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 2a9w_1_D DATA FIRST_RESID 2 DATA SEQUENCE KQYLELMQKV LDEGTQKNDR TGTGTLSIFG HQMRFNLQDG FPLVTTKRCH DATA SEQUENCE LRSIIHELLW FLQGDTNIAY LHENNVTIWD EWADENGDLG PVYGKQWRAW DATA SEQUENCE PTPDGRHIDQ ITTVLNQLKN DPDSRRIIVS AWNVGELDKM ALAPCHAFFQ DATA SEQUENCE FYVADGKLSC QLYQRSCDVF LGLPFNIASY ALLVHMMAQQ CDLEVGDFVW DATA SEQUENCE TGGDTHLYSN HMDQTHLQLS REPRPLPKLI IKRKPESIFD YRFEDFEIEG DATA SEQUENCE YDPHPGIKAP VAI 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.642 176.600 0.071 0.000 0.988 2 K CA 0.000 56.336 56.287 0.081 0.000 0.838 2 K CB 0.000 32.532 32.500 0.053 0.000 1.064 3 Q N 0.261 120.106 119.800 0.075 0.000 2.096 3 Q HA -0.162 4.180 4.340 0.003 0.000 0.204 3 Q C 1.722 177.774 176.000 0.087 0.000 0.982 3 Q CA 2.349 58.164 55.803 0.019 0.000 0.850 3 Q CB -0.436 28.196 28.738 -0.177 0.000 0.901 3 Q HN 0.429 nan 8.270 nan 0.000 0.422 4 Y N 0.722 121.048 120.300 0.043 0.000 2.145 4 Y HA -0.161 4.391 4.550 0.003 0.000 0.286 4 Y C 1.643 177.510 175.900 -0.056 0.000 1.145 4 Y CA 1.341 59.427 58.100 -0.022 0.000 1.148 4 Y CB -0.153 38.296 38.460 -0.018 0.000 0.981 4 Y HN 0.037 nan 8.280 nan 0.000 0.507 5 L N -0.184 120.991 121.223 -0.080 0.000 2.093 5 L HA -0.193 4.149 4.340 0.003 0.000 0.208 5 L C 2.341 179.120 176.870 -0.152 0.000 1.085 5 L CA 1.620 56.363 54.840 -0.162 0.000 0.755 5 L CB -0.579 41.463 42.059 -0.027 0.000 0.904 5 L HN 0.257 nan 8.230 nan 0.000 0.435 6 E N 0.105 120.253 120.200 -0.086 0.000 2.077 6 E HA -0.269 4.083 4.350 0.003 0.000 0.193 6 E C 2.093 178.623 176.600 -0.117 0.000 0.989 6 E CA 1.237 57.600 56.400 -0.063 0.000 0.800 6 E CB -0.143 29.550 29.700 -0.012 0.000 0.746 6 E HN 0.252 nan 8.360 nan 0.000 0.452 7 L N 0.672 121.774 121.223 -0.203 0.000 2.056 7 L HA -0.133 4.209 4.340 0.003 0.000 0.207 7 L C 2.268 178.941 176.870 -0.329 0.000 1.078 7 L CA 1.635 56.252 54.840 -0.372 0.000 0.749 7 L CB -0.372 41.377 42.059 -0.517 0.000 0.901 7 L HN 0.151 nan 8.230 nan 0.000 0.433 8 M N -1.073 118.304 119.600 -0.371 0.000 2.080 8 M HA -0.285 4.197 4.480 0.003 0.000 0.260 8 M C 2.318 178.517 176.300 -0.167 0.000 1.068 8 M CA 2.174 57.289 55.300 -0.308 0.000 1.109 8 M CB -0.131 32.231 32.600 -0.396 0.000 1.342 8 M HN 0.431 nan 8.290 nan 0.000 0.405 9 Q N 0.464 120.185 119.800 -0.132 0.000 2.119 9 Q HA -0.212 4.130 4.340 0.003 0.000 0.201 9 Q C 1.832 177.800 176.000 -0.053 0.000 0.972 9 Q CA 1.923 57.688 55.803 -0.063 0.000 0.847 9 Q CB -0.131 28.581 28.738 -0.042 0.000 0.903 9 Q HN 0.394 nan 8.270 nan 0.000 0.433 10 K N -0.930 119.424 120.400 -0.077 0.000 2.057 10 K HA -0.077 4.245 4.320 0.003 0.000 0.207 10 K C 1.754 178.326 176.600 -0.047 0.000 1.049 10 K CA 1.455 57.711 56.287 -0.051 0.000 0.931 10 K CB -0.415 32.047 32.500 -0.063 0.000 0.714 10 K HN 0.142 nan 8.250 nan 0.000 0.440 11 V N 1.082 120.948 119.914 -0.080 0.000 2.343 11 V HA -0.235 3.886 4.120 0.003 0.000 0.247 11 V C 2.270 178.348 176.094 -0.026 0.000 1.051 11 V CA 1.739 64.008 62.300 -0.052 0.000 1.036 11 V CB -0.428 31.353 31.823 -0.071 0.000 0.654 11 V HN 0.293 nan 8.190 nan 0.000 0.451 12 L N -0.236 120.969 121.223 -0.029 0.000 2.017 12 L HA -0.175 4.166 4.340 0.003 0.000 0.208 12 L C 2.400 179.277 176.870 0.012 0.000 1.073 12 L CA 1.687 56.525 54.840 -0.003 0.000 0.745 12 L CB -0.710 41.357 42.059 0.014 0.000 0.894 12 L HN 0.362 nan 8.230 nan 0.000 0.432 13 D N -0.196 120.209 120.400 0.007 0.000 2.123 13 D HA -0.130 4.512 4.640 0.003 0.000 0.200 13 D C 1.746 178.053 176.300 0.013 0.000 0.976 13 D CA 1.239 55.247 54.000 0.012 0.000 0.831 13 D CB 0.080 40.885 40.800 0.009 0.000 0.974 13 D HN 0.474 nan 8.370 nan 0.000 0.469 14 E N 0.253 120.460 120.200 0.012 0.000 2.511 14 E HA 0.223 4.575 4.350 0.003 0.000 0.209 14 E C 1.085 177.699 176.600 0.023 0.000 0.986 14 E CA -0.256 56.156 56.400 0.019 0.000 0.974 14 E CB 0.849 30.564 29.700 0.026 0.000 1.030 14 E HN 0.002 nan 8.360 nan 0.000 0.490 15 G N 1.321 110.131 108.800 0.016 0.000 2.484 15 G HA2 0.093 4.055 3.960 0.003 0.000 0.235 15 G HA3 0.093 4.055 3.960 0.003 0.000 0.235 15 G C -0.142 174.769 174.900 0.018 0.000 1.282 15 G CA 0.043 45.155 45.100 0.020 0.000 0.857 15 G HN -0.089 nan 8.290 nan 0.000 0.571 16 T N 2.408 116.974 114.554 0.020 0.000 2.859 16 T HA 0.273 4.625 4.350 0.003 0.000 0.281 16 T C 0.109 174.809 174.700 -0.000 0.000 1.005 16 T CA -0.485 61.622 62.100 0.011 0.000 1.025 16 T CB 1.457 70.333 68.868 0.014 0.000 0.977 16 T HN 0.435 nan 8.240 nan 0.000 0.458 17 Q N 2.746 122.544 119.800 -0.004 0.000 2.271 17 Q HA 0.252 4.594 4.340 0.003 0.000 0.273 17 Q C -0.222 175.767 176.000 -0.019 0.000 1.051 17 Q CA 0.616 56.411 55.803 -0.012 0.000 0.901 17 Q CB 0.662 29.396 28.738 -0.007 0.000 1.174 17 Q HN 0.506 nan 8.270 nan 0.000 0.385 18 K N 2.226 122.605 120.400 -0.034 0.000 2.542 18 K HA 0.245 4.567 4.320 0.003 0.000 0.259 18 K C -1.168 175.398 176.600 -0.057 0.000 0.932 18 K CA -0.701 55.560 56.287 -0.043 0.000 0.820 18 K CB 1.271 33.741 32.500 -0.050 0.000 1.345 18 K HN 0.633 nan 8.250 nan 0.000 0.432 19 N N 0.890 119.566 118.700 -0.040 0.000 2.492 19 N HA 0.235 4.977 4.740 0.003 0.000 0.289 19 N C -0.750 174.739 175.510 -0.035 0.000 1.133 19 N CA -0.490 52.543 53.050 -0.027 0.000 0.961 19 N CB 1.176 39.659 38.487 -0.007 0.000 1.186 19 N HN 0.511 nan 8.380 nan 0.000 0.493 20 D N -0.509 119.887 120.400 -0.006 0.000 2.567 20 D HA 0.216 4.858 4.640 0.003 0.000 0.275 20 D C -0.248 176.076 176.300 0.040 0.000 1.195 20 D CA -0.620 53.386 54.000 0.009 0.000 1.087 20 D CB 0.277 41.127 40.800 0.082 0.000 1.165 20 D HN 0.259 nan 8.370 nan 0.000 0.609 21 R N 0.200 120.738 120.500 0.064 0.000 3.253 21 R HA 0.022 4.364 4.340 0.003 0.000 0.319 21 R C 0.421 176.753 176.300 0.054 0.000 1.047 21 R CA 0.549 56.688 56.100 0.065 0.000 0.970 21 R CB -2.194 28.161 30.300 0.092 0.000 1.000 21 R HN 0.734 nan 8.270 nan 0.000 0.423 22 T N -0.163 114.414 114.554 0.039 0.000 3.580 22 T HA -0.226 4.126 4.350 0.003 0.000 0.376 22 T C 0.703 175.421 174.700 0.030 0.000 0.765 22 T CA 1.303 63.420 62.100 0.029 0.000 1.870 22 T CB -0.927 67.957 68.868 0.026 0.000 1.788 22 T HN 0.817 nan 8.240 nan 0.000 0.692 23 G N -0.380 108.443 108.800 0.039 0.000 3.310 23 G HA2 0.569 4.530 3.960 0.003 0.000 0.174 23 G HA3 0.569 4.530 3.960 0.003 0.000 0.174 23 G C -0.317 174.611 174.900 0.047 0.000 1.097 23 G CA 0.134 45.257 45.100 0.037 0.000 0.795 23 G HN 0.480 nan 8.290 nan 0.000 0.670 24 T N 1.099 115.695 114.554 0.069 0.000 2.916 24 T HA 0.468 4.820 4.350 0.003 0.000 0.303 24 T C 0.879 175.663 174.700 0.139 0.000 1.025 24 T CA 0.473 62.633 62.100 0.100 0.000 1.142 24 T CB 0.943 69.871 68.868 0.100 0.000 0.947 24 T HN 0.730 nan 8.240 nan 0.000 0.544 25 G N 1.775 110.618 108.800 0.072 0.000 2.606 25 G HA2 0.528 4.490 3.960 0.003 0.000 0.252 25 G HA3 0.528 4.490 3.960 0.003 0.000 0.252 25 G C 0.057 174.948 174.900 -0.016 0.000 1.206 25 G CA -0.407 44.705 45.100 0.020 0.000 0.861 25 G HN 0.932 nan 8.290 nan 0.000 0.561 26 T N -2.338 112.159 114.554 -0.094 0.000 2.816 26 T HA 0.620 4.972 4.350 0.003 0.000 0.299 26 T C -0.805 173.841 174.700 -0.090 0.000 1.230 26 T CA -0.916 61.081 62.100 -0.170 0.000 1.007 26 T CB 1.427 70.065 68.868 -0.383 0.000 1.289 26 T HN 0.365 nan 8.240 nan 0.000 0.508 27 L N 1.865 123.050 121.223 -0.064 0.000 2.313 27 L HA 0.748 5.090 4.340 0.003 0.000 0.283 27 L C -0.096 176.778 176.870 0.006 0.000 1.013 27 L CA -0.691 54.136 54.840 -0.022 0.000 0.816 27 L CB 1.797 43.847 42.059 -0.015 0.000 1.236 27 L HN 0.937 nan 8.230 nan 0.000 0.419 28 S N 4.379 120.095 115.700 0.026 0.000 2.569 28 S HA 0.805 5.277 4.470 0.003 0.000 0.280 28 S C -0.829 173.822 174.600 0.085 0.000 1.111 28 S CA -0.643 57.603 58.200 0.077 0.000 0.887 28 S CB 1.671 64.923 63.200 0.087 0.000 1.095 28 S HN 0.511 nan 8.310 nan 0.000 0.476 29 I N 0.212 120.851 120.570 0.116 0.000 3.002 29 I HA 0.809 4.981 4.170 0.003 0.000 0.310 29 I C -1.629 174.626 176.117 0.231 0.000 1.087 29 I CA -1.140 60.241 61.300 0.136 0.000 1.017 29 I CB 1.973 40.026 38.000 0.088 0.000 1.226 29 I HN 0.603 nan 8.210 nan 0.000 0.443 30 F N 2.626 122.608 119.950 0.053 0.000 2.507 30 F HA 0.758 5.287 4.527 0.003 0.000 0.328 30 F C 0.244 176.075 175.800 0.051 0.000 1.136 30 F CA -0.246 57.784 58.000 0.051 0.000 0.930 30 F CB 1.476 40.501 39.000 0.041 0.000 1.166 30 F HN 0.961 nan 8.300 nan 0.000 0.436 31 G N 5.383 113.852 108.800 -0.551 0.000 3.313 31 G HA2 0.021 3.983 3.960 0.003 0.000 0.563 31 G HA3 0.021 3.983 3.960 0.003 0.000 0.563 31 G C -1.510 173.321 174.900 -0.116 0.000 1.037 31 G CA -0.170 44.650 45.100 -0.466 0.000 0.848 31 G HN 1.214 nan 8.290 nan 0.000 0.416 32 H N 1.530 120.489 119.070 -0.186 0.000 3.037 32 H HA 0.765 5.323 4.556 0.003 0.000 0.355 32 H C -1.012 174.293 175.328 -0.038 0.000 1.263 32 H CA -0.412 55.608 56.048 -0.045 0.000 1.129 32 H CB 2.560 32.369 29.762 0.079 0.000 1.861 32 H HN 0.773 nan 8.280 nan 0.000 0.546 33 Q N 3.372 122.865 119.800 -0.512 0.000 2.309 33 Q HA 0.482 4.824 4.340 0.003 0.000 0.273 33 Q C -1.711 174.146 176.000 -0.239 0.000 1.040 33 Q CA -0.673 54.998 55.803 -0.220 0.000 0.834 33 Q