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 3bgx_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 ALAPSHAFFQ 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 0.000 176.655 176.600 0.092 0.000 0.988 2 K CA 0.000 56.345 56.287 0.097 0.000 0.838 2 K CB 0.000 32.540 32.500 0.067 0.000 1.064 3 Q N 0.256 120.115 119.800 0.099 0.000 2.096 3 Q HA -0.143 4.198 4.340 0.001 0.000 0.204 3 Q C 1.712 177.787 176.000 0.126 0.000 0.982 3 Q CA 2.309 58.150 55.803 0.064 0.000 0.850 3 Q CB -0.472 28.219 28.738 -0.079 0.000 0.901 3 Q HN 0.456 nan 8.270 nan 0.000 0.422 4 Y N 0.626 120.971 120.300 0.074 0.000 2.163 4 Y HA -0.149 4.401 4.550 0.001 0.000 0.288 4 Y C 1.637 177.525 175.900 -0.020 0.000 1.136 4 Y CA 1.336 59.444 58.100 0.013 0.000 1.147 4 Y CB -0.102 38.361 38.460 0.006 0.000 0.987 4 Y HN 0.036 nan 8.280 nan 0.000 0.509 5 L N -0.130 121.083 121.223 -0.016 0.000 2.093 5 L HA -0.191 4.149 4.340 0.001 0.000 0.208 5 L C 2.336 179.137 176.870 -0.116 0.000 1.085 5 L CA 1.576 56.356 54.840 -0.099 0.000 0.755 5 L CB -0.591 41.478 42.059 0.017 0.000 0.904 5 L HN 0.250 nan 8.230 nan 0.000 0.435 6 E N 0.097 120.262 120.200 -0.059 0.000 2.085 6 E HA -0.275 4.075 4.350 0.001 0.000 0.194 6 E C 2.103 178.640 176.600 -0.105 0.000 0.994 6 E CA 1.272 57.643 56.400 -0.048 0.000 0.801 6 E CB -0.177 29.524 29.700 0.001 0.000 0.743 6 E HN 0.249 nan 8.360 nan 0.000 0.453 7 L N 0.746 121.862 121.223 -0.179 0.000 2.017 7 L HA -0.185 4.155 4.340 0.001 0.000 0.208 7 L C 2.155 178.842 176.870 -0.305 0.000 1.073 7 L CA 1.725 56.373 54.840 -0.320 0.000 0.745 7 L CB -0.435 41.384 42.059 -0.399 0.000 0.894 7 L HN 0.162 nan 8.230 nan 0.000 0.432 8 M N -1.172 118.215 119.600 -0.355 0.000 2.073 8 M HA -0.309 4.172 4.480 0.001 0.000 0.258 8 M C 2.380 178.583 176.300 -0.162 0.000 1.070 8 M CA 2.280 57.415 55.300 -0.275 0.000 1.103 8 M CB -0.510 31.913 32.600 -0.296 0.000 1.321 8 M HN 0.355 nan 8.290 nan 0.000 0.405 9 Q N 0.741 120.465 119.800 -0.126 0.000 2.061 9 Q HA -0.208 4.132 4.340 0.001 0.000 0.204 9 Q C 1.858 177.822 176.000 -0.060 0.000 0.984 9 Q CA 2.036 57.798 55.803 -0.069 0.000 0.846 9 Q CB -0.264 28.450 28.738 -0.040 0.000 0.902 9 Q HN 0.377 nan 8.270 nan 0.000 0.421 10 K N -0.921 119.432 120.400 -0.077 0.000 2.063 10 K HA -0.145 4.175 4.320 0.001 0.000 0.208 10 K C 1.791 178.354 176.600 -0.061 0.000 1.048 10 K CA 1.608 57.858 56.287 -0.060 0.000 0.928 10 K CB -0.100 32.355 32.500 -0.075 0.000 0.713 10 K HN 0.169 nan 8.250 nan 0.000 0.442 11 V N 1.697 121.555 119.914 -0.094 0.000 2.407 11 V HA -0.242 3.879 4.120 0.001 0.000 0.248 11 V C 2.333 178.402 176.094 -0.042 0.000 1.055 11 V CA 1.501 63.761 62.300 -0.066 0.000 1.049 11 V CB -0.369 31.405 31.823 -0.081 0.000 0.662 11 V HN 0.336 nan 8.190 nan 0.000 0.455 12 L N -0.201 120.992 121.223 -0.049 0.000 2.017 12 L HA -0.167 4.174 4.340 0.001 0.000 0.208 12 L C 2.357 179.225 176.870 -0.003 0.000 1.073 12 L CA 1.663 56.486 54.840 -0.028 0.000 0.745 12 L CB -0.616 41.425 42.059 -0.029 0.000 0.894 12 L HN 0.357 nan 8.230 nan 0.000 0.432 13 D N -0.445 119.953 120.400 -0.004 0.000 2.162 13 D HA -0.117 4.523 4.640 0.001 0.000 0.203 13 D C 1.756 178.060 176.300 0.007 0.000 0.967 13 D CA 1.101 55.105 54.000 0.006 0.000 0.840 13 D CB 0.147 40.950 40.800 0.006 0.000 0.972 13 D HN 0.387 nan 8.370 nan 0.000 0.482 14 E N -0.010 120.192 120.200 0.004 0.000 2.511 14 E HA 0.211 4.562 4.350 0.001 0.000 0.209 14 E C 0.920 177.529 176.600 0.015 0.000 0.986 14 E CA -0.267 56.140 56.400 0.012 0.000 0.974 14 E CB 1.067 30.778 29.700 0.017 0.000 1.030 14 E HN 0.016 nan 8.360 nan 0.000 0.490 15 G N 1.755 110.560 108.800 0.008 0.000 2.483 15 G HA2 0.189 4.149 3.960 0.001 0.000 0.248 15 G HA3 0.189 4.149 3.960 0.001 0.000 0.248 15 G C 0.178 175.084 174.900 0.011 0.000 1.248 15 G CA -0.118 44.989 45.100 0.012 0.000 0.838 15 G HN 0.045 nan 8.290 nan 0.000 0.566 16 T N -0.196 114.366 114.554 0.013 0.000 2.929 16 T HA 0.482 4.832 4.350 0.001 0.000 0.284 16 T C 0.007 174.704 174.700 -0.005 0.000 1.014 16 T CA -0.769 61.334 62.100 0.005 0.000 1.051 16 T CB 1.667 70.538 68.868 0.006 0.000 1.028 16 T HN 0.512 nan 8.240 nan 0.000 0.485 17 Q N 1.401 121.197 119.800 -0.007 0.000 2.332 17 Q HA 0.353 4.694 4.340 0.001 0.000 0.263 17 Q C -0.458 175.529 176.000 -0.021 0.000 0.979 17 Q CA 0.035 55.829 55.803 -0.014 0.000 0.885 17 Q CB 0.952 29.686 28.738 -0.008 0.000 1.218 17 Q HN 0.546 nan 8.270 nan 0.000 0.405 18 K N 2.298 122.678 120.400 -0.033 0.000 2.535 18 K HA 0.275 4.595 4.320 0.001 0.000 0.251 18 K C -1.027 175.547 176.600 -0.043 0.000 0.942 18 K CA -0.695 55.568 56.287 -0.041 0.000 0.798 18 K CB 1.470 33.936 32.500 -0.057 0.000 1.267 18 K HN 0.563 nan 8.250 nan 0.000 0.434 19 N N 2.093 120.776 118.700 -0.029 0.000 2.354 19 N HA 0.128 4.868 4.740 0.001 0.000 0.246 19 N C -0.808 174.686 175.510 -0.026 0.000 1.285 19 N CA 0.354 53.394 53.050 -0.016 0.000 0.925 19 N CB 0.617 39.101 38.487 -0.004 0.000 1.174 19 N HN 0.692 nan 8.380 nan 0.000 0.478 20 D N -1.976 118.424 120.400 0.000 0.000 2.599 20 D HA 0.117 4.758 4.640 0.001 0.000 0.252 20 D C 0.532 176.863 176.300 0.051 0.000 1.232 20 D CA -0.603 53.402 54.000 0.008 0.000 0.819 20 D CB 1.642 42.431 40.800 -0.018 0.000 1.401 20 D HN 0.423 nan 8.370 nan 0.000 0.429 21 R N -0.016 120.523 120.500 0.064 0.000 2.159 21 R HA -0.249 4.091 4.340 0.001 0.000 0.252 21 R C 1.792 178.149 176.300 0.095 0.000 1.144 21 R CA 3.060 59.211 56.100 0.085 0.000 0.961 21 R CB -0.807 29.558 30.300 0.109 0.000 0.877 21 R HN 0.672 nan 8.270 nan 0.000 0.444 22 T N -3.424 111.202 114.554 0.120 0.000 3.118 22 T HA 0.148 4.498 4.350 0.001 0.000 0.260 22 T C 1.341 176.082 174.700 0.068 0.000 1.139 22 T CA 0.800 62.961 62.100 0.101 0.000 1.085 22 T CB 0.213 69.137 68.868 0.094 0.000 0.934 22 T HN 0.570 nan 8.240 nan 0.000 0.518 23 G N 0.436 109.276 108.800 0.067 0.000 2.184 23 G HA2 -0.333 3.627 3.960 0.001 0.000 0.264 23 G HA3 -0.333 3.627 3.960 0.001 0.000 0.264 23 G C 0.929 175.857 174.900 0.047 0.000 0.975 23 G CA 0.777 45.905 45.100 0.046 0.000 0.642 23 G HN 0.572 nan 8.290 nan 0.000 0.536 24 T N 0.116 114.714 114.554 0.074 0.000 2.851 24 T HA 0.410 4.761 4.350 0.001 0.000 0.262 24 T C 1.649 176.404 174.700 0.091 0.000 1.043 24 T CA 1.771 63.918 62.100 0.078 0.000 1.140 24 T CB -0.192 68.736 68.868 0.101 0.000 0.872 24 T HN 2.214 nan 8.240 nan 0.000 0.446 25 G N 1.524 110.383 108.800 0.099 0.000 2.895 25 G HA2 0.128 4.089 3.960 0.001 0.000 0.686 25 G HA3 0.128 4.089 3.960 0.001 0.000 0.686 25 G C -0.232 174.674 174.900 0.009 0.000 1.108 25 G CA -0.528 44.594 45.100 0.036 0.000 0.761 25 G HN 0.788 nan 8.290 nan 0.000 0.611 26 T N -1.009 113.497 114.554 -0.081 0.000 2.883 26 T HA 0.756 5.106 4.350 0.001 0.000 0.296 26 T C -0.853 173.797 174.700 -0.084 0.000 1.117 26 T CA -1.036 60.969 62.100 -0.159 0.000 1.006 26 T CB 2.216 70.865 68.868 -0.365 0.000 1.191 26 T HN 1.235 nan 8.240 nan 0.000 0.508 27 L N 2.120 123.306 121.223 -0.062 0.000 2.296 27 L HA 0.758 5.099 4.340 0.001 0.000 0.286 27 L C 0.014 176.884 176.870 -0.000 0.000 1.023 27 L CA 0.056 54.881 54.840 -0.026 0.000 0.812 27 L CB 1.471 43.519 42.059 -0.018 0.000 1.223 27 L HN 0.985 nan 8.230 nan 0.000 0.421 28 S N 5.111 120.820 115.700 0.015 0.000 2.557 28 S HA 0.782 5.252 4.470 