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 2g8x_1_A 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 TGGDTHLWSN HMDQTHLQLS REPRPLPKLI IKRKPESIFD YRFEDFEIEG DATA SEQUENCE YDPHPGIKAP V 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 0.000 176.666 176.600 0.110 0.000 0.988 2 K CA 0.000 56.354 56.287 0.111 0.000 0.838 2 K CB 0.000 32.545 32.500 0.075 0.000 1.064 3 Q N -0.099 119.772 119.800 0.119 0.000 2.170 3 Q HA -0.153 4.190 4.340 0.006 0.000 0.203 3 Q C 1.624 177.711 176.000 0.146 0.000 0.976 3 Q CA 1.910 57.760 55.803 0.079 0.000 0.858 3 Q CB -0.073 28.627 28.738 -0.062 0.000 0.907 3 Q HN 0.362 nan 8.270 nan 0.000 0.433 4 Y N 1.043 121.405 120.300 0.104 0.000 2.163 4 Y HA -0.176 4.377 4.550 0.006 0.000 0.288 4 Y C 1.766 177.675 175.900 0.014 0.000 1.136 4 Y CA 1.289 59.419 58.100 0.051 0.000 1.147 4 Y CB -0.125 38.362 38.460 0.045 0.000 0.987 4 Y HN -0.010 nan 8.280 nan 0.000 0.509 5 L N -0.094 121.168 121.223 0.065 0.000 2.093 5 L HA -0.183 4.161 4.340 0.006 0.000 0.208 5 L C 2.288 179.114 176.870 -0.073 0.000 1.085 5 L CA 1.570 56.391 54.840 -0.032 0.000 0.755 5 L CB -0.582 41.518 42.059 0.068 0.000 0.904 5 L HN 0.265 nan 8.230 nan 0.000 0.435 6 E N 0.164 120.349 120.200 -0.025 0.000 2.085 6 E HA -0.277 4.077 4.350 0.006 0.000 0.194 6 E C 2.082 178.637 176.600 -0.076 0.000 0.994 6 E CA 1.297 57.685 56.400 -0.021 0.000 0.801 6 E CB -0.177 29.537 29.700 0.023 0.000 0.743 6 E HN 0.254 nan 8.360 nan 0.000 0.453 7 L N 0.629 121.767 121.223 -0.142 0.000 2.017 7 L HA -0.175 4.168 4.340 0.006 0.000 0.208 7 L C 2.145 178.823 176.870 -0.320 0.000 1.073 7 L CA 1.740 56.389 54.840 -0.319 0.000 0.745 7 L CB -0.378 41.440 42.059 -0.401 0.000 0.894 7 L HN 0.153 nan 8.230 nan 0.000 0.432 8 M N -1.061 118.324 119.600 -0.359 0.000 2.082 8 M HA -0.291 4.192 4.480 0.006 0.000 0.258 8 M C 2.371 178.581 176.300 -0.150 0.000 1.069 8 M CA 2.261 57.399 55.300 -0.269 0.000 1.102 8 M CB -0.467 31.978 32.600 -0.259 0.000 1.336 8 M HN 0.363 nan 8.290 nan 0.000 0.404 9 Q N 0.657 120.392 119.800 -0.109 0.000 2.167 9 Q HA -0.147 4.197 4.340 0.006 0.000 0.202 9 Q C 1.805 177.775 176.000 -0.049 0.000 0.970 9 Q CA 1.681 57.455 55.803 -0.049 0.000 0.855 9 Q CB -0.172 28.553 28.738 -0.022 0.000 0.911 9 Q HN 0.362 nan 8.270 nan 0.000 0.438 10 K N -0.941 119.413 120.400 -0.078 0.000 2.057 10 K HA -0.105 4.219 4.320 0.006 0.000 0.207 10 K C 1.758 178.317 176.600 -0.068 0.000 1.049 10 K CA 1.415 57.663 56.287 -0.064 0.000 0.931 10 K CB 0.004 32.453 32.500 -0.086 0.000 0.714 10 K HN 0.148 nan 8.250 nan 0.000 0.440 11 V N 1.808 121.660 119.914 -0.105 0.000 2.358 11 V HA -0.246 3.878 4.120 0.006 0.000 0.246 11 V C 2.298 178.367 176.094 -0.041 0.000 1.047 11 V CA 1.484 63.738 62.300 -0.077 0.000 1.035 11 V CB -0.370 31.395 31.823 -0.097 0.000 0.658 11 V HN 0.317 nan 8.190 nan 0.000 0.452 12 L N -0.171 121.031 121.223 -0.035 0.000 2.046 12 L HA -0.199 4.145 4.340 0.006 0.000 0.208 12 L C 2.383 179.257 176.870 0.007 0.000 1.077 12 L CA 1.686 56.525 54.840 -0.001 0.000 0.747 12 L CB -0.754 41.323 42.059 0.030 0.000 0.896 12 L HN 0.337 nan 8.230 nan 0.000 0.432 13 D N -0.411 119.990 120.400 0.001 0.000 2.117 13 D HA -0.127 4.516 4.640 0.006 0.000 0.198 13 D C 1.986 178.289 176.300 0.005 0.000 0.982 13 D CA 1.129 55.132 54.000 0.005 0.000 0.828 13 D CB 0.084 40.886 40.800 0.003 0.000 0.967 13 D HN 0.339 nan 8.370 nan 0.000 0.464 14 E N -0.281 119.920 120.200 0.001 0.000 2.514 14 E HA 0.183 4.537 4.350 0.006 0.000 0.215 14 E C 1.061 177.666 176.600 0.008 0.000 0.946 14 E CA -0.049 56.355 56.400 0.008 0.000 1.038 14 E CB 0.327 30.035 29.700 0.014 0.000 1.069 14 E HN 0.032 nan 8.360 nan 0.000 0.503 15 G N 2.324 111.124 108.800 -0.000 0.000 2.380 15 G HA2 0.234 4.198 3.960 0.006 0.000 0.242 15 G HA3 0.234 4.198 3.960 0.006 0.000 0.242 15 G C 0.301 175.200 174.900 -0.002 0.000 1.298 15 G CA 0.265 45.364 45.100 -0.001 0.000 0.878 15 G HN 0.061 nan 8.290 nan 0.000 0.542 16 T N 0.234 114.787 114.554 -0.003 0.000 2.925 16 T HA 0.493 4.847 4.350 0.006 0.000 0.285 16 T C -0.003 174.681 174.700 -0.027 0.000 1.021 16 T CA -0.798 61.296 62.100 -0.010 0.000 1.042 16 T CB 1.787 70.652 68.868 -0.006 0.000 1.037 16 T HN 0.523 nan 8.240 nan 0.000 0.481 17 Q N 1.199 120.982 119.800 -0.027 0.000 2.289 17 Q HA 0.291 4.634 4.340 0.006 0.000 0.273 17 Q C -0.464 175.505 176.000 -0.051 0.000 1.029 17 Q CA 0.339 56.119 55.803 -0.039 0.000 0.896 17 Q CB 0.640 29.364 28.738 -0.024 0.000 1.182 17 Q HN 0.490 nan 8.270 nan 0.000 0.385 18 K N 2.589 122.941 120.400 -0.081 0.000 2.601 18 K HA 0.211 4.535 4.320 0.006 0.000 0.249 18 K C -0.932 175.602 176.600 -0.111 0.000 0.966 18 K CA -0.524 55.708 56.287 -0.091 0.000 0.827 18 K CB 1.241 33.673 32.500 -0.113 0.000 1.178 18 K HN 0.503 nan 8.250 nan 0.000 0.437 19 N N 1.550 120.213 118.700 -0.061 0.000 2.290 19 N HA 0.132 4.876 4.740 0.006 0.000 0.269 19 N C -0.955 174.536 175.510 -0.031 0.000 1.295 19 N CA 0.491 53.523 53.050 -0.031 0.000 0.932 19 N CB 0.612 39.099 38.487 0.001 0.000 1.128 19 N HN 0.629 nan 8.380 nan 0.000 0.532 20 D N -3.185 117.239 120.400 0.040 0.000 2.713 20 D HA 0.244 4.887 4.640 0.006 0.000 0.306 20 D C 0.375 176.748 176.300 0.122 0.000 1.299 20 D CA -0.754 53.302 54.000 0.093 0.000 0.823 20 D CB 0.753 41.668 40.800 0.193 0.000 1.353 20 D HN 0.366 nan 8.370 nan 0.000 0.447 21 R N -0.490 120.099 120.500 0.149 0.000 2.117 21 R HA -0.171 4.173 4.340 0.006 0.000 0.243 21 R C 1.455 177.814 176.300 0.098 0.000 1.143 21 R CA 2.102 58.277 56.100 0.124 0.000 0.968 21 R CB -1.524 28.867 30.300 0.152 0.000 0.863 21 R HN 0.566 nan 8.270 nan 0.000 0.444 22 T N -0.947 113.679 114.554 0.120 0.000 3.051 22 T HA 0.205 4.559 4.350 0.006 0.000 0.255 22 T C 1.047 175.789 174.700 0.070 0.000 1.085 22 T CA 1.140 63.279 62.100 0.065 0.000 1.109 22 T CB -0.283 68.588 68.868 0.006 0.000 0.921 22 T HN 0.660 nan 8.240 nan 0.000 0.488 23 G N 0.606 109.472 108.800 0.111 0.000 2.149 23 G HA2 -0.234 3.730 3.960 0.006 0.000 0.235 23 G HA3 -0.234 3.730 3.960 0.006 0.000 0.235 23 G C 0.684 175.646 174.900 0.103 0.000 1.018 23 G CA 0.731 45.885 45.100 0.089 0.000 0.728 23 G HN 0.528 nan 8.290 nan 0.000 0.508 24 T N -0.186 114.477 114.554 0.182 0.000 3.009 24 T HA 0.448 4.802 4.350 0.006 0.000 0.258 24 T C 1.670 176.497 174.700 0.211 0.000 1.063 24 T CA 1.548 63.767 62.100 0.198 0.000 1.139 24 T CB 0.042 69.052 68.868 0.236 0.000 0.890 24 T HN 2.211 nan 8.240 nan 0.000 0.471 25 G N 1.866 110.789 108.800 0.205 0.000 2.722 25 G HA2 0.011 3.975 3.960 0.006 0.000 0.686 25 G HA3 0.011 3.975 3.960 0.006 0.000 0.686 25 G C -0.165 174.694 174.900 -0.067 0.000 1.282 25 G CA -0.476 44.650 45.100 0.043 0.000 0.817 25 G HN 0.759 nan 8.290 nan 0.000 0.605 26 T N -0.930 113.469 114.554 -0.259 0.000 2.916 26 T HA 0.780 5.134 4.350 0.006 0.000 0.292 26 T C -0.041 174.551 174.700 -0.181 0.000 1.064 26 T CA -1.038 60.840 62.100 -0.371 0.000 1.011 26 T CB 2.021 70.436 68.868 -0.755 0.000 1.152 26 T HN 0.983 nan 8.240 nan 0.000 0.510 27 L N 2.139 123.288 121.223 -0.123 0.000 2.272 27 L HA 0.661 5.005 4.340 0.006 0.000 0.289 27 L C 0.201 177.047 176.870 -0.040 0.000 1.032 27 L CA -0.651 54.151 54.840 -0.063 0.000 0.810 27 L CB 1.646 43.684 42.059 -0.035 0.000 1.205 27 L HN 0.869 nan 8.230 nan 0.000 0.422 28 S N 4.758 120.445 115.700 -0.021 0.000 2.526 28 S HA 0.795 5.269 4.470 0.006 0.000 0.293 28 S C -0.655 173.975 174.600 0.050 0.000 1.092 28 S CA -0.675 57.544 58.200 0.031 0.000 0.980 28 S CB 1.389 64.592 63.200 0.005 0.000 1.048 28 S HN 0.510 nan 8.310 nan 0.000 0.483 29 I N 0.704 121.323 120.570 0.081 0.000 2.957 29 I HA 0.808 4.982 4.170 0.006 0.000 0.310 29 I C -1.618 174.625 176.117 0.209 0.000 1.063 29 I CA -1.175 60.190 61.300 0.108 0.000 1.033 29 I CB 1.902 39.935 38.000 0.055 0.000 1.230 29 I HN 0.598 nan 8.210 nan 0.000 0.447 30 F N 2.647 122.616 119.950 0.030 0.000 2.460 30 F HA 0.767 5.297 4.527 0.005 0.000 0.341 30 F C 0.188 176.010 175.800 0.037 0.000 1.130 30 F CA -0.204 57.815 58.000 0.033 0.000 0.962 30 F CB 1.244 40.257 39.000 0.022 0.000 1.171 30 F HN 0.966 nan 8.300 nan 0.000 0.436 31 G N 4.054 112.548 108.800 -0.511 0.000 3.436 31 G HA2 0.131 4.095 3.960 0.006 0.000 0.685 31 G HA3 0.131 4.095 3.960 0.006 0.000 0.685 31 G C -1.800 173.039 174.900 -0.102 0.000 1.039 31 G CA -0.463 44.359 45.100 -0.462 0.000 0.879 31 G HN 1.260 nan 8.290 nan 0.000 0.478 32 H N 0.634 119.580 119.070 -0.208 0.000 3.046 32 H HA 0.783 5.343 4.556 0.006 0.000 0.361 32 H C -0.666 174.624 175.328 -0.062 0.000 1.235 32 H CA -0.289 55.728 56.048 -0.051 0.000 1.146 32 H CB 2.114 31.945 29.762 0.115 0.000 1.859 32 H HN 0.794 nan 8.280 nan 0.000 0.548 33 Q N 3.766 123.310 119.800 -0.427 0.000 2.345 33 Q HA 0.553 4.897 4.340 0.006 0.000 0.275 33 Q C -1.707 174.146 176.000 -0.244 0.000 1.063 33 Q CA -0.877 54.791 55.803 -0.226 0.000 0.819 33 Q CB 2.013 30.598 28.738 -0.255 0.000 1.356 33 Q HN 0.686 nan 8.270 nan 0.000 0.418 34 M N 2.260 121.825 119.600 -0.058 0.000 2.530 34 M HA 0.559 