CB 2.375 30.958 28.738 -0.258 0.000 1.345 33 Q HN 0.619 nan 8.270 nan 0.000 0.414 34 M N 2.253 121.845 119.600 -0.013 0.000 2.591 34 M HA 0.596 5.078 4.480 0.003 0.000 0.306 34 M C -0.966 175.132 176.300 -0.336 0.000 1.190 34 M CA -0.788 54.407 55.300 -0.175 0.000 0.889 34 M CB 2.822 35.347 32.600 -0.125 0.000 1.728 34 M HN 0.525 nan 8.290 nan 0.000 0.458 35 R N 1.478 121.666 120.500 -0.521 0.000 2.561 35 R HA 0.664 5.006 4.340 0.003 0.000 0.297 35 R C -2.165 173.784 176.300 -0.586 0.000 0.969 35 R CA -0.352 55.498 56.100 -0.417 0.000 0.879 35 R CB 1.337 31.495 30.300 -0.237 0.000 1.178 35 R HN 0.597 nan 8.270 nan 0.000 0.445 36 F N 2.743 122.699 119.950 0.010 0.000 2.445 36 F HA 0.304 4.834 4.527 0.003 0.000 0.348 36 F C 0.327 176.166 175.800 0.064 0.000 1.125 36 F CA -0.718 57.313 58.000 0.053 0.000 0.983 36 F CB 1.662 40.725 39.000 0.104 0.000 1.198 36 F HN 0.481 nan 8.300 nan 0.000 0.436 37 N N 4.412 123.218 118.700 0.176 0.000 2.399 37 N HA 0.158 4.900 4.740 0.003 0.000 0.259 37 N C 0.916 176.522 175.510 0.160 0.000 1.160 37 N CA -0.221 52.909 53.050 0.134 0.000 0.946 37 N CB 0.632 39.170 38.487 0.084 0.000 1.156 37 N HN 0.747 nan 8.380 nan 0.000 0.489 38 L N 2.403 123.722 121.223 0.161 0.000 2.549 38 L HA -0.138 4.204 4.340 0.003 0.000 0.230 38 L C 2.138 179.103 176.870 0.159 0.000 1.162 38 L CA 0.573 55.510 54.840 0.161 0.000 0.834 38 L CB -0.243 41.882 42.059 0.110 0.000 0.947 38 L HN 0.655 nan 8.230 nan 0.000 0.452 39 Q N -0.139 119.733 119.800 0.120 0.000 2.378 39 Q HA -0.113 4.229 4.340 0.003 0.000 0.205 39 Q C 1.273 177.338 176.000 0.107 0.000 0.954 39 Q CA 0.917 56.784 55.803 0.107 0.000 0.901 39 Q CB 0.168 28.954 28.738 0.080 0.000 0.981 39 Q HN 0.350 nan 8.270 nan 0.000 0.483 40 D N -0.623 119.844 120.400 0.112 0.000 2.340 40 D HA 0.233 4.875 4.640 0.003 0.000 0.220 40 D C 0.230 176.597 176.300 0.112 0.000 1.039 40 D CA 1.006 55.067 54.000 0.101 0.000 0.866 40 D CB 0.548 41.406 40.800 0.097 0.000 0.913 40 D HN 0.257 nan 8.370 nan 0.000 0.523 41 G N 0.417 109.299 108.800 0.137 0.000 2.375 41 G HA2 -0.060 3.902 3.960 0.003 0.000 0.663 41 G HA3 -0.060 3.902 3.960 0.003 0.000 0.663 41 G C -1.301 173.697 174.900 0.164 0.000 1.391 41 G CA -1.182 44.006 45.100 0.147 0.000 0.949 41 G HN 0.023 nan 8.290 nan 0.000 0.646 42 F N 3.529 123.485 119.950 0.010 0.000 2.504 42 F HA 0.510 5.038 4.527 0.003 0.000 0.369 42 F C -1.084 174.659 175.800 -0.096 0.000 1.082 42 F CA -1.774 56.194 58.000 -0.054 0.000 1.216 42 F CB 1.204 40.106 39.000 -0.164 0.000 1.108 42 F HN 0.221 nan 8.300 nan 0.000 0.554 43 P HA 0.034 nan 4.420 nan 0.000 0.235 43 P C -0.882 176.048 177.300 -0.617 0.000 1.765 43 P CA 0.068 62.808 63.100 -0.599 0.000 1.034 43 P CB 0.147 31.349 31.700 -0.829 0.000 1.984 44 L N 4.480 125.512 121.223 -0.319 0.000 2.280 44 L HA 0.205 4.546 4.340 0.003 0.000 0.287 44 L C 0.308 177.099 176.870 -0.132 0.000 1.023 44 L CA -0.976 53.710 54.840 -0.257 0.000 0.819 44 L CB 1.474 43.383 42.059 -0.251 0.000 1.212 44 L HN 0.035 nan 8.230 nan 0.000 0.420 45 V N 2.334 122.128 119.914 -0.200 0.000 2.790 45 V HA 0.103 4.225 4.120 0.003 0.000 0.304 45 V C 1.063 177.217 176.094 0.100 0.000 1.142 45 V CA 0.903 63.127 62.300 -0.128 0.000 1.282 45 V CB 0.052 31.687 31.823 -0.313 0.000 0.877 45 V HN 1.006 nan 8.190 nan 0.000 0.504 46 T N -0.949 113.675 114.554 0.116 0.000 2.985 46 T HA 0.028 4.380 4.350 0.003 0.000 0.254 46 T C 1.261 176.065 174.700 0.173 0.000 1.021 46 T CA 0.532 62.715 62.100 0.139 0.000 0.957 46 T CB -0.276 68.662 68.868 0.117 0.000 1.047 46 T HN 1.048 nan 8.240 nan 0.000 0.511 47 T N 0.575 115.220 114.554 0.151 0.000 3.160 47 T HA 0.219 4.571 4.350 0.003 0.000 0.257 47 T C 0.348 175.090 174.700 0.071 0.000 1.147 47 T CA -0.135 62.037 62.100 0.121 0.000 1.064 47 T CB -0.661 68.230 68.868 0.039 0.000 0.949 47 T HN 0.824 nan 8.240 nan 0.000 0.526 48 K N -0.244 120.194 120.400 0.063 0.000 2.589 48 K HA 0.361 4.683 4.320 0.003 0.000 0.265 48 K C -1.264 175.333 176.600 -0.004 0.000 0.935 48 K CA -1.072 55.227 56.287 0.022 0.000 0.850 48 K CB 1.416 33.892 32.500 -0.040 0.000 1.372 48 K HN -0.008 nan 8.250 nan 0.000 0.420 49 R N 2.220 122.700 120.500 -0.032 0.000 2.442 49 R HA 0.263 4.605 4.340 0.003 0.000 0.291 49 R C -0.710 175.511 176.300 -0.132 0.000 1.069 49 R CA -0.140 55.920 56.100 -0.065 0.000 1.022 49 R CB 0.099 30.329 30.300 -0.116 0.000 0.976 49 R HN 0.802 nan 8.270 nan 0.000 0.443 50 C N 3.387 122.655 119.300 -0.053 0.000 2.498 50 C HA 0.585 5.047 4.460 0.003 0.000 0.316 50 C C -0.676 174.171 174.990 -0.238 0.000 1.209 50 C CA -1.237 57.671 59.018 -0.184 0.000 1.518 50 C CB 1.232 28.894 27.740 -0.129 0.000 2.147 50 C HN 0.762 nan 8.230 nan 0.000 0.483 51 H N 2.123 121.197 119.070 0.007 0.000 2.467 51 H HA 0.381 4.939 4.556 0.003 0.000 0.326 51 H C 0.437 175.705 175.328 -0.100 0.000 1.094 51 H CA -0.503 55.538 56.048 -0.012 0.000 1.253 51 H CB 1.844 31.626 29.762 0.033 0.000 1.439 51 H HN 0.746 nan 8.280 nan 0.000 0.479 52 L N 1.891 123.104 121.223 -0.017 0.000 2.529 52 L HA 0.083 4.425 4.340 0.003 0.000 0.223 52 L C 2.667 179.500 176.870 -0.062 0.000 1.113 52 L CA 0.196 54.944 54.840 -0.154 0.000 0.861 52 L CB 0.001 41.906 42.059 -0.257 0.000 1.012 52 L HN 0.496 nan 8.230 nan 0.000 0.461 53 R N 0.234 120.797 120.500 0.105 0.000 2.115 53 R HA -0.211 4.131 4.340 0.003 0.000 0.239 53 R C 2.281 178.737 176.300 0.261 0.000 1.133 53 R CA 2.286 58.559 56.100 0.289 0.000 0.935 53 R CB -0.165 30.266 30.300 0.219 0.000 0.853 53 R HN 0.187 nan 8.270 nan 0.000 0.433 54 S N 0.323 116.123 115.700 0.167 0.000 2.383 54 S HA -0.063 4.409 4.470 0.003 0.000 0.227 54 S C 1.892 176.570 174.600 0.130 0.000 1.026 54 S CA 1.204 59.521 58.200 0.195 0.000 0.981 54 S CB -0.155 63.185 63.200 0.235 0.000 0.818 54 S HN 0.304 nan 8.310 nan 0.000 0.472 55 I N 1.279 121.757 120.570 -0.153 0.000 2.179 55 I HA -0.197 3.975 4.170 0.003 0.000 0.242 55 I C 2.020 178.011 176.117 -0.210 0.000 1.088 55 I CA 1.257 62.294 61.300 -0.439 0.000 1.357 55 I CB -0.410 37.124 38.000 -0.778 0.000 1.051 55 I HN 0.256 nan 8.210 nan 0.000 0.409 56 I N -0.162 120.294 120.570 -0.190 0.000 2.142 56 I HA -0.312 3.860 4.170 0.003 0.000 0.240 56 I C 2.676 178.797 176.117 0.007 0.000 1.078 56 I CA 1.322 62.479 61.300 -0.240 0.000 1.343 56 I CB -0.730 37.045 38.000 -0.376 0.000 1.046 56 I HN 0.293 nan 8.210 nan 0.000 0.405 57 H N 0.463 119.667 119.070 0.223 0.000 2.352 57 H HA -0.206 4.352 4.556 0.004 0.000 0.299 57 H C 2.121 177.590 175.328 0.236 0.000 1.097 57 H CA 1.702 57.923 56.048 0.287 0.000 1.311 57 H CB -0.237 29.599 29.762 0.123 0.000 1.377 57 H HN 0.447 nan 8.280 nan 0.000 0.504 58 E N 0.389 120.715 120.200 0.209 0.000 2.077 58 E HA -0.148 4.204 4.350 0.003 0.000 0.193 58 E C 2.233 178.707 176.600 -0.209 0.000 0.989 58 E CA 0.623 57.039 56.400 0.026 0.000 0.800 58 E CB -0.007 29.723 29.700 0.049 0.000 0.746 58 E HN 0.160 nan 8.360 nan 0.000 0.452 59 L N 0.973 122.140 121.223 -0.094 0.000 2.056 59 L HA -0.136 4.206 4.340 0.003 0.000 0.207 59 L C 2.170 179.129 176.870 0.148 0.000 1.078 59 L CA 1.459 56.306 54.840 0.012 0.000 0.749 59 L CB -0.410 41.632 42.059 -0.028 0.000 0.901 59 L HN 0.203 nan 8.230 nan 0.000 0.433 60 L N -2.106 119.220 121.223 0.171 0.000 2.083 60 L HA -0.234 4.108 4.340 0.003 0.000 0.209 60 L C 2.379 179.359 176.870 0.182 0.000 1.083 60 L CA 1.520 56.489 54.840 0.214 0.000 0.752 60 L CB -0.784 41.433 42.059 0.263 0.000 0.899 60 L HN 0.519 nan 8.230 nan 0.000 0.433 61 W N 0.688 121.971 121.300 -0.028 0.000 2.379 61 W HA -0.199 4.461 4.660 0.001 0.000 0.307 61 W C 2.267 178.794 176.519 0.014 0.000 1.200 61 W CA 1.132 58.430 57.345 -0.078 0.000 1.297 61 W CB -0.363 29.108 29.460 0.018 0.000 1.140 61 W HN -0.032 nan 8.180 nan 0.000 0.507 62 F N 0.721 120.637 119.950 -0.058 0.000 2.095 62 F HA -0.219 4.310 4.527 0.003 0.000 0.298 62 F C 2.336 178.047 175.800 -0.148 0.000 1.104 62 F CA 1.537 59.282 58.000 -0.425 0.000 1.232 62 F CB -1.564 37.054 39.000 -0.637 0.000 0.987 62 F HN -0.145 nan 8.300 nan 0.000 0.475 63 L N -0.595 120.842 121.223 0.357 0.000 2.191 63 L HA -0.207 4.134 4.340 0.003 0.000 0.212 63 L C 2.295 179.378 176.870 0.356 0.000 1.103 63 L CA 0.897 56.030 54.840 0.489 0.000 0.769 63 L CB -0.576 41.775 42.059 0.487 0.000 0.908 63 L HN 0.161 nan 8.230 nan 0.000 0.438 64 Q N -0.320 119.561 119.800 0.135 0.000 2.389 64 Q HA 0.017 4.359 4.340 0.003 0.000 0.204 64 Q C 1.839 177.788 176.000 -0.084 0.000 0.944 64 Q CA 0.934 56.738 55.803 0.002 0.000 0.908 64 Q CB 0.200 28.904 28.738 -0.056 0.000 1.002 64 Q HN 0.580 nan 8.270 nan 0.000 0.493 65 G N 1.369 110.105 108.800 -0.108 0.000 2.184 65 G HA2 -0.260 3.702 3.960 0.003 0.000 0.264 65 G HA3 -0.260 3.702 3.960 0.003 0.000 0.264 65 G C 0.008 174.770 174.900 -0.230 0.000 0.975 65 G CA 0.478 45.491 45.100 -0.145 0.000 0.642 65 G HN 0.384 nan 8.290 nan 0.000 0.536 66 D N 0.987 121.227 120.400 -0.266 0.000 2.295 66 D HA 0.470 5.112 4.640 0.003 0.000 0.248 66 D C 1.726 177.819 176.300 -0.343 0.000 1.154 66 D CA 0.533 54.412 54.000 -0.202 0.000 0.857 66 D CB 0.937 41.699 40.800 -0.063 0.000 1.117 66 D HN 0.254 nan 