0.001 0.000 0.291 28 S C -0.580 174.063 174.600 0.072 0.000 1.116 28 S CA -0.714 57.523 58.200 0.060 0.000 0.992 28 S CB 0.787 64.011 63.200 0.039 0.000 1.028 28 S HN 0.489 nan 8.310 nan 0.000 0.484 29 I N 1.105 121.734 120.570 0.098 0.000 2.982 29 I HA 0.800 4.970 4.170 0.001 0.000 0.312 29 I C -1.426 174.827 176.117 0.228 0.000 1.041 29 I CA -1.079 60.296 61.300 0.125 0.000 1.053 29 I CB 1.599 39.646 38.000 0.079 0.000 1.248 29 I HN 0.584 nan 8.210 nan 0.000 0.471 30 F N 2.584 122.560 119.950 0.043 0.000 2.445 30 F HA 0.734 5.261 4.527 0.001 0.000 0.348 30 F C 0.186 176.011 175.800 0.042 0.000 1.125 30 F CA -0.310 57.715 58.000 0.040 0.000 0.983 30 F CB 1.057 40.074 39.000 0.028 0.000 1.198 30 F HN 0.945 nan 8.300 nan 0.000 0.436 31 G N 4.122 112.672 108.800 -0.417 0.000 3.436 31 G HA2 0.144 4.104 3.960 0.001 0.000 0.685 31 G HA3 0.144 4.104 3.960 0.001 0.000 0.685 31 G C -1.732 173.117 174.900 -0.085 0.000 1.039 31 G CA -0.354 44.505 45.100 -0.402 0.000 0.879 31 G HN 1.294 nan 8.290 nan 0.000 0.478 32 H N 0.647 119.600 119.070 -0.196 0.000 3.064 32 H HA 0.781 5.337 4.556 0.001 0.000 0.352 32 H C -0.757 174.526 175.328 -0.076 0.000 1.260 32 H CA -0.258 55.758 56.048 -0.053 0.000 1.160 32 H CB 2.045 31.870 29.762 0.106 0.000 1.879 32 H HN 0.797 nan 8.280 nan 0.000 0.544 33 Q N 3.974 123.452 119.800 -0.537 0.000 2.345 33 Q HA 0.612 4.953 4.340 0.001 0.000 0.275 33 Q C -1.659 174.190 176.000 -0.251 0.000 1.063 33 Q CA -0.950 54.689 55.803 -0.273 0.000 0.819 33 Q CB 2.063 30.641 28.738 -0.265 0.000 1.356 33 Q HN 0.737 nan 8.270 nan 0.000 0.418 34 M N 1.008 120.603 119.600 -0.008 0.000 2.622 34 M HA 0.655 5.135 4.480 0.001 0.000 0.276 34 M C -1.654 174.530 176.300 -0.193 0.000 1.265 34 M CA -1.068 54.167 55.300 -0.108 0.000 0.850 34 M CB 2.640 35.220 32.600 -0.034 0.000 1.720 34 M HN 0.593 nan 8.290 nan 0.000 0.465 35 R N 1.085 121.347 120.500 -0.397 0.000 2.628 35 R HA 0.760 5.100 4.340 0.001 0.000 0.288 35 R C -2.389 173.588 176.300 -0.538 0.000 0.980 35 R CA -0.392 55.517 56.100 -0.318 0.000 0.891 35 R CB 1.953 32.142 30.300 -0.186 0.000 1.188 35 R HN 0.762 nan 8.270 nan 0.000 0.450 36 F N 2.277 122.262 119.950 0.058 0.000 2.477 36 F HA 0.326 4.853 4.527 0.001 0.000 0.335 36 F C 0.253 176.111 175.800 0.098 0.000 1.130 36 F CA -0.712 57.343 58.000 0.093 0.000 0.948 36 F CB 1.857 40.945 39.000 0.147 0.000 1.154 36 F HN 0.476 nan 8.300 nan 0.000 0.439 37 N N 4.346 123.163 118.700 0.195 0.000 2.415 37 N HA 0.225 4.965 4.740 0.001 0.000 0.246 37 N C 0.759 176.380 175.510 0.185 0.000 1.078 37 N CA -0.285 52.859 53.050 0.156 0.000 0.942 37 N CB 0.704 39.248 38.487 0.094 0.000 1.140 37 N HN 0.758 nan 8.380 nan 0.000 0.501 38 L N 2.660 123.998 121.223 0.192 0.000 2.456 38 L HA -0.132 4.209 4.340 0.001 0.000 0.224 38 L C 2.134 179.120 176.870 0.192 0.000 1.148 38 L CA 0.836 55.801 54.840 0.208 0.000 0.825 38 L CB -0.226 41.940 42.059 0.179 0.000 0.937 38 L HN 0.719 nan 8.230 nan 0.000 0.450 39 Q N -0.446 119.437 119.800 0.139 0.000 2.378 39 Q HA -0.131 4.210 4.340 0.001 0.000 0.205 39 Q C 1.092 177.163 176.000 0.117 0.000 0.954 39 Q CA 0.681 56.556 55.803 0.120 0.000 0.901 39 Q CB 0.237 29.026 28.738 0.085 0.000 0.981 39 Q HN 0.435 nan 8.270 nan 0.000 0.483 40 D N -0.491 119.983 120.400 0.123 0.000 2.347 40 D HA 0.115 4.755 4.640 0.001 0.000 0.213 40 D C 0.558 176.931 176.300 0.121 0.000 0.985 40 D CA 0.838 54.904 54.000 0.110 0.000 0.879 40 D CB 0.715 41.579 40.800 0.107 0.000 0.919 40 D HN 0.283 nan 8.370 nan 0.000 0.526 41 G N -0.162 108.728 108.800 0.150 0.000 2.347 41 G HA2 0.053 4.013 3.960 0.001 0.000 0.321 41 G HA3 0.053 4.013 3.960 0.001 0.000 0.321 41 G C -1.656 173.355 174.900 0.185 0.000 1.412 41 G CA -1.155 44.039 45.100 0.157 0.000 0.990 41 G HN -0.002 nan 8.290 nan 0.000 0.637 42 F N 3.298 123.243 119.950 -0.008 0.000 2.445 42 F HA 0.569 5.096 4.527 0.001 0.000 0.359 42 F C -1.392 174.343 175.800 -0.108 0.000 1.101 42 F CA -2.377 55.574 58.000 -0.083 0.000 1.177 42 F CB 1.496 40.380 39.000 -0.193 0.000 1.110 42 F HN 0.181 nan 8.300 nan 0.000 0.522 43 P HA 0.079 nan 4.420 nan 0.000 0.237 43 P C -0.983 175.916 177.300 -0.669 0.000 1.788 43 P CA -0.043 62.732 63.100 -0.541 0.000 1.061 43 P CB 0.388 31.670 31.700 -0.696 0.000 1.967 44 L N 4.163 125.129 121.223 -0.428 0.000 2.287 44 L HA 0.260 4.601 4.340 0.001 0.000 0.287 44 L C -0.102 176.665 176.870 -0.171 0.000 1.022 44 L CA -0.811 53.816 54.840 -0.354 0.000 0.814 44 L CB 1.749 43.609 42.059 -0.332 0.000 1.217 44 L HN -0.095 nan 8.230 nan 0.000 0.420 45 V N 4.519 124.307 119.914 -0.210 0.000 2.644 45 V HA -0.015 4.105 4.120 0.001 0.000 0.305 45 V C 1.506 177.666 176.094 0.109 0.000 1.053 45 V CA 1.299 63.520 62.300 -0.131 0.000 1.186 45 V CB 0.644 32.275 31.823 -0.320 0.000 0.895 45 V HN 1.019 nan 8.190 nan 0.000 0.490 46 T N -0.771 113.866 114.554 0.140 0.000 3.001 46 T HA -0.048 4.302 4.350 0.001 0.000 0.251 46 T C 1.420 176.238 174.700 0.197 0.000 1.040 46 T CA 0.500 62.712 62.100 0.188 0.000 0.985 46 T CB -0.041 68.928 68.868 0.169 0.000 1.011 46 T HN 0.763 nan 8.240 nan 0.000 0.509 47 T N 0.172 114.817 114.554 0.151 0.000 3.160 47 T HA 0.201 4.551 4.350 0.001 0.000 0.257 47 T C 0.426 175.168 174.700 0.069 0.000 1.147 47 T CA -0.106 62.052 62.100 0.097 0.000 1.064 47 T CB -0.482 68.393 68.868 0.013 0.000 0.949 47 T HN 0.784 nan 8.240 nan 0.000 0.526 48 K N 0.069 120.515 120.400 0.077 0.000 2.551 48 K HA 0.442 4.763 4.320 0.001 0.000 0.269 48 K C -1.216 175.433 176.600 0.081 0.000 0.949 48 K CA -1.157 55.172 56.287 0.070 0.000 0.849 48 K CB 1.806 34.318 32.500 0.019 0.000 1.411 48 K HN -0.035 nan 8.250 nan 0.000 0.432 49 R N 2.239 122.786 120.500 0.078 0.000 2.370 49 R HA 0.197 4.538 4.340 0.001 0.000 0.309 49 R C -1.063 175.335 176.300 0.164 0.000 1.059 49 R CA -0.281 55.884 56.100 0.109 0.000 0.981 49 R CB 0.232 30.570 30.300 0.062 0.000 0.972 49 R HN 0.662 nan 8.270 nan 0.000 0.437 50 C N 3.973 123.418 119.300 0.241 0.000 2.350 50 C HA 0.204 4.664 4.460 0.001 0.000 0.348 50 C C 0.422 175.513 174.990 0.167 0.000 1.260 50 C CA -0.582 58.536 59.018 0.167 0.000 1.966 50 C CB 0.584 28.333 27.740 0.016 0.000 2.380 50 C HN 0.768 nan 8.230 nan 0.000 0.535 51 H N 3.218 122.317 119.070 0.049 0.000 3.157 51 H HA 0.109 4.666 4.556 0.001 0.000 0.260 51 H C 0.826 176.059 175.328 -0.158 0.000 1.232 51 H CA -0.152 55.905 56.048 0.016 0.000 1.488 51 H CB 0.430 30.267 29.762 0.126 0.000 1.548 51 H HN 0.705 nan 8.280 nan 0.000 0.487 52 L N 3.823 124.915 121.223 -0.217 0.000 2.131 52 L HA -0.200 4.140 4.340 0.001 0.000 0.210 52 L C 2.863 179.576 176.870 -0.261 0.000 1.092 52 L CA 1.050 55.718 54.840 -0.287 0.000 0.759 52 L CB -0.262 41.671 42.059 -0.210 0.000 0.903 52 L HN 0.579 nan 8.230 nan 0.000 0.435 53 R N -0.377 119.911 120.500 -0.353 0.000 2.083 53 R HA -0.185 4.156 4.340 0.001 0.000 0.237 53 R C 2.377 178.593 176.300 -0.141 0.000 1.137 53 R CA 1.990 57.968 56.100 -0.203 0.000 0.951 53 R CB -0.118 29.890 30.300 -0.487 0.000 0.851 53 R HN 0.255 nan 8.270 nan 0.000 0.434 54 S N 0.433 115.984 115.700 -0.249 0.000 2.383 54 S HA -0.068 4.402 4.470 0.001 0.000 0.227 54 S C 1.888 176.448 174.600 -0.066 0.000 1.026 54 S CA 1.157 59.370 58.200 0.022 0.000 0.981 54 S CB -0.129 63.263 63.200 0.320 0.000 0.818 54 S