.803 -0.038 0.000 0.925 65 Q CB -0.406 28.304 28.738 -0.046 0.000 1.198 65 Q HN 0.145 nan 8.270 nan 0.000 0.494 66 P HA 0.074 nan 4.420 nan 0.000 0.269 66 P C -0.225 176.755 177.300 -0.534 0.000 1.209 66 P CA 0.085 63.035 63.100 -0.250 0.000 0.776 66 P CB 0.362 31.945 31.700 -0.195 0.000 0.876 67 G N 0.571 108.861 108.800 -0.850 0.000 2.442 67 G HA2 0.339 4.299 3.960 0.000 0.000 0.249 67 G HA3 0.339 4.299 3.960 0.000 0.000 0.249 67 G C 0.589 174.769 174.900 -1.199 0.000 1.263 67 G CA -0.239 43.644 45.100 -2.029 0.000 0.846 67 G HN 0.533 nan 8.290 nan 0.000 0.555 68 T N -1.615 112.258 114.554 -1.135 0.000 3.215 68 T HA 0.276 4.626 4.350 0.000 0.000 0.271 68 T C -0.075 174.623 174.700 -0.003 0.000 1.012 68 T CA -0.321 61.567 62.100 -0.353 0.000 0.899 68 T CB 0.326 69.093 68.868 -0.169 0.000 1.089 68 T HN 0.423 nan 8.240 nan 0.000 0.552 69 D N 0.461 120.932 120.400 0.118 0.000 2.452 69 D HA 0.170 4.810 4.640 0.000 0.000 0.226 69 D C -0.651 175.836 176.300 0.311 0.000 1.366 69 D CA -0.281 53.906 54.000 0.311 0.000 0.986 69 D CB 1.673 42.796 40.800 0.539 0.000 1.420 69 D HN -0.137 nan 8.370 nan 0.000 0.583 70 D N 1.929 122.424 120.400 0.159 0.000 2.378 70 D HA -0.004 4.636 4.640 0.000 0.000 0.227 70 D C 1.644 178.009 176.300 0.108 0.000 1.012 70 D CA 0.381 54.455 54.000 0.123 0.000 0.905 70 D CB 0.276 41.112 40.800 0.061 0.000 0.895 70 D HN 0.392 nan 8.370 nan 0.000 0.532 71 R N 0.015 120.585 120.500 0.118 0.000 2.276 71 R HA 0.034 4.374 4.340 0.000 0.000 0.203 71 R C 0.892 177.192 176.300 0.001 0.000 1.017 71 R CA 0.287 56.431 56.100 0.074 0.000 1.010 71 R CB 0.317 30.689 30.300 0.119 0.000 0.900 71 R HN 0.138 nan 8.270 nan 0.000 0.469 72 V N -3.837 116.035 119.914 -0.069 0.000 3.164 72 V HA 0.506 4.626 4.120 0.000 0.000 0.313 72 V C -0.180 175.774 176.094 -0.234 0.000 1.188 72 V CA -1.011 61.127 62.300 -0.270 0.000 1.058 72 V CB 2.061 33.482 31.823 -0.670 0.000 1.110 72 V HN -0.228 nan 8.190 nan 0.000 0.453 73 T N 1.429 115.786 114.554 -0.329 0.000 2.767 73 T HA 0.527 4.878 4.350 0.000 0.000 0.284 73 T C -1.183 173.313 174.700 -0.340 0.000 0.973 73 T CA 0.287 62.270 62.100 -0.193 0.000 0.996 73 T CB 0.611 69.399 68.868 -0.133 0.000 0.927 73 T HN 0.662 nan 8.240 nan 0.000 0.456 74 W N 3.111 124.322 121.300 -0.149 0.000 2.520 74 W HA 0.613 5.271 4.660 -0.004 0.000 0.323 74 W C -0.238 176.227 176.519 -0.090 0.000 1.062 74 W CA -0.723 56.535 57.345 -0.144 0.000 1.215 74 W CB 1.098 30.473 29.460 -0.142 0.000 1.340 74 W HN 0.534 nan 8.180 nan 0.000 0.516 75 V N -0.104 119.872 119.914 0.105 0.000 3.040 75 V HA 0.561 4.681 4.120 0.000 0.000 0.312 75 V C -0.020 176.123 176.094 0.082 0.000 1.115 75 V CA -1.516 60.828 62.300 0.073 0.000 0.998 75 V CB 2.400 34.241 31.823 0.031 0.000 1.042 75 V HN 0.652 nan 8.190 nan 0.000 0.433 76 K N 1.332 121.769 120.400 0.063 0.000 2.373 76 K HA 0.408 4.728 4.320 0.000 0.000 0.202 76 K C 0.237 176.861 176.600 0.040 0.000 1.025 76 K CA 0.620 56.938 56.287 0.053 0.000 1.115 76 K CB 0.691 33.214 32.500 0.039 0.000 0.858 76 K HN 0.996 nan 8.250 nan 0.000 0.525 77 S N -2.218 113.505 115.700 0.040 0.000 2.587 77 S HA 0.186 4.656 4.470 0.000 0.000 0.269 77 S C 0.795 175.417 174.600 0.036 0.000 1.154 77 S CA -0.943 57.272 58.200 0.026 