5.043 4.480 0.006 0.000 0.307 34 M C -0.987 175.088 176.300 -0.375 0.000 1.161 34 M CA -0.714 54.447 55.300 -0.232 0.000 0.903 34 M CB 2.768 35.268 32.600 -0.167 0.000 1.711 34 M HN 0.511 nan 8.290 nan 0.000 0.451 35 R N 1.768 121.952 120.500 -0.527 0.000 2.480 35 R HA 0.631 4.974 4.340 0.006 0.000 0.306 35 R C -2.081 173.882 176.300 -0.561 0.000 0.958 35 R CA -0.336 55.518 56.100 -0.409 0.000 0.861 35 R CB 1.141 31.300 30.300 -0.234 0.000 1.171 35 R HN 0.574 nan 8.270 nan 0.000 0.445 36 F N 3.028 122.985 119.950 0.011 0.000 2.403 36 F HA 0.295 4.825 4.527 0.006 0.000 0.355 36 F C 0.447 176.284 175.800 0.061 0.000 1.119 36 F CA -0.728 57.302 58.000 0.051 0.000 1.007 36 F CB 1.482 40.539 39.000 0.096 0.000 1.194 36 F HN 0.493 nan 8.300 nan 0.000 0.443 37 N N 4.377 123.170 118.700 0.156 0.000 2.406 37 N HA 0.122 4.866 4.740 0.006 0.000 0.265 37 N C 0.943 176.545 175.510 0.154 0.000 1.203 37 N CA -0.214 52.913 53.050 0.128 0.000 0.945 37 N CB 0.649 39.183 38.487 0.078 0.000 1.165 37 N HN 0.739 nan 8.380 nan 0.000 0.485 38 L N 2.417 123.732 121.223 0.153 0.000 2.362 38 L HA -0.113 4.230 4.340 0.006 0.000 0.219 38 L C 2.205 179.173 176.870 0.162 0.000 1.134 38 L CA 0.427 55.363 54.840 0.160 0.000 0.807 38 L CB -0.261 41.861 42.059 0.105 0.000 0.927 38 L HN 0.626 nan 8.230 nan 0.000 0.447 39 Q N 0.134 120.005 119.800 0.119 0.000 2.291 39 Q HA -0.172 4.171 4.340 0.006 0.000 0.205 39 Q C 1.585 177.649 176.000 0.108 0.000 0.970 39 Q CA 1.286 57.153 55.803 0.107 0.000 0.876 39 Q CB -0.123 28.663 28.738 0.079 0.000 0.935 39 Q HN 0.409 nan 8.270 nan 0.000 0.455 40 D N -1.093 119.374 120.400 0.111 0.000 2.234 40 D HA 0.169 4.813 4.640 0.006 0.000 0.205 40 D C 0.596 176.964 176.300 0.113 0.000 0.962 40 D CA 1.261 55.322 54.000 0.102 0.000 0.855 40 D CB 0.484 41.344 40.800 0.099 0.000 0.951 40 D HN 0.264 nan 8.370 nan 0.000 0.500 41 G N -0.482 108.401 108.800 0.139 0.000 2.352 41 G HA2 0.137 4.100 3.960 0.006 0.000 0.302 41 G HA3 0.137 4.100 3.960 0.006 0.000 0.302 41 G C -1.749 173.253 174.900 0.169 0.000 1.370 41 G CA -1.106 44.084 45.100 0.151 0.000 0.918 41 G HN 0.004 nan 8.290 nan 0.000 0.610 42 F N 2.933 122.888 119.950 0.009 0.000 2.438 42 F HA 0.571 5.102 4.527 0.006 0.000 0.356 42 F C -1.395 174.347 175.800 -0.097 0.000 1.099 42 F CA -2.194 55.775 58.000 -0.053 0.000 1.185 42 F CB 1.693 40.588 39.000 -0.175 0.000 1.115 42 F HN 0.164 nan 8.300 nan 0.000 0.526 43 P HA 0.061 nan 4.420 nan 0.000 0.226 43 P C -0.823 176.136 177.300 -0.569 0.000 1.783 43 P CA -0.017 62.750 63.100 -0.555 0.000 0.980 43 P CB 0.158 31.391 31.700 -0.779 0.000 1.967 44 L N 2.797 123.848 121.223 -0.286 0.000 2.257 44 L HA 0.204 4.548 4.340 0.006 0.000 0.290 44 L C 0.065 176.858 176.870 -0.129 0.000 1.044 44 L CA -0.633 54.070 54.840 -0.228 0.000 0.810 44 L CB 1.298 43.204 42.059 -0.255 0.000 1.193 44 L HN -0.126 nan 8.230 nan 0.000 0.425 45 V N 4.762 124.557 119.914 -0.199 0.000 2.625 45 V HA -0.068 4.056 4.120 0.006 0.000 0.305 45 V C 1.541 177.690 176.094 0.091 0.000 1.055 45 V CA 1.348 63.555 62.300 -0.155 0.000 1.209 45 V CB 0.464 32.039 31.823 -0.414 0.000 0.877 45 V HN 1.022 nan 8.190 nan 0.000 0.489 46 T N -0.590 114.040 114.554 0.126 0.000 3.022 46 T HA -0.045 4.308 4.350 0.006 0.000 0.250 46 T C 1.394 176.184 174.700 0.150 0.000 1.060 46 T CA 0.495 62.684 62.100 0.148 0.000 1.013 46 T CB -0.032 68.918 68.868 0.137 0.000 0.982 46 T HN 0.768 nan 8.240 nan 0.000 0.508 47 T N 0.269 114.897 114.554 0.124 0.000 3.148 47 T HA 0.217 4.571 4.350 0.006 0.000 0.253 47 T C 0.451 175.199 174.700 0.081 0.000 1.134 47 T CA -0.237 61.918 62.100 0.092 0.000 1.051 47 T CB -0.477 68.399 68.868 0.014 0.000 0.959 47 T HN 0.771 nan 8.240 nan 0.000 0.525 48 K N 0.284 120.725 120.400 0.067 0.000 2.527 48 K HA 0.470 4.794 4.320 0.006 0.000 0.260 48 K C -1.011 175.592 176.600 0.005 0.000 0.937 48 K CA -1.201 55.121 56.287 0.058 0.000 0.826 48 K CB 1.881 34.420 32.500 0.065 0.000 1.359 48 K HN -0.023 nan 8.250 nan 0.000 0.434 49 R N 2.077 122.559 120.500 -0.031 0.000 2.458 49 R HA 0.129 4.472 4.340 0.006 0.000 0.303 49 R C -1.053 175.135 176.300 -0.187 0.000 1.013 49 R CA -0.012 56.019 56.100 -0.116 0.000 1.026 49 R CB 0.012 30.230 30.300 -0.137 0.000 0.948 49 R HN 0.700 nan 8.270 nan 0.000 0.417 50 C N 3.248 122.479 119.300 -0.115 0.000 2.595 50 C HA 0.538 5.002 4.460 0.006 0.000 0.338 50 C C -1.003 173.729 174.990 -0.430 0.000 1.219 50 C CA -0.769 58.097 59.018 -0.254 0.000 1.811 50 C CB 1.309 28.969 27.740 -0.133 0.000 2.313 50 C HN 0.890 nan 8.230 nan 0.000 0.499 51 H N 0.281 119.343 119.070 -0.014 0.000 2.689 51 H HA 0.376 4.935 4.556 0.006 0.000 0.346 51 H C 0.375 175.627 175.328 -0.127 0.000 1.037 51 H CA -0.680 55.350 56.048 -0.030 0.000 1.234 51 H CB 0.775 30.553 29.762 0.027 0.000 1.572 51 H HN 0.448 nan 8.280 nan 0.000 0.524 52 L N 1.314 122.482 121.223 -0.091 0.000 2.465 52 L HA -0.013 4.331 4.340 0.006 0.000 0.224 52 L C 2.658 179.468 176.870 -0.101 0.000 1.145 52 L CA 0.600 55.311 54.840 -0.216 0.000 0.834 52 L CB -0.159 41.693 42.059 -0.345 0.000 0.944 52 L HN 0.627 nan 8.230 nan 0.000 0.451 53 R N 0.367 120.929 120.500 0.104 0.000 2.103 53 R HA -0.194 4.150 4.340 0.006 0.000 0.234 53 R C 2.326 178.793 176.300 0.278 0.000 1.132 53 R CA 2.270 58.569 56.100 0.332 0.000 0.925 53 R CB -0.180 30.286 30.300 0.276 0.000 0.842 53 R HN 0.198 nan 8.270 nan 0.000 0.430 54 S N 0.497 116.304 115.700 0.179 0.000 2.402 54 S HA -0.061 4.412 4.470 0.006 0.000 0.229 54 S C 1.920 176.611 174.600 0.153 0.000 1.021 54 S CA 1.182 59.520 58.200 0.229 0.000 0.974 54 S CB -0.176 63.212 63.200 0.313 0.000 0.800 54 S HN 0.308 nan 8.310 nan 0.000 0.484 55 I N 1.356 121.803 120.570 -0.204 0.000 2.142 55 I HA -0.205 3.969 4.170 0.006 0.000 0.240 55 I C 2.066 178.021 176.117 -0.270 0.000 1.078 55 I CA 1.302 62.275 61.300 -0.546 0.000 1.343 55 I CB -0.451 37.043 38.000 -0.844 0.000 1.046 55 I HN 0.243 nan 8.210 nan 0.000 0.405 56 I N -0.041 120.380 120.570 -0.250 0.000 2.127 56 I HA -0.335 3.839 4.170 0.006 0.000 0.241 56 I C 2.699 178.804 176.117 -0.019 0.000 1.075 56 I CA 1.427 62.562 61.300 -0.276 0.000 1.334 56 I CB -0.721 37.034 38.000 -0.408 0.000 1.040 56 I HN 0.304 nan 8.210 nan 0.000 0.405 57 H N 0.303 119.510 119.070 0.229 0.000 2.353 57 H HA -0.188 4.372 4.556 0.006 0.000 0.300 57 H C 2.129 177.614 175.328 0.262 0.000 1.090 57 H CA 1.582 57.823 56.048 0.323 0.000 1.327 57 H CB -0.240 29.643 29.762 0.201 0.000 1.383 57 H HN 0.450 nan 8.280 nan 0.000 0.508 58 E N 0.410 120.736 120.200 0.211 0.000 2.051 58 E HA -0.146 4.208 4.350 0.006 0.000 0.192 58 E C 2.239 178.662 176.600 -0.295 0.000 0.991 58 E CA 0.641 57.049 56.400 0.012 0.000 0.799 58 E CB 0.003 29.741 29.700 0.063 0.000 0.748 58 E HN 0.152 nan 8.360 nan 0.000 0.449 59 L N 1.122 122.240 121.223 -0.176 0.000 2.046 59 L HA -0.155 4.189 4.340 0.006 0.000 0.208 59 L C 2.234 179.153 176.870 0.083 0.000 1.077 59 L CA 1.467 56.264 54.840 -0.072 0.000 0.747 59 L CB -0.509 41.498 42.059 -0.087 0.000 0.896 59 L HN 0.199 nan 8.230 nan 0.000 0.432 60 L N -2.087 119.209 121.223 0.121 0.000 2.042 60 L HA -0.255 4.089 4.340 0.006 0.000 0.210 60 L C 2.410 179.343 176.870 0.105 0.000 1.076 60 L CA 1.713 56.659 54.840 0.178 0.000 0.749 60 L CB -0.852 41.357 42.059 0.251 0.000 0.893 60 L HN 0.521 nan 8.230 nan 0.000 0.432 61 W N 0.779 121.975 121.300 -0.174 0.000 2.355 61 W HA -0.236 4.429 4.660 0.007 0.000 0.309 61 W C 2.328 178.803 176.519 -0.073 0.000 1.206 61 W CA 1.297 58.485 57.345 -0.261 0.000 1.284 61 W CB -0.416 28.964 29.460 -0.133 0.000 1.145 61 W HN -0.026 nan 8.180 nan 0.000 0.502 62 F N 0.613 120.489 119.950 -0.123 0.000 2.091 62 F HA -0.229 4.303 4.527 0.008 0.000 0.299 62 F C 2.353 178.055 175.800 -0.163 0.000 1.103 62 F CA 1.528 59.241 58.000 -0.478 0.000 1.228 62 F CB -1.605 36.942 39.000 -0.756 0.000 0.984 62 F HN -0.118 nan 8.300 nan 0.000 0.477 63 L N -0.578 120.859 121.223 0.355 0.000 2.191 63 L HA -0.203 4.140 4.340 0.006 0.000 0.212 63 L C 2.320 179.422 176.870 0.387 0.000 1.103 63 L CA 0.862 56.017 54.840 0.526 0.000 0.769 63 L CB -0.581 41.786 42.059 0.513 0.000 0.908 63 L HN 0.135 nan 8.230 nan 0.000 0.438 64 Q N -0.091 119.797 119.800 0.146 0.000 2.436 64 Q HA -0.006 4.337 4.340 0.006 0.000 0.209 64 Q C 1.665 177.617 176.000 -0.080 0.000 0.965 64 Q CA 0.949 56.752 55.803 0.001 0.000 0.910 64 Q CB 0.035 28.728 28.738 -0.074 0.000 0.980 64 Q HN 0.589 nan 8.270 nan 0.000 0.491 65 G N 1.512 110.262 108.800 -0.084 0.000 2.136 65 G HA2 -0.230 3.734 3.960 0.006 0.000 0.242 65 G HA3 -0.230 3.734 3.960 0.006 0.000 0.242 65 G C -0.273 174.479 174.900 -0.247 0.000 0.989 65 G CA 0.308 45.332 45.100 -0.126 0.000 0.682 65 G HN 0.336 nan 8.290 nan 0.000 0.522 66 D N 0.327 120.486 120.400 -0.403 0.000 2.256 66 D HA 0.583 5.226 4.640 0.006 0.000 0.250 66 D C 1.576 177.420 176.300 -0.760 0.000 1.093 66 D CA 0.596 54.328 54.000 -0.446 0.000 0.882 66 D CB 1.098 41.689 40.800 -0.348 0.000 1.185 66 D HN 0.307 nan 8.370 nan 0.000 0.437 67 T N -0.062 