HN 0.281 nan 8.310 nan 0.000 0.472 55 I N 1.340 121.695 120.570 -0.359 0.000 2.142 55 I HA -0.195 3.976 4.170 0.001 0.000 0.240 55 I C 2.076 178.051 176.117 -0.237 0.000 1.078 55 I CA 1.320 62.374 61.300 -0.410 0.000 1.343 55 I CB -0.410 37.224 38.000 -0.611 0.000 1.046 55 I HN 0.238 nan 8.210 nan 0.000 0.405 56 I N -0.154 120.274 120.570 -0.236 0.000 2.179 56 I HA -0.314 3.856 4.170 0.001 0.000 0.242 56 I C 2.654 178.697 176.117 -0.123 0.000 1.088 56 I CA 1.334 62.480 61.300 -0.258 0.000 1.357 56 I CB -0.717 37.106 38.000 -0.295 0.000 1.051 56 I HN 0.302 nan 8.210 nan 0.000 0.409 57 H N 0.384 119.505 119.070 0.086 0.000 2.387 57 H HA -0.187 4.369 4.556 0.001 0.000 0.299 57 H C 2.101 177.516 175.328 0.146 0.000 1.099 57 H CA 1.477 57.626 56.048 0.168 0.000 1.315 57 H CB -0.176 29.617 29.762 0.051 0.000 1.380 57 H HN 0.460 nan 8.280 nan 0.000 0.513 58 E N 0.418 120.673 120.200 0.091 0.000 2.077 58 E HA -0.146 4.205 4.350 0.001 0.000 0.193 58 E C 2.221 178.637 176.600 -0.306 0.000 0.989 58 E CA 0.582 56.937 56.400 -0.075 0.000 0.800 58 E CB 0.012 29.671 29.700 -0.068 0.000 0.746 58 E HN 0.172 nan 8.360 nan 0.000 0.452 59 L N 0.887 122.009 121.223 -0.169 0.000 2.056 59 L HA -0.143 4.197 4.340 0.001 0.000 0.207 59 L C 2.174 179.087 176.870 0.073 0.000 1.078 59 L CA 1.432 56.235 54.840 -0.061 0.000 0.749 59 L CB -0.305 41.716 42.059 -0.064 0.000 0.901 59 L HN 0.184 nan 8.230 nan 0.000 0.433 60 L N -2.203 119.085 121.223 0.107 0.000 2.141 60 L HA -0.218 4.123 4.340 0.001 0.000 0.209 60 L C 2.353 179.284 176.870 0.102 0.000 1.094 60 L CA 1.323 56.265 54.840 0.170 0.000 0.763 60 L CB -0.746 41.465 42.059 0.252 0.000 0.908 60 L HN 0.507 nan 8.230 nan 0.000 0.437 61 W N 0.905 122.103 121.300 -0.170 0.000 2.354 61 W HA -0.239 4.421 4.660 0.001 0.000 0.315 61 W C 2.300 178.758 176.519 -0.101 0.000 1.206 61 W CA 1.360 58.539 57.345 -0.278 0.000 1.290 61 W CB -0.418 28.947 29.460 -0.159 0.000 1.152 61 W HN -0.010 nan 8.180 nan 0.000 0.489 62 F N 0.492 120.370 119.950 -0.120 0.000 2.120 62 F HA -0.228 4.299 4.527 0.001 0.000 0.300 62 F C 2.326 178.028 175.800 -0.164 0.000 1.095 62 F CA 1.455 59.186 58.000 -0.448 0.000 1.249 62 F CB -1.606 36.991 39.000 -0.672 0.000 0.995 62 F HN -0.107 nan 8.300 nan 0.000 0.480 63 L N -0.748 120.653 121.223 0.296 0.000 2.201 63 L HA -0.196 4.144 4.340 0.001 0.000 0.212 63 L C 2.284 179.341 176.870 0.312 0.000 1.105 63 L CA 0.940 56.042 54.840 0.437 0.000 0.775 63 L CB -0.606 41.722 42.059 0.449 0.000 0.913 63 L HN 0.212 nan 8.230 nan 0.000 0.440 64 Q N -0.222 119.639 119.800 0.101 0.000 2.297 64 Q HA -0.049 4.291 4.340 0.001 0.000 0.204 64 Q C 1.459 177.406 176.000 -0.089 0.000 0.962 64 Q CA 0.825 56.614 55.803 -0.023 0.000 0.879 64 Q CB 0.084 28.749 28.738 -0.121 0.000 0.947 64 Q HN 0.610 nan 8.270 nan 0.000 0.462 65 G N 1.490 110.225 108.800 -0.108 0.000 2.132 65 G HA2 -0.218 3.743 3.960 0.001 0.000 0.234 65 G HA3 -0.218 3.743 3.960 0.001 0.000 0.234 65 G C -0.461 174.288 174.900 -0.252 0.000 0.989 65 G CA 0.177 45.190 45.100 -0.146 0.000 0.676 65 G HN 0.308 nan 8.290 nan 0.000 0.522 66 D N 0.396 120.559 120.400 -0.396 0.000 2.256 66 D HA 0.588 5.228 4.640 0.001 0.000 0.250 66 D C 1.557 177.454 176.300 -0.671 0.000 1.093 66 D CA 0.592 54.347 54.000 -0.408 0.000 0.882 66 D CB 1.131 41.749 40.800 -0.304 0.000 1.185 66 D HN 0.308 nan 8.370 nan 0.000 0.437 67 T N 0.040 114.408 114.554 -0.311 0.000 3.145 67 T HA 0.173 4.523 4.350 0.001 0.000 0.281 67 T C 0.413 175.182 174.700 0.115 0.000 1.003 67 T CA -0.684 61.272 62.100 -0.240 0.000 0.901 67 T CB -0.098 68.635 68.868 -0.226 0.000 1.112 67 T HN 0.252 nan 8.240 nan 0.000 0.535 68 N N 1.761 120.602 118.700 0.236 0.000 2.405 68 N HA 0.323 5.063 4.740 0.001 0.000 0.299 68 N C 0.991 176.703 175.510 0.336 0.000 1.075 68 N CA -0.571 52.620 53.050 0.234 0.000 0.884 68 N CB 1.836 40.404 38.487 0.135 0.000 1.194 68 N HN 0.425 nan 8.380 nan 0.000 0.491 69 I N 0.462 121.094 120.570 0.104 0.000 3.564 69 I HA 0.155 4.326 4.170 0.001 0.000 0.294 69 I C 1.666 177.610 176.117 -0.288 0.000 1.289 69 I CA 0.073 61.278 61.300 -0.158 0.000 1.325 69 I CB -0.071 37.756 38.000 -0.288 0.000 1.039 69 I HN 0.363 nan 8.210 nan 0.000 0.474 70 A N 1.877 124.651 122.820 -0.077 0.000 1.883 70 A HA -0.290 4.031 4.320 0.001 0.000 0.217 70 A C 2.312 179.893 177.584 -0.006 0.000 1.186 70 A CA 2.037 54.054 52.037 -0.034 0.000 0.624 70 A CB -1.202 17.830 19.000 0.054 0.000 0.822 70 A HN 0.689 nan 8.150 nan 0.000 0.444 71 Y N 0.591 120.876 120.300 -0.025 0.000 2.165 71 Y HA -0.202 4.348 4.550 0.001 0.000 0.286 71 Y C 1.927 177.733 175.900 -0.157 0.000 1.155 71 Y CA 1.955 60.043 58.100 -0.021 0.000 1.164 71 Y CB -0.262 38.285 38.460 0.145 0.000 0.978 71 Y HN 0.232 nan 8.280 nan 0.000 0.513 72 L N -0.987 120.045 121.223 -0.318 0.000 2.056 72 L HA -0.243 4.097 4.340 0.001 0.000 0.207 72 L C 2.448 179.189 176.870 -0.215 0.000 1.078 72 L CA 1.356 55.958 54.840 -0.397 0.000 0.749 72 L CB -0.822 40.968 42.059 -0.447 0.000 0.901 72 L HN 0.277 nan 8.230 nan 0.000 0.433 73 H N 0.041 118.981 119.070 -0.216 0.000 2.353 73 H HA -0.150 4.406 4.556 0.001 0.000 0.300 73 H C 2.151 177.356 175.328 -0.204 0.000 1.090 73 H CA 1.075 57.025 56.048 -0.163 0.000 1.327 73 H CB -0.228 29.480 29.762 -0.091 0.000 1.383 73 H HN 0.337 nan 8.280 nan 0.000 0.508 74 E N 0.175 120.314 120.200 -0.103 0.000 2.187 74 E HA -0.195 4.155 4.350 0.001 0.000 0.199 74 E C 0.630 177.057 176.600 -0.288 0.000 1.004 74 E CA 1.417 57.708 56.400 -0.182 0.000 0.813 74 E CB -0.104 29.464 29.700 -0.221 0.000 0.736 74 E HN 0.530 nan 8.360 nan 0.000 0.468 75 N N 0.217 118.652 118.700 -0.442 0.000 2.275 75 N HA 0.093 4.834 4.740 0.001 0.000 0.236 75 N C -0.927 174.345 175.510 -0.398 0.000 1.154 75 N CA -0.132 52.569 53.050 -0.582 0.000 0.866 75 N CB 0.656 38.445 38.487 -1.163 0.000 1.093 75 N HN 0.029 nan 8.380 nan 0.000 0.515 76 N N 0.183 118.747 118.700 -0.227 0.000 2.727 76 N HA -0.151 4.589 4.740 0.001 0.000 0.249 76 N C -1.221 174.254 175.510 -0.059 0.000 1.048 76 N CA 0.576 53.551 53.050 -0.125 0.000 0.714 76 N CB -1.030 37.396 38.487 -0.102 0.000 0.959 76 N HN 0.035 nan 8.380 nan 0.000 0.544 77 V N 0.708 120.589 119.914 -0.055 0.000 2.417 77 V HA 0.416 4.537 4.120 0.001 0.000 0.291 77 V C 1.222 177.377 176.094 0.101 0.000 1.024 77 V CA -0.024 62.291 62.300 0.025 0.000 0.861 77 V CB 1.834 33.640 31.823 -0.028 0.000 0.985 77 V HN 0.401 nan 8.190 nan 0.000 0.436 78 T N 0.167 114.791 114.554 0.116 0.000 3.200 78 T HA 0.176 4.526 4.350 0.001 0.000 0.284 78 T C 1.208 175.995 174.700 0.146 0.000 1.009 78 T CA 0.296 62.486 62.100 0.150 0.000 0.907 78 T CB -0.319 68.583 68.868 0.056 0.000 1.120 78 T HN 0.596 nan 8.240 nan 0.000 0.534 79 I N -3.554 117.091 120.570 0.126 0.000 2.916 79 I HA 0.298 4.468 4.170 0.001 0.000 0.267 79 I C 1.346 177.498 176.117 0.057 0.000 1.263 79 I CA 0.470 61.803 61.300 0.056 0.000 1.471 79 I CB -0.360 37.641 38.000 0.001 0.000 1.089 79 I HN 0.198 nan 8.210 nan 0.000 0.468 80 W N 1.199 122.631 121.300 0.220 0.000 3.005 80 W HA 0.209 4.869 4.660 0.001 0.000 0.374 80 W C 1.349 178.079 176.519 0.352 0.000 1.076 80 W CA -0.483 57.074 57.345 0.354 0.000 1.794 80 W CB 0.340 29.898 29.460 0.164 0.000 1.113 80 W HN 0.033 nan 8.180 nan 0.000 0.584 81 D N 0.585 121.205 