0.000 0.824 77 S CB 1.344 64.550 63.200 0.010 0.000 1.118 77 S HN -0.209 nan 8.310 nan 0.000 0.462 78 V N 1.365 121.275 119.914 -0.006 0.000 2.287 78 V HA -0.172 3.948 4.120 0.000 0.000 0.248 78 V C 2.083 178.181 176.094 0.007 0.000 1.053 78 V CA 2.487 64.761 62.300 -0.043 0.000 1.027 78 V CB -0.908 30.743 31.823 -0.286 0.000 0.646 78 V HN 0.931 nan 8.190 nan 0.000 0.447 79 D N -0.220 120.171 120.400 -0.015 0.000 2.149 79 D HA -0.175 4.465 4.640 0.000 0.000 0.198 79 D C 2.156 178.476 176.300 0.033 0.000 0.990 79 D CA 1.278 55.283 54.000 0.008 0.000 0.839 79 D CB -0.193 40.604 40.800 -0.004 0.000 0.948 79 D HN 0.584 nan 8.370 nan 0.000 0.460 80 E N 0.426 120.646 120.200 0.034 0.000 2.208 80 E HA 0.006 4.356 4.350 0.000 0.000 0.193 80 E C 2.082 178.711 176.600 0.048 0.000 0.988 80 E CA 0.590 57.011 56.400 0.035 0.000 0.828 80 E CB 0.060 29.779 29.700 0.031 0.000 0.763 80 E HN 0.185 nan 8.360 nan 0.000 0.478 81 A N 1.234 124.103 122.820 0.081 0.000 1.902 81 A HA -0.176 4.144 4.320 0.000 0.000 0.217 81 A C 2.147 179.784 177.584 0.089 0.000 1.181 81 A CA 1.039 53.132 52.037 0.094 0.000 0.623 81 A CB -0.518 18.608 19.000 0.210 0.000 0.818 81 A HN 0.132 nan 8.150 nan 0.000 0.443 82 I N -0.229 120.419 120.570 0.131 0.000 2.179 82 I HA -0.282 3.888 4.170 0.000 0.000 0.242 82 I C 2.950 179.101 176.117 0.057 0.000 1.088 82 I CA 1.156 62.524 61.300 0.114 0.000 1.357 82 I CB -0.334 37.751 38.000 0.142 0.000 1.051 82 I HN 0.348 nan 8.210 nan 0.000 0.409 83 A N 0.595 123.441 122.820 0.044 0.000 1.972 83 A HA -0.096 4.225 4.320 0.000 0.000 0.219 83 A C 2.426 180.018 177.584 0.014 0.000 1.169 83 A CA 1.636 53.688 52.037 0.025 0.000 0.635 83 A CB -0.698 18.314 19.000 0.021 0.000 0.810 83 A HN 0.444 nan 8.150 nan 0.000 0.446 84 A N -1.611 121.215 122.820 0.011 0.000 2.168 84 A HA -0.015 4.306 4.320 0.000 0.000 0.215 84 A C 1.960 179.534 177.584 -0.017 0.000 1.152 84 A CA 1.280 53.313 52.037 -0.006 0.000 0.716 84 A CB -0.930 18.061 19.000 -0.016 0.000 0.794 84 A HN 0.579 nan 8.150 nan 0.000 0.465 85 C N -1.603 117.691 119.300 -0.010 0.000 2.495 85 C HA 0.450 4.910 4.460 0.000 0.000 0.275 85 C C 1.760 176.741 174.990 -0.015 0.000 1.392 85 C CA 0.297 59.303 59.018 -0.020 0.000 1.766 85 C CB -1.496 26.235 27.740 -0.015 0.000 1.933 85 C HN 1.044 nan 8.230 nan 0.000 0.519 86 G N 0.751 109.548 108.800 -0.005 0.000 2.741 86 G HA2 -0.194 3.766 3.960 0.000 0.000 0.222 86 G HA3 -0.194 3.766 3.960 0.000 0.000 0.222 86 G C -0.844 174.055 174.900 -0.002 0.000 1.364 86 G CA -0.004 45.093 45.100 -0.005 0.000 0.866 86 G HN 0.326 nan 8.290 nan 0.000 0.555 87 D N 0.620 121.017 120.400 -0.004 0.000 2.453 87 D HA 0.465 5.105 4.640 0.000 0.000 0.223 87 D C 0.691 176.986 176.300 -0.008 0.000 1.183 87 D CA 0.664 54.662 54.000 -0.002 0.000 0.933 87 D CB 0.270 41.069 40.800 -0.002 0.000 1.038 87 D HN 1.184 nan 8.370 nan 0.000 0.513 88 V N 1.817 121.727 119.914 -0.008 0.000 3.001 88 V HA 0.621 4.741 4.120 0.000 0.000 0.314 88 V C -1.772 174.316 176.094 -0.010 0.000 1.099 88 V CA -1.480 60.811 62.300 -0.015 0.000 0.989 88 V CB 1.448 33.256 31.823 -0.025 0.000 1.040 88 V HN 0.088 nan 8.190 nan 0.000 0.434 89 P HA 0.136 nan 4.420 nan 0.000 0.219 89 P C 0.072 177.371 177.300 -0.002 0.000 1.150 89 P CA 