8.370 nan 0.000 0.468 67 T N 0.662 115.072 114.554 -0.240 0.000 3.188 67 T HA 0.104 4.456 4.350 0.003 0.000 0.250 67 T C 0.653 175.425 174.700 0.120 0.000 1.077 67 T CA -0.631 61.335 62.100 -0.222 0.000 0.967 67 T CB -0.332 68.400 68.868 -0.226 0.000 1.006 67 T HN 0.242 nan 8.240 nan 0.000 0.552 68 N N 1.422 120.230 118.700 0.179 0.000 2.518 68 N HA 0.348 5.090 4.740 0.003 0.000 0.283 68 N C 1.110 176.791 175.510 0.284 0.000 1.119 68 N CA -0.809 52.347 53.050 0.176 0.000 0.983 68 N CB 0.753 39.303 38.487 0.104 0.000 1.139 68 N HN 0.382 nan 8.380 nan 0.000 0.465 69 I N 0.695 121.299 120.570 0.057 0.000 3.550 69 I HA 0.178 4.350 4.170 0.003 0.000 0.295 69 I C 1.437 177.375 176.117 -0.300 0.000 1.291 69 I CA 0.047 61.212 61.300 -0.225 0.000 1.298 69 I CB -0.394 37.351 38.000 -0.425 0.000 1.026 69 I HN 0.442 nan 8.210 nan 0.000 0.491 70 A N 2.103 124.880 122.820 -0.073 0.000 1.873 70 A HA -0.314 4.008 4.320 0.003 0.000 0.218 70 A C 2.297 179.891 177.584 0.018 0.000 1.193 70 A CA 2.231 54.264 52.037 -0.006 0.000 0.629 70 A CB -1.243 17.801 19.000 0.073 0.000 0.826 70 A HN 0.703 nan 8.150 nan 0.000 0.447 71 Y N 0.574 120.868 120.300 -0.011 0.000 2.207 71 Y HA -0.171 4.380 4.550 0.002 0.000 0.287 71 Y C 1.923 177.736 175.900 -0.145 0.000 1.156 71 Y CA 1.828 59.922 58.100 -0.011 0.000 1.182 71 Y CB -0.307 38.231 38.460 0.130 0.000 0.979 71 Y HN 0.230 nan 8.280 nan 0.000 0.521 72 L N -0.884 120.077 121.223 -0.437 0.000 2.056 72 L HA -0.257 4.085 4.340 0.003 0.000 0.207 72 L C 2.458 179.128 176.870 -0.332 0.000 1.078 72 L CA 1.813 56.321 54.840 -0.553 0.000 0.749 72 L CB -0.872 40.839 42.059 -0.579 0.000 0.901 72 L HN 0.356 nan 8.230 nan 0.000 0.433 73 H N -0.169 118.725 119.070 -0.293 0.000 2.387 73 H HA -0.152 4.406 4.556 0.002 0.000 0.299 73 H C 2.084 177.271 175.328 -0.235 0.000 1.090 73 H CA 1.003 56.923 56.048 -0.212 0.000 1.332 73 H CB 0.239 29.929 29.762 -0.121 0.000 1.386 73 H HN 0.415 nan 8.280 nan 0.000 0.516 74 E N 0.513 120.638 120.200 -0.126 0.000 2.267 74 E HA -0.147 4.205 4.350 0.003 0.000 0.197 74 E C 0.766 177.203 176.600 -0.273 0.000 0.998 74 E CA 0.959 57.261 56.400 -0.164 0.000 0.830 74 E CB -0.021 29.602 29.700 -0.127 0.000 0.751 74 E HN 0.526 nan 8.360 nan 0.000 0.491 75 N N 0.421 118.850 118.700 -0.451 0.000 2.238 75 N HA 0.075 4.817 4.740 0.003 0.000 0.222 75 N C -0.661 174.585 175.510 -0.440 0.000 1.133 75 N CA -0.087 52.628 53.050 -0.559 0.000 0.854 75 N CB 0.349 38.183 38.487 -1.089 0.000 1.041 75 N HN 0.086 nan 8.380 nan 0.000 0.510 76 N N 0.319 118.844 118.700 -0.293 0.000 2.725 76 N HA -0.184 4.558 4.740 0.003 0.000 0.251 76 N C -1.292 174.105 175.510 -0.189 0.000 1.031 76 N CA -0.100 52.824 53.050 -0.210 0.000 0.720 76 N CB -0.492 37.888 38.487 -0.178 0.000 0.930 76 N HN -0.074 nan 8.380 nan 0.000 0.543 77 V N 1.798 121.591 119.914 -0.201 0.000 2.347 77 V HA 0.217 4.339 4.120 0.003 0.000 0.280 77 V C 1.305 177.385 176.094 -0.025 0.000 1.021 77 V CA 0.243 62.465 62.300 -0.130 0.000 0.847 77 V CB 1.326 33.028 31.823 -0.202 0.000 0.990 77 V HN 0.436 nan 8.190 nan 0.000 0.444 78 T N 1.065 115.626 114.554 0.013 0.000 3.092 78 T HA 0.126 4.478 4.350 0.003 0.000 0.258 78 T C 1.457 176.202 174.700 0.075 0.000 1.031 78 T CA 0.286 62.423 62.100 0.062 0.000 0.925 78 T CB -0.278 68.598 68.868 0.013 0.000 1.036 78 T HN 0.613 nan 8.240 nan 0.000 0.544 79 I N -3.280 117.327 120.570 0.061 0.000 2.700 79 I HA 0.123 4.295 4.170 0.003 0.000 0.261 79 I C 1.403 177.493 176.117 -0.046 0.000 1.219 79 I CA 0.854 62.152 61.300 -0.004 0.000 1.463 79 I CB -0.474 37.502 38.000 -0.041 0.000 1.092 79 I HN 0.192 nan 8.210 nan 0.000 0.452 80 W N 1.405 122.744 121.300 0.066 0.000 3.127 80 W HA 0.196 4.858 4.660 0.004 0.000 0.344 80 W C 1.545 178.171 176.519 0.179 0.000 1.151 80 W CA -0.339 57.113 57.345 0.178 0.000 1.765 80 W CB 0.095 29.578 29.460 0.040 0.000 1.085 80 W HN 0.045 nan 8.180 nan 0.000 0.596 81 D N 0.984 121.545 120.400 0.268 0.000 2.133 81 D HA -0.257 4.385 4.640 0.003 0.000 0.195 81 D C 1.936 178.297 176.300 0.102 0.000 0.997 81 D CA 1.943 56.064 54.000 0.202 0.000 0.840 81 D CB -0.447 40.449 40.800 0.159 0.000 0.947 81 D HN 0.456 nan 8.370 nan 0.000 0.452 82 E N -0.816 119.362 120.200 -0.036 0.000 2.333 82 E HA -0.167 4.185 4.350 0.003 0.000 0.198 82 E C 1.256 177.616 176.600 -0.400 0.000 1.007 82 E CA 0.696 56.922 56.400 -0.290 0.000 0.845 82 E CB -0.486 28.908 29.700 -0.511 0.000 0.766 82 E HN 0.470 nan 8.360 nan 0.000 0.507 83 W N 1.225 122.611 121.300 0.144 0.000 3.013 83 W HA 0.449 5.110 4.660 0.002 0.000 0.280 83 W C 0.728 177.364 176.519 0.195 0.000 1.249 83 W CA -0.158 57.301 57.345 0.190 0.000 1.577 83 W CB 0.486 30.129 29.460 0.304 0.000 1.057 83 W HN 0.001 nan 8.180 nan 0.000 0.613 84 A N 1.812 124.844 122.820 0.354 0.000 2.340 84 A HA 0.351 4.673 4.320 0.003 0.000 0.268 84 A C 0.111 177.786 177.584 0.152 0.000 1.100 84 A CA -0.299 51.881 52.037 0.239 0.000 0.803 84 A CB 0.022 19.130 19.000 0.181 0.000 1.043 84 A HN 0.221 nan 8.150 nan 0.000 0.488 85 D N 0.853 121.327 120.400 0.122 0.000 2.440 85 D HA 0.277 4.919 4.640 0.003 0.000 0.269 85 D C 0.528 176.870 176.300 0.071 0.000 1.249 85 D CA -0.245 53.806 54.000 0.085 0.000 1.055 85 D CB 0.069 40.913 40.800 0.073 0.000 1.104 85 D HN 0.443 nan 8.370 nan 0.000 0.561 86 E N -0.879 119.354 120.200 0.054 0.000 2.219 86 E HA -0.150 4.201 4.350 0.003 0.000 0.198 86 E C 1.085 177.715 176.600 0.051 0.000 0.998 86 E CA 1.097 57.526 56.400 0.048 0.000 0.818 86 E CB -0.320 29.401 29.700 0.035 0.000 0.741 86 E HN 0.348 nan 8.360 nan 0.000 0.477 87 N N -0.680 118.049 118.700 0.048 0.000 2.353 87 N HA 0.045 4.787 4.740 0.003 0.000 0.185 87 N C 0.802 176.339 175.510 0.046 0.000 1.098 87 N CA 0.901 53.977 53.050 0.044 0.000 0.872 87 N CB 1.084 39.593 38.487 0.036 0.000 0.970 87 N HN 0.303 nan 8.380 nan 0.000 0.467 88 G N 0.993 109.825 108.800 0.053 0.000 2.141 88 G HA2 -0.193 3.769 3.960 0.003 0.000 0.242 88 G HA3 -0.193 3.769 3.960 0.003 0.000 0.242 88 G C -0.492 174.438 174.900 0.050 0.000 0.982 88 G CA -0.182 44.937 45.100 0.031 0.000 0.662 88 G HN 0.246 nan 8.290 nan 0.000 0.527 89 D N -0.377 120.063 120.400 0.066 0.000 2.225 89 D HA 0.561 5.203 4.640 0.003 0.000 0.249 89 D C 1.324 177.683 176.300 0.098 0.000 1.052 89 D CA -0.284 53.757 54.000 0.069 0.000 0.909 89 D CB 1.509 42.335 40.800 0.044 0.000 1.186 89 D HN 0.133 nan 8.370 nan 0.000 0.431 90 L N 0.824 122.099 121.223 0.086 0.000 2.858 90 L HA 0.268 4.610 4.340 0.003 0.000 0.251 90 L C 1.148 178.038 176.870 0.034 0.000 1.149 90 L CA -0.056 54.849 54.840 0.108 0.000 0.955 90 L CB 0.263 42.379 42.059 0.095 0.000 1.289 90 L HN 0.642 nan 8.230 nan 0.000 0.542 91 G N 1.569 110.367 108.800 -0.003 0.000 2.760 91 G HA2 -0.187 3.775 3.960 0.003 0.000 0.246 91 G HA3 -0.187 3.775 3.960 0.003 0.000 0.246 91 G C -2.510 172.331 174.900 -0.098 0.000 1.359 91 G CA -0.500 44.574 45.100 -0.044 0.000 0.861 91 G HN 0.007 nan 8.290 nan 0.000 0.541 92 P HA 0.293 nan 4.420 nan 0.000 0.238 92 P C 1.030 178.195 177.300 -0.226 0.000 1.714 92 P CA 0.595 63.595 63.100 -0.167 0.000 0.908 92 P CB -0.541 31.060 31.700 -0.165 0.000 1.893 93 V N -2.105 117.655 119.914 -0.257 0.000 3.698 93 V HA 0.037 4.159 4.120 0.003 0.000 0.280 93 V C 1.583 177.448 176.094 -0.381 0.000 0.995 93 V CA -0.285 61.793 62.300 -0.370 0.000 1.000 93 V CB -1.035 30.568 31.823 -0.368 0.000 1.248 93 V HN 0.066 nan 8.190 nan 0.000 0.429 94 Y N 1.578 121.668 120.300 -0.349 0.000 1.987 94 Y HA -0.343 4.209 4.550 0.003 0.000 0.222 94 Y C 2.752 178.205 175.900 -0.745 0.000 1.222 94 Y CA 2.994 60.719 58.100 -0.625 0.000 1.007 94 Y CB -1.912 35.859 38.460 -1.149 0.000 0.811 94 Y HN 0.790 nan 8.280 nan 0.000 0.530 95 G N -0.815 107.619 108.800 -0.609 0.000 2.505 95 G HA2 -0.358 3.604 3.960 0.003 0.000 0.220 95 G HA3 -0.358 3.604 3.960 0.003 0.000 0.220 95 G C 1.709 176.506 174.900 -0.172 0.000 1.145 95 G CA 1.419 46.244 45.100 -0.458 0.000 0.761 95 G HN 0.366 nan 8.290 nan 0.000 0.571 96 K N -0.307 119.984 120.400 -0.181 0.000 2.097 96 K HA -0.076 4.246 4.320 0.003 0.000 0.205 96 K C 2.598 179.237 176.600 0.066 0.000 1.050 96 K CA 1.078 57.325 56.287 -0.068 0.000 0.938 96 K CB -0.081 32.352 32.500 -0.113 0.000 0.718 96 K HN 0.231 nan 8.250 nan 0.000 0.442 97 Q N -0.645 119.212 119.800 0.096 0.000 2.123 97 Q HA -0.131 4.211 4.340 0.003 0.000 0.199 97 Q C 1.903 178.211 176.000 0.513 0.000 0.966 97 Q CA 1.012 56.988 55.803 0.289 0.000 0.845 97 Q CB -0.371 28.531 28.738 0.273 0.000 0.907 97 Q HN 0.362 nan 8.270 nan 0.000 0.439 98 W N 1.379 122.798 121.300 0.198 0.000 2.358 98 W HA -0.101 4.561 4.660 0.004 0.000 0.303 98 W C 1.985 178.622 176.519 0.197 0.000 1.208 98 W CA 0.884 58.362 57.345 0.221 0.000 1.274 98 W CB -0.155 29.444 29.460 0.231 0.000 1.138 98 W HN 0.127 nan 8.180 nan 0.000 0.515 99 R N -1.413 119.324 120.500 0.395 0.000 2.307 99 R HA 0.356 4.698 4.340 0.003 0.000 0.200 99 R C 0.483 176.898 176.300 0.191 0.000 0.893 99 R CA 0.864 57.116 56.100 0.253 0.000 1.042 99 R CB -0.037 30.354 30.300 0.152 0.000 1.059 99 R HN 0.010 nan 8.270 nan 0.000 0.530 100 A N 0.367 123.321 122.820 0.224 