114.285 114.554 -0.345 0.000 3.111 67 T HA 0.200 4.554 4.350 0.006 0.000 0.284 67 T C 0.389 175.147 174.700 0.096 0.000 0.983 67 T CA -0.613 61.332 62.100 -0.258 0.000 0.900 67 T CB -0.347 68.380 68.868 -0.236 0.000 1.132 67 T HN 0.249 nan 8.240 nan 0.000 0.531 68 N N 1.461 120.286 118.700 0.207 0.000 2.438 68 N HA 0.447 5.190 4.740 0.006 0.000 0.282 68 N C 1.156 176.877 175.510 0.352 0.000 1.037 68 N CA -0.824 52.359 53.050 0.222 0.000 0.942 68 N CB 1.031 39.590 38.487 0.121 0.000 1.136 68 N HN 0.378 nan 8.380 nan 0.000 0.481 69 I N 1.034 121.664 120.570 0.100 0.000 3.444 69 I HA 0.158 4.331 4.170 0.006 0.000 0.287 69 I C 1.532 177.489 176.117 -0.266 0.000 1.302 69 I CA 0.224 61.417 61.300 -0.179 0.000 1.368 69 I CB -0.224 37.587 38.000 -0.314 0.000 1.048 69 I HN 0.443 nan 8.210 nan 0.000 0.487 70 A N 1.935 124.708 122.820 -0.078 0.000 1.892 70 A HA -0.306 4.017 4.320 0.006 0.000 0.218 70 A C 2.308 179.898 177.584 0.009 0.000 1.188 70 A CA 2.161 54.179 52.037 -0.031 0.000 0.631 70 A CB -1.252 17.778 19.000 0.049 0.000 0.822 70 A HN 0.704 nan 8.150 nan 0.000 0.447 71 Y N 0.633 120.926 120.300 -0.011 0.000 2.165 71 Y HA -0.218 4.335 4.550 0.006 0.000 0.286 71 Y C 1.940 177.749 175.900 -0.151 0.000 1.155 71 Y CA 2.021 60.115 58.100 -0.011 0.000 1.164 71 Y CB -0.318 38.237 38.460 0.158 0.000 0.978 71 Y HN 0.237 nan 8.280 nan 0.000 0.513 72 L N -0.894 120.125 121.223 -0.339 0.000 2.046 72 L HA -0.258 4.086 4.340 0.006 0.000 0.208 72 L C 2.484 179.199 176.870 -0.258 0.000 1.077 72 L CA 1.759 56.334 54.840 -0.442 0.000 0.747 72 L CB -0.917 40.850 42.059 -0.486 0.000 0.896 72 L HN 0.376 nan 8.230 nan 0.000 0.432 73 H N -0.050 118.861 119.070 -0.266 0.000 2.353 73 H HA -0.176 4.384 4.556 0.007 0.000 0.300 73 H C 2.164 177.347 175.328 -0.242 0.000 1.090 73 H CA 1.219 57.146 56.048 -0.203 0.000 1.327 73 H CB 0.170 29.863 29.762 -0.115 0.000 1.383 73 H HN 0.412 nan 8.280 nan 0.000 0.508 74 E N 0.551 120.670 120.200 -0.135 0.000 2.209 74 E HA -0.166 4.187 4.350 0.006 0.000 0.196 74 E C 0.856 177.252 176.600 -0.339 0.000 0.993 74 E CA 1.144 57.420 56.400 -0.205 0.000 0.819 74 E CB -0.056 29.535 29.700 -0.181 0.000 0.745 74 E HN 0.523 nan 8.360 nan 0.000 0.477 75 N N 0.394 118.773 118.700 -0.536 0.000 2.238 75 N HA 0.074 4.818 4.740 0.006 0.000 0.222 75 N C -0.542 174.664 175.510 -0.505 0.000 1.133 75 N CA -0.080 52.558 53.050 -0.687 0.000 0.854 75 N CB 0.341 38.028 38.487 -1.332 0.000 1.041 75 N HN 0.112 nan 8.380 nan 0.000 0.510 76 N N 0.081 118.590 118.700 -0.317 0.000 2.754 76 N HA -0.184 4.560 4.740 0.006 0.000 0.248 76 N C -1.298 174.104 175.510 -0.179 0.000 1.093 76 N CA -0.068 52.848 53.050 -0.223 0.000 0.699 76 N CB -0.619 37.747 38.487 -0.201 0.000 1.016 76 N HN -0.076 nan 8.380 nan 0.000 0.552 77 V N 1.774 121.585 119.914 -0.172 0.000 2.370 77 V HA 0.238 4.361 4.120 0.006 0.000 0.283 77 V C 1.395 177.487 176.094 -0.004 0.000 1.023 77 V CA 0.306 62.556 62.300 -0.083 0.000 0.857 77 V CB 1.382 33.153 31.823 -0.087 0.000 0.985 77 V HN 0.414 nan 8.190 nan 0.000 0.443 78 T N 1.060 115.617 114.554 0.005 0.000 3.054 78 T HA 0.110 4.463 4.350 0.006 0.000 0.255 78 T C 1.450 176.178 174.700 0.046 0.000 1.035 78 T CA 0.406 62.531 62.100 0.042 0.000 0.941 78 T CB -0.232 68.629 68.868 -0.011 0.000 1.026 78 T HN 0.612 nan 8.240 nan 0.000 0.533 79 I N -3.259 117.307 120.570 -0.007 0.000 2.614 79 I HA 0.174 4.348 4.170 0.006 0.000 0.258 79 I C 1.499 177.507 176.117 -0.180 0.000 1.189 79 I CA 0.728 61.944 61.300 -0.140 0.000 1.462 79 I CB -0.486 37.350 38.000 -0.274 0.000 1.092 79 I HN 0.178 nan 8.210 nan 0.000 0.442 80 W N 1.541 122.870 121.300 0.049 0.000 3.239 80 W HA 0.171 4.834 4.660 0.006 0.000 0.348 80 W C 1.489 178.130 176.519 0.204 0.000 1.183 80 W CA -0.442 56.993 57.345 0.150 0.000 1.819 80 W CB 0.192 29.673 29.460 0.035 0.000 1.091 80 W HN 0.050 nan 8.180 nan 0.000 0.629 81 D N 0.565 121.153 120.400 0.314 0.000 2.144 81 D HA -0.169 4.474 4.640 0.006 0.000 0.199 81 D C 1.816 178.229 176.300 0.189 0.000 0.984 81 D CA 1.305 55.457 54.000 0.253 0.000 0.834 81 D CB -0.109 40.813 40.800 0.203 0.000 0.955 81 D HN 0.123 nan 8.370 nan 0.000 0.465 82 E N -0.864 119.415 120.200 0.132 0.000 2.418 82 E HA -0.103 4.251 4.350 0.006 0.000 0.197 82 E C 1.464 177.956 176.600 -0.179 0.000 1.026 82 E CA 0.369 56.717 56.400 -0.087 0.000 0.862 82 E CB -0.192 29.365 29.700 -0.239 0.000 0.799 82 E HN 0.545 nan 8.360 nan 0.000 0.518 83 W N 0.665 122.083 121.300 0.197 0.000 3.013 83 W HA 0.346 5.009 4.660 0.005 0.000 0.280 83 W C 0.849 177.488 176.519 0.201 0.000 1.249 83 W CA -0.038 57.454 57.345 0.244 0.000 1.577 83 W CB 0.387 30.110 29.460 0.439 0.000 1.057 83 W HN -0.168 nan 8.180 nan 0.000 0.613 84 A N 1.712 124.747 122.820 0.358 0.000 2.340 84 A HA 0.344 4.668 4.320 0.006 0.000 0.268 84 A C 0.197 177.865 177.584 0.140 0.000 1.100 84 A CA -0.305 51.868 52.037 0.226 0.000 0.803 84 A CB 0.061 19.160 19.000 0.166 0.000 1.043 84 A HN 0.189 nan 8.150 nan 0.000 0.488 85 D N 0.251 120.713 120.400 0.104 0.000 2.440 85 D HA 0.104 4.748 4.640 0.006 0.000 0.269 85 D C 0.982 177.315 176.300 0.056 0.000 1.249 85 D CA 0.251 54.293 54.000 0.070 0.000 1.055 85 D CB -0.035 40.798 40.800 0.056 0.000 1.104 85 D HN 0.663 nan 8.370 nan 0.000 0.561 86 E N -0.997 119.228 120.200 0.042 0.000 2.209 86 E HA -0.292 4.062 4.350 0.006 0.000 0.196 86 E C 1.213 177.835 176.600 0.036 0.000 0.993 86 E CA 1.293 57.715 56.400 0.037 0.000 0.819 86 E CB -0.426 29.290 29.700 0.027 0.000 0.745 86 E HN 0.370 nan 8.360 nan 0.000 0.477 87 N N 0.022 118.742 118.700 0.033 0.000 2.398 87 N HA 0.029 4.773 4.740 0.006 0.000 0.188 87 N C 0.887 176.413 175.510 0.028 0.000 1.122 87 N CA 0.906 53.973 53.050 0.029 0.000 0.866 87 N CB 0.590 39.092 38.487 0.024 0.000 0.970 87 N HN 0.375 nan 8.380 nan 0.000 0.462 88 G N -0.394 108.424 108.800 0.030 0.000 2.157 88 G HA2 -0.224 3.740 3.960 0.006 0.000 0.248 88 G HA3 -0.224 3.740 3.960 0.006 0.000 0.248 88 G C -0.599 174.323 174.900 0.038 0.000 0.979 88 G CA 0.119 45.225 45.100 0.010 0.000 0.650 88 G HN 0.382 nan 8.290 nan 0.000 0.529 89 D N -0.310 120.118 120.400 0.048 0.000 2.255 89 D HA 0.546 5.190 4.640 0.006 0.000 0.249 89 D C 1.438 177.776 176.300 0.063 0.000 1.078 89 D CA -0.243 53.785 54.000 0.047 0.000 0.896 89 D CB 1.379 42.194 40.800 0.026 0.000 1.194 89 D HN 0.143 nan 8.370 nan 0.000 0.429 90 L N 1.041 122.287 121.223 0.039 0.000 2.766 90 L HA 0.270 4.613 4.340 0.006 0.000 0.242 90 L C 1.231 178.085 176.870 -0.028 0.000 1.136 90 L CA -0.011 54.847 54.840 0.030 0.000 0.933 90 L CB 0.082 42.112 42.059 -0.049 0.000 1.241 90 L HN 0.634 nan 8.230 nan 0.000 0.522 91 G N 1.492 110.265 108.800 -0.045 0.000 2.725 91 G HA2 -0.192 3.772 3.960 0.006 0.000 0.220 91 G HA3 -0.192 3.772 3.960 0.006 0.000 0.220 91 G C -2.579 172.238 174.900 -0.137 0.000 1.357 91 G CA -0.549 44.504 45.100 -0.078 0.000 0.866 91 G HN -0.003 nan 8.290 nan 0.000 0.548 92 P HA 0.342 nan 4.420 nan 0.000 0.226 92 P C 0.973 178.112 177.300 -0.267 0.000 1.783 92 P CA 0.457 63.437 63.100 -0.199 0.000 0.980 92 P CB -0.294 31.290 31.700 -0.194 0.000 1.967 93 V N -1.256 118.473 119.914 -0.307 0.000 3.781 93 V HA 0.116 4.239 4.120 0.006 0.000 0.271 93 V C 1.605 177.428 176.094 -0.451 0.000 0.951 93 V CA -0.263 61.769 62.300 -0.448 0.000 0.896 93 V CB -1.153 30.385 31.823 -0.475 0.000 1.224 93 V HN 0.078 nan 8.190 nan 0.000 0.403 94 Y N 1.369 121.417 120.300 -0.421 0.000 1.980 94 Y HA -0.278 4.277 4.550 0.009 0.000 0.249 94 Y C 2.799 178.231 175.900 -0.781 0.000 1.215 94 Y CA 2.841 60.513 58.100 -0.712 0.000 1.075 94 Y CB -1.823 35.830 38.460 -1.344 0.000 0.894 94 Y HN 0.741 nan 8.280 nan 0.000 0.503 95 G N -0.697 107.766 108.800 -0.561 0.000 2.476 95 G HA2 -0.382 3.582 3.960 0.006 0.000 0.218 95 G HA3 -0.382 3.582 3.960 0.006 0.000 0.218 95 G C 1.617 176.416 174.900 -0.169 0.000 1.164 95 G CA 1.592 46.447 45.100 -0.407 0.000 0.768 95 G HN 0.365 nan 8.290 nan 0.000 0.560 96 K N 0.182 120.469 120.400 -0.188 0.000 2.057 96 K HA -0.059 4.265 4.320 0.006 0.000 0.207 96 K C 2.571 179.192 176.600 0.034 0.000 1.049 96 K CA 1.350 57.585 56.287 -0.087 0.000 0.931 96 K CB -0.251 32.170 32.500 -0.132 0.000 0.714 96 K HN 0.231 nan 8.250 nan 0.000 0.440 97 Q N -0.703 119.125 119.800 0.047 0.000 2.119 97 Q HA -0.112 4.231 4.340 0.006 0.000 0.201 97 Q C 1.982 178.266 176.000 0.475 0.000 0.972 97 Q CA 1.233 57.178 55.803 0.238 0.000 0.847 97 Q CB -0.466 28.400 28.738 0.213 0.000 0.903 97 Q HN 0.415 nan 8.270 nan 0.000 0.433 98 W N 1.296 122.693 121.300 0.162 0.000 2.358 98 W HA -0.090 4.572 4.660 0.004 0.000 0.303 98 W C 2.046 178.668 176.519 0.171 0.000 1.208 98 W CA 0.772 58.231 57.345 0.190 0.000 1.274 98 W CB -0.241 29.351 29.460 0.220 0.000 1.138 98 W HN 0.121 nan 8.180 nan 0.000 0.515 99 R N -1.153 119.568 120.500 0.369 0.000 2.282 99 R HA 0.331 4.674 4.340 0.006 0.000 0.195 99 R C 0.462 176.862 176.300 0.166 0.000 0.909 99 R CA 0.886 57.121 56.100 0.225 0.000 1.039 99 R CB -0.124 30.247 30.300 0.118 0.000 1.015 99 R