1.007 64.102 63.100 -0.008 0.000 0.814 89 P CB 0.356 32.047 31.700 -0.015 0.000 0.787 90 E N -0.666 119.526 120.200 -0.015 0.000 2.321 90 E HA 0.409 4.759 4.350 0.000 0.000 0.281 90 E C -1.343 175.239 176.600 -0.030 0.000 0.910 90 E CA -0.571 55.825 56.400 -0.006 0.000 0.770 90 E CB 1.442 31.137 29.700 -0.009 0.000 1.225 90 E HN -0.139 nan 8.360 nan 0.000 0.417 91 I N 4.229 124.790 120.570 -0.015 0.000 2.377 91 I HA 0.324 4.494 4.170 0.000 0.000 0.293 91 I C -0.293 175.788 176.117 -0.060 0.000 0.987 91 I CA -0.820 60.453 61.300 -0.045 0.000 1.185 91 I CB 1.290 39.276 38.000 -0.023 0.000 1.341 91 I HN 0.401 nan 8.210 nan 0.000 0.455 92 M N 6.618 126.151 119.600 -0.111 0.000 2.149 92 M HA 0.363 4.844 4.480 0.000 0.000 0.342 92 M C -0.627 175.598 176.300 -0.124 0.000 1.068 92 M CA -0.754 54.474 55.300 -0.119 0.000 0.991 92 M CB 1.395 33.869 32.600 -0.209 0.000 1.596 92 M HN 0.144 nan 8.290 nan 0.000 0.439 93 V N 5.776 125.637 119.914 -0.089 0.000 2.383 93 V HA 0.291 4.411 4.120 0.000 0.000 0.275 93 V C 1.200 177.337 176.094 0.071 0.000 1.036 93 V CA -0.296 61.915 62.300 -0.149 0.000 0.889 93 V CB 0.968 32.634 31.823 -0.263 0.000 0.985 93 V HN 0.882 nan 8.190 nan 0.000 0.459 94 I N 1.999 122.586 120.570 0.027 0.000 3.928 94 I HA 0.743 4.913 4.170 0.000 0.000 0.335 94 I C 0.700 176.815 176.117 -0.003 0.000 1.325 94 I CA 0.253 61.654 61.300 0.167 0.000 1.107 94 I CB 0.135 38.290 38.000 0.258 0.000 1.014 94 I HN 0.728 nan 8.210 nan 0.000 0.400 95 G N 0.222 108.760 108.800 -0.438 0.000 2.354 95 G HA2 0.251 4.212 3.960 0.000 0.000 0.582 95 G HA3 0.251 4.212 3.960 0.000 0.000 0.582 95 G C -0.364 174.272 174.900 -0.440 0.000 1.316 95 G CA -0.566 44.024 45.100 -0.849 0.000 0.995 95 G HN 0.470 nan 8.290 nan 0.000 0.573 96 G N -1.049 107.568 108.800 -0.305 0.000 2.630 96 G HA2 0.622 4.583 3.960 0.000 0.000 0.223 96 G HA3 0.622 4.583 3.960 0.000 0.000 0.223 96 G C 1.563 176.306 174.900 -0.261 0.000 1.434 96 G CA 0.750 45.693 45.100 -0.260 0.000 1.057 96 G HN 1.849 nan 8.290 nan 0.000 0.570 97 G N -0.643 108.188 108.800 0.050 0.000 2.446 97 G HA2 -0.201 3.759 3.960 0.000 0.000 0.217 97 G HA3 -0.201 3.759 3.960 0.000 0.000 0.217 97 G C 1.813 176.786 174.900 0.122 0.000 1.168 97 G CA 0.884 46.092 45.100 0.181 0.000 0.771 97 G HN 0.460 nan 8.290 nan 0.000 0.551 98 R N -0.488 120.063 120.500 0.085 0.000 2.092 98 R HA 0.002 4.342 4.340 0.000 0.000 0.231 98 R C 2.717 179.073 176.300 0.093 0.000 1.119 98 R CA 1.018 57.172 56.100 0.089 0.000 0.970 98 R CB -0.301 30.054 30.300 0.092 0.000 0.864 98 R HN 0.337 nan 8.270 nan 0.000 0.440 99 V N -0.094 119.854 119.914 0.056 0.000 2.307 99 V HA -0.245 3.875 4.120 0.000 0.000 0.245 99 V C 1.816 178.055 176.094 0.241 0.000 1.045 99 V CA 1.586 63.963 62.300 0.127 0.000 1.024 99 V CB -0.579 31.237 31.823 -0.012 0.000 0.651 99 V HN 0.237 nan 8.190 nan 0.000 0.449 100 Y N 0.852 121.234 120.300 0.137 0.000 2.165 100 Y HA -0.251 4.299 4.550 -0.000 0.000 0.286 100 Y C 2.616 178.524 175.900 0.014 0.000 1.155 100 Y CA 1.614 59.748 58.100 0.056 0.000 1.164 100 Y CB -0.752 37.631 38.460 -0.129 0.000 0.978 100 Y HN 0.393 nan 8.280 nan 0.000 0.513 101 E N 0.122 120.418 120.200 0.160 0.000 2.118 101 E HA -0.266 4.084 4.350 0.000 0.000 0.195 101 E C 