0.000 3.339 100 A HA 0.109 4.431 4.320 0.003 0.000 0.219 100 A C -1.002 176.785 177.584 0.339 0.000 0.974 100 A CA -0.663 51.527 52.037 0.255 0.000 1.050 100 A CB -0.175 18.909 19.000 0.140 0.000 1.271 100 A HN 0.315 nan 8.150 nan 0.000 0.565 101 W N 3.615 124.983 121.300 0.114 0.000 2.417 101 W HA 0.220 4.881 4.660 0.003 0.000 0.332 101 W C -2.845 173.667 176.519 -0.011 0.000 1.413 101 W CA -1.249 56.132 57.345 0.059 0.000 1.299 101 W CB 0.598 30.087 29.460 0.048 0.000 1.304 101 W HN 0.316 nan 8.180 nan 0.000 0.565 102 P HA 0.055 nan 4.420 nan 0.000 0.281 102 P C -0.039 177.250 177.300 -0.018 0.000 1.252 102 P CA 0.217 63.202 63.100 -0.191 0.000 0.778 102 P CB 1.277 32.845 31.700 -0.219 0.000 0.895 103 T N 0.590 115.134 114.554 -0.017 0.000 2.927 103 T HA 0.414 4.766 4.350 0.003 0.000 0.281 103 T C -1.768 172.928 174.700 -0.006 0.000 0.998 103 T CA -1.997 60.150 62.100 0.078 0.000 1.019 103 T CB 0.408 69.307 68.868 0.053 0.000 1.061 103 T HN 0.095 nan 8.240 nan 0.000 0.518 104 P HA -0.012 nan 4.420 nan 0.000 0.220 104 P C 0.901 178.193 177.300 -0.013 0.000 1.148 104 P CA 0.772 63.871 63.100 -0.002 0.000 0.803 104 P CB 0.000 31.709 31.700 0.014 0.000 0.782 105 D N -1.951 118.442 120.400 -0.012 0.000 2.325 105 D HA 0.095 4.737 4.640 0.003 0.000 0.225 105 D C 1.256 177.543 176.300 -0.021 0.000 1.096 105 D CA 0.511 54.504 54.000 -0.012 0.000 0.844 105 D CB -0.479 40.318 40.800 -0.004 0.000 0.925 105 D HN 0.219 nan 8.370 nan 0.000 0.513 106 G N 0.712 109.481 108.800 -0.051 0.000 2.176 106 G HA2 -0.285 3.677 3.960 0.003 0.000 0.232 106 G HA3 -0.285 3.677 3.960 0.003 0.000 0.232 106 G C 0.366 175.208 174.900 -0.097 0.000 0.986 106 G CA -0.217 44.848 45.100 -0.058 0.000 0.643 106 G HN 0.417 nan 8.290 nan 0.000 0.522 107 R N -0.445 119.987 120.500 -0.113 0.000 2.546 107 R HA 0.673 5.015 4.340 0.003 0.000 0.266 107 R C -0.514 175.618 176.300 -0.280 0.000 1.086 107 R CA -0.495 55.560 56.100 -0.075 0.000 1.160 107 R CB 0.453 30.750 30.300 -0.005 0.000 1.138 107 R HN 0.443 nan 8.270 nan 0.000 0.567 108 H N 0.438 119.552 119.070 0.072 0.000 2.727 108 H HA 0.295 4.854 4.556 0.004 0.000 0.330 108 H C -0.698 174.692 175.328 0.103 0.000 0.986 108 H CA -0.528 55.579 56.048 0.098 0.000 1.251 108 H CB 1.011 30.810 29.762 0.060 0.000 1.493 108 H HN 0.166 nan 8.280 nan 0.000 0.515 109 I N 2.397 123.094 120.570 0.211 0.000 2.325 109 I HA 0.043 4.215 4.170 0.003 0.000 0.291 109 I C 0.433 176.649 176.117 0.165 0.000 1.019 109 I CA -0.528 60.857 61.300 0.141 0.000 1.302 109 I CB 0.828 38.855 38.000 0.043 0.000 1.401 109 I HN 0.658 nan 8.210 nan 0.000 0.485 110 D N 6.410 126.888 120.400 0.129 0.000 2.422 110 D HA 0.125 4.767 4.640 0.003 0.000 0.227 110 D C 0.998 177.376 176.300 0.129 0.000 1.190 110 D CA -0.028 54.062 54.000 0.149 0.000 0.905 110 D CB 0.754 41.632 40.800 0.131 0.000 1.034 110 D HN 0.458 nan 8.370 nan 0.000 0.507 111 Q N 2.740 122.620 119.800 0.133 0.000 2.230 111 Q HA -0.077 4.265 4.340 0.003 0.000 0.202 111 Q C 1.657 177.694 176.000 0.062 0.000 0.963 111 Q CA 0.560 56.393 55.803 0.050 0.000 0.866 111 Q CB 0.535 29.273 28.738 -0.000 0.000 0.931 111 Q HN 0.587 nan 8.270 nan 0.000 0.452 112 I N 0.522 121.190 120.570 0.162 0.000 2.202 112 I HA -0.200 3.972 4.170 0.003 0.000 0.242 112 I C 2.112 178.307 176.117 0.129 0.000 1.091 112 I CA 1.485 62.883 61.300 0.163 0.000 1.368 112 I CB -1.311 36.894 38.000 0.341 0.000 1.058 112 I HN 0.171 nan 8.210 nan 0.000 0.410 113 T N 0.672 115.363 114.554 0.228 0.000 2.788 113 T HA -0.140 4.212 4.350 0.003 0.000 0.268 113 T C 1.913 176.655 174.700 0.070 0.000 1.044 113 T CA 1.926 64.130 62.100 0.174 0.000 1.139 113 T CB -0.298 68.711 68.868 0.235 0.000 0.867 113 T HN 0.342 nan 8.240 nan 0.000 0.454 114 T N 1.813 116.400 114.554 0.055 0.000 2.684 114 T HA -0.103 4.249 4.350 0.003 0.000 0.267 114 T C 2.137 176.828 174.700 -0.015 0.000 1.036 114 T CA 1.076 63.182 62.100 0.010 0.000 1.148 114 T CB -0.597 68.265 68.868 -0.010 0.000 0.863 114 T HN 0.141 nan 8.240 nan 0.000 0.436 115 V N 1.318 121.216 119.914 -0.026 0.000 2.343 115 V HA -0.115 4.007 4.120 0.003 0.000 0.247 115 V C 2.475 178.506 176.094 -0.105 0.000 1.051 115 V CA 1.453 63.717 62.300 -0.060 0.000 1.036 115 V CB -0.604 31.177 31.823 -0.070 0.000 0.654 115 V HN 0.442 nan 8.190 nan 0.000 0.451 116 L N -0.177 120.987 121.223 -0.099 0.000 2.083 116 L HA -0.196 4.146 4.340 0.003 0.000 0.209 116 L C 2.235 179.067 176.870 -0.063 0.000 1.083 116 L CA 1.886 56.663 54.840 -0.106 0.000 0.752 116 L CB -0.734 41.269 42.059 -0.094 0.000 0.899 116 L HN 0.463 nan 8.230 nan 0.000 0.433 117 N N -0.719 117.961 118.700 -0.033 0.000 2.120 117 N HA -0.215 4.527 4.740 0.003 0.000 0.188 117 N C 1.838 177.330 175.510 -0.029 0.000 1.024 117 N CA 0.962 54.000 53.050 -0.021 0.000 0.852 117 N CB -0.029 38.455 38.487 -0.005 0.000 1.003 117 N HN 0.422 nan 8.380 nan 0.000 0.424 118 Q N 0.675 120.454 119.800 -0.035 0.000 2.079 118 Q HA -0.060 4.282 4.340 0.003 0.000 0.200 118 Q C 2.096 178.072 176.000 -0.040 0.000 0.974 118 Q CA 0.925 56.709 55.803 -0.032 0.000 0.840 118 Q CB -0.051 28.673 28.738 -0.024 0.000 0.898 118 Q HN 0.413 nan 8.270 nan 0.000 0.430 119 L N 0.552 121.737 121.223 -0.062 0.000 2.201 119 L HA -0.168 4.174 4.340 0.003 0.000 0.212 119 L C 2.464 179.300 176.870 -0.056 0.000 1.105 119 L CA 1.062 55.860 54.840 -0.070 0.000 0.775 119 L CB -0.254 41.734 42.059 -0.119 0.000 0.913 119 L HN 0.151 nan 8.230 nan 0.000 0.440 120 K N -0.285 120.086 120.400 -0.049 0.000 2.186 120 K HA -0.040 4.282 4.320 0.003 0.000 0.202 120 K C 1.491 178.074 176.600 -0.029 0.000 1.052 120 K CA 0.857 57.122 56.287 -0.037 0.000 0.965 120 K CB 0.300 32.781 32.500 -0.031 0.000 0.746 120 K HN 0.285 nan 8.250 nan 0.000 0.457 121 N N 0.066 118.750 118.700 -0.027 0.000 2.294 121 N HA -0.036 4.706 4.740 0.003 0.000 0.186 121 N C -0.482 175.014 175.510 -0.024 0.000 1.107 121 N CA 0.502 53.538 53.050 -0.022 0.000 0.884 121 N CB 0.858 39.335 38.487 -0.017 0.000 1.030 121 N HN 0.110 nan 8.380 nan 0.000 0.482 122 D N 0.336 120.720 120.400 -0.027 0.000 3.060 122 D HA 0.163 4.805 4.640 0.003 0.000 0.326 122 D C -1.894 174.386 176.300 -0.033 0.000 1.253 122 D CA -1.401 52.583 54.000 -0.027 0.000 0.737 122 D CB 0.858 41.645 40.800 -0.022 0.000 1.260 122 D HN -0.073 nan 8.370 nan 0.000 0.542 123 P HA -0.105 nan 4.420 nan 0.000 0.220 123 P C 0.381 177.635 177.300 -0.077 0.000 1.144 123 P CA 0.892 63.959 63.100 -0.055 0.000 0.800 123 P CB 0.474 32.137 31.700 -0.061 0.000 0.772 124 D N -0.474 119.884 120.400 -0.071 0.000 2.328 124 D HA 0.016 4.658 4.640 0.003 0.000 0.226 124 D C 0.765 177.040 176.300 -0.042 0.000 1.066 124 D CA 0.258 54.208 54.000 -0.085 0.000 0.861 124 D CB -0.071 40.687 40.800 -0.069 0.000 0.912 124 D HN 0.132 nan 8.370 nan 0.000 0.521 125 S N 0.353 116.039 115.700 -0.022 0.000 2.558 125 S HA 0.016 4.488 4.470 0.003 0.000 0.288 125 S C 1.053 175.670 174.600 0.028 0.000 1.318 125 S CA -0.094 58.105 58.200 -0.001 0.000 1.056 125 S CB 0.672 63.872 63.200 -0.001 0.000 0.853 125 S HN 0.092 nan 8.310 nan 0.000 0.505 126 R N 1.886 122.404 120.500 0.031 0.000 2.466 126 R HA 0.204 4.545 4.340 0.003 0.000 0.279 126 R C 0.639 176.961 176.300 0.036 0.000 0.976 126 R CA -0.008 56.125 56.100 0.055 0.000 1.081 126 R CB 0.116 30.442 30.300 0.044 0.000 1.215 126 R HN 0.659 nan 8.270 nan 0.000 0.546 127 R N -0.033 120.481 120.500 0.022 0.000 2.661 127 R HA 0.273 4.614 4.340 0.003 0.000 0.429 127 R C -0.640 175.663 176.300 0.005 0.000 1.044 127 R CA -0.326 55.772 56.100 -0.003 0.000 1.065 127 R CB 0.036 30.316 30.300 -0.033 0.000 1.377 127 R HN 0.040 nan 8.270 nan 0.000 0.600 128 I N 2.409 123.013 120.570 0.057 0.000 2.243 128 I HA 0.281 4.453 4.170 0.003 0.000 0.297 128 I C -0.269 175.918 176.117 0.118 0.000 1.161 128 I CA -0.126 61.232 61.300 0.097 0.000 1.298 128 I CB 0.169 38.270 38.000 0.167 0.000 1.475 128 I HN 0.250 nan 8.210 nan 0.000 0.561 129 I N 5.132 125.703 120.570 0.002 0.000 2.689 129 I HA 0.496 4.668 4.170 0.003 0.000 0.299 129 I C -0.652 175.329 176.117 -0.227 0.000 1.059 129 I CA -0.963 60.280 61.300 -0.095 0.000 1.055 129 I CB 2.854 40.790 38.000 -0.108 0.000 1.243 129 I HN -0.010 nan 8.210 nan 0.000 0.425 130 V N 3.434 123.063 119.914 -0.474 0.000 2.483 130 V HA 0.436 4.558 4.120 0.003 0.000 0.297 130 V C -0.463 175.405 176.094 -0.376 0.000 1.027 130 V CA -0.448 61.483 62.300 -0.614 0.000 0.855 130 V CB 1.804 32.842 31.823 -1.308 0.000 0.995 130 V HN 0.741 nan 8.190 nan 0.000 0.424 131 S N 3.103 118.770 115.700 -0.055 0.000 2.500 131 S HA 0.754 5.226 4.470 0.003 0.000 0.301 131 S C 0.591 175.514 174.600 0.538 0.000 1.092 131 S CA 0.260 58.619 58.200 0.266 0.000 1.030 131 S CB 1.926 65.237 63.200 0.185 0.000 1.031 131 S HN 0.992 nan 8.310 nan 0.000 0.483 132 A N 4.227 127.433 122.820 0.644 0.000 2.390 132 A HA 0.258 4.580 4.320 0.003 0.000 0.232 132 A C 0.529 178.358 177.584 0.409 0.000 1.233 132 A CA -0.453 51.930 52.037 0.577 0.000 0.907 132 A CB -0.007 19.364 19.000 0.618 0.000 0.967 132 A HN 0.865 nan 8.150 nan 0.000 0.512 133 W N 2.239 123.749 121.300 0.350 0.000 1.606 133 W HA 0.202 4.865 4.660 