HN 0.012 nan 8.270 nan 0.000 0.513 100 A N 0.088 123.030 122.820 0.203 0.000 3.368 100 A HA 0.103 4.427 4.320 0.006 0.000 0.211 100 A C -1.087 176.702 177.584 0.341 0.000 1.004 100 A CA -0.667 51.505 52.037 0.226 0.000 1.059 100 A CB -0.224 18.809 19.000 0.054 0.000 1.298 100 A HN 0.297 nan 8.150 nan 0.000 0.613 101 W N 3.622 125.000 121.300 0.129 0.000 2.489 101 W HA 0.245 4.906 4.660 0.001 0.000 0.327 101 W C -2.838 173.692 176.519 0.017 0.000 1.436 101 W CA -1.351 56.037 57.345 0.073 0.000 1.315 101 W CB 0.689 30.177 29.460 0.045 0.000 1.373 101 W HN 0.313 nan 8.180 nan 0.000 0.557 102 P HA 0.036 nan 4.420 nan 0.000 0.276 102 P C 0.057 177.348 177.300 -0.015 0.000 1.235 102 P CA 0.240 63.204 63.100 -0.228 0.000 0.772 102 P CB 1.107 32.661 31.700 -0.243 0.000 0.871 103 T N 0.784 115.324 114.554 -0.023 0.000 2.874 103 T HA 0.366 4.719 4.350 0.006 0.000 0.281 103 T C -1.665 173.033 174.700 -0.003 0.000 0.994 103 T CA -1.864 60.284 62.100 0.081 0.000 1.015 103 T CB 0.187 69.086 68.868 0.051 0.000 1.028 103 T HN 0.131 nan 8.240 nan 0.000 0.523 104 P HA 0.022 nan 4.420 nan 0.000 0.222 104 P C 0.659 177.951 177.300 -0.013 0.000 1.147 104 P CA 0.793 63.895 63.100 0.002 0.000 0.790 104 P CB -0.015 31.698 31.700 0.022 0.000 0.780 105 D N -1.525 118.868 120.400 -0.013 0.000 2.615 105 D HA 0.174 4.817 4.640 0.006 0.000 0.236 105 D C 1.098 177.384 176.300 -0.024 0.000 1.233 105 D CA -0.127 53.866 54.000 -0.013 0.000 0.829 105 D CB -0.648 40.151 40.800 -0.002 0.000 1.024 105 D HN 0.172 nan 8.370 nan 0.000 0.490 106 G N 0.815 109.582 108.800 -0.055 0.000 2.176 106 G HA2 -0.311 3.653 3.960 0.006 0.000 0.253 106 G HA3 -0.311 3.653 3.960 0.006 0.000 0.253 106 G C 0.342 175.195 174.900 -0.079 0.000 0.979 106 G CA -0.013 45.051 45.100 -0.059 0.000 0.641 106 G HN 0.487 nan 8.290 nan 0.000 0.530 107 R N -0.668 119.768 120.500 -0.106 0.000 2.608 107 R HA 0.752 5.095 4.340 0.006 0.000 0.255 107 R C -0.403 175.742 176.300 -0.257 0.000 1.086 107 R CA -0.618 55.449 56.100 -0.056 0.000 1.125 107 R CB 0.550 30.853 30.300 0.006 0.000 1.193 107 R HN 0.448 nan 8.270 nan 0.000 0.553 108 H N -0.374 118.739 119.070 0.070 0.000 2.667 108 H HA 0.368 4.930 4.556 0.009 0.000 0.353 108 H C -0.847 174.541 175.328 0.101 0.000 1.072 108 H CA -0.620 55.487 56.048 0.100 0.000 1.214 108 H CB 1.338 31.139 29.762 0.066 0.000 1.600 108 H HN 0.150 nan 8.280 nan 0.000 0.527 109 I N 2.189 122.900 120.570 0.235 0.000 2.321 109 I HA 0.086 4.260 4.170 0.006 0.000 0.291 109 I C 0.162 176.377 176.117 0.164 0.000 0.998 109 I CA -0.806 60.579 61.300 0.141 0.000 1.227 109 I CB 1.163 39.188 38.000 0.042 0.000 1.368 109 I HN 0.658 nan 8.210 nan 0.000 0.466 110 D N 6.215 126.687 120.400 0.120 0.000 2.441 110 D HA 0.149 4.792 4.640 0.006 0.000 0.221 110 D C 0.960 177.325 176.300 0.109 0.000 1.156 110 D CA -0.059 54.021 54.000 0.134 0.000 0.896 110 D CB 0.832 41.698 40.800 0.111 0.000 1.028 110 D HN 0.465 nan 8.370 nan 0.000 0.509 111 Q N 2.631 122.497 119.800 0.110 0.000 2.224 111 Q HA -0.098 4.246 4.340 0.006 0.000 0.203 111 Q C 1.602 177.610 176.000 0.012 0.000 0.970 111 Q CA 0.667 56.475 55.803 0.009 0.000 0.865 111 Q CB 0.540 29.244 28.738 -0.055 0.000 0.922 111 Q HN 0.596 nan 8.270 nan 0.000 0.445 112 I N 0.768 121.414 120.570 0.127 0.000 2.233 112 I HA -0.186 3.987 4.170 0.006 0.000 0.243 112 I C 2.638 178.830 176.117 0.126 0.000 1.093 112 I CA 1.835 63.224 61.300 0.148 0.000 1.380 112 I CB -1.662 36.557 38.000 0.364 0.000 1.067 112 I HN 0.308 nan 8.210 nan 0.000 0.413 113 T N -2.200 112.484 114.554 0.217 0.000 2.915 113 T HA -0.116 4.237 4.350 0.006 0.000 0.269 113 T C 1.854 176.587 174.700 0.055 0.000 1.071 113 T CA 1.689 63.885 62.100 0.160 0.000 1.132 113 T CB -0.836 68.156 68.868 0.206 0.000 0.878 113 T HN 0.182 nan 8.240 nan 0.000 0.479 114 T N 1.812 116.384 114.554 0.031 0.000 2.674 114 T HA -0.059 4.294 4.350 0.006 0.000 0.265 114 T C 2.091 176.764 174.700 -0.044 0.000 1.039 114 T CA 1.387 63.479 62.100 -0.014 0.000 1.150 114 T CB -0.684 68.162 68.868 -0.037 0.000 0.864 114 T HN 0.236 nan 8.240 nan 0.000 0.427 115 V N 1.355 121.231 119.914 -0.064 0.000 2.343 115 V HA -0.121 4.003 4.120 0.006 0.000 0.247 115 V C 2.416 178.421 176.094 -0.149 0.000 1.051 115 V CA 1.404 63.641 62.300 -0.106 0.000 1.036 115 V CB -0.626 31.127 31.823 -0.116 0.000 0.654 115 V HN 0.332 nan 8.190 nan 0.000 0.451 116 L N 0.650 121.793 121.223 -0.134 0.000 2.013 116 L HA -0.258 4.086 4.340 0.006 0.000 0.212 116 L C 2.294 179.113 176.870 -0.086 0.000 1.073 116 L CA 2.508 57.270 54.840 -0.130 0.000 0.753 116 L CB -0.886 41.117 42.059 -0.093 0.000 0.890 116 L HN 0.429 nan 8.230 nan 0.000 0.432 117 N N -1.331 117.338 118.700 -0.051 0.000 2.166 117 N HA -0.232 4.511 4.740 0.006 0.000 0.186 117 N C 1.825 177.306 175.510 -0.047 0.000 1.019 117 N CA 1.387 54.416 53.050 -0.036 0.000 0.856 117 N CB 0.027 38.503 38.487 -0.018 0.000 0.993 117 N HN 0.597 nan 8.380 nan 0.000 0.426 118 Q N 0.337 120.103 119.800 -0.058 0.000 2.083 118 Q HA -0.023 4.321 4.340 0.006 0.000 0.198 118 Q C 2.292 178.254 176.000 -0.064 0.000 0.969 118 Q CA 0.871 56.641 55.803 -0.054 0.000 0.838 118 Q CB 0.066 28.774 28.738 -0.049 0.000 0.900 118 Q HN 0.404 nan 8.270 nan 0.000 0.436 119 L N 0.468 121.634 121.223 -0.094 0.000 2.131 119 L HA -0.205 4.139 4.340 0.006 0.000 0.210 119 L C 2.153 178.976 176.870 -0.079 0.000 1.092 119 L CA 1.251 56.029 54.840 -0.102 0.000 0.759 119 L CB -0.194 41.763 42.059 -0.169 0.000 0.903 119 L HN 0.138 nan 8.230 nan 0.000 0.435 120 K N -0.554 119.804 120.400 -0.070 0.000 2.098 120 K HA 0.001 4.325 4.320 0.006 0.000 0.203 120 K C 1.463 178.038 176.600 -0.042 0.000 1.051 120 K CA 0.914 57.170 56.287 -0.052 0.000 0.957 120 K CB 0.103 32.576 32.500 -0.045 0.000 0.738 120 K HN 0.239 nan 8.250 nan 0.000 0.447 121 N N 0.074 118.750 118.700 -0.039 0.000 2.227 121 N HA -0.030 4.714 4.740 0.006 0.000 0.196 121 N C -0.502 174.988 175.510 -0.032 0.000 1.142 121 N CA 0.549 53.581 53.050 -0.031 0.000 0.887 121 N CB 1.004 39.476 38.487 -0.025 0.000 1.022 121 N HN 0.037 nan 8.380 nan 0.000 0.500 122 D N 0.090 120.468 120.400 -0.038 0.000 3.060 122 D HA 0.172 4.816 4.640 0.006 0.000 0.326 122 D C -1.942 174.331 176.300 -0.045 0.000 1.253 122 D CA -1.292 52.685 54.000 -0.037 0.000 0.737 122 D CB 0.872 41.653 40.800 -0.031 0.000 1.260 122 D HN -0.051 nan 8.370 nan 0.000 0.542 123 P HA -0.030 nan 4.420 nan 0.000 0.223 123 P C 0.403 177.645 177.300 -0.095 0.000 1.151 123 P CA 0.705 63.761 63.100 -0.073 0.000 0.787 123 P CB 0.497 32.151 31.700 -0.077 0.000 0.788 124 D N -0.435 119.916 120.400 -0.082 0.000 2.328 124 D HA 0.005 4.649 4.640 0.006 0.000 0.226 124 D C 0.727 176.998 176.300 -0.048 0.000 1.066 124 D CA 0.314 54.261 54.000 -0.088 0.000 0.861 124 D CB -0.199 40.558 40.800 -0.071 0.000 0.912 124 D HN 0.104 nan 8.370 nan 0.000 0.521 125 S N 0.421 116.102 115.700 -0.033 0.000 2.558 125 S HA -0.012 4.462 4.470 0.006 0.000 0.293 125 S C 1.150 175.761 174.600 0.017 0.000 1.292 125 S CA -0.098 58.096 58.200 -0.009 0.000 1.063 125 S CB 0.629 63.822 63.200 -0.012 0.000 0.831 125 S HN 0.121 nan 8.310 nan 0.000 0.499 126 R N 2.020 122.538 120.500 0.030 0.000 2.388 126 R HA 0.142 4.486 4.340 0.006 0.000 0.247 126 R C 0.356 176.690 176.300 0.057 0.000 0.931 126 R CA 0.095 56.233 56.100 0.063 0.000 1.082 126 R CB 0.052 30.388 30.300 0.060 0.000 1.135 126 R HN 0.634 nan 8.270 nan 0.000 0.525 127 R N 0.346 120.865 120.500 0.031 0.000 2.886 127 R HA 0.317 4.661 4.340 0.006 0.000 0.306 127 R C -0.737 175.556 176.300 -0.011 0.000 1.300 127 R CA -0.288 55.819 56.100 0.012 0.000 1.441 127 R CB -0.042 30.253 30.300 -0.009 0.000 1.328 127 R HN 0.001 nan 8.270 nan 0.000 0.629 128 I N 2.421 123.007 120.570 0.027 0.000 2.256 128 I HA 0.316 4.490 4.170 0.006 0.000 0.294 128 I C -0.343 175.777 176.117 0.004 0.000 1.127 128 I CA -0.275 61.048 61.300 0.039 0.000 1.247 128 I CB 0.284 38.354 38.000 0.117 0.000 1.460 128 I HN 0.386 nan 8.210 nan 0.000 0.511 129 I N 5.539 126.016 120.570 -0.155 0.000 2.582 129 I HA 0.425 4.599 4.170 0.006 0.000 0.292 129 I C -0.668 175.106 176.117 -0.571 0.000 1.066 129 I CA -0.885 60.173 61.300 -0.403 0.000 1.053 129 I CB 2.819 40.557 38.000 -0.436 0.000 1.241 129 I HN 0.037 nan 8.210 nan 0.000 0.421 130 V N 4.035 123.373 119.914 -0.960 0.000 2.448 130 V HA 0.450 4.574 4.120 0.006 0.000 0.295 130 V C -0.195 175.369 176.094 -0.884 0.000 1.025 130 V CA -0.516 61.175 62.300 -1.014 0.000 0.859 130 V CB 1.686 32.573 31.823 -1.559 0.000 0.988 130 V HN 0.730 nan 8.190 nan 0.000 0.431 131 S N 2.742 118.205 115.700 -0.396 0.000 2.473 131 S HA 0.688 5.161 4.470 0.006 0.000 0.307 131 S C 0.754 175.622 174.600 0.446 0.000 1.094 131 S CA 0.183 58.407 58.200 0.041 0.000 1.070 131 S CB 1.756 65.066 63.200 0.183 0.000 1.019 131 S HN 0.967 nan 8.310 nan 0.000 0.480 132 A N 4.589 127.746 122.820 0.563 0.000 2.195 132 A HA 0.200 4.523 4.320 0.006 0.000 0.210 132 A C 0.755 178.550 177.584 0.352 0.000 1.165 132 A CA -0.328 52.004 52.037 0.492 0.000 