1.859 178.507 176.600 0.081 0.000 0.992 101 E CA 1.623 58.070 56.400 0.079 0.000 0.804 101 E CB -0.084 29.658 29.700 0.071 0.000 0.741 101 E HN 0.590 nan 8.360 nan 0.000 0.458 102 Q N -1.150 118.705 119.800 0.092 0.000 2.245 102 Q HA -0.040 4.300 4.340 0.000 0.000 0.201 102 Q C 1.477 177.401 176.000 -0.126 0.000 0.955 102 Q CA 0.857 56.638 55.803 -0.036 0.000 0.870 102 Q CB 0.138 28.811 28.738 -0.108 0.000 0.945 102 Q HN 0.326 nan 8.270 nan 0.000 0.461 103 F N -0.492 119.505 119.950 0.078 0.000 2.698 103 F HA -0.009 4.515 4.527 -0.006 0.000 0.295 103 F C 1.717 177.591 175.800 0.122 0.000 1.124 103 F CA -0.065 57.994 58.000 0.098 0.000 1.426 103 F CB 0.125 39.195 39.000 0.118 0.000 1.120 103 F HN 0.060 nan 8.300 nan 0.000 0.583 104 L N 2.077 123.460 121.223 0.265 0.000 2.013 104 L HA -0.136 4.204 4.340 0.000 0.000 0.212 104 L C -0.703 176.314 176.870 0.245 0.000 1.073 104 L CA 2.306 57.286 54.840 0.233 0.000 0.753 104 L CB -1.810 40.328 42.059 0.133 0.000 0.890 104 L HN -0.093 nan 8.230 nan 0.000 0.432 105 P HA -0.152 nan 4.420 nan 0.000 0.225 105 P C 0.810 178.180 177.300 0.117 0.000 1.148 105 P CA 1.558 64.735 63.100 0.128 0.000 0.779 105 P CB -0.088 31.652 31.700 0.066 0.000 0.780 106 K N -1.395 119.089 120.400 0.139 0.000 2.358 106 K HA 0.333 4.653 4.320 0.000 0.000 0.197 106 K C 0.772 177.487 176.600 0.192 0.000 1.025 106 K CA -0.252 56.114 56.287 0.132 0.000 1.104 106 K CB 0.526 33.100 32.500 0.123 0.000 0.855 106 K HN 0.017 nan 8.250 nan 0.000 0.531 107 A N 1.150 124.128 122.820 0.264 0.000 2.340 107 A HA 0.134 4.454 4.320 0.000 0.000 0.268 107 A C 0.657 178.420 177.584 0.299 0.000 1.100 107 A CA -0.289 51.930 52.037 0.303 0.000 0.803 107 A CB 0.562 19.780 19.000 0.364 0.000 1.043 107 A HN 0.043 nan 8.150 nan 0.000 0.488 108 Q N 0.123 120.074 119.800 0.252 0.000 2.378 108 Q HA 0.201 4.541 4.340 0.000 0.000 0.229 108 Q C 0.116 176.307 176.000 0.317 0.000 0.882 108 Q CA 0.835 56.753 55.803 0.192 0.000 0.936 108 Q CB 0.512 29.316 28.738 0.110 0.000 1.092 108 Q HN 0.739 nan 8.270 nan 0.000 0.535 109 K N 0.158 120.757 120.400 0.331 0.000 2.527 109 K HA 0.558 4.878 4.320 0.000 0.000 0.260 109 K C -1.613 175.053 176.600 0.110 0.000 0.937 109 K CA -0.382 56.041 56.287 0.228 0.000 0.826 109 K CB 1.565 34.096 32.500 0.051 0.000 1.359 109 K HN -0.089 nan 8.250 nan 0.000 0.434 110 L N 3.546 124.715 121.223 -0.092 0.000 2.365 110 L HA 0.499 4.839 4.340 0.000 0.000 0.273 110 L C -1.339 175.431 176.870 -0.166 0.000 1.000 110 L CA -1.031 53.709 54.840 -0.166 0.000 0.819 110 L CB 1.487 43.248 42.059 -0.497 0.000 1.284 110 L HN 0.603 nan 8.230 nan 0.000 0.418 111 Y N 3.769 124.047 120.300 -0.036 0.000 2.388 111 Y HA 0.569 5.119 4.550 -0.001 0.000 0.328 111 Y C -0.271 175.678 175.900 0.082 0.000 0.963 111 Y CA -0.456 57.715 58.100 0.118 0.000 1.240 111 Y CB 1.240 39.754 38.460 0.091 0.000 1.118 111 Y HN 0.309 nan 8.280 nan 0.000 0.484 112 L N 2.897 124.203 121.223 0.139 0.000 2.346 112 L HA 0.681 5.021 4.340 0.000 0.000 0.274 112 L C -0.254 176.521 176.870 -0.158 0.000 1.007 112 L CA -0.803 53.932 54.840 -0.176 0.000 0.818 112 L CB 2.203 43.909 42.059 -0.589 0.000 1.284 112 L HN 0.415 nan 8.230 nan 0.000 0.424 113 T N 0.918 115.338 114.554 -0.223 0.000 2.772 113 T