120.400 0.367 0.000 2.178 81 D HA -0.163 4.478 4.640 0.001 0.000 0.202 81 D C 1.518 177.855 176.300 0.062 0.000 0.974 81 D CA 1.358 55.492 54.000 0.223 0.000 0.841 81 D CB -0.116 40.781 40.800 0.160 0.000 0.953 81 D HN 0.163 nan 8.370 nan 0.000 0.478 82 E N -0.679 119.393 120.200 -0.213 0.000 2.338 82 E HA -0.089 4.262 4.350 0.001 0.000 0.197 82 E C 1.320 177.534 176.600 -0.644 0.000 1.007 82 E CA 0.554 56.547 56.400 -0.678 0.000 0.849 82 E CB -0.097 28.770 29.700 -1.389 0.000 0.774 82 E HN 0.500 nan 8.360 nan 0.000 0.506 83 W N -0.172 121.254 121.300 0.210 0.000 3.103 83 W HA 0.499 5.159 4.660 0.000 0.000 0.325 83 W C 0.366 177.006 176.519 0.201 0.000 1.170 83 W CA -0.397 57.087 57.345 0.232 0.000 1.712 83 W CB 0.052 29.730 29.460 0.362 0.000 1.068 83 W HN -0.092 nan 8.180 nan 0.000 0.592 84 A N 2.205 125.222 122.820 0.329 0.000 2.340 84 A HA 0.281 4.601 4.320 0.001 0.000 0.268 84 A C 0.251 177.917 177.584 0.136 0.000 1.100 84 A CA -0.125 52.047 52.037 0.225 0.000 0.803 84 A CB 0.287 19.404 19.000 0.194 0.000 1.043 84 A HN 0.159 nan 8.150 nan 0.000 0.488 85 D N 0.255 120.720 120.400 0.108 0.000 2.447 85 D HA 0.081 4.721 4.640 0.001 0.000 0.265 85 D C 1.033 177.370 176.300 0.061 0.000 1.250 85 D CA 0.180 54.224 54.000 0.073 0.000 1.046 85 D CB 0.089 40.925 40.800 0.060 0.000 1.095 85 D HN 0.665 nan 8.370 nan 0.000 0.555 86 E N -0.497 119.730 120.200 0.045 0.000 2.209 86 E HA -0.247 4.104 4.350 0.001 0.000 0.196 86 E C 0.755 177.380 176.600 0.043 0.000 0.993 86 E CA 1.163 57.587 56.400 0.039 0.000 0.819 86 E CB -0.757 28.960 29.700 0.028 0.000 0.745 86 E HN 0.504 nan 8.360 nan 0.000 0.477 87 N N 0.132 118.857 118.700 0.042 0.000 2.336 87 N HA 0.132 4.873 4.740 0.001 0.000 0.189 87 N C 0.571 176.110 175.510 0.048 0.000 1.113 87 N CA 0.270 53.344 53.050 0.041 0.000 0.858 87 N CB 0.986 39.493 38.487 0.033 0.000 0.970 87 N HN 0.351 nan 8.380 nan 0.000 0.471 88 G N 0.618 109.453 108.800 0.057 0.000 2.132 88 G HA2 -0.218 3.743 3.960 0.001 0.000 0.234 88 G HA3 -0.218 3.743 3.960 0.001 0.000 0.234 88 G C -0.716 174.227 174.900 0.073 0.000 0.989 88 G CA -0.318 44.815 45.100 0.056 0.000 0.676 88 G HN 0.261 nan 8.290 nan 0.000 0.522 89 D N -0.344 120.099 120.400 0.072 0.000 2.210 89 D HA 0.529 5.169 4.640 0.001 0.000 0.249 89 D C 1.446 177.796 176.300 0.084 0.000 1.062 89 D CA -0.354 53.686 54.000 0.067 0.000 0.891 89 D CB 1.446 42.270 40.800 0.039 0.000 1.186 89 D HN 0.122 nan 8.370 nan 0.000 0.432 90 L N 1.227 122.489 121.223 0.065 0.000 2.693 90 L HA 0.242 4.582 4.340 0.001 0.000 0.235 90 L C 1.269 178.132 176.870 -0.011 0.000 1.127 90 L CA 0.047 54.920 54.840 0.054 0.000 0.914 90 L CB 0.003 42.062 42.059 -0.000 0.000 1.193 90 L HN 0.626 nan 8.230 nan 0.000 0.502 91 G N 1.540 110.320 108.800 -0.033 0.000 2.741 91 G HA2 -0.203 3.757 3.960 0.001 0.000 0.222 91 G HA3 -0.203 3.757 3.960 0.001 0.000 0.222 91 G C -2.525 172.297 174.900 -0.130 0.000 1.364 91 G CA -0.514 44.542 45.100 -0.073 0.000 0.866 91 G HN 0.032 nan 8.290 nan 0.000 0.555 92 P HA 0.345 nan 4.420 nan 0.000 0.220 92 P C 0.965 178.111 177.300 -0.256 0.000 1.806 92 P CA 0.425 63.410 63.100 -0.192 0.000 0.976 92 P CB -0.270 31.323 31.700 -0.180 0.000 1.952 93 V N -1.255 118.482 119.914 -0.295 0.000 3.698 93 V HA 0.053 4.173 4.120 0.001 0.000 0.280 93 V C 1.567 177.404 176.094 -0.429 0.000 0.995 93 V CA -0.203 61.845 62.300 -0.421 0.000 1.000 93 V CB -1.069 30.500 31.823 -0.422 0.000 1.248 93 V HN 0.100 nan 8.190 nan 0.000 0.429 94 Y N 1.436 121.467 120.300 -0.448 0.000 2.065 94 Y HA -0.313 4.237 4.550 0.001 0.000 0.251 94 Y C 2.727 178.125 175.900 -0.836 0.000 1.258 94 Y CA 2.971 60.627 58.100 -0.740 0.000 1.070 94 Y CB -1.723 35.931 38.460 -1.343 0.000 0.880 94 Y HN 0.773 nan 8.280 nan 0.000 0.509 95 G N -0.888 107.556 108.800 -0.593 0.000 2.422 95 G HA2 -0.266 3.694 3.960 0.001 0.000 0.218 95 G HA3 -0.266 3.694 3.960 0.001 0.000 0.218 95 G C 1.738 176.522 174.900 -0.195 0.000 1.146 95 G CA 1.072 45.902 45.100 -0.449 0.000 0.769 95 G HN 0.225 nan 8.290 nan 0.000 0.547 96 K N 0.056 120.333 120.400 -0.206 0.000 2.026 96 K HA -0.087 4.233 4.320 0.001 0.000 0.208 96 K C 2.610 179.226 176.600 0.028 0.000 1.048 96 K CA 1.173 57.397 56.287 -0.104 0.000 0.929 96 K CB -0.193 32.219 32.500 -0.145 0.000 0.713 96 K HN 0.218 nan 8.250 nan 0.000 0.439 97 Q N -0.680 119.151 119.800 0.051 0.000 2.119 97 Q HA -0.153 4.187 4.340 0.001 0.000 0.201 97 Q C 2.051 178.340 176.000 0.482 0.000 0.972 97 Q CA 1.118 57.075 55.803 0.257 0.000 0.847 97 Q CB -0.459 28.420 28.738 0.235 0.000 0.903 97 Q HN 0.377 nan 8.270 nan 0.000 0.433 98 W N 1.195 122.590 121.300 0.158 0.000 2.358 98 W HA -0.081 4.579 4.660 0.000 0.000 0.303 98 W C 2.044 178.657 176.519 0.156 0.000 1.208 98 W CA 0.711 58.161 57.345 0.176 0.000 1.274 98 W CB -0.288 29.288 29.460 0.194 0.000 1.138 98 W HN 0.123 nan 8.180 nan 0.000 0.515 99 R N -1.080 119.627 120.500 0.346 0.000 2.282 99 R HA 0.337 4.677 4.340 0.001 0.000 0.195 99 R C 0.444 176.832 176.300 0.146 0.000 0.909 99 R CA 0.881 57.104 56.100 0.205 0.000 1.039 99 R CB -0.097 30.261 30.300 0.097 0.000 1.015 99 R HN 0.008 nan 8.270 nan 0.000 0.513 100 A N 0.026 122.956 122.820 0.184 0.000 3.367 100 A HA 0.091 4.411 4.320 0.001 0.000 0.208 100 A C -1.127 176.644 177.584 0.313 0.000 1.043 100 A CA -0.682 51.470 52.037 0.191 0.000 1.079 100 A CB -0.293 18.710 19.000 0.005 0.000 1.314 100 A HN 0.296 nan 8.150 nan 0.000 0.668 101 W N 3.346 124.724 121.300 0.129 0.000 2.489 101 W HA 0.314 4.975 4.660 0.001 0.000 0.327 101 W C -2.973 173.596 176.519 0.085 0.000 1.436 101 W CA -1.429 55.975 57.345 0.098 0.000 1.315 101 W CB 0.635 30.137 29.460 0.069 0.000 1.373 101 W HN 0.299 nan 8.180 nan 0.000 0.557 102 P HA 0.107 nan 4.420 nan 0.000 0.286 102 P C -0.097 177.204 177.300 0.001 0.000 1.269 102 P CA 0.142 63.210 63.100 -0.054 0.000 0.787 102 P CB 1.210 32.865 31.700 -0.074 0.000 0.920 103 T N 0.428 114.975 114.554 -0.011 0.000 2.927 103 T HA 0.416 4.766 4.350 0.001 0.000 0.281 103 T C -1.652 173.048 174.700 0.001 0.000 0.998 103 T CA -1.949 60.200 62.100 0.082 0.000 1.019 103 T CB 0.170 69.078 68.868 0.067 0.000 1.061 103 T HN 0.087 nan 8.240 nan 0.000 0.518 104 P HA -0.064 nan 4.420 nan 0.000 0.215 104 P C 0.742 178.035 177.300 -0.012 0.000 1.153 104 P CA 1.148 64.252 63.100 0.006 0.000 0.853 104 P CB -0.147 31.568 31.700 0.024 0.000 0.788 105 D N -1.997 118.397 120.400 -0.010 0.000 2.352 105 D HA 0.188 4.828 4.640 0.001 0.000 0.236 105 D C 1.235 177.514 176.300 -0.035 0.000 1.148 105 D CA 0.222 54.212 54.000 -0.017 0.000 0.844 105 D CB -0.885 39.911 40.800 -0.006 0.000 0.933 105 D HN 0.251 nan 8.370 nan 0.000 0.507 106 G N -0.060 108.698 108.800 -0.069 0.000 2.175 106 G HA2 -0.303 3.658 3.960 0.001 0.000 0.244 106 G HA3 -0.303 3.658 3.960 0.001 0.000 0.244 106 G C 0.385 175.184 174.900 -0.167 0.000 0.982 106 G CA -0.135 44.905 45.100 -0.100 0.000 0.641 106 G HN 0.489 nan 8.290 nan 0.000 0.527 107 R N -0.565 119.836 120.500 -0.166 0.000 2.549 107 R HA 0.703 5.043 4.340 0.001 0.000 0.259 107 R C -0.450 175.626 176.300 -0.374 0.000 1.095 107 R CA -0.545 55.464 56.100 -0.151 0.000 1.148 107 R CB 0.458 30.737 30.300 -0.034 0.000 1.181 107 R HN 0.455 nan 8.270 nan 0.000 0.571 108 H N -0.440 118.672 119.070 0.069 0.000 2.589 