0.004 0.000 0.455 133 W C -0.341 176.278 176.519 0.166 0.000 0.711 133 W CA -0.391 57.086 57.345 0.219 0.000 1.876 133 W CB -0.473 29.130 29.460 0.238 0.000 1.776 133 W HN 0.406 nan 8.180 nan 0.000 0.229 134 N N 2.510 121.006 118.700 -0.341 0.000 2.521 134 N HA 0.071 4.813 4.740 0.003 0.000 0.236 134 N C 1.088 176.270 175.510 -0.547 0.000 1.067 134 N CA -0.308 52.350 53.050 -0.653 0.000 0.939 134 N CB 0.916 38.702 38.487 -1.168 0.000 1.201 134 N HN 0.020 nan 8.380 nan 0.000 0.511 135 V N 3.101 122.813 119.914 -0.336 0.000 2.317 135 V HA -0.243 3.879 4.120 0.003 0.000 0.251 135 V C 2.270 178.220 176.094 -0.239 0.000 1.065 135 V CA 2.263 64.406 62.300 -0.262 0.000 1.049 135 V CB -0.775 31.041 31.823 -0.012 0.000 0.651 135 V HN 0.826 nan 8.190 nan 0.000 0.450 136 G N -1.278 107.388 108.800 -0.223 0.000 2.679 136 G HA2 -0.097 3.865 3.960 0.003 0.000 0.212 136 G HA3 -0.097 3.865 3.960 0.003 0.000 0.212 136 G C 1.218 175.980 174.900 -0.229 0.000 1.137 136 G CA 0.389 45.375 45.100 -0.190 0.000 0.787 136 G HN 0.597 nan 8.290 nan 0.000 0.534 137 E N -0.536 119.475 120.200 -0.315 0.000 2.601 137 E HA 0.205 4.557 4.350 0.003 0.000 0.219 137 E C 2.018 178.445 176.600 -0.288 0.000 0.964 137 E CA -0.333 55.892 56.400 -0.291 0.000 1.050 137 E CB 0.360 29.852 29.700 -0.347 0.000 1.068 137 E HN 0.333 nan 8.360 nan 0.000 0.496 138 L N 1.445 122.466 121.223 -0.337 0.000 2.043 138 L HA -0.230 4.112 4.340 0.003 0.000 0.212 138 L C 1.804 178.550 176.870 -0.206 0.000 1.075 138 L CA 1.334 55.968 54.840 -0.342 0.000 0.752 138 L CB -0.366 41.453 42.059 -0.401 0.000 0.891 138 L HN 0.067 nan 8.230 nan 0.000 0.432 139 D N -0.161 120.149 120.400 -0.151 0.000 2.309 139 D HA -0.131 4.511 4.640 0.003 0.000 0.212 139 D C 1.957 178.212 176.300 -0.074 0.000 0.968 139 D CA 0.908 54.855 54.000 -0.089 0.000 0.882 139 D CB 0.009 40.769 40.800 -0.066 0.000 0.918 139 D HN 0.267 nan 8.370 nan 0.000 0.503 140 K N -0.097 120.242 120.400 -0.101 0.000 2.379 140 K HA 0.163 4.484 4.320 0.003 0.000 0.194 140 K C 1.017 177.573 176.600 -0.073 0.000 1.031 140 K CA -0.034 56.207 56.287 -0.078 0.000 1.037 140 K CB 0.374 32.819 32.500 -0.092 0.000 0.824 140 K HN 0.233 nan 8.250 nan 0.000 0.516 141 M N 0.024 119.559 119.600 -0.107 0.000 2.242 141 M HA 0.111 4.593 4.480 0.003 0.000 0.344 141 M C 1.385 177.669 176.300 -0.025 0.000 1.140 141 M CA -0.181 55.057 55.300 -0.103 0.000 1.160 141 M CB 1.284 33.771 32.600 -0.189 0.000 1.491 141 M HN -0.023 nan 8.290 nan 0.000 0.459 142 A N 3.366 126.208 122.820 0.038 0.000 1.972 142 A HA 0.089 4.411 4.320 0.003 0.000 0.219 142 A C 0.428 178.062 177.584 0.084 0.000 1.169 142 A CA 1.264 53.396 52.037 0.158 0.000 0.635 142 A CB -0.411 18.775 19.000 0.310 0.000 0.810 142 A HN 0.704 nan 8.150 nan 0.000 0.446 143 L N -5.836 115.348 121.223 -0.064 0.000 2.506 143 L HA 0.826 5.168 4.340 0.003 0.000 0.257 143 L C -0.361 176.406 176.870 -0.171 0.000 0.964 143 L CA -0.946 53.782 54.840 -0.187 0.000 0.836 143 L CB 1.025 42.769 42.059 -0.526 0.000 1.384 143 L HN 0.142 nan 8.230 nan 0.000 0.410 144 A N 1.862 124.614 122.820 -0.113 0.000 2.440 144 A HA 0.717 5.039 4.320 0.003 0.000 0.251 144 A C -2.278 175.291 177.584 -0.024 0.000 1.089 144 A CA -1.124 50.847 52.037 -0.109 0.000 0.779 144 A CB -0.681 18.342 19.000 0.039 0.000 1.022 144 A HN 0.688 nan 8.150 nan 0.000 0.492 145 P HA 0.025 nan 4.420 nan 0.000 0.262 145 P C 0.568 178.082 177.300 0.357 0.000 1.182 145 P CA -0.145 62.949 63.100 -0.010 0.000 0.761 145 P CB 0.557 32.312 31.700 0.092 0.000 0.795 146 C N 4.219 123.742 119.300 0.370 0.000 2.602 146 C HA 0.012 4.474 4.460 0.003 0.000 0.282 146 C C 1.015 176.244 174.990 0.398 0.000 1.313 146 C CA 0.307 59.551 59.018 0.376 0.000 1.699 146 C CB -1.104 26.875 27.740 0.399 0.000 2.124 146 C HN 0.581 nan 8.230 nan 0.000 0.509 147 H N 0.334 119.687 119.070 0.472 0.000 2.969 147 H HA 0.519 5.077 4.556 0.003 0.000 0.269 147 H C 0.754 176.397 175.328 0.526 0.000 1.223 147 H CA 0.275 56.520 56.048 0.329 0.000 1.400 147 H CB 0.160 30.106 29.762 0.307 0.000 1.500 147 H HN 0.438 nan 8.280 nan 0.000 0.486 148 A N 4.140 127.226 122.820 0.442 0.000 2.021 148 A HA 0.215 4.537 4.320 0.003 0.000 0.216 148 A C 0.314 178.306 177.584 0.680 0.000 1.163 148 A CA 0.577 52.957 52.037 0.573 0.000 0.676 148 A CB -0.117 19.191 19.000 0.512 0.000 0.818 148 A HN 0.684 nan 8.150 nan 0.000 0.453 149 F N -3.459 116.753 119.950 0.436 0.000 2.744 149 F HA 0.614 5.143 4.527 0.003 0.000 0.311 149 F C -1.418 174.594 175.800 0.353 0.000 1.144 149 F CA -2.477 55.719 58.000 0.328 0.000 0.938 149 F CB 0.488 39.570 39.000 0.137 0.000 1.292 149 F HN 0.137 nan 8.300 nan 0.000 0.444 150 F N 0.046 120.123 119.950 0.212 0.000 2.631 150 F HA 0.762 5.290 4.527 0.003 0.000 0.308 150 F C -1.427 174.355 175.800 -0.031 0.000 1.097 150 F CA -1.039 56.944 58.000 -0.028 0.000 0.952 150 F CB 1.933 40.846 39.000 -0.145 0.000 1.307 150 F HN 0.927 nan 8.300 nan 0.000 0.450 151 Q N 1.874 121.676 119.800 0.004 0.000 2.372 151 Q HA 0.620 4.962 4.340 0.003 0.000 0.273 151 Q C -2.168 173.746 176.000 -0.143 0.000 1.078 151 Q CA -0.627 55.153 55.803 -0.039 0.000 0.806 151 Q CB 2.243 31.021 28.738 0.066 0.000 1.332 151 Q HN 0.700 nan 8.270 nan 0.000 0.435 152 F N 2.010 122.063 119.950 0.171 0.000 2.440 152 F HA 0.577 5.105 4.527 0.003 0.000 0.328 152 F C -0.620 175.316 175.800 0.226 0.000 1.070 152 F CA -0.461 57.655 58.000 0.193 0.000 1.011 152 F CB 1.317 40.404 39.000 0.144 0.000 1.226 152 F HN 0.536 nan 8.300 nan 0.000 0.491 153 Y N 0.434 120.892 120.300 0.264 0.000 2.519 153 Y HA 0.671 5.222 4.550 0.003 0.000 0.336 153 Y C -2.040 173.937 175.900 0.127 0.000 1.089 153 Y CA -1.092 57.095 58.100 0.146 0.000 1.025 153 Y CB 1.558 40.073 38.460 0.093 0.000 1.318 153 Y HN 0.338 nan 8.280 nan 0.000 0.452 154 V N 4.613 124.308 119.914 -0.365 0.000 2.531 154 V HA 0.954 5.075 4.120 0.003 0.000 0.301 154 V C -0.800 175.019 176.094 -0.457 0.000 1.034 154 V CA -0.221 61.926 62.300 -0.254 0.000 0.865 154 V CB 1.233 32.975 31.823 -0.135 0.000 0.995 154 V HN 0.983 nan 8.190 nan 0.000 0.424 155 A N 2.807 125.506 122.820 -0.202 0.000 2.488 155 A HA 0.698 5.020 4.320 0.003 0.000 0.295 155 A C -0.331 177.249 177.584 -0.008 0.000 1.045 155 A CA -0.464 51.504 52.037 -0.116 0.000 0.703 155 A CB 1.053 20.064 19.000 0.017 0.000 1.271 155 A HN 0.863 nan 8.150 nan 0.000 0.400 156 D N 1.577 121.969 120.400 -0.013 0.000 2.708 156 D HA -0.200 4.442 4.640 0.003 0.000 0.236 156 D C 1.123 177.428 176.300 0.008 0.000 1.146 156 D CA 2.575 56.579 54.000 0.006 0.000 0.662 156 D CB -1.246 39.569 40.800 0.026 0.000 1.059 156 D HN 2.209 nan 8.370 nan 0.000 0.428 157 G N -0.340 108.456 108.800 -0.006 0.000 2.166 157 G HA2 -0.368 3.594 3.960 0.003 0.000 0.260 157 G HA3 -0.368 3.594 3.960 0.003 0.000 0.260 157 G C 0.205 175.112 174.900 0.012 0.000 0.986 157 G CA 0.978 46.077 45.100 -0.001 0.000 0.683 157 G HN 0.497 nan 8.290 nan 0.000 0.527 158 K N -0.694 119.721 120.400 0.024 0.000 2.270 158 K HA 0.670 4.992 4.320 0.003 0.000 0.255 158 K C -0.645 176.000 176.600 0.075 0.000 0.936 158 K CA -1.087 55.230 56.287 0.049 0.000 0.809 158 K CB 2.300 34.841 32.500 0.068 0.000 1.131 158 K HN 0.103 nan 8.250 nan 0.000 0.427 159 L N 1.721 122.996 121.223 0.087 0.000 2.264 159 L HA 0.367 4.709 4.340 0.003 0.000 0.289 159 L C -0.820 176.182 176.870 0.219 0.000 1.044 159 L CA 0.433 55.360 54.840 0.146 0.000 0.807 159 L CB 1.371 43.497 42.059 0.111 0.000 1.192 159 L HN 0.516 nan 8.230 nan 0.000 0.425 160 S N 3.408 119.293 115.700 0.310 0.000 2.648 160 S HA 0.748 5.220 4.470 0.003 0.000 0.305 160 S C -1.341 173.456 174.600 0.327 0.000 1.094 160 S CA -0.593 57.783 58.200 0.295 0.000 0.983 160 S CB 1.682 65.040 63.200 0.264 0.000 1.101 160 S HN 0.849 nan 8.310 nan 0.000 0.514 161 C N 1.842 121.279 119.300 0.228 0.000 2.891 161 C HA 0.668 5.130 4.460 0.003 0.000 0.342 161 C C -1.415 173.603 174.990 0.046 0.000 1.126 161 C CA -0.346 58.716 59.018 0.072 0.000 1.322 161 C CB 1.020 28.785 27.740 0.042 0.000 1.763 161 C HN 0.974 nan 8.230 nan 0.000 0.491 162 Q N 3.745 123.503 119.800 -0.069 0.000 2.340 162 Q HA 0.729 5.071 4.340 0.003 0.000 0.268 162 Q C -1.660 174.249 176.000 -0.151 0.000 1.031 162 Q CA -0.633 55.073 55.803 -0.162 0.000 0.804 162 Q CB 1.819 30.467 28.738 -0.150 0.000 1.286 162 Q HN 0.810 nan 8.270 nan 0.000 0.448 163 L N 4.147 125.197 121.223 -0.288 0.000 2.329 163 L HA 0.492 4.833 4.340 0.003 0.000 0.279 163 L C -1.944 174.597 176.870 -0.549 0.000 1.014 163 L CA -0.505 54.118 54.840 -0.360 0.000 0.814 163 L CB 1.470 43.266 42.059 -0.439 0.000 1.257 163 L HN 0.715 nan 8.230 nan 0.000 0.424 164 Y N 3.622 123.461 120.300 -0.770 0.000 2.342 164 Y HA 0.533 5.085 4.550 0.003 0.000 0.338 164 Y C -0.557 174.972 175.900 -0.618 0.000 0.965 164 Y CA -0.285 57.294 58.100 -0.869 0.000 1.159 164 Y CB 1.172 38.804 38.460 -1.379 0.000 1.157 164 Y HN 0.743 nan 8.280 nan 0.000 0.486 165 Q N 5.737 124.971 119.800 -0.943 0.000 2.372 165 Q HA 0.266 4.608 4.340 0.003 0.000 0.259 165 Q C 0.888 176.598 176.000 -0.484 0.000 0.993 165 Q CA -0.537 54.986 55.803 -0.468 0.000 0.854 165 Q CB 0.783 