0.806 132 A CB -0.060 19.220 19.000 0.467 0.000 0.847 132 A HN 0.874 nan 8.150 nan 0.000 0.482 133 W N 2.285 123.784 121.300 0.331 0.000 1.564 133 W HA 0.179 4.841 4.660 0.003 0.000 0.480 133 W C -0.301 176.351 176.519 0.222 0.000 0.699 133 W CA -0.381 57.100 57.345 0.227 0.000 1.985 133 W CB -0.555 29.050 29.460 0.242 0.000 1.738 133 W HN 0.393 nan 8.180 nan 0.000 0.218 134 N N 2.388 120.915 118.700 -0.287 0.000 2.521 134 N HA 0.072 4.815 4.740 0.006 0.000 0.236 134 N C 0.996 176.215 175.510 -0.485 0.000 1.067 134 N CA -0.303 52.398 53.050 -0.583 0.000 0.939 134 N CB 0.990 38.812 38.487 -1.107 0.000 1.201 134 N HN 0.023 nan 8.380 nan 0.000 0.511 135 V N 3.141 122.906 119.914 -0.248 0.000 2.392 135 V HA -0.180 3.944 4.120 0.006 0.000 0.249 135 V C 2.242 178.213 176.094 -0.205 0.000 1.059 135 V CA 2.198 64.370 62.300 -0.213 0.000 1.051 135 V CB -0.668 31.185 31.823 0.051 0.000 0.658 135 V HN 0.844 nan 8.190 nan 0.000 0.455 136 G N -1.136 107.554 108.800 -0.183 0.000 2.598 136 G HA2 -0.112 3.852 3.960 0.006 0.000 0.215 136 G HA3 -0.112 3.852 3.960 0.006 0.000 0.215 136 G C 1.203 175.977 174.900 -0.211 0.000 1.131 136 G CA 0.401 45.405 45.100 -0.161 0.000 0.785 136 G HN 0.597 nan 8.290 nan 0.000 0.539 137 E N -0.593 119.428 120.200 -0.299 0.000 2.601 137 E HA 0.219 4.572 4.350 0.006 0.000 0.219 137 E C 1.917 178.346 176.600 -0.283 0.000 0.964 137 E CA -0.323 55.909 56.400 -0.280 0.000 1.050 137 E CB 0.371 29.872 29.700 -0.332 0.000 1.068 137 E HN 0.311 nan 8.360 nan 0.000 0.496 138 L N 2.109 123.134 121.223 -0.330 0.000 2.081 138 L HA -0.231 4.112 4.340 0.006 0.000 0.212 138 L C 2.253 179.007 176.870 -0.194 0.000 1.080 138 L CA 1.593 56.231 54.840 -0.336 0.000 0.754 138 L CB -0.549 41.269 42.059 -0.402 0.000 0.893 138 L HN 0.222 nan 8.230 nan 0.000 0.433 139 D N 0.115 120.429 120.400 -0.143 0.000 2.350 139 D HA -0.196 4.447 4.640 0.006 0.000 0.216 139 D C 1.534 177.791 176.300 -0.072 0.000 0.968 139 D CA 1.049 54.999 54.000 -0.083 0.000 0.894 139 D CB -0.120 40.644 40.800 -0.061 0.000 0.909 139 D HN 0.360 nan 8.370 nan 0.000 0.520 140 K N -0.777 119.561 120.400 -0.103 0.000 2.361 140 K HA 0.215 4.539 4.320 0.006 0.000 0.194 140 K C 0.748 177.300 176.600 -0.080 0.000 1.032 140 K CA -0.073 56.163 56.287 -0.085 0.000 1.048 140 K CB 0.513 32.952 32.500 -0.103 0.000 0.842 140 K HN 0.179 nan 8.250 nan 0.000 0.526 141 M N 0.182 119.720 119.600 -0.103 0.000 2.277 141 M HA 0.214 4.697 4.480 0.006 0.000 0.350 141 M C 1.186 177.483 176.300 -0.005 0.000 1.180 141 M CA -0.312 54.928 55.300 -0.099 0.000 1.103 141 M CB 1.523 34.011 32.600 -0.186 0.000 1.577 141 M HN 0.008 nan 8.290 nan 0.000 0.459 142 A N 3.122 125.975 122.820 0.056 0.000 1.940 142 A HA 0.001 4.325 4.320 0.006 0.000 0.219 142 A C 0.485 178.236 177.584 0.279 0.000 1.176 142 A CA 1.545 53.716 52.037 0.223 0.000 0.631 142 A CB -0.431 18.768 19.000 0.332 0.000 0.814 142 A HN 0.692 nan 8.150 nan 0.000 0.446 143 L N -5.993 115.281 121.223 0.085 0.000 2.518 143 L HA 0.843 5.186 4.340 0.006 0.000 0.257 143 L C -0.341 176.489 176.870 -0.067 0.000 0.980 143 L CA -1.241 53.598 54.840 -0.000 0.000 0.837 143 L CB 0.859 42.719 42.059 -0.330 0.000 1.410 143 L HN 0.229 nan 8.230 nan 0.000 0.410 144 A N 1.673 124.482 122.820 -0.019 0.000 2.440 144 A HA 0.704 5.028 4.320 0.006 0.000 0.251 144 A C -2.282 175.332 177.584 0.049 0.000 1.089 144 A CA -1.048 50.950 52.037 -0.065 0.000 0.779 144 A CB -0.793 18.252 19.000 0.076 0.000 1.022 144 A HN 0.711 nan 8.150 nan 0.000 0.492 145 P HA 0.028 nan 4.420 nan 0.000 0.262 145 P C 0.560 178.089 177.300 0.381 0.000 1.182 145 P CA -0.167 62.917 63.100 -0.026 0.000 0.761 145 P CB 0.578 32.251 31.700 -0.045 0.000 0.795 146 C N 3.840 123.387 119.300 0.412 0.000 2.602 146 C HA -0.005 4.459 4.460 0.006 0.000 0.282 146 C C 1.188 176.452 174.990 0.456 0.000 1.313 146 C CA 0.289 59.557 59.018 0.418 0.000 1.699 146 C CB -1.205 26.788 27.740 0.421 0.000 2.124 146 C HN 0.606 nan 8.230 nan 0.000 0.509 147 H N 0.215 119.630 119.070 0.575 0.000 3.118 147 H HA 0.468 5.028 4.556 0.007 0.000 0.266 147 H C 0.674 176.406 175.328 0.672 0.000 1.465 147 H CA 0.401 56.744 56.048 0.491 0.000 1.460 147 H CB 0.179 30.210 29.762 0.450 0.000 1.661 147 H HN 0.446 nan 8.280 nan 0.000 0.516 148 A N 3.760 126.945 122.820 0.607 0.000 2.095 148 A HA 0.184 4.508 4.320 0.006 0.000 0.212 148 A C 0.105 178.117 177.584 0.714 0.000 1.162 148 A CA 0.134 52.559 52.037 0.646 0.000 0.753 148 A CB 0.294 19.604 19.000 0.517 0.000 0.840 148 A HN 0.590 nan 8.150 nan 0.000 0.468 149 F N -0.274 119.948 119.950 0.452 0.000 2.639 149 F HA 0.493 5.023 4.527 0.004 0.000 0.320 149 F C -1.856 174.143 175.800 0.330 0.000 1.128 149 F CA -1.815 56.364 58.000 0.297 0.000 1.037 149 F CB 1.089 40.174 39.000 0.141 0.000 1.288 149 F HN 0.173 nan 8.300 nan 0.000 0.463 150 F N 3.097 122.962 119.950 -0.142 0.000 2.613 150 F HA 0.747 5.278 4.527 0.007 0.000 0.310 150 F C -1.523 174.066 175.800 -0.352 0.000 1.085 150 F CA -0.929 56.969 58.000 -0.170 0.000 0.945 150 F CB 1.821 40.704 39.000 -0.195 0.000 1.298 150 F HN 0.623 nan 8.300 nan 0.000 0.455 151 Q N 1.993 121.726 119.800 -0.111 0.000 2.347 151 Q HA 0.588 4.931 4.340 0.006 0.000 0.271 151 Q C -2.127 173.769 176.000 -0.175 0.000 1.064 151 Q CA -0.633 55.089 55.803 -0.135 0.000 0.800 151 Q CB 2.189 30.956 28.738 0.047 0.000 1.304 151 Q HN 0.716 nan 8.270 nan 0.000 0.438 152 F N 1.962 121.980 119.950 0.113 0.000 2.450 152 F HA 0.603 5.133 4.527 0.005 0.000 0.328 152 F C -0.585 175.337 175.800 0.203 0.000 1.068 152 F CA -0.443 57.652 58.000 0.158 0.000 1.007 152 F CB 1.265 40.327 39.000 0.102 0.000 1.251 152 F HN 0.541 nan 8.300 nan 0.000 0.492 153 Y N 0.035 120.488 120.300 0.256 0.000 2.521 153 Y HA 0.637 5.190 4.550 0.006 0.000 0.332 153 Y C -2.098 173.874 175.900 0.120 0.000 1.121 153 Y CA -1.104 57.078 58.100 0.137 0.000 1.037 153 Y CB 1.473 39.989 38.460 0.092 0.000 1.330 153 Y HN 0.334 nan 8.280 nan 0.000 0.452 154 V N 4.649 124.292 119.914 -0.452 0.000 2.483 154 V HA 0.936 5.059 4.120 0.006 0.000 0.297 154 V C -0.734 175.074 176.094 -0.477 0.000 1.027 154 V CA -0.214 61.915 62.300 -0.285 0.000 0.855 154 V CB 1.207 32.933 31.823 -0.161 0.000 0.995 154 V HN 0.965 nan 8.190 nan 0.000 0.424 155 A N 2.818 125.518 122.820 -0.199 0.000 2.427 155 A HA 0.745 5.069 4.320 0.006 0.000 0.298 155 A C -0.255 177.321 177.584 -0.013 0.000 1.036 155 A CA -0.460 51.513 52.037 -0.106 0.000 0.701 155 A CB 1.007 20.045 19.000 0.063 0.000 1.250 155 A HN 0.855 nan 8.150 nan 0.000 0.412 156 D N 1.457 121.846 120.400 -0.018 0.000 2.723 156 D HA -0.185 4.458 4.640 0.006 0.000 0.236 156 D C 1.099 177.401 176.300 0.004 0.000 1.138 156 D CA 2.709 56.710 54.000 0.002 0.000 0.676 156 D CB -1.331 39.483 40.800 0.024 0.000 1.069 156 D HN 2.153 nan 8.370 nan 0.000 0.430 157 G N -0.554 108.239 108.800 -0.012 0.000 2.153 157 G HA2 -0.371 3.593 3.960 0.006 0.000 0.252 157 G HA3 -0.371 3.593 3.960 0.006 0.000 0.252 157 G C 0.202 175.105 174.900 0.005 0.000 0.994 157 G CA 0.891 45.986 45.100 -0.007 0.000 0.698 157 G HN 0.504 nan 8.290 nan 0.000 0.521 158 K N -0.704 119.706 120.400 0.017 0.000 2.324 158 K HA 0.669 4.993 4.320 0.006 0.000 0.253 158 K C -0.698 175.944 176.600 0.069 0.000 0.932 158 K CA -1.090 55.224 56.287 0.044 0.000 0.799 158 K CB 2.264 34.803 32.500 0.065 0.000 1.154 158 K HN 0.098 nan 8.250 nan 0.000 0.425 159 L N 1.898 123.169 121.223 0.081 0.000 2.264 159 L HA 0.370 4.714 4.340 0.006 0.000 0.289 159 L C -0.860 176.138 176.870 0.213 0.000 1.044 159 L CA 0.393 55.315 54.840 0.136 0.000 0.807 159 L CB 1.314 43.432 42.059 0.097 0.000 1.192 159 L HN 0.518 nan 8.230 nan 0.000 0.425 160 S N 3.463 119.346 115.700 0.306 0.000 2.664 160 S HA 0.735 5.208 4.470 0.006 0.000 0.304 160 S C -1.218 173.580 174.600 0.330 0.000 1.099 160 S CA -0.600 57.779 58.200 0.299 0.000 1.003 160 S CB 1.663 65.020 63.200 0.262 0.000 1.092 160 S HN 0.836 nan 8.310 nan 0.000 0.525 161 C N 1.737 121.183 119.300 0.243 0.000 2.782 161 C HA 0.666 5.130 4.460 0.006 0.000 0.328 161 C C -1.344 173.708 174.990 0.104 0.000 1.145 161 C CA -0.352 58.725 59.018 0.099 0.000 1.358 161 C CB 1.098 28.875 27.740 0.061 0.000 1.841 161 C HN 0.977 nan 8.230 nan 0.000 0.477 162 Q N 3.637 123.433 119.800 -0.006 0.000 2.331 162 Q HA 0.706 5.050 4.340 0.006 0.000 0.267 162 Q C -1.575 174.420 176.000 -0.008 0.000 1.006 162 Q CA -0.630 55.128 55.803 -0.074 0.000 0.818 162 Q CB 1.760 30.451 28.738 -0.078 0.000 1.276 162 Q HN 0.796 nan 8.270 nan 0.000 0.450 163 L N 4.277 125.439 121.223 -0.101 0.000 2.309 163 L HA 0.442 4.785 4.340 0.006 0.000 0.282 163 L C -1.804 174.968 176.870 -0.163 0.000 1.036 163 L CA -0.406 54.371 54.840 -0.105 0.000 0.806 163 L CB 1.183 43.109 42.059 -0.223 0.000 1.220 163 L HN 0.704 nan 8.230 nan 0.000 0.429 164 Y N 4.067 124.321 120.300 -0.076 0.000 2.367 164 Y HA 0.427 4.981 4.550 0.008 0.000 0.342 164 Y C -0.318 175.515 175.900 -0.113 0.000 0.979 164 Y CA -0.045 57.953 58.100 -0.169 0.000 1.161 164 Y CB 0.897 39.290 38.460 -0.111 0.000 1.155 164 Y HN 0.724 nan 8.280 nan 0.000 0.503 165 Q N 6.733 126.103 119.800 -0.716 0.000 2.381 165 Q HA 0.255 4.598 4.340 0.006 0.000 0.263 165 Q C 0.745 176.546 176.000 -0.332 0.000 1.030 165 Q CA -0.730 54.911 55.803 -0.271 0.000 0.772 165 Q CB 0.820 29.503 28.738 -0.093 0.000 1.232 165 Q HN 0.954 nan 8.270 nan 0.000 0.476 166 R N 1.406 121.926 120.500 0.034 0.000 2.189 166 R HA 0.060 4.404 4.340 0.006 0.000 0.223 166 R C 0.127 176.521 176.300 0.156 0.000 1.092 166 R CA 0.800 56.981 56.100 0.136 0.000 0.989 166 R CB 0.293 30.711 30.300 0.197 0.000 0.876 166 R HN 0.298 nan 8.270 nan 0.000 0.457 167 S N -0.637 115.181 115.700 0.197 0.000 2.603 167 S HA 0.386 4.860 4.470 0.006 0.000 0.274 167 S C -1.789 172.973 174.600 0.270 0.000 1.168 167 S CA -0.803 57.564 58.200 0.278 0.000 0.963 167 S CB 1.833 65.236 63.200 0.338 0.000 1.078 167 S HN 0.353 nan 8.310 nan 0.000 0.477 168 C N 4.866 124.249 119.300 0.138 0.000 2.442 168 C HA 0.595 5.059 4.460 0.006 0.000 0.335 168 C C -0.834 173.930 174.990 -0.376 0.000 1.134 168 C CA -0.632 58.434 59.018 0.080 0.000 1.344 168 C CB 0.425 28.359 27.740 0.323 0.000 1.956 168 C HN 0.951 nan 8.230 nan 0.000 0.438 169 D N 4.584 124.941 120.400 -0.071 0.000 2.359 169 D HA 0.129 4.772 4.640 0.006 0.000 0.250 169 D C 1.103 177.467 176.300 0.107 0.000 1.264 169 D CA 0.127 54.178 54.000 0.085 0.000 0.911 169 D CB 1.259 42.363 40.800 0.507 0.000 1.056 169 D HN 0.452 nan 8.370 nan 0.000 0.499 170 V N 4.697 124.625 119.914 0.024 0.000 2.287 170 V HA -0.218 3.905 4.120 0.006 0.000 0.248 170 V C 2.017 178.234 176.094 0.206 0.000 1.053 170 V CA 1.644 63.964 62.300 0.033 0.000 1.027 170 V CB -0.782 30.985 31.823 -0.092 0.000 0.646 170 V HN 0.621 nan 8.190 nan 0.000 0.447 171 F N -0.585 119.477 119.950 0.186 0.000 2.098 171 F HA -0.119 4.411 4.527 0.006 0.000 0.294 171 F C 1.989 177.869 175.800 0.134 0.000 1.107 171 F CA 1.739 59.846 58.000 0.178 0.000 1.234 171 F CB 0.016 39.072 39.000 0.093 0.000 1.002 171 F HN 0.057 nan 8.300 nan 0.000 0.472 172 L N -0.109 121.118 121.223 0.007 0.000 2.200 172 L HA 0.301 4.645 4.340 0.006 0.000 0.200 172 L C 2.529 179.382 176.870 -0.028 0.000 1.072 172 L CA 1.774 56.545 54.840 -0.115 0.000 0.787 172 L CB -1.334 40.783 42.059 0.098 0.000 0.957 172 L HN 0.211 nan 8.230 nan 0.000 0.459 173 G N -0.871 107.980 108.800 0.083 0.000 2.394 173 G HA2 -0.195 3.768 3.960 0.006 0.000 0.214 173 G HA3 -0.195 3.768 3.960 0.006 0.000 0.214 173 G C 1.539 176.506 174.900 0.111 0.000 1.176 173 G CA 0.742 45.892 45.100 0.084 0.000 0.786 173 G HN 0.276 nan 8.290 nan 0.000 0.533 174 L N 1.831 123.100 121.223 0.078 0.000 2.012 174 L HA 0.055 4.399 4.340 0.006 0.000 0.210 174 L C -0.013 176.814 176.870 -0.072 0.000 1.073 174 L CA 1.874 56.716 54.840 0.004 0.000 0.748 174 L CB -1.027 41.008 42.059 -0.040 0.000 0.891 174 L HN 0.092 nan 8.230 nan 0.000 0.431 175 P HA -0.212 nan 4.420 nan 0.000 0.216 175 P C 1.714 178.928 177.300 -0.142 0.000 1.150 175 P CA 1.445 64.367 63.100 -0.297 0.000 0.837 175 P CB -0.243 31.226 31.700 -0.387 0.000 0.786 176 F N 0.982 120.835 119.950 -0.162 0.000 2.075 176 F HA -0.188 4.342 4.527 0.006 0.000 0.297 176 F C 1.917 177.672 175.800 -0.075 0.000 1.113 176 F CA 1.654 59.593 58.000 -0.103 0.000 1.218 176 F CB -0.784 38.181 39.000 -0.057 0.000 0.984 176 F HN -0.148 nan 8.300 nan 0.000 0.472 177 N N 0.752 119.633 118.700 0.303 0.000 2.188 177 N HA -0.166 4.577 4.740 0.006 0.000 0.184 177 N C 2.101 177.711 175.510 0.167 0.000 1.018 177 N CA 1.796 55.021 53.050 0.291 0.000 0.858 177 N CB -0.478 38.235 38.487 0.376 0.000 0.989 177 N HN 0.368 nan 8.380 nan 0.000 0.426 178 I N 1.381 121.958 120.570 0.012 0.000 2.179 178 I HA -0.239 3.935 4.170 0.006 0.000 0.242 178 I C 2.397 178.289 176.117 -0.374 0.000 1.088 178 I CA 1.170 62.403 61.300 -0.112 0.000 1.357 178 I CB -0.302 37.493 38.000 -0.342 0.000 1.051 178 I HN 0.060 nan 8.210 nan 0.000 0.409 179 A N -0.434 122.166 122.820 -0.366 0.000 1.930 179 A HA -0.215 4.109 4.320 0.006 0.000 0.217 179 A C 2.461 179.874 177.584 -0.285 0.000 1.175 179 A CA 1.994 53.811 52.037 -0.367 0.000 0.627 179 A CB -0.753 18.102 19.000 -0.243 0.000 0.815 179 A HN 0.408 nan 8.150 nan 0.000 0.443 180 S N -1.462 114.053 115.700 -0.308 0.000 2.353 180 S HA -0.212 4.262 4.470 0.006 0.000 0.222 180 S C 1.906 176.249 174.600 -0.428 0.000 1.035 180 S CA 1.840 59.837 58.200 -0.339 0.000 1.025 180 S CB -0.535 62.517 63.200 -0.245 0.000 0.902 180 S HN 0.618 nan 8.310 nan 0.000 0.440 181 Y N 1.415 121.449 120.300 -0.444 0.000 2.314 181 Y HA 0.170 4.723 4.550 0.006 0.000 0.293 181 Y C 2.671 178.161 175.900 -0.683 0.000 1.129 181 Y CA 0.728 58.455 58.100 -0.621 0.000 1.201 181 Y CB -0.632 37.334 38.460 -0.823 0.000 0.999 181 Y HN 0.385 nan 8.280 nan 0.000 0.541 182 A N -0.228 122.200 122.820 -0.654 0.000 1.902 182 A HA -0.195 4.129 4.320 0.006 0.000 0.217 182 A C 2.127 179.753 177.584 0.069 0.000 1.181 182 A CA 1.568 53.374 52.037 -0.384 0.000 0.623 182 A CB -1.005 17.572 19.000 -0.705 0.000 0.818 182 A HN 0.393 nan 8.150 nan 0.000 0.443 183 L N -0.758 120.498 121.223 0.054 0.000 2.012 183 L HA -0.143 4.201 4.340 0.006 0.000 0.210 183 L C 2.309 179.139 176.870 -0.066 0.000 1.073 183 L CA 2.068 56.905 54.840 -0.005 0.000 0.748 183 L CB -0.774 41.114 42.059 -0.284 0.000 0.891 183 L HN 0.399 nan 8.230 nan 0.000 0.431 184 L N -1.325 119.812 121.223 -0.142 0.000 2.042 184 L HA -0.167 4.177 4.340 0.006 0.000 0.210 184 L C 2.404 179.306 176.870 0.053 0.000 1.076 184 L CA 1.723 56.513 54.840 -0.083 0.000 0.749 184 L CB -0.707 41.266 42.059 -0.144 0.000 0.893 184 L HN 0.107 nan 8.230 nan 0.000 0.432 185 V N -0.386 119.589 119.914 0.102 0.000 2.287 185 V HA -0.355 3.768 4.120 0.006 0.000 0.248 185 V C 2.581 178.714 176.094 0.066 0.000 1.053 185 V CA 2.098 64.499 62.300 0.168 0.000 1.027 185 V CB -1.026 30.878 31.823 0.135 0.000 0.646 185 V HN 0.573 nan 8.190 nan 0.000 0.447 186 H N -0.728 118.380 119.070 0.064 0.000 2.352 186 H HA -0.157 4.402 4.556 0.006 0.000 0.299 186 H C 2.386 177.730 175.328 0.026 0.000 1.097 186 H CA 2.202 58.289 56.048 0.064 0.000 1.311 186 H CB -0.125 29.688 29.762 0.085 0.000 1.377 186 H HN 0.393 nan 8.280 nan 0.000 0.504 187 M N -0.460 119.179 119.600 0.065 0.000 2.067 187 M HA -0.177 4.307 4.480 0.006 0.000 0.260 187 M C 2.553 178.851 176.300 -0.004 0.000 1.069 187 M CA 1.356 56.597 55.300 -0.097 0.000 1.117 187 M CB -0.132 32.221 32.600 -0.412 0.000 1.334 187 M HN 0.134 nan 8.290 nan 0.000 0.407 188 M N 0.117 119.693 119.600 -0.039 0.000 2.108 188 M HA -0.151 4.333 4.480 0.006 0.000 0.261 188 M C 2.516 178.778 176.300 -0.064 0.000 1.066 188 M CA 1.871 57.111 55.300 -0.100 0.000 1.107 188 M CB -1.306 31.152 32.600 -0.237 0.000 1.356 188 M HN 0.396 nan 8.290 nan 0.000 0.406 189 A N -0.194 122.614 122.820 -0.020 0.000 1.902 189 A HA -0.243 4.080 4.320 0.006 0.000 0.217 189 A C 2.115 179.709 177.584 0.016 0.000 1.181 189 A CA 2.029 54.059 52.037 -0.011 0.000 0.623 189 A CB -0.853 18.135 19.000 -0.019 0.000 0.818 189 A HN 0.628 nan 8.150 nan 0.000 0.443 190 Q N -1.231 118.607 119.800 0.062 0.000 2.079 190 Q HA -0.208 4.136 4.340 0.006 0.000 0.200 190 Q C 2.022 178.058 176.000 0.059 0.000 0.974 190 Q CA 1.533 57.388 55.803 0.086 0.000 0.840 190 Q CB -0.130 28.707 28.738 0.166 0.000 0.898 190 Q HN 0.575 nan 8.270 nan 0.000 0.430 191 Q N -0.765 119.072 119.800 0.061 0.000 2.297 191 Q HA -0.054 4.290 4.340 0.006 0.000 0.204 191 Q C 1.494 177.484 176.000 -0.018 0.000 0.962 191 Q CA 0.809 56.626 55.803 0.023 0.000 0.879 191 Q CB 0.150 28.898 28.738 0.017 0.000 0.947 191 Q HN 0.446 nan 8.270 nan 0.000 0.462 192 C N 0.742 120.024 119.300 -0.030 0.000 2.974 192 C HA 0.129 4.593 4.460 0.006 0.000 0.282 192 C C 0.051 175.025 174.990 -0.027 0.000 1.292 192 C CA -0.723 58.269 59.018 -0.043 0.000 1.710 192 C CB -0.408 27.287 27.740 -0.075 0.000 2.036 192 C HN 0.443 nan 8.230 nan 0.000 0.629 193 D N 1.256 121.649 120.400 -0.011 0.000 2.708 193 D HA -0.150 4.493 4.640 0.006 0.000 0.236 193 D C -0.260 176.036 176.300 -0.006 0.000 1.146 193 D CA 0.888 54.885 54.000 -0.005 0.000 0.662 193 D CB -0.916 39.879 40.800 -0.008 0.000 1.059 193 D HN 0.484 nan 8.370 nan 0.000 0.428 194 L N -0.145 121.074 121.223 -0.006 0.000 2.313 194 L HA 0.367 4.711 4.340 0.006 0.000 0.268 194 L C 1.054 177.927 176.870 0.005 0.000 1.010 194 L CA -0.927 53.910 54.840 -0.005 0.000 0.814 194 L CB 1.541 43.593 42.059 -0.013 0.000 1.304 194 L HN -0.215 nan 8.230 nan 0.000 0.441 195 E N 0.832 121.038 120.200 0.010 0.000 2.318 195 E HA 0.248 4.601 4.350 0.006 0.000 0.265 195 E C -0.769 175.830 176.600 -0.001 0.000 1.069 195 E CA -0.413 55.995 56.400 0.013 0.000 0.893 195 E CB 1.997 31.711 29.700 0.023 0.000 1.076 195 E HN 0.338 nan 8.360 nan 0.000 0.414 196 V N -0.158 119.735 119.914 -0.035 0.000 2.686 196 V HA 0.579 4.703 4.120 0.006 0.000 0.295 196 V C 0.674 176.774 176.094 0.010 0.000 1.055 196 V CA 0.126 62.380 62.300 -0.077 0.000 1.050 196 V CB 0.923 32.566 31.823 -0.301 0.000 0.984 196 V