HA 0.358 4.708 4.350 0.000 0.000 0.288 113 T C -0.487 173.998 174.700 -0.358 0.000 0.994 113 T CA -0.513 61.467 62.100 -0.202 0.000 0.951 113 T CB 0.188 69.010 68.868 -0.077 0.000 0.933 113 T HN 0.310 nan 8.240 nan 0.000 0.447 114 H N 3.561 122.552 119.070 -0.132 0.000 2.552 114 H HA 0.408 4.964 4.556 0.001 0.000 0.311 114 H C -0.072 175.171 175.328 -0.143 0.000 1.071 114 H CA -0.343 55.635 56.048 -0.116 0.000 1.307 114 H CB 0.928 30.652 29.762 -0.063 0.000 1.416 114 H HN 0.485 nan 8.280 nan 0.000 0.464 115 I N 2.895 123.408 120.570 -0.096 0.000 2.377 115 I HA 0.041 4.211 4.170 0.000 0.000 0.293 115 I C 0.311 176.375 176.117 -0.088 0.000 0.987 115 I CA -0.636 60.545 61.300 -0.198 0.000 1.185 115 I CB 1.507 39.153 38.000 -0.591 0.000 1.341 115 I HN 0.394 nan 8.210 nan 0.000 0.455 116 D N 7.181 127.578 120.400 -0.005 0.000 2.608 116 D HA 0.383 5.024 4.640 0.000 0.000 0.224 116 D C -0.194 176.152 176.300 0.076 0.000 1.123 116 D CA 0.247 54.282 54.000 0.058 0.000 1.030 116 D CB 0.631 41.504 40.800 0.121 0.000 1.093 116 D HN 0.553 nan 8.370 nan 0.000 0.497 117 A N 1.328 124.145 122.820 -0.004 0.000 2.449 117 A HA 0.455 4.775 4.320 0.000 0.000 0.302 117 A C -0.480 177.147 177.584 0.071 0.000 1.048 117 A CA -0.760 51.277 52.037 0.001 0.000 0.708 117 A CB 2.202 21.046 19.000 -0.261 0.000 1.274 117 A HN 0.187 nan 8.150 nan 0.000 0.410 118 E N 1.156 121.416 120.200 0.100 0.000 2.113 118 E HA 0.548 4.899 4.350 0.000 0.000 0.273 118 E C -0.937 175.721 176.600 0.097 0.000 0.924 118 E CA -0.478 55.978 56.400 0.094 0.000 0.764 118 E CB 1.272 31.021 29.700 0.082 0.000 1.104 118 E HN 0.767 nan 8.360 nan 0.000 0.406 119 V N 0.947 120.920 119.914 0.098 0.000 3.078 119 V HA 0.538 4.658 4.120 0.000 0.000 0.311 119 V C -0.599 175.527 176.094 0.053 0.000 1.138 119 V CA -1.088 61.253 62.300 0.069 0.000 1.007 119 V CB 2.023 33.881 31.823 0.059 0.000 1.045 119 V HN 0.469 nan 8.190 nan 0.000 0.432 120 E N 1.613 121.827 120.200 0.024 0.000 2.229 120 E HA 0.701 5.052 4.350 0.000 0.000 0.283 120 E C 0.113 176.707 176.600 -0.011 0.000 1.030 120 E CA 0.361 56.773 56.400 0.021 0.000 0.836 120 E CB 1.498 31.206 29.700 0.013 0.000 1.068 120 E HN 1.197 nan 8.360 nan 0.000 0.401 121 G N 1.396 110.187 108.800 -0.015 0.000 2.690 121 G HA2 0.349 4.309 3.960 0.000 0.000 0.293 121 G HA3 0.349 4.309 3.960 0.000 0.000 0.293 121 G C -0.468 174.369 174.900 -0.104 0.000 1.399 121 G CA -0.774 44.276 45.100 -0.085 0.000 0.890 121 G HN 0.404 nan 8.290 nan 0.000 0.485 122 D N -1.288 119.049 120.400 -0.105 0.000 2.433 122 D HA 0.199 4.839 4.640 0.000 0.000 0.211 122 D C 0.496 176.757 176.300 -0.064 0.000 1.114 122 D CA -0.022 53.953 54.000 -0.040 0.000 0.837 122 D CB 0.750 41.541 40.800 -0.015 0.000 0.984 122 D HN 0.230 nan 8.370 nan 0.000 0.505 123 T N -0.383 114.041 114.554 -0.217 0.000 2.886 123 T HA 0.488 4.838 4.350 0.000 0.000 0.292 123 T C -1.274 173.242 174.700 -0.307 0.000 1.012 123 T CA -0.553 61.482 62.100 -0.109 0.000 0.982 123 T CB 1.645 70.509 68.868 -0.007 0.000 1.018 123 T HN 0.059 nan 8.240 nan 0.000 0.451 124 H N 0.323 119.488 119.070 0.158 0.000 2.747 124 H HA 0.578 5.134 4.556 -0.000 0.000 0.371 124 H C -0.912 174.567 175.328 0.252 0.000 1.161 124 H CA -0.737 55.431 56.048 0.200 0.000 