108 H HA 0.381 4.938 4.556 0.001 0.000 0.351 108 H C -0.791 174.597 175.328 0.100 0.000 1.074 108 H CA -0.463 55.643 56.048 0.096 0.000 1.203 108 H CB 1.441 31.239 29.762 0.061 0.000 1.558 108 H HN 0.264 nan 8.280 nan 0.000 0.522 109 I N 2.152 122.866 120.570 0.240 0.000 2.354 109 I HA 0.098 4.268 4.170 0.001 0.000 0.292 109 I C -0.251 175.961 176.117 0.159 0.000 0.989 109 I CA -0.531 60.855 61.300 0.143 0.000 1.188 109 I CB 1.162 39.186 38.000 0.040 0.000 1.342 109 I HN 0.588 nan 8.210 nan 0.000 0.457 110 D N 6.322 126.791 120.400 0.115 0.000 2.441 110 D HA 0.112 4.752 4.640 0.001 0.000 0.221 110 D C 0.825 177.188 176.300 0.104 0.000 1.156 110 D CA 0.012 54.088 54.000 0.126 0.000 0.896 110 D CB 0.975 41.835 40.800 0.101 0.000 1.028 110 D HN 0.504 nan 8.370 nan 0.000 0.509 111 Q N 2.734 122.593 119.800 0.099 0.000 2.167 111 Q HA -0.101 4.240 4.340 0.001 0.000 0.202 111 Q C 1.654 177.668 176.000 0.024 0.000 0.970 111 Q CA 0.725 56.532 55.803 0.007 0.000 0.855 111 Q CB 0.474 29.178 28.738 -0.057 0.000 0.911 111 Q HN 0.612 nan 8.270 nan 0.000 0.438 112 I N 0.311 120.958 120.570 0.129 0.000 2.252 112 I HA -0.187 3.983 4.170 0.001 0.000 0.245 112 I C 2.078 178.277 176.117 0.136 0.000 1.102 112 I CA 1.414 62.805 61.300 0.152 0.000 1.385 112 I CB -1.253 36.950 38.000 0.338 0.000 1.064 112 I HN 0.162 nan 8.210 nan 0.000 0.414 113 T N 0.607 115.292 114.554 0.219 0.000 2.867 113 T HA -0.115 4.235 4.350 0.001 0.000 0.268 113 T C 1.911 176.649 174.700 0.064 0.000 1.057 113 T CA 1.733 63.935 62.100 0.170 0.000 1.136 113 T CB -0.187 68.802 68.868 0.202 0.000 0.874 113 T HN 0.334 nan 8.240 nan 0.000 0.466 114 T N 1.694 116.270 114.554 0.038 0.000 2.746 114 T HA -0.066 4.285 4.350 0.001 0.000 0.267 114 T C 2.145 176.827 174.700 -0.030 0.000 1.039 114 T CA 0.845 62.941 62.100 -0.006 0.000 1.142 114 T CB -0.481 68.367 68.868 -0.033 0.000 0.866 114 T HN 0.137 nan 8.240 nan 0.000 0.444 115 V N 1.397 121.286 119.914 -0.042 0.000 2.343 115 V HA -0.131 3.990 4.120 0.001 0.000 0.247 115 V C 2.487 178.518 176.094 -0.104 0.000 1.051 115 V CA 1.454 63.711 62.300 -0.071 0.000 1.036 115 V CB -0.639 31.142 31.823 -0.070 0.000 0.654 115 V HN 0.420 nan 8.190 nan 0.000 0.451 116 L N -0.058 121.109 121.223 -0.092 0.000 2.012 116 L HA -0.266 4.074 4.340 0.001 0.000 0.210 116 L C 2.279 179.111 176.870 -0.064 0.000 1.073 116 L CA 2.371 57.154 54.840 -0.095 0.000 0.748 116 L CB -0.765 41.251 42.059 -0.071 0.000 0.891 116 L HN 0.456 nan 8.230 nan 0.000 0.431 117 N N -1.008 117.670 118.700 -0.036 0.000 2.069 117 N HA -0.238 4.503 4.740 0.001 0.000 0.191 117 N C 1.841 177.329 175.510 -0.036 0.000 1.031 117 N CA 1.155 54.189 53.050 -0.027 0.000 0.852 117 N CB -0.084 38.396 38.487 -0.012 0.000 1.018 117 N HN 0.398 nan 8.380 nan 0.000 0.423 118 Q N 0.598 120.373 119.800 -0.042 0.000 2.096 118 Q HA -0.108 4.232 4.340 0.001 0.000 0.204 118 Q C 2.083 178.052 176.000 -0.051 0.000 0.982 118 Q CA 1.044 56.822 55.803 -0.042 0.000 0.850 118 Q CB -0.117 28.598 28.738 -0.038 0.000 0.901 118 Q HN 0.432 nan 8.270 nan 0.000 0.422 119 L N 0.277 121.456 121.223 -0.073 0.000 2.217 119 L HA -0.153 4.187 4.340 0.001 0.000 0.211 119 L C 2.032 178.861 176.870 -0.068 0.000 1.107 119 L CA 1.039 55.829 54.840 -0.084 0.000 0.783 119 L CB -0.087 41.889 42.059 -0.138 0.000 0.919 119 L HN 0.124 nan 8.230 nan 0.000 0.442 120 K N -0.694 119.671 120.400 -0.059 0.000 2.305 120 K HA 0.029 4.350 4.320 0.001 0.000 0.199 120 K C 1.264 177.842 176.600 -0.036 0.000 1.047 120 K CA 0.545 56.805 56.287 -0.046 0.000 0.976 120 K CB 0.221 32.697 32.500 -0.040 0.000 0.765 120 K HN 0.320 nan 8.250 nan 0.000 0.474 121 N N -0.186 118.493 118.700 -0.035 0.000 2.360 121 N HA -0.040 4.701 4.740 0.001 0.000 0.211 121 N C -0.390 175.102 175.510 -0.029 0.000 1.147 121 N CA 0.460 53.493 53.050 -0.028 0.000 0.866 121 N CB 0.999 39.472 38.487 -0.023 0.000 1.206 121 N HN -0.021 nan 8.380 nan 0.000 0.478 122 D N 0.653 121.033 120.400 -0.034 0.000 2.945 122 D HA 0.189 4.829 4.640 0.001 0.000 0.340 122 D C -1.902 174.374 176.300 -0.040 0.000 1.240 122 D CA -1.504 52.476 54.000 -0.033 0.000 0.749 122 D CB 0.867 41.651 40.800 -0.027 0.000 1.217 122 D HN -0.020 nan 8.370 nan 0.000 0.514 123 P HA -0.066 nan 4.420 nan 0.000 0.222 123 P C 0.552 177.802 177.300 -0.084 0.000 1.147 123 P CA 0.746 63.808 63.100 -0.063 0.000 0.790 123 P CB 0.530 32.189 31.700 -0.068 0.000 0.780 124 D N -0.443 119.912 120.400 -0.075 0.000 2.349 124 D HA -0.008 4.632 4.640 0.001 0.000 0.224 124 D C 0.844 177.112 176.300 -0.053 0.000 1.029 124 D CA 0.408 54.356 54.000 -0.087 0.000 0.879 124 D CB -0.095 40.666 40.800 -0.064 0.000 0.906 124 D HN 0.132 nan 8.370 nan 0.000 0.528 125 S N 0.339 116.020 115.700 -0.032 0.000 2.558 125 S HA 0.020 4.490 4.470 0.001 0.000 0.288 125 S C 1.084 175.695 174.600 0.018 0.000 1.318 125 S CA -0.112 58.083 58.200 -0.009 0.000 1.056 125 S CB 0.712 63.906 63.200 -0.010 0.000 0.853 125 S HN 0.089 nan 8.310 nan 0.000 0.505 126 R N 2.370 122.887 120.500 0.030 0.000 2.427 126 R HA 0.216 4.556 4.340 0.001 0.000 0.262 126 R C 0.639 176.966 176.300 0.045 0.000 0.943 126 R CA 0.077 56.213 56.100 0.060 0.000 1.081 126 R CB 0.219 30.554 30.300 0.058 0.000 1.166 126 R HN 0.557 nan 8.270 nan 0.000 0.534 127 R N 0.606 121.119 120.500 0.020 0.000 2.652 127 R HA 0.285 4.626 4.340 0.001 0.000 0.372 127 R C -0.290 175.994 176.300 -0.026 0.000 1.104 127 R CA -0.112 55.984 56.100 -0.005 0.000 1.072 127 R CB 0.595 30.884 30.300 -0.018 0.000 1.367 127 R HN 0.056 nan 8.270 nan 0.000 0.577 128 I N 2.190 122.765 120.570 0.008 0.000 2.241 128 I HA 0.274 4.444 4.170 0.001 0.000 0.294 128 I C -0.232 175.875 176.117 -0.017 0.000 1.145 128 I CA 0.113 61.429 61.300 0.027 0.000 1.261 128 I CB 0.082 38.151 38.000 0.114 0.000 1.475 128 I HN 0.029 nan 8.210 nan 0.000 0.533 129 I N 5.369 125.840 120.570 -0.166 0.000 2.647 129 I HA 0.464 4.634 4.170 0.001 0.000 0.295 129 I C -0.662 175.127 176.117 -0.548 0.000 1.078 129 I CA -0.937 60.116 61.300 -0.412 0.000 1.048 129 I CB 2.891 40.623 38.000 -0.446 0.000 1.239 129 I HN 0.040 nan 8.210 nan 0.000 0.421 130 V N 3.894 123.263 119.914 -0.908 0.000 2.487 130 V HA 0.446 4.567 4.120 0.001 0.000 0.298 130 V C -0.278 175.339 176.094 -0.795 0.000 1.028 130 V CA -0.487 61.269 62.300 -0.907 0.000 0.860 130 V CB 1.840 32.858 31.823 -1.341 0.000 0.991 130 V HN 0.752 nan 8.190 nan 0.000 0.427 131 S N 2.819 118.302 115.700 -0.362 0.000 2.502 131 S HA 0.708 5.179 4.470 0.001 0.000 0.304 131 S C 0.704 175.568 174.600 0.439 0.000 1.097 131 S CA 0.202 58.432 58.200 0.051 0.000 1.045 131 S CB 1.854 65.173 63.200 0.199 0.000 1.019 131 S HN 0.974 nan 8.310 nan 0.000 0.481 132 A N 4.422 127.579 122.820 0.560 0.000 2.195 132 A HA 0.216 4.536 4.320 0.001 0.000 0.210 132 A C 0.652 178.482 177.584 0.411 0.000 1.165 132 A CA -0.356 51.989 52.037 0.514 0.000 0.806 132 A CB -0.042 19.229 19.000 0.450 0.000 0.847 132 A HN 0.863 nan 8.150 nan 0.000 0.482 133 W N 2.209 123.716 121.300 0.344 0.000 2.081 133 W HA 0.221 4.881 4.660 0.001 0.000 0.433 133 W C -0.401 176.248 176.519 0.216 0.000 0.876 133 W CA -0.483 56.997 57.345 0.225 0.000 1.631 133 W CB -0.457 29.148 29.460 0.241 0.000 1.757 133 W HN 0.390 nan 8.180 nan 0.000 0.298 134 N N 3.056 121.616 118.700 -0.235 0.000 2.521 