29.305 28.738 -0.359 0.000 1.231 165 Q HN 0.879 nan 8.270 nan 0.000 0.462 166 R N 1.416 121.856 120.500 -0.101 0.000 2.148 166 R HA 0.061 4.403 4.340 0.003 0.000 0.227 166 R C 0.148 176.503 176.300 0.091 0.000 1.103 166 R CA 0.919 57.045 56.100 0.043 0.000 0.983 166 R CB 0.217 30.597 30.300 0.132 0.000 0.874 166 R HN 0.352 nan 8.270 nan 0.000 0.451 167 S N -0.754 115.029 115.700 0.138 0.000 2.548 167 S HA 0.482 4.954 4.470 0.003 0.000 0.276 167 S C -1.735 172.997 174.600 0.220 0.000 1.129 167 S CA -0.725 57.617 58.200 0.237 0.000 0.931 167 S CB 1.974 65.355 63.200 0.302 0.000 1.068 167 S HN 0.381 nan 8.310 nan 0.000 0.480 168 C N 4.510 123.872 119.300 0.103 0.000 2.607 168 C HA 0.568 5.030 4.460 0.003 0.000 0.350 168 C C -1.247 173.501 174.990 -0.404 0.000 1.101 168 C CA -0.637 58.397 59.018 0.026 0.000 1.282 168 C CB 0.919 28.829 27.740 0.284 0.000 1.825 168 C HN 0.957 nan 8.230 nan 0.000 0.460 169 D N 4.350 124.694 120.400 -0.094 0.000 2.352 169 D HA 0.167 4.809 4.640 0.003 0.000 0.245 169 D C 1.175 177.525 176.300 0.083 0.000 1.224 169 D CA 0.145 54.167 54.000 0.037 0.000 0.879 169 D CB 1.521 42.562 40.800 0.401 0.000 1.057 169 D HN 0.500 nan 8.370 nan 0.000 0.491 170 V N 4.743 124.667 119.914 0.016 0.000 2.392 170 V HA -0.228 3.894 4.120 0.003 0.000 0.249 170 V C 1.961 178.177 176.094 0.204 0.000 1.059 170 V CA 1.375 63.707 62.300 0.053 0.000 1.051 170 V CB -0.688 31.098 31.823 -0.061 0.000 0.658 170 V HN 0.547 nan 8.190 nan 0.000 0.455 171 F N -0.503 119.531 119.950 0.140 0.000 2.118 171 F HA -0.018 4.510 4.527 0.003 0.000 0.293 171 F C 1.968 177.843 175.800 0.124 0.000 1.102 171 F CA 1.542 59.634 58.000 0.153 0.000 1.247 171 F CB -0.026 39.033 39.000 0.098 0.000 1.017 171 F HN 0.059 nan 8.300 nan 0.000 0.475 172 L N -0.212 121.223 121.223 0.354 0.000 2.084 172 L HA 0.249 4.591 4.340 0.003 0.000 0.202 172 L C 2.364 179.306 176.870 0.119 0.000 1.074 172 L CA 2.084 57.055 54.840 0.218 0.000 0.757 172 L CB -1.262 40.965 42.059 0.281 0.000 0.918 172 L HN 0.177 nan 8.230 nan 0.000 0.444 173 G N -1.149 107.737 108.800 0.144 0.000 2.459 173 G HA2 -0.138 3.824 3.960 0.003 0.000 0.213 173 G HA3 -0.138 3.824 3.960 0.003 0.000 0.213 173 G C 1.495 176.458 174.900 0.106 0.000 1.155 173 G CA 0.565 45.728 45.100 0.104 0.000 0.811 173 G HN 0.292 nan 8.290 nan 0.000 0.534 174 L N 1.802 123.067 121.223 0.069 0.000 2.013 174 L HA 0.010 4.352 4.340 0.003 0.000 0.212 174 L C -0.013 176.771 176.870 -0.143 0.000 1.073 174 L CA 2.027 56.851 54.840 -0.027 0.000 0.753 174 L CB -1.031 40.992 42.059 -0.060 0.000 0.890 174 L HN 0.088 nan 8.230 nan 0.000 0.432 175 P HA -0.211 nan 4.420 nan 0.000 0.216 175 P C 1.682 178.881 177.300 -0.167 0.000 1.150 175 P CA 1.418 64.297 63.100 -0.369 0.000 0.837 175 P CB -0.221 31.227 31.700 -0.421 0.000 0.786 176 F N 0.843 120.691 119.950 -0.171 0.000 2.102 176 F HA -0.174 4.355 4.527 0.003 0.000 0.298 176 F C 1.784 177.536 175.800 -0.081 0.000 1.105 176 F CA 1.713 59.654 58.000 -0.100 0.000 1.239 176 F CB -1.147 37.834 39.000 -0.033 0.000 0.991 176 F HN -0.113 nan 8.300 nan 0.000 0.474 177 N N 0.380 119.280 118.700 0.333 0.000 2.120 177 N HA -0.203 4.539 4.740 0.003 0.000 0.188 177 N C 1.993 177.587 175.510 0.140 0.000 1.024 177 N CA 1.695 54.913 53.050 0.281 0.000 0.852 177 N CB -0.253 38.419 38.487 0.308 0.000 1.003 177 N HN 0.291 nan 8.380 nan 0.000 0.424 178 I N 1.245 121.801 120.570 -0.024 0.000 2.179 178 I HA -0.255 3.917 4.170 0.003 0.000 0.242 178 I C 2.553 178.412 176.117 -0.429 0.000 1.088 178 I CA 0.909 62.094 61.300 -0.192 0.000 1.357 178 I CB -0.415 37.341 38.000 -0.407 0.000 1.051 178 I HN 0.172 nan 8.210 nan 0.000 0.409 179 A N -0.187 122.399 122.820 -0.390 0.000 1.902 179 A HA -0.243 4.079 4.320 0.003 0.000 0.217 179 A C 2.493 179.920 177.584 -0.262 0.000 1.181 179 A CA 2.199 54.004 52.037 -0.387 0.000 0.623 179 A CB -0.829 18.007 19.000 -0.272 0.000 0.818 179 A HN 0.410 nan 8.150 nan 0.000 0.443 180 S N -1.594 113.952 115.700 -0.256 0.000 2.353 180 S HA -0.207 4.265 4.470 0.003 0.000 0.222 180 S C 1.918 176.299 174.600 -0.365 0.000 1.035 180 S CA 1.816 59.860 58.200 -0.259 0.000 1.025 180 S CB -0.543 62.580 63.200 -0.128 0.000 0.902 180 S HN 0.612 nan 8.310 nan 0.000 0.440 181 Y N 1.436 121.498 120.300 -0.396 0.000 2.314 181 Y HA 0.136 4.688 4.550 0.003 0.000 0.293 181 Y C 2.662 178.205 175.900 -0.596 0.000 1.129 181 Y CA 0.768 58.534 58.100 -0.557 0.000 1.201 181 Y CB -0.603 37.362 38.460 -0.824 0.000 0.999 181 Y HN 0.386 nan 8.280 nan 0.000 0.541 182 A N -0.288 122.192 122.820 -0.566 0.000 1.933 182 A HA -0.189 4.133 4.320 0.003 0.000 0.218 182 A C 2.127 179.775 177.584 0.107 0.000 1.175 182 A CA 1.589 53.422 52.037 -0.341 0.000 0.628 182 A CB -0.958 17.633 19.000 -0.682 0.000 0.814 182 A HN 0.428 nan 8.150 nan 0.000 0.444 183 L N -0.839 120.437 121.223 0.089 0.000 2.056 183 L HA -0.087 4.255 4.340 0.003 0.000 0.207 183 L C 2.216 179.075 176.870 -0.018 0.000 1.078 183 L CA 1.898 56.769 54.840 0.051 0.000 0.749 183 L CB -0.603 41.327 42.059 -0.214 0.000 0.901 183 L HN 0.344 nan 8.230 nan 0.000 0.433 184 L N -1.256 119.909 121.223 -0.096 0.000 2.083 184 L HA -0.141 4.201 4.340 0.003 0.000 0.209 184 L C 2.359 179.268 176.870 0.065 0.000 1.083 184 L CA 1.710 56.518 54.840 -0.053 0.000 0.752 184 L CB -0.641 41.346 42.059 -0.119 0.000 0.899 184 L HN 0.119 nan 8.230 nan 0.000 0.433 185 V N -0.595 119.386 119.914 0.112 0.000 2.343 185 V HA -0.320 3.801 4.120 0.003 0.000 0.247 185 V C 2.561 178.703 176.094 0.079 0.000 1.051 185 V CA 1.930 64.333 62.300 0.171 0.000 1.036 185 V CB -0.977 30.938 31.823 0.153 0.000 0.654 185 V HN 0.561 nan 8.190 nan 0.000 0.451 186 H N -0.696 118.420 119.070 0.077 0.000 2.353 186 H HA -0.117 4.441 4.556 0.003 0.000 0.300 186 H C 2.381 177.730 175.328 0.036 0.000 1.090 186 H CA 2.082 58.176 56.048 0.076 0.000 1.327 186 H CB -0.060 29.762 29.762 0.099 0.000 1.383 186 H HN 0.388 nan 8.280 nan 0.000 0.508 187 M N -0.512 119.136 119.600 0.080 0.000 2.132 187 M HA -0.158 4.324 4.480 0.003 0.000 0.263 187 M C 2.427 178.704 176.300 -0.038 0.000 1.065 187 M CA 1.233 56.469 55.300 -0.107 0.000 1.122 187 M CB -0.050 32.307 32.600 -0.405 0.000 1.365 187 M HN 0.128 nan 8.290 nan 0.000 0.411 188 M N 0.050 119.624 119.600 -0.043 0.000 2.132 188 M HA -0.089 4.393 4.480 0.003 0.000 0.263 188 M C 2.516 178.783 176.300 -0.055 0.000 1.065 188 M CA 1.744 56.990 55.300 -0.091 0.000 1.122 188 M CB -1.381 31.104 32.600 -0.193 0.000 1.365 188 M HN 0.356 nan 8.290 nan 0.000 0.411 189 A N -0.328 122.485 122.820 -0.012 0.000 1.902 189 A HA -0.222 4.100 4.320 0.003 0.000 0.217 189 A C 2.155 179.753 177.584 0.023 0.000 1.181 189 A CA 1.825 53.861 52.037 -0.002 0.000 0.623 189 A CB -0.835 18.158 19.000 -0.011 0.000 0.818 189 A HN 0.603 nan 8.150 nan 0.000 0.443 190 Q N -1.138 118.701 119.800 0.064 0.000 2.084 190 Q HA -0.225 4.117 4.340 0.003 0.000 0.202 190 Q C 2.130 178.172 176.000 0.070 0.000 0.978 190 Q CA 1.533 57.390 55.803 0.090 0.000 0.844 190 Q CB -0.121 28.715 28.738 0.163 0.000 0.898 190 Q HN 0.605 nan 8.270 nan 0.000 0.426 191 Q N -0.738 119.107 119.800 0.075 0.000 2.224 191 Q HA -0.101 4.241 4.340 0.003 0.000 0.203 191 Q C 1.746 177.744 176.000 -0.003 0.000 0.970 191 Q CA 0.955 56.782 55.803 0.040 0.000 0.865 191 Q CB -0.032 28.725 28.738 0.033 0.000 0.922 191 Q HN 0.452 nan 8.270 nan 0.000 0.445 192 C N 0.772 120.061 119.300 -0.017 0.000 2.754 192 C HA 0.113 4.575 4.460 0.003 0.000 0.276 192 C C 0.108 175.089 174.990 -0.016 0.000 1.264 192 C CA -0.686 58.314 59.018 -0.030 0.000 1.700 192 C CB -0.538 27.169 27.740 -0.055 0.000 1.885 192 C HN 0.450 nan 8.230 nan 0.000 0.607 193 D N 1.103 121.502 120.400 -0.002 0.000 2.699 193 D HA -0.143 4.499 4.640 0.003 0.000 0.239 193 D C -0.353 175.948 176.300 0.001 0.000 1.136 193 D CA 0.893 54.894 54.000 0.002 0.000 0.668 193 D CB -0.928 39.871 40.800 -0.003 0.000 1.060 193 D HN 0.478 nan 8.370 nan 0.000 0.429 194 L N -0.084 121.141 121.223 0.003 0.000 2.323 194 L HA 0.419 4.761 4.340 0.003 0.000 0.265 194 L C 1.053 177.929 176.870 0.011 0.000 1.012 194 L CA -0.951 53.891 54.840 0.004 0.000 0.820 194 L CB 1.798 43.856 42.059 -0.002 0.000 1.334 194 L HN -0.168 nan 8.230 nan 0.000 0.427 195 E N 0.286 120.495 120.200 0.014 0.000 2.314 195 E HA 0.337 4.689 4.350 0.003 0.000 0.262 195 E C -0.888 175.713 176.600 0.002 0.000 1.093 195 E CA -0.721 55.688 56.400 0.015 0.000 0.908 195 E CB 2.044 31.759 29.700 0.025 0.000 1.091 195 E HN 0.364 nan 8.360 nan 0.000 0.425 196 V N -0.710 119.185 119.914 -0.031 0.000 2.583 196 V HA 0.539 4.661 4.120 0.003 0.000 0.287 196 V C 0.490 176.592 176.094 0.014 0.000 1.051 196 V CA -0.095 62.163 62.300 -0.070 0.000 1.010 196 V CB 1.002 32.656 31.823 -0.283 0.000 0.988 196 V HN 0.776 nan 8.190 nan 0.000 0.478 197 G N 3.040 111.877 108.800 0.062 0.000 3.434 197 G HA2 0.384 4.346 3.960 0.003 0.000 0.192 197 G HA3 0.384 4.346 3.960 0.003 0.000 0.192 197 G C -0.619 174.353 174.900 0.119 0.000 1.704 197 G CA -0.332 44.829 45.100 0.101 0.000 0.936 197 G HN 0.716 nan 8.290 nan 0.000 0.623 198 D N -0.332 120.153 120.400 0.141 0.000 2.198 198 D HA 