1.167 124 H CB 1.179 31.034 29.762 0.154 0.000 1.732 124 H HN 0.562 nan 8.280 nan 0.000 0.544 125 F N 3.616 123.722 119.950 0.260 0.000 2.418 125 F HA 0.280 4.807 4.527 -0.000 0.000 0.341 125 F C -2.118 173.806 175.800 0.207 0.000 1.120 125 F CA -2.130 55.970 58.000 0.167 0.000 1.232 125 F CB 0.622 39.648 39.000 0.044 0.000 1.175 125 F HN 0.356 nan 8.300 nan 0.000 0.569 126 P HA 0.019 nan 4.420 nan 0.000 0.270 126 P C -1.214 176.195 177.300 0.182 0.000 1.223 126 P CA -0.144 62.903 63.100 -0.089 0.000 0.785 126 P CB 0.490 32.079 31.700 -0.186 0.000 0.923 127 D N 0.610 121.110 120.400 0.167 0.000 2.389 127 D HA 0.203 4.843 4.640 0.000 0.000 0.247 127 D C -0.742 175.720 176.300 0.271 0.000 1.128 127 D CA 0.453 54.562 54.000 0.182 0.000 0.884 127 D CB -0.062 40.785 40.800 0.078 0.000 1.194 127 D HN 0.287 nan 8.370 nan 0.000 0.441 128 Y N 0.069 120.465 120.300 0.160 0.000 2.553 128 Y HA 0.606 5.157 4.550 0.001 0.000 0.347 128 Y C -0.870 175.149 175.900 0.199 0.000 1.019 128 Y CA -1.524 56.698 58.100 0.205 0.000 1.032 128 Y CB 0.996 39.558 38.460 0.170 0.000 1.284 128 Y HN 0.113 nan 8.280 nan 0.000 0.466 129 E N 3.930 124.310 120.200 0.300 0.000 2.081 129 E HA 0.441 4.791 4.350 0.000 0.000 0.281 129 E C -2.215 174.597 176.600 0.353 0.000 0.986 129 E CA -3.032 53.485 56.400 0.194 0.000 0.796 129 E CB 1.352 31.171 29.700 0.198 0.000 1.085 129 E HN 0.460 nan 8.360 nan 0.000 0.398 130 P HA -0.132 nan 4.420 nan 0.000 0.218 130 P C 0.261 177.762 177.300 0.335 0.000 1.146 130 P CA 0.881 64.171 63.100 0.317 0.000 0.813 130 P CB 0.355 32.160 31.700 0.176 0.000 0.778 131 D N -0.411 120.121 120.400 0.220 0.000 2.218 131 D HA -0.124 4.516 4.640 0.000 0.000 0.204 131 D C 1.028 177.402 176.300 0.122 0.000 0.976 131 D CA 1.048 55.136 54.000 0.147 0.000 0.853 131 D CB -0.487 40.364 40.800 0.085 0.000 0.939 131 D HN 0.196 nan 8.370 nan 0.000 0.481 132 D N -1.108 119.379 120.400 0.145 0.000 2.349 132 D HA 0.005 4.645 4.640 0.000 0.000 0.224 132 D C 0.018 176.092 176.300 -0.377 0.000 1.029 132 D CA 0.240 54.166 54.000 -0.123 0.000 0.879 132 D CB 0.079 40.754 40.800 -0.209 0.000 0.906 132 D HN 0.263 nan 8.370 nan 0.000 0.528 133 W N 0.618 121.980 121.300 0.103 0.000 2.864 133 W HA 0.385 5.044 4.660 -0.002 0.000 0.343 133 W C 0.084 176.649 176.519 0.076 0.000 1.109 133 W CA -0.996 56.404 57.345 0.092 0.000 1.192 133 W CB 1.266 30.802 29.460 0.127 0.000 1.426 133 W HN -0.387 nan 8.180 nan 0.000 0.529 134 E N 1.098 121.476 120.200 0.297 0.000 2.134 134 E HA 0.305 4.655 4.350 0.000 0.000 0.278 134 E C -0.616 176.107 176.600 0.205 0.000 0.959 134 E CA -0.375 56.143 56.400 0.197 0.000 0.783 134 E CB 1.296 31.067 29.700 0.118 0.000 1.095 134 E HN 0.244 nan 8.360 nan 0.000 0.399 135 S N 3.386 119.187 115.700 0.169 0.000 2.430 135 S HA 0.055 4.526 4.470 0.000 0.000 0.282 135 S C 0.886 175.567 174.600 0.135 0.000 1.186 135 S CA -0.433 57.856 58.200 0.149 0.000 1.060 135 S CB 0.465 63.734 63.200 0.115 0.000 0.966 135 S HN 0.515 nan 8.310 nan 0.000 0.501 136 V N 4.188 124.198 119.914 0.159 0.000 3.471 136 V HA 0.534 4.654 4.120 0.000 0.000 0.258 136 V C -0.027 176.221 176.094 0.256 0.000 1.192 136 V CA 0.184 62.584 62.300 0.167 0.000 1.116 136 V CB -0.513 31.394 31.823 0.140 0.000 0.792 