HN 0.688 nan 8.190 nan 0.000 0.482 197 G N 2.942 111.776 108.800 0.057 0.000 3.392 197 G HA2 0.382 4.346 3.960 0.006 0.000 0.188 197 G HA3 0.382 4.346 3.960 0.006 0.000 0.188 197 G C -0.614 174.356 174.900 0.116 0.000 1.485 197 G CA -0.416 44.743 45.100 0.099 0.000 0.943 197 G HN 0.718 nan 8.290 nan 0.000 0.627 198 D N -0.163 120.320 120.400 0.138 0.000 2.193 198 D HA 0.429 5.073 4.640 0.006 0.000 0.249 198 D C -1.353 175.087 176.300 0.233 0.000 1.034 198 D CA -0.191 53.898 54.000 0.148 0.000 0.902 198 D CB 2.301 43.142 40.800 0.069 0.000 1.182 198 D HN 0.044 nan 8.370 nan 0.000 0.436 199 F N 1.992 122.023 119.950 0.136 0.000 2.411 199 F HA 0.351 4.881 4.527 0.005 0.000 0.352 199 F C -0.969 174.961 175.800 0.216 0.000 1.123 199 F CA -0.842 57.254 58.000 0.160 0.000 1.044 199 F CB 0.918 40.011 39.000 0.155 0.000 1.135 199 F HN -0.030 nan 8.300 nan 0.000 0.461 200 V N 7.169 126.771 119.914 -0.520 0.000 2.347 200 V HA 0.125 4.249 4.120 0.006 0.000 0.280 200 V C -0.969 174.676 176.094 -0.749 0.000 1.021 200 V CA -0.731 61.279 62.300 -0.483 0.000 0.847 200 V CB 0.947 32.609 31.823 -0.269 0.000 0.990 200 V HN 0.837 nan 8.190 nan 0.000 0.444 201 W N 4.851 125.743 121.300 -0.680 0.000 2.349 201 W HA 0.612 5.277 4.660 0.008 0.000 0.309 201 W C -0.095 176.266 176.519 -0.264 0.000 1.083 201 W CA -0.069 56.995 57.345 -0.467 0.000 1.224 201 W CB 1.425 30.817 29.460 -0.113 0.000 1.256 201 W HN 0.516 nan 8.180 nan 0.000 0.461 202 T N 5.196 119.145 114.554 -1.009 0.000 2.812 202 T HA 0.572 4.926 4.350 0.006 0.000 0.282 202 T C -0.072 173.626 174.700 -1.670 0.000 0.990 202 T CA -0.479 61.022 62.100 -0.999 0.000 0.960 202 T CB 1.284 69.823 68.868 -0.550 0.000 0.948 202 T HN 0.581 nan 8.240 nan 0.000 0.438 203 G N 1.142 109.067 108.800 -1.459 0.000 2.416 203 G HA2 0.607 4.571 3.960 0.006 0.000 0.329 203 G HA3 0.607 4.571 3.960 0.006 0.000 0.329 203 G C 0.533 174.988 174.900 -0.741 0.000 1.173 203 G CA -0.567 43.839 45.100 -1.156 0.000 0.929 203 G HN 0.793 nan 8.290 nan 0.000 0.475 204 G N 0.077 108.520 108.800 -0.596 0.000 2.908 204 G HA2 0.146 4.110 3.960 0.006 0.000 0.188 204 G HA3 0.146 4.110 3.960 0.006 0.000 0.188 204 G C 0.005 174.947 174.900 0.070 0.000 1.903 204 G CA 0.033 44.959 45.100 -0.290 0.000 0.883 204 G HN 0.573 nan 8.290 nan 0.000 0.515 205 D N 1.374 121.988 120.400 0.357 0.000 2.342 205 D HA 0.262 4.906 4.640 0.006 0.000 0.260 205 D C -0.597 175.878 176.300 0.292 0.000 1.278 205 D CA 0.284 54.516 54.000 0.387 0.000 0.910 205 D CB 0.078 41.075 40.800 0.330 0.000 1.079 205 D HN -0.020 nan 8.370 nan 0.000 0.496 206 T N 4.668 119.342 114.554 0.200 0.000 2.791 206 T HA 0.428 4.782 4.350 0.006 0.000 0.288 206 T C -0.523 174.177 174.700 0.000 0.000 0.999 206 T CA -0.697 61.436 62.100 0.055 0.000 0.952 206 T CB 0.673 69.611 68.868 0.116 0.000 0.938 206 T HN 0.496 nan 8.240 nan 0.000 0.444 207 H N 0.762 119.820 119.070 -0.021 0.000 2.985 207 H HA 0.772 5.332 4.556 0.006 0.000 0.360 207 H C -1.437 173.822 175.328 -0.115 0.000 1.221 207 H CA -1.368 54.608 56.048 -0.121 0.000 1.121 207 H CB 0.886 30.495 29.762 -0.254 0.000 1.854 207 H HN 0.353 nan 8.280 nan 0.000 0.551 208 L N 1.700 122.930 121.223 0.012 0.000 2.313 208 L HA 0.296 4.639 4.340 0.006 0.000 0.283 208 L C -0.681 176.173 176.870 -0.026 0.000 1.013 208 L CA -0.717 54.160 54.840 0.062 0.000 0.816 208 L CB 0.957 43.042 42.059 0.042 0.000 1.236 208 L HN 0.585 nan 8.230 nan 0.000 0.419 209 W N 1.764 123.112 121.300 0.080 0.000 2.193 209 W HA -0.006 4.657 4.660 0.005 0.000 0.338 209 W C 1.777 178.201 176.519 -0.158 0.000 1.310 209 W CA 0.207 57.468 57.345 -0.141 0.000 1.243 209 W CB 0.649 29.822 29.460 -0.480 0.000 1.165 209 W HN 0.694 nan 8.180 nan 0.000 0.566 210 S N 0.849 116.620 115.700 0.119 0.000 2.419 210 S HA -0.263 4.211 4.470 0.006 0.000 0.233 210 S C 1.278 175.908 174.600 0.049 0.000 1.016 210 S CA 1.354 59.590 58.200 0.059 0.000 0.974 210 S CB -0.390 62.844 63.200 0.057 0.000 0.786 210 S HN 0.665 nan 8.310 nan 0.000 0.492 211 N N 0.703 119.424 118.700 0.035 0.000 2.362 211 N HA -0.028 4.716 4.740 0.006 0.000 0.204 211 N C 0.118 175.693 175.510 0.108 0.000 1.166 211 N CA 0.150 53.219 53.050 0.032 0.000 0.831 211 N CB -0.624 37.874 38.487 0.018 0.000 1.008 211 N HN 0.457 nan 8.380 nan 0.000 0.472 212 H N -0.231 118.851 119.070 0.021 0.000 2.542 212 H HA 0.310 4.869 4.556 0.006 0.000 0.283 212 H C 1.466 176.646 175.328 -0.247 0.000 1.059 212 H CA -0.415 55.540 56.048 -0.155 0.000 1.162 212 H CB 0.550 30.266 29.762 -0.076 0.000 1.539 212 H HN 0.084 nan 8.280 nan 0.000 0.543 213 M N 0.217 119.789 119.600 -0.047 0.000 2.067 213 M HA -0.118 4.365 4.480 0.006 0.000 0.260 213 M C 1.312 177.497 176.300 -0.193 0.000 1.069 213 M CA 1.271 56.478 55.300 -0.154 0.000 1.117 213 M CB -0.421 32.164 32.600 -0.025 0.000 1.334 213 M HN 0.162 nan 8.290 nan 0.000 0.407 214 D N 0.011 120.381 120.400 -0.049 0.000 2.144 214 D HA -0.157 4.487 4.640 0.006 0.000 0.199 214 D C 2.102 178.359 176.300 -0.072 0.000 0.984 214 D CA 1.141 55.148 54.000 0.011 0.000 0.834 214 D CB -0.225 40.583 40.800 0.013 0.000 0.955 214 D HN 0.327 nan 8.370 nan 0.000 0.465 215 Q N -0.024 119.644 119.800 -0.221 0.000 2.084 215 Q HA -0.065 4.279 4.340 0.006 0.000 0.202 215 Q C 2.251 178.081 176.000 -0.283 0.000 0.978 215 Q CA 1.361 56.951 55.803 -0.355 0.000 0.844 215 Q CB -0.685 27.475 28.738 -0.964 0.000 0.898 215 Q HN 0.194 nan 8.270 nan 0.000 0.426 216 T N 0.078 114.425 114.554 -0.345 0.000 2.746 216 T HA -0.135 4.219 4.350 0.006 0.000 0.267 216 T C 1.337 175.960 174.700 -0.129 0.000 1.039 216 T CA 1.372 63.350 62.100 -0.203 0.000 1.142 216 T CB -0.252 68.452 68.868 -0.273 0.000 0.866 216 T HN 0.351 nan 8.240 nan 0.000 0.444 217 H N 0.463 119.517 119.070 -0.026 0.000 2.389 217 H HA 0.071 4.631 4.556 0.006 0.000 0.299 217 H C 2.265 177.588 175.328 -0.008 0.000 1.081 217 H CA 0.832 56.872 56.048 -0.013 0.000 1.345 217 H CB -0.709 29.043 29.762 -0.016 0.000 1.393 217 H HN 0.180 nan 8.280 nan 0.000 0.520 218 L N 1.283 122.567 121.223 0.102 0.000 1.989 218 L HA -0.212 4.132 4.340 0.006 0.000 0.211 218 L C 2.552 179.449 176.870 0.045 0.000 1.071 218 L CA 1.869 56.745 54.840 0.060 0.000 0.749 218 L CB -0.807 41.278 42.059 0.044 0.000 0.890 218 L HN 0.178 nan 8.230 nan 0.000 0.431 219 Q N -0.939 118.903 119.800 0.070 0.000 2.084 219 Q HA -0.190 4.154 4.340 0.006 0.000 0.202 219 Q C 2.295 178.321 176.000 0.044 0.000 0.978 219 Q CA 1.834 57.685 55.803 0.080 0.000 0.844 219 Q CB -0.206 28.655 28.738 0.205 0.000 0.898 219 Q HN 0.608 nan 8.270 nan 0.000 0.426 220 L N 0.565 121.825 121.223 0.062 0.000 2.265 220 L HA -0.133 4.211 4.340 0.006 0.000 0.215 220 L C 2.331 179.217 176.870 0.027 0.000 1.117 220 L CA 1.131 56.002 54.840 0.052 0.000 0.782 220 L CB -0.306 41.798 42.059 0.076 0.000 0.914 220 L HN 0.313 nan 8.230 nan 0.000 0.441 221 S N -1.058 114.653 115.700 0.018 0.000 2.607 221 S HA 0.013 4.486 4.470 0.006 0.000 0.224 221 S C 0.865 175.437 174.600 -0.047 0.000 0.969 221 S CA -0.143 58.056 58.200 -0.002 0.000 0.927 221 S CB -0.040 63.165 63.200 0.009 0.000 0.772 221 S HN 0.273 nan 8.310 nan 0.000 0.533 222 R N 1.398 121.830 120.500 -0.113 0.000 2.532 222 R HA 0.470 4.814 4.340 0.006 0.000 0.295 222 R C -0.696 175.498 176.300 -0.178 0.000 0.968 222 R CA -0.506 55.425 56.100 -0.282 0.000 0.916 222 R CB 0.809 30.720 30.300 -0.647 0.000 1.124 222 R HN 0.192 nan 8.270 nan 0.000 0.463 223 E N 3.906 124.059 120.200 -0.078 0.000 2.229 223 E HA 0.193 4.547 4.350 0.006 0.000 0.283 223 E C -2.169 174.520 176.600 0.149 0.000 1.030 223 E CA -2.082 54.354 56.400 0.060 0.000 0.836 223 E CB 1.021 30.780 29.700 0.098 0.000 1.068 223 E HN 0.318 nan 8.360 nan 0.000 0.401 224 P HA 0.107 nan 4.420 nan 0.000 0.269 224 P C -0.181 177.202 177.300 0.138 0.000 1.209 224 P CA 0.046 63.230 63.100 0.139 0.000 0.776 224 P CB 0.787 32.556 31.700 0.115 0.000 0.876 225 R N 2.570 123.148 120.500 0.130 0.000 2.607 225 R HA 0.505 4.849 4.340 0.006 0.000 0.261 225 R C -1.928 174.420 176.300 0.081 0.000 1.051 225 R CA -1.775 54.372 56.100 0.078 0.000 1.110 225 R CB -0.661 29.649 30.300 0.017 0.000 1.158 225 R HN 0.357 nan 8.270 nan 0.000 0.543 226 P HA -0.057 nan 4.420 nan 0.000 0.266 226 P C -0.668 176.691 177.300 0.098 0.000 1.193 226 P CA 0.243 63.386 63.100 0.073 0.000 0.770 226 P CB 0.414 32.148 31.700 0.056 0.000 0.836 227 L N 4.652 125.937 121.223 0.103 0.000 2.456 227 L HA 0.173 4.516 4.340 0.006 0.000 0.272 227 L C -1.398 175.549 176.870 0.128 0.000 1.189 227 L CA -1.482 53.430 54.840 0.121 0.000 0.846 227 L CB -0.161 41.964 42.059 0.111 0.000 1.111 227 L HN 0.358 nan 8.230 nan 0.000 0.475 228 P HA 0.141 nan 4.420 nan 0.000 0.277 228 P C -1.363 175.991 177.300 0.090 0.000 1.276 228 P CA -0.592 62.581 63.100 0.122 0.000 0.788 228 P CB 0.855 32.615 31.700 0.100 0.000 1.114 229 K N 0.094 120.513 120.400 0.031 0.000 2.324 229 K HA 0.434 4.758 4.320 0.006 0.000 0.253 229 K C -0.950 175.581 176.600 -0.116 0.000 0.932 229 K CA -0.955 55.337 56.287 0.010 0.000 0.799 229 K