0.452 5.093 4.640 0.003 0.000 0.247 198 D C -1.435 175.000 176.300 0.226 0.000 1.010 198 D CA -0.277 53.814 54.000 0.151 0.000 0.880 198 D CB 2.415 43.257 40.800 0.071 0.000 1.209 198 D HN 0.058 nan 8.370 nan 0.000 0.451 199 F N 1.981 122.012 119.950 0.135 0.000 2.411 199 F HA 0.387 4.916 4.527 0.003 0.000 0.352 199 F C -1.094 174.818 175.800 0.187 0.000 1.123 199 F CA -0.874 57.214 58.000 0.147 0.000 1.044 199 F CB 0.918 40.011 39.000 0.154 0.000 1.135 199 F HN -0.021 nan 8.300 nan 0.000 0.461 200 V N 7.048 126.639 119.914 -0.539 0.000 2.370 200 V HA 0.154 4.276 4.120 0.003 0.000 0.283 200 V C -1.029 174.601 176.094 -0.773 0.000 1.023 200 V CA -0.739 61.259 62.300 -0.503 0.000 0.857 200 V CB 1.117 32.764 31.823 -0.293 0.000 0.985 200 V HN 0.845 nan 8.190 nan 0.000 0.443 201 W N 4.619 125.488 121.300 -0.718 0.000 2.349 201 W HA 0.627 5.289 4.660 0.003 0.000 0.309 201 W C -0.141 176.189 176.519 -0.316 0.000 1.083 201 W CA -0.084 56.947 57.345 -0.522 0.000 1.224 201 W CB 1.525 30.869 29.460 -0.194 0.000 1.256 201 W HN 0.530 nan 8.180 nan 0.000 0.461 202 T N 5.060 119.055 114.554 -0.932 0.000 2.812 202 T HA 0.610 4.961 4.350 0.003 0.000 0.282 202 T C -0.044 173.717 174.700 -1.565 0.000 0.990 202 T CA -0.483 61.081 62.100 -0.894 0.000 0.960 202 T CB 1.331 69.867 68.868 -0.553 0.000 0.948 202 T HN 0.574 nan 8.240 nan 0.000 0.438 203 G N 0.943 108.955 108.800 -1.314 0.000 2.453 203 G HA2 0.645 4.607 3.960 0.003 0.000 0.323 203 G HA3 0.645 4.607 3.960 0.003 0.000 0.323 203 G C 0.425 174.886 174.900 -0.730 0.000 1.198 203 G CA -0.543 43.860 45.100 -1.161 0.000 0.959 203 G HN 0.803 nan 8.290 nan 0.000 0.482 204 G N -0.570 107.892 108.800 -0.563 0.000 2.992 204 G HA2 0.199 4.160 3.960 0.003 0.000 0.195 204 G HA3 0.199 4.160 3.960 0.003 0.000 0.195 204 G C -0.175 174.790 174.900 0.108 0.000 2.032 204 G CA 0.005 44.949 45.100 -0.259 0.000 0.831 204 G HN 0.554 nan 8.290 nan 0.000 0.647 205 D N 1.570 122.170 120.400 0.332 0.000 2.359 205 D HA 0.266 4.908 4.640 0.003 0.000 0.250 205 D C -0.481 176.001 176.300 0.303 0.000 1.264 205 D CA 0.215 54.446 54.000 0.384 0.000 0.911 205 D CB 0.100 41.100 40.800 0.334 0.000 1.056 205 D HN -0.026 nan 8.370 nan 0.000 0.499 206 T N 4.585 119.266 114.554 0.212 0.000 2.743 206 T HA 0.422 4.774 4.350 0.003 0.000 0.292 206 T C -0.294 174.425 174.700 0.031 0.000 0.972 206 T CA -0.588 61.551 62.100 0.067 0.000 0.967 206 T CB 0.647 69.587 68.868 0.120 0.000 0.926 206 T HN 0.497 nan 8.240 nan 0.000 0.459 207 H N 0.825 119.908 119.070 0.021 0.000 2.977 207 H HA 0.810 5.368 4.556 0.003 0.000 0.350 207 H C -1.467 173.815 175.328 -0.077 0.000 1.238 207 H CA -1.425 54.582 56.048 -0.068 0.000 1.124 207 H CB 1.052 30.714 29.762 -0.167 0.000 1.866 207 H HN 0.370 nan 8.280 nan 0.000 0.550 208 L N 1.735 122.973 121.223 0.025 0.000 2.385 208 L HA 0.367 4.709 4.340 0.003 0.000 0.273 208 L C -1.069 175.767 176.870 -0.057 0.000 0.990 208 L CA -0.933 53.933 54.840 0.043 0.000 0.821 208 L CB 1.532 43.610 42.059 0.031 0.000 1.279 208 L HN 0.604 nan 8.230 nan 0.000 0.412 209 Y N 0.715 121.043 120.300 0.047 0.000 2.346 209 Y HA -0.055 4.497 4.550 0.003 0.000 0.330 209 Y C 1.757 177.560 175.900 -0.162 0.000 1.178 209 Y CA 0.483 58.507 58.100 -0.127 0.000 1.331 209 Y CB 1.472 39.706 38.460 -0.377 0.000 1.253 209 Y HN 0.745 nan 8.280 nan 0.000 0.529 210 S N 0.614 116.327 115.700 0.022 0.000 2.419 210 S HA -0.239 4.233 4.470 0.003 0.000 0.235 210 S C 1.181 175.763 174.600 -0.030 0.000 1.019 210 S CA 1.495 59.689 58.200 -0.009 0.000 0.982 210 S CB -0.398 62.803 63.200 0.001 0.000 0.789 210 S HN 0.855 nan 8.310 nan 0.000 0.490 211 N N 0.610 119.264 118.700 -0.077 0.000 2.370 211 N HA -0.020 4.722 4.740 0.003 0.000 0.198 211 N C 0.119 175.644 175.510 0.024 0.000 1.156 211 N CA 0.173 53.187 53.050 -0.060 0.000 0.839 211 N CB -0.522 37.920 38.487 -0.075 0.000 0.989 211 N HN 0.471 nan 8.380 nan 0.000 0.468 212 H N -0.325 118.688 119.070 -0.095 0.000 2.674 212 H HA 0.321 4.879 4.556 0.003 0.000 0.274 212 H C 1.427 176.574 175.328 -0.302 0.000 1.121 212 H CA -0.447 55.438 56.048 -0.272 0.000 1.132 212 H CB 0.595 30.172 29.762 -0.308 0.000 1.606 212 H HN 0.048 nan 8.280 nan 0.000 0.558 213 M N 0.229 119.775 119.600 -0.091 0.000 2.086 213 M HA -0.113 4.369 4.480 0.003 0.000 0.261 213 M C 1.199 177.347 176.300 -0.254 0.000 1.067 213 M CA 1.351 56.529 55.300 -0.204 0.000 1.116 213 M CB -0.506 32.026 32.600 -0.113 0.000 1.348 213 M HN 0.132 nan 8.290 nan 0.000 0.407 214 D N 0.019 120.371 120.400 -0.079 0.000 2.117 214 D HA -0.147 4.495 4.640 0.003 0.000 0.197 214 D C 2.132 178.413 176.300 -0.032 0.000 0.987 214 D CA 1.043 55.054 54.000 0.017 0.000 0.829 214 D CB -0.178 40.638 40.800 0.027 0.000 0.961 214 D HN 0.314 nan 8.370 nan 0.000 0.460 215 Q N -0.356 119.352 119.800 -0.153 0.000 2.124 215 Q HA -0.059 4.283 4.340 0.003 0.000 0.202 215 Q C 2.160 178.143 176.000 -0.028 0.000 0.977 215 Q CA 1.425 57.114 55.803 -0.191 0.000 0.850 215 Q CB -0.465 27.863 28.738 -0.683 0.000 0.901 215 Q HN 0.213 nan 8.270 nan 0.000 0.429 216 T N -0.540 113.932 114.554 -0.136 0.000 2.737 216 T HA -0.143 4.209 4.350 0.003 0.000 0.265 216 T C 1.320 176.034 174.700 0.023 0.000 1.038 216 T CA 1.552 63.662 62.100 0.016 0.000 1.144 216 T CB -0.385 68.406 68.868 -0.129 0.000 0.866 216 T HN 0.464 nan 8.240 nan 0.000 0.434 217 H N 0.192 119.281 119.070 0.032 0.000 2.387 217 H HA -0.014 4.544 4.556 0.003 0.000 0.299 217 H C 2.210 177.551 175.328 0.021 0.000 1.099 217 H CA 1.008 57.066 56.048 0.017 0.000 1.315 217 H CB -0.126 29.639 29.762 0.005 0.000 1.380 217 H HN 0.094 nan 8.280 nan 0.000 0.513 218 L N 0.906 122.218 121.223 0.150 0.000 2.017 218 L HA -0.185 4.157 4.340 0.003 0.000 0.208 218 L C 2.340 179.251 176.870 0.068 0.000 1.073 218 L CA 1.695 56.591 54.840 0.093 0.000 0.745 218 L CB -0.571 41.539 42.059 0.084 0.000 0.894 218 L HN 0.236 nan 8.230 nan 0.000 0.432 219 Q N -0.826 119.041 119.800 0.112 0.000 2.119 219 Q HA -0.156 4.186 4.340 0.003 0.000 0.201 219 Q C 2.169 178.183 176.000 0.022 0.000 0.972 219 Q CA 1.508 57.355 55.803 0.074 0.000 0.847 219 Q CB -0.151 28.680 28.738 0.155 0.000 0.903 219 Q HN 0.607 nan 8.270 nan 0.000 0.433 220 L N 0.500 121.750 121.223 0.046 0.000 2.456 220 L HA -0.080 4.262 4.340 0.003 0.000 0.224 220 L C 2.190 179.065 176.870 0.008 0.000 1.148 220 L CA 0.942 55.797 54.840 0.024 0.000 0.825 220 L CB -0.161 41.928 42.059 0.049 0.000 0.937 220 L HN 0.277 nan 8.230 nan 0.000 0.450 221 S N -1.193 114.508 115.700 0.001 0.000 2.548 221 S HA 0.094 4.565 4.470 0.003 0.000 0.215 221 S C 0.893 175.456 174.600 -0.061 0.000 0.976 221 S CA -0.435 57.755 58.200 -0.016 0.000 0.908 221 S CB 0.078 63.276 63.200 -0.003 0.000 0.781 221 S HN 0.286 nan 8.310 nan 0.000 0.519 222 R N 1.198 121.624 120.500 -0.122 0.000 2.428 222 R HA 0.520 4.862 4.340 0.003 0.000 0.294 222 R C -0.803 175.406 176.300 -0.151 0.000 1.000 222 R CA -0.578 55.357 56.100 -0.274 0.000 0.960 222 R CB 0.801 30.720 30.300 -0.634 0.000 1.076 222 R HN 0.188 nan 8.270 nan 0.000 0.475 223 E N 4.112 124.276 120.200 -0.059 0.000 2.229 223 E HA 0.172 4.524 4.350 0.003 0.000 0.283 223 E C -2.144 174.550 176.600 0.156 0.000 1.030 223 E CA -2.147 54.291 56.400 0.063 0.000 0.836 223 E CB 0.795 30.548 29.700 0.090 0.000 1.068 223 E HN 0.221 nan 8.360 nan 0.000 0.401 224 P HA 0.054 nan 4.420 nan 0.000 0.269 224 P C -0.755 176.620 177.300 0.125 0.000 1.209 224 P CA 0.114 63.295 63.100 0.135 0.000 0.776 224 P CB 0.825 32.588 31.700 0.105 0.000 0.876 225 R N 1.965 122.530 120.500 0.109 0.000 2.856 225 R HA 0.510 4.851 4.340 0.003 0.000 0.258 225 R C -1.924 174.412 176.300 0.061 0.000 1.066 225 R CA -2.122 54.013 56.100 0.057 0.000 1.045 225 R CB 0.301 30.595 30.300 -0.010 0.000 1.178 225 R HN 0.435 nan 8.270 nan 0.000 0.499 226 P HA -0.066 nan 4.420 nan 0.000 0.264 226 P C -0.496 176.854 177.300 0.082 0.000 1.183 226 P CA 0.451 63.587 63.100 0.059 0.000 0.763 226 P CB 0.511 32.237 31.700 0.044 0.000 0.807 227 L N 5.072 126.352 121.223 0.095 0.000 2.439 227 L HA 0.219 4.561 4.340 0.003 0.000 0.269 227 L C -1.112 175.833 176.870 0.126 0.000 1.179 227 L CA -1.704 53.206 54.840 0.117 0.000 0.828 227 L CB -0.062 42.058 42.059 0.101 0.000 1.106 227 L HN 0.358 nan 8.230 nan 0.000 0.467 228 P HA 0.123 nan 4.420 nan 0.000 0.286 228 P C -1.385 175.974 177.300 0.098 0.000 1.293 228 P CA -0.571 62.607 63.100 0.129 0.000 0.770 228 P CB 0.890 32.674 31.700 0.141 0.000 1.206 229 K N 0.287 120.710 120.400 0.039 0.000 2.345 229 K HA 0.408 4.730 4.320 0.003 0.000 0.255 229 K C -1.039 175.498 176.600 -0.105 0.000 0.934 229 K CA -0.938 55.357 56.287 0.013 0.000 0.801 229 K CB 1.040 33.551 32.500 0.018 0.000 1.137 229 K HN 0.270 nan 8.250 nan 0.000 0.424 230 L N 5.695 126.802 121.223 -0.192 0.000 2.305 230 L HA 0.408 4.750 4.340 0.003 0.000 0.281 230 L C -1.099 175.625 176.870 -0.243 0.000 1.085 230 L CA -0.132 54.460 54.840 -0.413 0.000 0.813 230 L CB 0.711 42.291 42.059 -0.798 0.000 1.157 230 L HN 0.540 nan 8.230 nan 0.000 0.436 231 I N 6.824 127.275 120.570 -0.198 0.000 2.436 231 I HA 0.350 4.522 4.170 0.003 0.000 0.289 231 I C -0.301 