134 N HA 0.082 4.823 4.740 0.001 0.000 0.236 134 N C 0.982 176.213 175.510 -0.465 0.000 1.067 134 N CA -0.301 52.417 53.050 -0.553 0.000 0.939 134 N CB 1.014 38.847 38.487 -1.090 0.000 1.201 134 N HN 0.067 nan 8.380 nan 0.000 0.511 135 V N 3.133 122.905 119.914 -0.236 0.000 2.380 135 V HA -0.198 3.923 4.120 0.001 0.000 0.251 135 V C 2.243 178.215 176.094 -0.202 0.000 1.063 135 V CA 2.221 64.401 62.300 -0.199 0.000 1.055 135 V CB -0.686 31.161 31.823 0.041 0.000 0.657 135 V HN 0.843 nan 8.190 nan 0.000 0.455 136 G N -1.110 107.572 108.800 -0.197 0.000 2.598 136 G HA2 -0.105 3.855 3.960 0.001 0.000 0.215 136 G HA3 -0.105 3.855 3.960 0.001 0.000 0.215 136 G C 1.266 176.042 174.900 -0.208 0.000 1.131 136 G CA 0.363 45.362 45.100 -0.169 0.000 0.785 136 G HN 0.587 nan 8.290 nan 0.000 0.539 137 E N -0.422 119.603 120.200 -0.292 0.000 2.562 137 E HA 0.219 4.569 4.350 0.001 0.000 0.214 137 E C 2.039 178.471 176.600 -0.281 0.000 0.979 137 E CA -0.359 55.876 56.400 -0.274 0.000 1.002 137 E CB 0.341 29.848 29.700 -0.323 0.000 1.048 137 E HN 0.324 nan 8.360 nan 0.000 0.488 138 L N 2.009 123.032 121.223 -0.334 0.000 2.081 138 L HA -0.239 4.102 4.340 0.001 0.000 0.212 138 L C 2.015 178.756 176.870 -0.214 0.000 1.080 138 L CA 1.667 56.294 54.840 -0.355 0.000 0.754 138 L CB -0.484 41.329 42.059 -0.410 0.000 0.893 138 L HN 0.183 nan 8.230 nan 0.000 0.433 139 D N -0.679 119.628 120.400 -0.156 0.000 2.363 139 D HA -0.136 4.504 4.640 0.001 0.000 0.220 139 D C 1.472 177.724 176.300 -0.080 0.000 0.994 139 D CA 0.719 54.662 54.000 -0.094 0.000 0.890 139 D CB -0.175 40.585 40.800 -0.067 0.000 0.906 139 D HN 0.309 nan 8.370 nan 0.000 0.530 140 K N -0.530 119.807 120.400 -0.106 0.000 2.367 140 K HA 0.211 4.532 4.320 0.001 0.000 0.194 140 K C 0.652 177.202 176.600 -0.084 0.000 1.027 140 K CA -0.081 56.155 56.287 -0.085 0.000 1.075 140 K CB 0.409 32.850 32.500 -0.098 0.000 0.845 140 K HN 0.199 nan 8.250 nan 0.000 0.529 141 M N 0.555 120.087 119.600 -0.112 0.000 2.216 141 M HA 0.166 4.647 4.480 0.001 0.000 0.356 141 M C 1.213 177.496 176.300 -0.028 0.000 1.205 141 M CA -0.266 54.968 55.300 -0.110 0.000 1.122 141 M CB 1.488 33.974 32.600 -0.189 0.000 1.571 141 M HN 0.044 nan 8.290 nan 0.000 0.464 142 A N 4.552 127.388 122.820 0.027 0.000 1.933 142 A HA 0.079 4.400 4.320 0.001 0.000 0.218 142 A C 0.759 178.441 177.584 0.162 0.000 1.175 142 A CA 1.260 53.384 52.037 0.144 0.000 0.628 142 A CB -0.010 19.141 19.000 0.251 0.000 0.814 142 A HN 0.730 nan 8.150 nan 0.000 0.444 143 L N -1.486 119.794 121.223 0.097 0.000 2.431 143 L HA 0.577 4.918 4.340 0.001 0.000 0.266 143 L C 0.096 176.968 176.870 0.002 0.000 0.978 143 L CA -0.996 53.892 54.840 0.080 0.000 0.822 143 L CB 1.992 44.105 42.059 0.091 0.000 1.310 143 L HN 0.199 nan 8.230 nan 0.000 0.409 144 A N 3.828 126.660 122.820 0.020 0.000 2.531 144 A HA 0.372 4.692 4.320 0.001 0.000 0.236 144 A C -2.324 175.303 177.584 0.071 0.000 1.062 144 A CA -0.624 51.406 52.037 -0.013 0.000 0.760 144 A CB -0.691 18.379 19.000 0.118 0.000 0.995 144 A HN 0.399 nan 8.150 nan 0.000 0.501 145 P HA 0.128 nan 4.420 nan 0.000 0.263 145 P C 0.468 178.001 177.300 0.388 0.000 1.195 145 P CA 0.221 63.313 63.100 -0.013 0.000 0.762 145 P CB 1.021 32.686 31.700 -0.059 0.000 0.799 146 S N 1.787 117.766 115.700 0.465 0.000 2.355 146 S HA -0.054 4.417 4.470 0.001 0.000 0.216 146 S C 0.400 175.299 174.600 0.498 0.000 1.037 146 S CA 0.571 59.050 58.200 0.465 0.000 0.955 146 S CB -0.804 62.684 63.200 0.481 0.000 0.877 146 S HN 0.713 nan 8.310 nan 0.000 0.488 147 H N -0.068 119.340 119.070 0.563 0.000 3.067 147 H HA 0.701 5.257 4.556 0.001 0.000 0.265 147 H C 0.366 176.086 175.328 0.652 0.000 1.234 147 H CA 0.009 56.346 56.048 0.482 0.000 1.452 147 H CB 0.504 30.523 29.762 0.428 0.000 1.527 147 H HN 0.205 nan 8.280 nan 0.000 0.486 148 A N 3.779 126.956 122.820 0.594 0.000 2.085 148 A HA 0.222 4.543 4.320 0.001 0.000 0.208 148 A C -0.094 177.901 177.584 0.684 0.000 1.191 148 A CA 0.068 52.477 52.037 0.621 0.000 0.799 148 A CB 0.255 19.563 19.000 0.513 0.000 0.877 148 A HN 0.616 nan 8.150 nan 0.000 0.473 149 F N 0.332 120.540 119.950 0.429 0.000 2.623 149 F HA 0.524 5.052 4.527 0.001 0.000 0.323 149 F C -1.742 174.240 175.800 0.303 0.000 1.158 149 F CA -1.625 56.539 58.000 0.273 0.000 1.030 149 F CB 1.376 40.455 39.000 0.132 0.000 1.280 149 F HN 0.190 nan 8.300 nan 0.000 0.474 150 F N 3.391 123.204 119.950 -0.228 0.000 2.601 150 F HA 0.704 5.231 4.527 0.001 0.000 0.309 150 F C -1.578 173.986 175.800 -0.395 0.000 1.089 150 F CA -0.891 56.972 58.000 -0.228 0.000 0.940 150 F CB 1.789 40.685 39.000 -0.173 0.000 1.273 150 F HN 0.553 nan 8.300 nan 0.000 0.450 151 Q N 2.435 122.133 119.800 -0.170 0.000 2.356 151 Q HA 0.573 4.914 4.340 0.001 0.000 0.270 151 Q C -2.039 173.822 176.000 -0.231 0.000 1.058 151 Q CA -0.704 54.982 55.803 -0.195 0.000 0.802 151 Q CB 1.957 30.674 28.738 -0.036 0.000 1.303 151 Q HN 0.713 nan 8.270 nan 0.000 0.444 152 F N 2.181 122.192 119.950 0.102 0.000 2.403 152 F HA 0.513 5.040 4.527 0.001 0.000 0.326 152 F C -0.580 175.334 175.800 0.189 0.000 1.081 152 F CA -0.409 57.681 58.000 0.149 0.000 1.041 152 F CB 1.122 40.179 39.000 0.096 0.000 1.234 152 F HN 0.499 nan 8.300 nan 0.000 0.503 153 Y N 0.778 121.222 120.300 0.241 0.000 2.479 153 Y HA 0.662 5.212 4.550 0.001 0.000 0.338 153 Y C -1.946 174.025 175.900 0.117 0.000 1.055 153 Y CA -1.063 57.116 58.100 0.131 0.000 1.023 153 Y CB 1.517 40.028 38.460 0.086 0.000 1.287 153 Y HN 0.334 nan 8.280 nan 0.000 0.447 154 V N 5.010 124.713 119.914 -0.351 0.000 2.448 154 V HA 0.942 5.062 4.120 0.001 0.000 0.295 154 V C -0.670 175.137 176.094 -0.478 0.000 1.025 154 V CA -0.254 61.885 62.300 -0.268 0.000 0.859 154 V CB 1.190 32.926 31.823 -0.144 0.000 0.988 154 V HN 0.942 nan 8.190 nan 0.000 0.431 155 A N 2.868 125.548 122.820 -0.233 0.000 2.459 155 A HA 0.706 5.026 4.320 0.001 0.000 0.296 155 A C -0.337 177.232 177.584 -0.024 0.000 1.039 155 A CA -0.470 51.487 52.037 -0.133 0.000 0.698 155 A CB 1.034 20.033 19.000 -0.000 0.000 1.261 155 A HN 0.842 nan 8.150 nan 0.000 0.405 156 D N 1.524 121.909 120.400 -0.025 0.000 2.772 156 D HA -0.186 4.454 4.640 0.001 0.000 0.233 156 D C 1.109 177.408 176.300 -0.000 0.000 1.143 156 D CA 2.738 56.737 54.000 -0.002 0.000 0.700 156 D CB -1.311 39.501 40.800 0.020 0.000 1.076 156 D HN 2.213 nan 8.370 nan 0.000 0.430 157 G N -0.496 108.296 108.800 -0.014 0.000 2.155 157 G HA2 -0.362 3.598 3.960 0.001 0.000 0.257 157 G HA3 -0.362 3.598 3.960 0.001 0.000 0.257 157 G C 0.184 175.085 174.900 0.001 0.000 0.983 157 G CA 0.900 45.994 45.100 -0.010 0.000 0.676 157 G HN 0.496 nan 8.290 nan 0.000 0.528 158 K N -0.690 119.718 120.400 0.013 0.000 2.324 158 K HA 0.652 4.972 4.320 0.001 0.000 0.253 158 K C -0.888 175.747 176.600 0.059 0.000 0.932 158 K CA -1.106 55.203 56.287 0.037 0.000 0.799 158 K CB 2.440 34.977 32.500 0.061 0.000 1.154 158 K HN 0.081 nan 8.250 nan 0.000 0.425 159 L N 1.770 123.036 121.223 0.070 0.000 2.264 159 L HA 0.351 4.692 4.340 0.001 0.000 0.289 159 L C -0.768 176.225 176.870 0.205 0.000 1.044 159 L CA 0.385 55.300 54.840 0.126 0.000 0.807 159 L CB 1.407 43.517 42.059 0.085 0.000 1.192 159 L HN 0.538 nan 8.230 nan 0.000 0.425 160 S N 3.275 119.154 115.700 0.297 0.000 2.648 160 S