CB 0.958 33.469 32.500 0.017 0.000 1.154 229 K HN 0.242 nan 8.250 nan 0.000 0.425 230 L N 5.746 126.846 121.223 -0.205 0.000 2.319 230 L HA 0.334 4.677 4.340 0.006 0.000 0.280 230 L C -0.985 175.739 176.870 -0.242 0.000 1.099 230 L CA -0.048 54.535 54.840 -0.427 0.000 0.828 230 L CB 0.537 42.120 42.059 -0.792 0.000 1.150 230 L HN 0.553 nan 8.230 nan 0.000 0.442 231 I N 7.267 127.718 120.570 -0.200 0.000 2.328 231 I HA 0.272 4.446 4.170 0.006 0.000 0.287 231 I C 0.048 176.093 176.117 -0.121 0.000 1.012 231 I CA -0.305 60.922 61.300 -0.123 0.000 1.195 231 I CB 0.945 38.885 38.000 -0.099 0.000 1.350 231 I HN 0.532 nan 8.210 nan 0.000 0.464 232 I N 6.813 127.328 120.570 -0.092 0.000 2.312 232 I HA 0.190 4.363 4.170 0.006 0.000 0.291 232 I C 1.134 177.176 176.117 -0.126 0.000 1.031 232 I CA -0.261 60.963 61.300 -0.127 0.000 1.293 232 I CB 0.959 38.932 38.000 -0.045 0.000 1.403 232 I HN 0.495 nan 8.210 nan 0.000 0.484 233 K N 5.275 125.571 120.400 -0.173 0.000 2.404 233 K HA 0.198 4.522 4.320 0.006 0.000 0.194 233 K C 0.391 176.917 176.600 -0.125 0.000 1.023 233 K CA 0.149 56.360 56.287 -0.127 0.000 1.094 233 K CB 0.401 32.830 32.500 -0.119 0.000 0.841 233 K HN 0.458 nan 8.250 nan 0.000 0.523 234 R N 0.881 121.287 120.500 -0.158 0.000 2.594 234 R HA 0.175 4.519 4.340 0.006 0.000 0.265 234 R C -1.873 174.319 176.300 -0.180 0.000 1.070 234 R CA -0.688 55.319 56.100 -0.154 0.000 0.909 234 R CB 1.337 31.535 30.300 -0.172 0.000 1.243 234 R HN -0.176 nan 8.270 nan 0.000 0.455 235 K N 4.929 125.236 120.400 -0.156 0.000 2.334 235 K HA 0.404 4.727 4.320 0.006 0.000 0.265 235 K C -2.340 174.112 176.600 -0.247 0.000 1.039 235 K CA -1.789 54.395 56.287 -0.172 0.000 0.920 235 K CB 1.267 33.715 32.500 -0.087 0.000 1.160 235 K HN 0.306 nan 8.250 nan 0.000 0.451 236 P HA 0.037 nan 4.420 nan 0.000 0.272 236 P C -0.166 176.982 177.300 -0.253 0.000 1.240 236 P CA -0.280 62.566 63.100 -0.423 0.000 0.791 236 P CB 0.646 31.858 31.700 -0.814 0.000 0.978 237 E N -0.564 119.540 120.200 -0.159 0.000 2.479 237 E HA 0.074 4.428 4.350 0.006 0.000 0.193 237 E C 0.353 176.922 176.600 -0.052 0.000 1.049 237 E CA 0.431 56.780 56.400 -0.084 0.000 0.870 237 E CB 0.141 29.811 29.700 -0.049 0.000 0.944 237 E HN 0.491 nan 8.360 nan 0.000 0.492 238 S N -0.708 114.953 115.700 -0.065 0.000 2.596 238 S HA 0.269 4.743 4.470 0.006 0.000 0.270 238 S C 0.409 174.981 174.600 -0.046 0.000 1.155 238 S CA -0.771 57.415 58.200 -0.024 0.000 0.827 238 S CB 0.995 64.249 63.200 0.089 0.000 1.130 238 S HN -0.059 nan 8.310 nan 0.000 0.467 239 I N 0.461 120.944 120.570 -0.144 0.000 2.700 239 I HA 0.166 4.340 4.170 0.006 0.000 0.261 239 I C 0.609 176.657 176.117 -0.115 0.000 1.219 239 I CA 1.121 62.354 61.300 -0.112 0.000 1.463 239 I CB -0.512 37.247 38.000 -0.401 0.000 1.092 239 I HN 0.658 nan 8.210 nan 0.000 0.452 240 F N -0.385 119.690 119.950 0.207 0.000 2.765 240 F HA 0.180 4.710 4.527 0.006 0.000 0.302 240 F C 1.482 177.373 175.800 0.152 0.000 1.111 240 F CA 0.033 58.141 58.000 0.180 0.000 1.359 240 F CB -0.337 38.734 39.000 0.118 0.000 1.097 240 F HN 0.072 nan 8.300 nan 0.000 0.577 241 D N -1.316 119.212 120.400 0.212 0.000 2.501 241 D HA 0.029 4.673 4.640 0.006 0.000 0.224 241 D C -0.066 176.221 176.300 -0.021 0.000 1.202 241 D CA 0.061 54.111 54.000 0.083 0.000 0.829 241 D CB 0.205 41.004 40.800 -0.000 0.000 1.023 241 D HN 0.134 nan 8.370 nan 0.000 0.499 242 Y N 1.303 121.659 120.300 0.093 0.000 2.457 242 Y HA 0.134 4.687 4.550 0.006 0.000 0.341 242 Y C 1.210 177.181 175.900 0.120 0.000 1.240 242 Y CA 0.338 58.482 58.100 0.074 0.000 1.437 242 Y CB 0.696 39.267 38.460 0.185 0.000 1.328 242 Y HN -0.352 nan 8.280 nan 0.000 0.588 243 R N 1.530 122.152 120.500 0.203 0.000 2.807 243 R HA 0.221 4.565 4.340 0.006 0.000 0.276 243 R C 0.309 176.768 176.300 0.266 0.000 0.979 243 R CA -0.830 55.405 56.100 0.225 0.000 0.928 243 R CB 1.011 31.383 30.300 0.121 0.000 1.191 243 R HN 0.697 nan 8.270 nan 0.000 0.471 244 F N 2.943 123.009 119.950 0.193 0.000 2.115 244 F HA -0.254 4.276 4.527 0.006 0.000 0.300 244 F C 2.162 178.043 175.800 0.136 0.000 1.092 244 F CA 2.167 60.243 58.000 0.127 0.000 1.245 244 F CB 0.247 39.243 39.000 -0.007 0.000 0.995 244 F HN 0.624 nan 8.300 nan 0.000 0.481 245 E N -0.511 119.790 120.200 0.169 0.000 2.516 245 E HA -0.179 4.174 4.350 0.006 0.000 0.199 245 E C 1.049 177.562 176.600 -0.144 0.000 1.069 245 E CA 1.074 57.491 56.400 0.029 0.000 0.876 245 E CB -0.789 28.980 29.700 0.116 0.000 0.843 245 E HN 0.460 nan 8.360 nan 0.000 0.530 246 D N 0.388 120.617 120.400 -0.284 0.000 2.310 246 D HA -0.017 4.627 4.640 0.006 0.000 0.212 246 D C -0.201 175.724 176.300 -0.625 0.000 0.965 246 D CA 0.635 54.323 54.000 -0.520 0.000 0.879 246 D CB -0.139 40.218 40.800 -0.737 0.000 0.921 246 D HN 0.196 nan 8.370 nan 0.000 0.510 247 F N 0.411 120.209 119.950 -0.253 0.000 2.469 247 F HA 0.424 4.954 4.527 0.006 0.000 0.332 247 F C 0.516 176.116 175.800 -0.333 0.000 1.103 247 F CA -0.949 56.859 58.000 -0.320 0.000 0.979 247 F CB 1.817 40.560 39.000 -0.428 0.000 1.137 247 F HN -0.377 nan 8.300 nan 0.000 0.463 248 E N 2.392 122.519 120.200 -0.122 0.000 2.314 248 E HA 0.569 4.923 4.350 0.006 0.000 0.272 248 E C -1.839 174.640 176.600 -0.203 0.000 0.884 248 E CA -0.956 55.355 56.400 -0.149 0.000 0.753 248 E CB 2.579 32.214 29.700 -0.109 0.000 1.213 248 E HN 0.614 nan 8.360 nan 0.000 0.432 249 I N 2.914 123.361 120.570 -0.204 0.000 2.359 249 I HA 0.259 4.432 4.170 0.006 0.000 0.294 249 I C -0.690 175.368 176.117 -0.099 0.000 0.987 249 I CA -0.095 61.068 61.300 -0.228 0.000 1.225 249 I CB 1.310 39.116 38.000 -0.324 0.000 1.366 249 I HN 0.509 nan 8.210 nan 0.000 0.466 250 E N 5.861 126.018 120.200 -0.072 0.000 2.212 250 E HA 0.514 4.868 4.350 0.006 0.000 0.268 250 E C 0.279 176.898 176.600 0.032 0.000 0.902 250 E CA -0.337 56.054 56.400 -0.015 0.000 0.779 250 E CB 1.423 31.108 29.700 -0.024 0.000 1.172 250 E HN 0.902 nan 8.360 nan 0.000 0.409 251 G N 3.159 111.989 108.800 0.050 0.000 2.198 251 G HA2 -0.310 3.654 3.960 0.006 0.000 0.257 251 G HA3 -0.310 3.654 3.960 0.006 0.000 0.257 251 G C -0.804 174.167 174.900 0.119 0.000 1.042 251 G CA 0.585 45.721 45.100 0.060 0.000 0.791 251 G HN 0.485 nan 8.290 nan 0.000 0.502 252 Y N 1.087 121.365 120.300 -0.037 0.000 2.434 252 Y HA 0.577 5.131 4.550 0.006 0.000 0.341 252 Y C -0.296 175.575 175.900 -0.048 0.000 0.965 252 Y CA -1.938 56.137 58.100 -0.042 0.000 1.205 252 Y CB 1.530 39.955 38.460 -0.059 0.000 1.121 252 Y HN 0.076 nan 8.280 nan 0.000 0.507 253 D N 8.710 128.939 120.400 -0.286 0.000 2.634 253 D HA 0.293 4.936 4.640 0.006 0.000 0.318 253 D C -2.795 173.231 176.300 -0.456 0.000 1.226 253 D CA -1.965 51.841 54.000 -0.324 0.000 0.899 253 D CB 0.763 41.461 40.800 -0.170 0.000 1.025 253 D HN 0.285 nan 8.370 nan 0.000 0.501 254 P HA 0.110 nan 4.420 nan 0.000 0.274 254 P C 0.228 177.325 177.300 -0.339 0.000 1.256 254 P CA -0.302 62.478 63.100 -0.532 0.000 0.795 254 P CB 1.002 32.293 31.700 -0.681 0.000 1.038 255 H N -0.248 118.734 119.070 -0.147 0.000 2.730 255 H HA 0.123 4.682 4.556 0.006 0.000 0.376 255 H C -1.759 173.526 175.328 -0.071 0.000 1.299 255 H CA -0.717 55.285 56.048 -0.077 0.000 1.447 255 H CB -0.753 28.992 29.762 -0.028 0.000 1.493 255 H HN 0.280 nan 8.280 nan 0.000 0.619 256 P HA -0.032 nan 4.420 nan 0.000 0.267 256 P C 0.266 177.608 177.300 0.070 0.000 1.200 256 P CA 0.095 63.227 63.100 0.053 0.000 0.772 256 P CB 0.331 32.069 31.700 0.063 0.000 0.855 257 G N 1.944 110.784 108.800 0.066 0.000 2.614 257 G HA2 0.314 4.278 3.960 0.006 0.000 0.239 257 G HA3 0.314 4.278 3.960 0.006 0.000 0.239 257 G C -0.562 174.409 174.900 0.118 0.000 1.240 257 G CA -0.312 44.844 45.100 0.095 0.000 0.842 257 G HN 0.428 nan 8.290 nan 0.000 0.584 258 I N 1.480 122.143 120.570 0.155 0.000 2.439 258 I HA 0.230 4.403 4.170 0.006 0.000 0.285 258 I C -0.309 175.950 176.117 0.237 0.000 1.021 258 I CA -0.912 60.510 61.300 0.203 0.000 1.091 258 I CB 1.990 40.175 38.000 0.307 0.000 1.242 258 I HN 0.136 nan 8.210 nan 0.000 0.439 259 K N 5.209 125.705 120.400 0.159 0.000 2.234 259 K HA 0.737 5.061 4.320 0.006 0.000 0.282 259 K C -0.507 176.176 176.600 0.138 0.000 1.039 259 K CA -0.292 56.078 56.287 0.138 0.000 0.928 259 K CB 1.874 34.425 32.500 0.085 0.000 1.039 259 K HN 0.685 nan 8.250 nan 0.000 0.470 260 A N 4.784 127.704 122.820 0.167 0.000 2.393 260 A HA 0.563 4.887 4.320 0.006 0.000 0.306 260 A C -2.454 175.197 177.584 0.113 0.000 1.050 260 A CA -1.470 50.630 52.037 0.105 0.000 0.724 260 A CB 0.873 19.902 19.000 0.049 0.000 1.248 260 A HN 0.456 nan 8.150 nan 0.000 0.424 261 P HA 0.331 nan 4.420 nan 0.000 0.269 261 P C 0.314 177.692 177.300 0.130 0.000 1.209 261 P CA 0.050 63.211 63.100 0.103 0.000 0.776 261 P CB 0.771 32.516 31.700 0.076 0.000 0.876 262 V N 0.000 119.934 119.914 0.033 0.000 2.409 262 V HA 0.000 4.124 4.120 0.006 0.000 0.244 262 V CA 0.000 62.276 62.300 -0.040 0.000 1.235 262 V CB 0.000 31.798 31.823 -0.042 0.000 1.184 262 V HN 0.000 nan 8.190 nan 0.000 0.556