175.745 176.117 -0.118 0.000 1.010 231 I CA -0.388 60.841 61.300 -0.118 0.000 1.098 231 I CB 1.671 39.614 38.000 -0.094 0.000 1.266 231 I HN 0.556 nan 8.210 nan 0.000 0.434 232 I N 6.307 126.822 120.570 -0.092 0.000 2.354 232 I HA 0.262 4.434 4.170 0.003 0.000 0.286 232 I C 1.160 177.198 176.117 -0.133 0.000 1.007 232 I CA -0.505 60.708 61.300 -0.144 0.000 1.167 232 I CB 1.183 39.153 38.000 -0.050 0.000 1.320 232 I HN 0.509 nan 8.210 nan 0.000 0.458 233 K N 4.743 125.038 120.400 -0.176 0.000 2.439 233 K HA 0.038 4.360 4.320 0.003 0.000 0.197 233 K C 0.742 177.265 176.600 -0.127 0.000 1.041 233 K CA 0.662 56.870 56.287 -0.132 0.000 0.970 233 K CB 0.201 32.623 32.500 -0.131 0.000 0.773 233 K HN 0.489 nan 8.250 nan 0.000 0.479 234 R N 0.732 121.136 120.500 -0.161 0.000 2.707 234 R HA 0.190 4.531 4.340 0.003 0.000 0.272 234 R C -1.749 174.443 176.300 -0.180 0.000 1.011 234 R CA -0.720 55.285 56.100 -0.158 0.000 0.893 234 R CB 1.504 31.696 30.300 -0.180 0.000 1.233 234 R HN -0.203 nan 8.270 nan 0.000 0.464 235 K N 4.056 124.361 120.400 -0.159 0.000 2.414 235 K HA 0.378 4.700 4.320 0.003 0.000 0.251 235 K C -2.344 174.115 176.600 -0.235 0.000 1.037 235 K CA -1.774 54.415 56.287 -0.163 0.000 0.980 235 K CB 1.198 33.650 32.500 -0.080 0.000 1.280 235 K HN 0.334 nan 8.250 nan 0.000 0.451 236 P HA -0.041 nan 4.420 nan 0.000 0.271 236 P C 0.142 177.304 177.300 -0.230 0.000 1.233 236 P CA -0.138 62.713 63.100 -0.415 0.000 0.789 236 P CB 0.712 31.928 31.700 -0.808 0.000 0.951 237 E N 0.184 120.299 120.200 -0.142 0.000 2.338 237 E HA -0.054 4.298 4.350 0.003 0.000 0.197 237 E C 0.066 176.641 176.600 -0.041 0.000 1.007 237 E CA 0.501 56.860 56.400 -0.068 0.000 0.849 237 E CB 0.181 29.861 29.700 -0.033 0.000 0.774 237 E HN 0.486 nan 8.360 nan 0.000 0.506 238 S N -1.664 114.006 115.700 -0.051 0.000 2.611 238 S HA 0.111 4.583 4.470 0.003 0.000 0.268 238 S C 0.313 174.913 174.600 -0.000 0.000 1.156 238 S CA -0.717 57.472 58.200 -0.018 0.000 0.817 238 S CB 0.530 63.761 63.200 0.052 0.000 1.122 238 S HN 0.038 nan 8.310 nan 0.000 0.466 239 I N 0.507 121.009 120.570 -0.114 0.000 2.700 239 I HA 0.156 4.328 4.170 0.003 0.000 0.261 239 I C 0.657 176.726 176.117 -0.079 0.000 1.219 239 I CA 1.247 62.489 61.300 -0.096 0.000 1.463 239 I CB -0.554 37.181 38.000 -0.442 0.000 1.092 239 I HN 0.635 nan 8.210 nan 0.000 0.452 240 F N -0.371 119.710 119.950 0.219 0.000 2.727 240 F HA 0.193 4.723 4.527 0.004 0.000 0.302 240 F C 1.385 177.276 175.800 0.153 0.000 1.097 240 F CA -0.077 58.031 58.000 0.179 0.000 1.330 240 F CB -0.359 38.711 39.000 0.117 0.000 1.084 240 F HN 0.065 nan 8.300 nan 0.000 0.578 241 D N -1.241 119.301 120.400 0.237 0.000 2.424 241 D HA 0.028 4.670 4.640 0.003 0.000 0.220 241 D C -0.030 176.278 176.300 0.013 0.000 1.150 241 D CA 0.100 54.160 54.000 0.099 0.000 0.831 241 D CB -0.057 40.744 40.800 0.001 0.000 0.981 241 D HN 0.125 nan 8.370 nan 0.000 0.500 242 Y N 1.127 121.482 120.300 0.093 0.000 2.357 242 Y HA 0.262 4.814 4.550 0.003 0.000 0.340 242 Y C 1.255 177.227 175.900 0.121 0.000 1.260 242 Y CA 0.156 58.300 58.100 0.072 0.000 1.425 242 Y CB 0.838 39.398 38.460 0.166 0.000 1.326 242 Y HN -0.397 nan 8.280 nan 0.000 0.580 243 R N 1.174 121.803 120.500 0.214 0.000 2.795 243 R HA 0.212 4.554 4.340 0.003 0.000 0.275 243 R C 0.326 176.798 176.300 0.286 0.000 0.981 243 R CA -0.848 55.394 56.100 0.237 0.000 0.917 243 R CB 1.101 31.483 30.300 0.136 0.000 1.202 243 R HN 0.695 nan 8.270 nan 0.000 0.469 244 F N 2.851 122.926 119.950 0.209 0.000 2.087 244 F HA -0.265 4.264 4.527 0.004 0.000 0.299 244 F C 2.254 178.139 175.800 0.141 0.000 1.100 244 F CA 2.250 60.336 58.000 0.145 0.000 1.226 244 F CB 0.242 39.233 39.000 -0.014 0.000 0.983 244 F HN 0.618 nan 8.300 nan 0.000 0.479 245 E N -0.520 119.773 120.200 0.155 0.000 2.515 245 E HA -0.183 4.169 4.350 0.003 0.000 0.201 245 E C 1.006 177.520 176.600 -0.143 0.000 1.071 245 E CA 1.129 57.538 56.400 0.015 0.000 0.880 245 E CB -0.780 28.977 29.700 0.095 0.000 0.828 245 E HN 0.467 nan 8.360 nan 0.000 0.540 246 D N 0.237 120.474 120.400 -0.271 0.000 2.317 246 D HA 0.027 4.669 4.640 0.003 0.000 0.211 246 D C -0.217 175.683 176.300 -0.667 0.000 0.966 246 D CA 0.463 54.166 54.000 -0.495 0.000 0.876 246 D CB -0.102 40.302 40.800 -0.659 0.000 0.927 246 D HN 0.168 nan 8.370 nan 0.000 0.519 247 F N 0.649 120.452 119.950 -0.244 0.000 2.450 247 F HA 0.409 4.937 4.527 0.003 0.000 0.332 247 F C 0.586 176.188 175.800 -0.329 0.000 1.093 247 F CA -0.875 56.936 58.000 -0.314 0.000 1.003 247 F CB 1.655 40.403 39.000 -0.420 0.000 1.151 247 F HN -0.358 nan 8.300 nan 0.000 0.474 248 E N 2.848 122.977 120.200 -0.119 0.000 2.321 248 E HA 0.432 4.784 4.350 0.003 0.000 0.278 248 E C -1.863 174.623 176.600 -0.190 0.000 0.902 248 E CA -0.640 55.672 56.400 -0.147 0.000 0.758 248 E CB 1.827 31.461 29.700 -0.110 0.000 1.213 248 E HN 0.428 nan 8.360 nan 0.000 0.426 249 I N 3.448 123.905 120.570 -0.188 0.000 2.354 249 I HA 0.280 4.452 4.170 0.003 0.000 0.292 249 I C -0.046 176.020 176.117 -0.085 0.000 0.989 249 I CA -0.289 60.889 61.300 -0.203 0.000 1.188 249 I CB 1.355 39.199 38.000 -0.261 0.000 1.342 249 I HN 0.666 nan 8.210 nan 0.000 0.457 250 E N 4.174 124.337 120.200 -0.062 0.000 2.183 250 E HA 0.509 4.861 4.350 0.003 0.000 0.271 250 E C 0.547 177.166 176.600 0.032 0.000 0.919 250 E CA -0.373 56.021 56.400 -0.010 0.000 0.781 250 E CB 1.502 31.190 29.700 -0.021 0.000 1.140 250 E HN 0.830 nan 8.360 nan 0.000 0.402 251 G N 3.438 112.268 108.800 0.049 0.000 2.160 251 G HA2 -0.312 3.650 3.960 0.003 0.000 0.244 251 G HA3 -0.312 3.650 3.960 0.003 0.000 0.244 251 G C -0.688 174.281 174.900 0.115 0.000 1.022 251 G CA 0.485 45.621 45.100 0.060 0.000 0.741 251 G HN 0.513 nan 8.290 nan 0.000 0.508 252 Y N 1.187 121.472 120.300 -0.025 0.000 2.452 252 Y HA 0.533 5.085 4.550 0.003 0.000 0.348 252 Y C -0.025 175.855 175.900 -0.033 0.000 0.985 252 Y CA -1.489 56.595 58.100 -0.026 0.000 1.214 252 Y CB 1.311 39.752 38.460 -0.033 0.000 1.136 252 Y HN 0.149 nan 8.280 nan 0.000 0.523 253 D N 8.917 129.110 120.400 -0.344 0.000 2.513 253 D HA 0.307 4.949 4.640 0.003 0.000 0.295 253 D C -2.954 173.063 176.300 -0.471 0.000 1.202 253 D CA -1.776 52.002 54.000 -0.370 0.000 0.849 253 D CB 0.805 41.492 40.800 -0.188 0.000 1.116 253 D HN 0.270 nan 8.370 nan 0.000 0.502 254 P HA 0.182 nan 4.420 nan 0.000 0.278 254 P C -0.094 177.020 177.300 -0.311 0.000 1.266 254 P CA -0.405 62.409 63.100 -0.476 0.000 0.807 254 P CB 1.214 32.561 31.700 -0.589 0.000 1.094 255 H N -0.462 118.528 119.070 -0.133 0.000 2.597 255 H HA 0.224 4.782 4.556 0.003 0.000 0.370 255 H C -1.776 173.509 175.328 -0.071 0.000 1.281 255 H CA -1.030 54.973 56.048 -0.075 0.000 1.422 255 H CB -0.496 29.247 29.762 -0.033 0.000 1.524 255 H HN 0.275 nan 8.280 nan 0.000 0.607 256 P HA -0.023 nan 4.420 nan 0.000 0.267 256 P C 0.204 177.531 177.300 0.045 0.000 1.200 256 P CA 0.065 63.192 63.100 0.045 0.000 0.772 256 P CB 0.317 32.050 31.700 0.054 0.000 0.855 257 G N 2.086 110.901 108.800 0.025 0.000 2.614 257 G HA2 0.351 4.313 3.960 0.003 0.000 0.239 257 G HA3 0.351 4.313 3.960 0.003 0.000 0.239 257 G C -0.573 174.365 174.900 0.063 0.000 1.240 257 G CA -0.354 44.760 45.100 0.024 0.000 0.842 257 G HN 0.429 nan 8.290 nan 0.000 0.584 258 I N 0.520 121.144 120.570 0.090 0.000 2.447 258 I HA 0.264 4.436 4.170 0.003 0.000 0.287 258 I C 0.157 176.381 176.117 0.179 0.000 1.023 258 I CA -0.730 60.663 61.300 0.156 0.000 1.083 258 I CB 2.130 40.300 38.000 0.284 0.000 1.245 258 I HN 0.409 nan 8.210 nan 0.000 0.434 259 K N 5.150 125.619 120.400 0.115 0.000 2.298 259 K HA 0.668 4.990 4.320 0.003 0.000 0.280 259 K C -0.563 176.062 176.600 0.041 0.000 1.032 259 K CA -0.248 56.091 56.287 0.087 0.000 0.958 259 K CB 1.044 33.578 32.500 0.056 0.000 0.978 259 K HN 0.755 nan 8.250 nan 0.000 0.472 260 A N 6.378 129.209 122.820 0.018 0.000 2.466 260 A HA 0.387 4.709 4.320 0.003 0.000 0.291 260 A C -2.500 175.075 177.584 -0.014 0.000 1.234 260 A CA -1.405 50.521 52.037 -0.185 0.000 0.752 260 A CB 0.611 19.311 19.000 -0.499 0.000 1.153 260 A HN 0.663 nan 8.150 nan 0.000 0.458 261 P HA 0.487 nan 4.420 nan 0.000 0.274 261 P C -0.251 177.140 177.300 0.152 0.000 1.246 261 P CA -0.110 63.046 63.100 0.094 0.000 0.795 261 P CB 1.465 33.196 31.700 0.053 0.000 1.006 262 V N -2.585 117.355 119.914 0.044 0.000 2.914 262 V HA 0.862 4.984 4.120 0.003 0.000 0.314 262 V C -0.180 175.874 176.094 -0.068 0.000 1.084 262 V CA -1.308 60.967 62.300 -0.041 0.000 0.963 262 V CB 1.198 32.988 31.823 -0.055 0.000 1.025 262 V HN 0.787 nan 8.190 nan 0.000 0.432 263 A N 3.829 126.582 122.820 -0.112 0.000 2.271 263 A HA 0.907 5.229 4.320 0.003 0.000 0.288 263 A C 0.023 177.563 177.584 -0.074 0.000 1.094 263 A CA -0.401 51.589 52.037 -0.079 0.000 0.828 263 A CB 0.477 19.430 19.000 -0.078 0.000 1.091 263 A HN 1.550 nan 8.150 nan 0.000 0.493 264 I N 0.000 120.536 120.570 -0.057 0.000 2.984 264 I HA 0.000 4.172 4.170 0.003 0.000 0.288 264 I CA 0.000 61.265 61.300 -0.058 0.000 1.566 264 I CB 0.000 37.963 38.000 -0.061 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494