136 V HN 0.703 nan 8.190 nan 0.000 0.459 137 F N 1.144 121.145 119.950 0.086 0.000 2.608 137 F HA 0.749 5.277 4.527 0.002 0.000 0.309 137 F C -0.802 175.073 175.800 0.124 0.000 1.103 137 F CA 0.134 58.202 58.000 0.112 0.000 0.954 137 F CB 1.935 41.024 39.000 0.149 0.000 1.267 137 F HN 0.111 nan 8.300 nan 0.000 0.444 138 S N 4.528 119.787 115.700 -0.735 0.000 2.543 138 S HA 0.603 5.074 4.470 0.000 0.000 0.273 138 S C -1.762 172.492 174.600 -0.577 0.000 1.152 138 S CA -0.519 57.416 58.200 -0.442 0.000 0.910 138 S CB 1.766 64.882 63.200 -0.139 0.000 1.105 138 S HN 0.973 nan 8.310 nan 0.000 0.465 139 E N 3.234 123.235 120.200 -0.331 0.000 2.349 139 E HA 0.383 4.733 4.350 0.000 0.000 0.290 139 E C -1.789 174.686 176.600 -0.209 0.000 0.901 139 E CA -0.657 55.596 56.400 -0.245 0.000 0.800 139 E CB 1.015 30.637 29.700 -0.131 0.000 1.303 139 E HN 0.612 nan 8.360 nan 0.000 0.397 140 F N 4.741 124.435 119.950 -0.427 0.000 2.375 140 F HA 0.447 4.974 4.527 0.000 0.000 0.333 140 F C -0.629 174.669 175.800 -0.836 0.000 1.104 140 F CA 0.137 57.842 58.000 -0.491 0.000 1.149 140 F CB 0.727 39.523 39.000 -0.340 0.000 1.190 140 F HN 0.472 nan 8.300 nan 0.000 0.533 141 H N 3.694 121.541 119.070 -2.038 0.000 2.865 141 H HA 0.226 4.782 4.556 0.000 0.000 0.362 141 H C -1.064 173.189 175.328 -1.792 0.000 1.114 141 H CA -0.900 54.183 56.048 -1.608 0.000 1.208 141 H CB 1.798 30.549 29.762 -1.686 0.000 1.727 141 H HN 0.550 nan 8.280 nan 0.000 0.534 142 D N 0.829 120.779 120.400 -0.750 0.000 2.354 142 D HA 0.338 4.978 4.640 0.000 0.000 0.247 142 D C 0.457 176.640 176.300 -0.194 0.000 1.138 142 D CA -0.373 53.429 54.000 -0.331 0.000 0.958 142 D CB 1.358 42.124 40.800 -0.057 0.000 1.144 142 D HN 0.601 nan 8.370 nan 0.000 0.458 143 A N 1.031 123.816 122.820 -0.057 0.000 2.366 143 A HA 0.420 4.740 4.320 0.000 0.000 0.249 143 A C 0.110 177.704 177.584 0.017 0.000 1.084 143 A CA -0.078 51.971 52.037 0.021 0.000 0.794 143 A CB 0.286 19.290 19.000 0.006 0.000 1.034 143 A HN 0.671 nan 8.150 nan 0.000 0.491 144 D N -1.419 119.002 120.400 0.035 0.000 3.009 144 D HA 0.495 5.135 4.640 0.000 0.000 0.318 144 D C 0.608 176.922 176.300 0.023 0.000 1.273 144 D CA 0.130 54.146 54.000 0.027 0.000 1.001 144 D CB 0.474 41.296 40.800 0.036 0.000 1.411 144 D HN 0.503 nan 8.370 nan 0.000 0.577 145 A N -1.041 121.792 122.820 0.022 0.000 2.070 145 A HA -0.125 4.195 4.320 0.000 0.000 0.220 145 A C 1.593 179.190 177.584 0.021 0.000 1.159 145 A CA 1.471 53.519 52.037 0.018 0.000 0.656 145 A CB -0.592 18.418 19.000 0.017 0.000 0.800 145 A HN 0.472 nan 8.150 nan 0.000 0.453 146 Q N -0.803 119.014 119.800 0.028 0.000 2.316 146 Q HA 0.136 4.476 4.340 0.000 0.000 0.235 146 Q C -0.579 175.438 176.000 0.028 0.000 0.863 146 Q CA -0.036 55.782 55.803 0.027 0.000 0.939 146 Q CB 0.386 29.140 28.738 0.027 0.000 1.108 146 Q HN 0.573 nan 8.270 nan 0.000 0.522 147 N N 1.252 119.974 118.700 0.038 0.000 2.443 147 N HA 0.081 4.821 4.740 0.000 0.000 0.269 147 N C 0.450 175.993 175.510 0.055 0.000 0.985 147 N CA 0.087 53.162 53.050 0.041 0.000 0.921 147 N CB 1.911 40.440 38.487 0.069 0.000 1.195 147 N HN 0.051 nan 8.380 nan 0.000 0.492 148 S N 1.150 116.896 115.700 0.076 0.000 2.447 148 S HA -0.062 4.408 4.470 0.000 0.000 0.233 