HA 0.748 5.218 4.470 0.001 0.000 0.305 160 S C -1.276 173.534 174.600 0.350 0.000 1.094 160 S CA -0.597 57.786 58.200 0.305 0.000 0.983 160 S CB 1.720 65.081 63.200 0.269 0.000 1.101 160 S HN 0.838 nan 8.310 nan 0.000 0.514 161 C N 1.540 121.001 119.300 0.268 0.000 2.880 161 C HA 0.695 5.155 4.460 0.001 0.000 0.320 161 C C -1.494 173.541 174.990 0.075 0.000 1.176 161 C CA -0.331 58.772 59.018 0.141 0.000 1.390 161 C CB 1.205 29.041 27.740 0.159 0.000 1.846 161 C HN 0.976 nan 8.230 nan 0.000 0.478 162 Q N 3.430 123.209 119.800 -0.034 0.000 2.330 162 Q HA 0.706 5.046 4.340 0.001 0.000 0.269 162 Q C -1.702 174.261 176.000 -0.061 0.000 1.022 162 Q CA -0.631 55.096 55.803 -0.127 0.000 0.796 162 Q CB 1.797 30.462 28.738 -0.120 0.000 1.271 162 Q HN 0.792 nan 8.270 nan 0.000 0.450 163 L N 4.356 125.482 121.223 -0.162 0.000 2.307 163 L HA 0.426 4.766 4.340 0.001 0.000 0.284 163 L C -1.789 174.986 176.870 -0.158 0.000 1.023 163 L CA -0.420 54.354 54.840 -0.111 0.000 0.810 163 L CB 1.181 43.102 42.059 -0.229 0.000 1.231 163 L HN 0.703 nan 8.230 nan 0.000 0.423 164 Y N 4.243 124.498 120.300 -0.074 0.000 2.404 164 Y HA 0.394 4.944 4.550 0.001 0.000 0.344 164 Y C -0.192 175.668 175.900 -0.067 0.000 0.970 164 Y CA 0.007 58.017 58.100 -0.151 0.000 1.180 164 Y CB 0.734 39.148 38.460 -0.078 0.000 1.138 164 Y HN 0.711 nan 8.280 nan 0.000 0.510 165 Q N 6.434 125.908 119.800 -0.544 0.000 2.372 165 Q HA 0.242 4.582 4.340 0.001 0.000 0.259 165 Q C 0.817 176.601 176.000 -0.360 0.000 0.993 165 Q CA -0.688 54.997 55.803 -0.197 0.000 0.854 165 Q CB 0.783 29.539 28.738 0.029 0.000 1.231 165 Q HN 0.946 nan 8.270 nan 0.000 0.462 166 R N 1.302 121.765 120.500 -0.061 0.000 2.189 166 R HA 0.094 4.434 4.340 0.001 0.000 0.218 166 R C 0.200 176.574 176.300 0.123 0.000 1.074 166 R CA 0.645 56.767 56.100 0.036 0.000 0.991 166 R CB 0.345 30.751 30.300 0.175 0.000 0.883 166 R HN 0.280 nan 8.270 nan 0.000 0.457 167 S N -0.657 115.153 115.700 0.183 0.000 2.603 167 S HA 0.413 4.883 4.470 0.001 0.000 0.274 167 S C -1.815 172.941 174.600 0.261 0.000 1.168 167 S CA -0.807 57.563 58.200 0.283 0.000 0.963 167 S CB 1.848 65.247 63.200 0.331 0.000 1.078 167 S HN 0.340 nan 8.310 nan 0.000 0.477 168 C N 4.875 124.248 119.300 0.122 0.000 2.522 168 C HA 0.552 5.013 4.460 0.001 0.000 0.344 168 C C -0.861 173.853 174.990 -0.461 0.000 1.104 168 C CA -0.640 58.392 59.018 0.022 0.000 1.317 168 C CB 0.392 28.278 27.740 0.243 0.000 1.896 168 C HN 0.951 nan 8.230 nan 0.000 0.443 169 D N 4.367 124.662 120.400 -0.175 0.000 2.359 169 D HA 0.121 4.761 4.640 0.001 0.000 0.250 169 D C 1.105 177.427 176.300 0.036 0.000 1.264 169 D CA 0.206 54.184 54.000 -0.037 0.000 0.911 169 D CB 1.344 42.350 40.800 0.345 0.000 1.056 169 D HN 0.465 nan 8.370 nan 0.000 0.499 170 V N 4.724 124.630 119.914 -0.012 0.000 2.407 170 V HA -0.202 3.919 4.120 0.001 0.000 0.248 170 V C 1.945 178.148 176.094 0.181 0.000 1.055 170 V CA 1.339 63.655 62.300 0.026 0.000 1.049 170 V CB -0.676 31.107 31.823 -0.067 0.000 0.662 170 V HN 0.568 nan 8.190 nan 0.000 0.455 171 F N -0.470 119.562 119.950 0.137 0.000 2.118 171 F HA -0.033 4.494 4.527 0.001 0.000 0.293 171 F C 1.997 177.831 175.800 0.056 0.000 1.102 171 F CA 1.683 59.757 58.000 0.122 0.000 1.247 171 F CB 0.087 39.120 39.000 0.053 0.000 1.017 171 F HN -0.030 nan 8.300 nan 0.000 0.475 172 L N -1.100 120.216 121.223 0.155 0.000 2.221 172 L HA 0.134 4.474 4.340 0.001 0.000 0.202 172 L C 2.571 179.348 176.870 -0.155 0.000 1.074 172 L CA 1.030 55.851 54.840 -0.032 0.000 0.795 172 L CB -1.048 41.067 42.059 0.092 0.000 0.960 172 L HN 0.275 nan 8.230 nan 0.000 0.458 173 G N -0.224 108.558 108.800 -0.031 0.000 2.417 173 G HA2 -0.193 3.768 3.960 0.001 0.000 0.212 173 G HA3 -0.193 3.768 3.960 0.001 0.000 0.212 173 G C 1.460 176.365 174.900 0.008 0.000 1.187 173 G CA 0.201 45.280 45.100 -0.035 0.000 0.804 173 G HN 0.113 nan 8.290 nan 0.000 0.534 174 L N 1.929 123.156 121.223 0.008 0.000 2.043 174 L HA 0.020 4.361 4.340 0.001 0.000 0.212 174 L C -0.014 176.781 176.870 -0.126 0.000 1.075 174 L CA 1.955 56.762 54.840 -0.054 0.000 0.752 174 L CB -0.981 41.030 42.059 -0.081 0.000 0.891 174 L HN 0.115 nan 8.230 nan 0.000 0.432 175 P HA -0.169 nan 4.420 nan 0.000 0.216 175 P C 1.571 178.834 177.300 -0.062 0.000 1.150 175 P CA 1.495 64.432 63.100 -0.271 0.000 0.837 175 P CB -0.148 31.369 31.700 -0.304 0.000 0.786 176 F N 0.097 119.929 119.950 -0.197 0.000 2.128 176 F HA -0.096 4.432 4.527 0.001 0.000 0.295 176 F C 2.038 177.757 175.800 -0.134 0.000 1.100 176 F CA 1.297 59.211 58.000 -0.144 0.000 1.260 176 F CB -1.672 37.280 39.000 -0.080 0.000 1.009 176 F HN -0.061 nan 8.300 nan 0.000 0.476 177 N N 0.289 119.064 118.700 0.125 0.000 2.120 177 N HA -0.175 4.565 4.740 0.001 0.000 0.188 177 N C 1.905 177.439 175.510 0.039 0.000 1.024 177 N CA 1.428 54.540 53.050 0.104 0.000 0.852 177 N CB -0.262 38.330 38.487 0.174 0.000 1.003 177 N HN 0.173 nan 8.380 nan 0.000 0.424 178 I N 0.943 121.446 120.570 -0.111 0.000 2.179 178 I HA -0.248 3.922 4.170 0.001 0.000 0.242 178 I C 2.443 178.265 176.117 -0.491 0.000 1.088 178 I CA 0.943 62.080 61.300 -0.273 0.000 1.357 178 I CB -0.347 37.376 38.000 -0.461 0.000 1.051 178 I HN 0.181 nan 8.210 nan 0.000 0.409 179 A N -0.451 122.097 122.820 -0.453 0.000 1.930 179 A HA -0.209 4.112 4.320 0.001 0.000 0.217 179 A C 2.475 179.860 177.584 -0.332 0.000 1.175 179 A CA 2.053 53.775 52.037 -0.524 0.000 0.627 179 A CB -0.734 18.023 19.000 -0.405 0.000 0.815 179 A HN 0.380 nan 8.150 nan 0.000 0.443 180 S N -1.676 113.863 115.700 -0.267 0.000 2.348 180 S HA -0.176 4.294 4.470 0.001 0.000 0.221 180 S C 1.905 176.284 174.600 -0.368 0.000 1.033 180 S CA 1.661 59.705 58.200 -0.260 0.000 1.010 180 S CB -0.498 62.592 63.200 -0.185 0.000 0.891 180 S HN 0.618 nan 8.310 nan 0.000 0.442 181 Y N 1.486 121.542 120.300 -0.406 0.000 2.263 181 Y HA 0.105 4.655 4.550 0.001 0.000 0.292 181 Y C 2.624 178.190 175.900 -0.557 0.000 1.130 181 Y CA 0.789 58.566 58.100 -0.537 0.000 1.179 181 Y CB -0.649 37.335 38.460 -0.793 0.000 0.998 181 Y HN 0.363 nan 8.280 nan 0.000 0.532 182 A N 0.088 122.589 122.820 -0.532 0.000 1.883 182 A HA -0.193 4.127 4.320 0.001 0.000 0.217 182 A C 2.276 179.926 177.584 0.110 0.000 1.186 182 A CA 1.489 53.365 52.037 -0.267 0.000 0.624 182 A CB -1.082 17.617 19.000 -0.503 0.000 0.822 182 A HN 0.498 nan 8.150 nan 0.000 0.444 183 L N -1.146 120.123 121.223 0.077 0.000 2.013 183 L HA -0.213 4.128 4.340 0.001 0.000 0.212 183 L C 2.586 179.435 176.870 -0.036 0.000 1.073 183 L CA 1.905 56.746 54.840 0.002 0.000 0.753 183 L CB -0.342 41.582 42.059 -0.225 0.000 0.890 183 L HN 0.501 nan 8.230 nan 0.000 0.432 184 L N -0.723 120.449 121.223 -0.084 0.000 2.042 184 L HA -0.197 4.144 4.340 0.001 0.000 0.210 184 L C 2.305 179.223 176.870 0.079 0.000 1.076 184 L CA 1.617 56.439 54.840 -0.030 0.000 0.749 184 L CB -0.410 41.606 42.059 -0.072 0.000 0.893 184 L HN -0.004 nan 8.230 nan 0.000 0.432 185 V N -0.903 119.093 119.914 0.137 0.000 2.343 185 V HA -0.325 3.795 4.120 0.001 0.000 0.247 185 V C 2.386 178.529 176.094 0.081 0.000 1.051 185 V CA 2.060 64.473 62.300 0.188 0.000 1.036 185 V CB -0.912 31.034 31.823 0.205 0.000 0.654 185 V HN 0.550 nan 8.190 nan 0.000 0.451 186 H N -0.838 118.265 119.070 0.056 0.000 2.353 