148 S C 0.317 174.797 174.600 -0.199 0.000 1.006 148 S CA 0.944 59.144 58.200 -0.001 0.000 0.957 148 S CB -0.136 63.122 63.200 0.097 0.000 0.773 148 S HN 0.627 nan 8.310 nan 0.000 0.507 149 H N 0.518 119.618 119.070 0.050 0.000 2.946 149 H HA 0.627 5.183 4.556 0.001 0.000 0.365 149 H C -0.373 174.997 175.328 0.070 0.000 1.197 149 H CA -0.315 55.760 56.048 0.046 0.000 1.131 149 H CB 1.666 31.435 29.762 0.012 0.000 1.849 149 H HN 0.248 nan 8.280 nan 0.000 0.555 150 S N 0.651 116.446 115.700 0.160 0.000 2.617 150 S HA 0.536 5.007 4.470 0.000 0.000 0.269 150 S C -0.881 173.725 174.600 0.010 0.000 1.292 150 S CA -0.544 57.639 58.200 -0.029 0.000 1.010 150 S CB 0.454 63.669 63.200 0.026 0.000 0.944 150 S HN 0.667 nan 8.310 nan 0.000 0.536 151 Y N -2.581 117.490 120.300 -0.381 0.000 2.656 151 Y HA 0.739 5.289 4.550 0.000 0.000 0.334 151 Y C -1.034 174.575 175.900 -0.485 0.000 1.179 151 Y CA -1.701 56.167 58.100 -0.387 0.000 1.050 151 Y CB 0.662 38.811 38.460 -0.518 0.000 1.308 151 Y HN 0.928 nan 8.280 nan 0.000 0.456 152 C N 2.637 121.790 119.300 -0.245 0.000 2.535 152 C HA 0.788 5.248 4.460 0.000 0.000 0.319 152 C C -1.482 173.360 174.990 -0.246 0.000 1.171 152 C CA -0.776 58.105 59.018 -0.228 0.000 1.394 152 C CB -0.390 27.401 27.740 0.086 0.000 1.990 152 C HN 0.638 nan 8.230 nan 0.000 0.466 153 F N 3.721 123.606 119.950 -0.110 0.000 2.394 153 F HA 0.625 5.153 4.527 0.001 0.000 0.340 153 F C 0.437 176.208 175.800 -0.049 0.000 1.105 153 F CA -0.077 57.711 58.000 -0.353 0.000 1.124 153 F CB 1.000 39.536 39.000 -0.774 0.000 1.145 153 F HN 0.651 nan 8.300 nan 0.000 0.505 154 E N 3.279 123.640 120.200 0.268 0.000 2.331 154 E HA 0.619 4.969 4.350 0.000 0.000 0.275 154 E C -1.701 175.110 176.600 0.352 0.000 0.895 154 E CA -0.574 56.014 56.400 0.314 0.000 0.753 154 E CB 1.815 31.664 29.700 0.249 0.000 1.216 154 E HN 0.572 nan 8.360 nan 0.000 0.434 155 I N 5.105 125.888 120.570 0.354 0.000 2.418 155 I HA 0.360 4.530 4.170 0.000 0.000 0.287 155 I C -0.805 175.362 176.117 0.083 0.000 1.008 155 I CA -0.730 60.645 61.300 0.125 0.000 1.104 155 I CB 1.229 39.240 38.000 0.019 0.000 1.264 155 I HN 0.381 nan 8.210 nan 0.000 0.438 156 L N 6.189 127.412 121.223 -0.001 0.000 2.362 156 L HA 0.565 4.905 4.340 0.000 0.000 0.271 156 L C -0.432 176.597 176.870 0.265 0.000 1.002 156 L CA -0.675 54.245 54.840 0.133 0.000 0.818 156 L CB 2.107 44.198 42.059 0.054 0.000 1.298 156 L HN 0.533 nan 8.230 nan 0.000 0.420 157 E N 2.004 122.413 120.200 0.348 0.000 2.195 157 E HA 0.390 4.740 4.350 0.000 0.000 0.271 157 E C -0.943 175.816 176.600 0.265 0.000 0.923 157 E CA -0.974 55.601 56.400 0.291 0.000 0.790 157 E CB 2.786 32.562 29.700 0.127 0.000 1.155 157 E HN 0.366 nan 8.360 nan 0.000 0.402 158 R N 2.791 123.294 120.500 0.005 0.000 2.442 158 R HA 0.130 4.470 4.340 0.000 0.000 0.291 158 R C 0.212 176.336 176.300 -0.294 0.000 1.069 158 R CA -0.089 55.673 56.100 -0.562 0.000 1.022 158 R CB 0.517 30.372 30.300 -0.742 0.000 0.976 158 R HN 0.475 nan 8.270 nan 0.000 0.443 159 R N 0.000 120.321 120.500 -0.298 0.000 2.786 159 R HA 0.000 4.340 4.340 0.000 0.000 0.208 159 R CA 0.000 56.010 56.100 -0.149 0.000 0.921 159 R CB 0.000 30.233 30.300 -0.112 0.000 0.687 159 R HN 0.000 nan 8.270 nan 0.000 0.535