186 H HA -0.112 4.445 4.556 0.001 0.000 0.300 186 H C 2.293 177.625 175.328 0.007 0.000 1.090 186 H CA 2.120 58.194 56.048 0.044 0.000 1.327 186 H CB -0.206 29.585 29.762 0.049 0.000 1.383 186 H HN 0.309 nan 8.280 nan 0.000 0.508 187 M N -1.089 118.545 119.600 0.057 0.000 2.077 187 M HA -0.171 4.309 4.480 0.001 0.000 0.261 187 M C 2.289 178.575 176.300 -0.023 0.000 1.070 187 M CA 1.442 56.686 55.300 -0.093 0.000 1.125 187 M CB -0.134 32.251 32.600 -0.357 0.000 1.339 187 M HN 0.223 nan 8.290 nan 0.000 0.409 188 M N 0.511 120.080 119.600 -0.052 0.000 2.106 188 M HA -0.166 4.315 4.480 0.001 0.000 0.259 188 M C 2.174 178.424 176.300 -0.082 0.000 1.068 188 M CA 2.150 57.382 55.300 -0.113 0.000 1.100 188 M CB -0.507 31.947 32.600 -0.243 0.000 1.351 188 M HN 0.291 nan 8.290 nan 0.000 0.404 189 A N -1.142 121.652 122.820 -0.043 0.000 1.898 189 A HA -0.224 4.097 4.320 0.001 0.000 0.216 189 A C 2.119 179.699 177.584 -0.007 0.000 1.181 189 A CA 1.807 53.823 52.037 -0.035 0.000 0.620 189 A CB -0.874 18.099 19.000 -0.044 0.000 0.819 189 A HN 0.681 nan 8.150 nan 0.000 0.442 190 Q N -1.012 118.807 119.800 0.032 0.000 2.084 190 Q HA -0.233 4.108 4.340 0.001 0.000 0.202 190 Q C 2.065 178.091 176.000 0.042 0.000 0.978 190 Q CA 1.608 57.448 55.803 0.061 0.000 0.844 190 Q CB -0.139 28.678 28.738 0.131 0.000 0.898 190 Q HN 0.594 nan 8.270 nan 0.000 0.426 191 Q N -0.774 119.052 119.800 0.043 0.000 2.224 191 Q HA -0.085 4.255 4.340 0.001 0.000 0.203 191 Q C 1.702 177.687 176.000 -0.025 0.000 0.970 191 Q CA 0.903 56.713 55.803 0.012 0.000 0.865 191 Q CB 0.035 28.775 28.738 0.003 0.000 0.922 191 Q HN 0.446 nan 8.270 nan 0.000 0.445 192 C N 0.369 119.646 119.300 -0.038 0.000 2.906 192 C HA 0.124 4.584 4.460 0.001 0.000 0.274 192 C C -0.066 174.903 174.990 -0.034 0.000 1.257 192 C CA -0.548 58.441 59.018 -0.048 0.000 1.695 192 C CB -0.520 27.174 27.740 -0.076 0.000 1.958 192 C HN 0.458 nan 8.230 nan 0.000 0.619 193 D N 0.442 120.830 120.400 -0.021 0.000 2.800 193 D HA -0.137 4.503 4.640 0.001 0.000 0.232 193 D C -0.436 175.855 176.300 -0.015 0.000 1.137 193 D CA 0.810 54.801 54.000 -0.014 0.000 0.718 193 D CB -1.237 39.553 40.800 -0.016 0.000 1.084 193 D HN 0.447 nan 8.370 nan 0.000 0.432 194 L N -0.222 120.990 121.223 -0.018 0.000 2.313 194 L HA 0.480 4.821 4.340 0.001 0.000 0.268 194 L C 1.031 177.894 176.870 -0.011 0.000 1.010 194 L CA -1.077 53.753 54.840 -0.016 0.000 0.814 194 L CB 1.189 43.235 42.059 -0.022 0.000 1.304 194 L HN -0.186 nan 8.230 nan 0.000 0.441 195 E N 0.779 120.976 120.200 -0.005 0.000 2.314 195 E HA 0.304 4.654 4.350 0.001 0.000 0.262 195 E C -0.629 175.960 176.600 -0.018 0.000 1.093 195 E CA -0.494 55.903 56.400 -0.006 0.000 0.908 195 E CB 1.875 31.581 29.700 0.009 0.000 1.091 195 E HN 0.333 nan 8.360 nan 0.000 0.425 196 V N -1.225 118.657 119.914 -0.054 0.000 2.732 196 V HA 0.729 4.850 4.120 0.001 0.000 0.297 196 V C 0.557 176.657 176.094 0.011 0.000 1.060 196 V CA 0.184 62.437 62.300 -0.078 0.000 1.038 196 V CB 1.127 32.773 31.823 -0.295 0.000 1.003 196 V HN 0.707 nan 8.190 nan 0.000 0.481 197 G N 2.344 111.183 108.800 0.064 0.000 3.267 197 G HA2 0.403 4.364 3.960 0.001 0.000 0.200 197 G HA3 0.403 4.364 3.960 0.001 0.000 0.200 197 G C -0.850 174.131 174.900 0.134 0.000 1.603 197 G CA -0.254 44.907 45.100 0.102 0.000 0.753 197 G HN 0.679 nan 8.290 nan 0.000 0.755 198 D N -0.183 120.313 120.400 0.160 0.000 2.185 198 D HA 0.515 5.155 4.640 0.001 0.000 0.247 198 D C -1.476 174.980 176.300 0.261 0.000 1.027 198 D CA -0.299 53.806 54.000 0.175 0.000 0.861 198 D CB 2.304 43.162 40.800 0.096 0.000 1.202 198 D HN 0.035 nan 8.370 nan 0.000 0.453 199 F N 2.270 122.323 119.950 0.172 0.000 2.411 199 F HA 0.420 4.947 4.527 0.001 0.000 0.352 199 F C -1.009 174.930 175.800 0.233 0.000 1.123 199 F CA -0.838 57.274 58.000 0.188 0.000 1.044 199 F CB 0.962 40.074 39.000 0.186 0.000 1.135 199 F HN -0.010 nan 8.300 nan 0.000 0.461 200 V N 6.969 126.557 119.914 -0.543 0.000 2.357 200 V HA 0.162 4.283 4.120 0.001 0.000 0.284 200 V C -1.054 174.617 176.094 -0.704 0.000 1.018 200 V CA -0.793 61.239 62.300 -0.447 0.000 0.841 200 V CB 1.088 32.758 31.823 -0.256 0.000 0.991 200 V HN 0.832 nan 8.190 nan 0.000 0.437 201 W N 4.663 125.601 121.300 -0.603 0.000 2.391 201 W HA 0.659 5.319 4.660 0.001 0.000 0.311 201 W C -0.128 176.255 176.519 -0.226 0.000 1.087 201 W CA -0.026 57.065 57.345 -0.422 0.000 1.209 201 W CB 1.573 30.981 29.460 -0.087 0.000 1.273 201 W HN 0.537 nan 8.180 nan 0.000 0.482 202 T N 4.886 118.791 114.554 -1.083 0.000 2.824 202 T HA 0.652 5.002 4.350 0.001 0.000 0.282 202 T C -0.221 173.488 174.700 -1.651 0.000 0.993 202 T CA -0.549 60.923 62.100 -1.046 0.000 0.967 202 T CB 1.443 70.006 68.868 -0.508 0.000 0.960 202 T HN 0.593 nan 8.240 nan 0.000 0.441 203 G N 0.649 108.612 108.800 -1.395 0.000 2.482 203 G HA2 0.629 4.589 3.960 0.001 0.000 0.317 203 G HA3 0.629 4.589 3.960 0.001 0.000 0.317 203 G C 0.420 174.909 174.900 -0.684 0.000 1.241 203 G CA -0.546 43.918 45.100 -1.060 0.000 0.967 203 G HN 0.819 nan 8.290 nan 0.000 0.482 204 G N -0.194 108.276 108.800 -0.550 0.000 2.908 204 G HA2 0.181 4.141 3.960 0.001 0.000 0.188 204 G HA3 0.181 4.141 3.960 0.001 0.000 0.188 204 G C -0.090 174.873 174.900 0.104 0.000 1.903 204 G CA 0.058 44.989 45.100 -0.281 0.000 0.883 204 G HN 0.567 nan 8.290 nan 0.000 0.515 205 D N 1.435 122.051 120.400 0.360 0.000 2.359 205 D HA 0.272 4.913 4.640 0.001 0.000 0.250 205 D C -0.555 175.947 176.300 0.336 0.000 1.264 205 D CA 0.205 54.442 54.000 0.394 0.000 0.911 205 D CB 0.103 41.095 40.800 0.319 0.000 1.056 205 D HN -0.020 nan 8.370 nan 0.000 0.499 206 T N 5.751 120.453 114.554 0.247 0.000 2.788 206 T HA 0.312 4.663 4.350 0.001 0.000 0.296 206 T C -0.180 174.566 174.700 0.077 0.000 1.009 206 T CA -0.734 61.438 62.100 0.120 0.000 0.949 206 T CB 0.724 69.689 68.868 0.160 0.000 0.946 206 T HN 0.429 nan 8.240 nan 0.000 0.453 207 H N 1.797 120.870 119.070 0.005 0.000 2.980 207 H HA 0.610 5.167 4.556 0.001 0.000 0.367 207 H C -1.644 173.624 175.328 -0.100 0.000 1.206 207 H CA -1.335 54.662 56.048 -0.085 0.000 1.126 207 H CB 1.210 30.860 29.762 -0.188 0.000 1.838 207 H HN 0.342 nan 8.280 nan 0.000 0.552 208 L N 2.423 123.664 121.223 0.030 0.000 2.296 208 L HA 0.273 4.613 4.340 0.001 0.000 0.286 208 L C -0.636 176.197 176.870 -0.061 0.000 1.023 208 L CA -0.957 53.904 54.840 0.035 0.000 0.812 208 L CB 0.893 42.967 42.059 0.026 0.000 1.223 208 L HN 0.484 nan 8.230 nan 0.000 0.421 209 Y N 0.927 121.233 120.300 0.009 0.000 2.480 209 Y HA -0.092 4.458 4.550 0.000 0.000 0.338 209 Y C 1.771 177.563 175.900 -0.181 0.000 1.220 209 Y CA 0.537 58.525 58.100 -0.187 0.000 1.430 209 Y CB 1.082 39.241 38.460 -0.502 0.000 1.311 209 Y HN 0.724 nan 8.280 nan 0.000 0.575 210 S N 0.322 116.044 115.700 0.037 0.000 2.423 210 S HA -0.176 4.294 4.470 0.001 0.000 0.231 210 S C 0.978 175.579 174.600 0.003 0.000 1.014 210 S CA 1.025 59.232 58.200 0.011 0.000 0.965 210 S CB -0.397 62.813 63.200 0.018 0.000 0.785 210 S HN 0.805 nan 8.310 nan 0.000 0.495 211 N N 0.657 119.345 118.700 -0.021 0.000 2.346 211 N HA 0.050 4.790 4.740 0.001 0.000 0.225 211 N C 0.137 175.694 175.510 0.079 0.000 1.144 211 N CA -0.139 52.911 53.050 -0.001 0.000 0.837 211 N CB -1.058 37.424 38.487 -0.009 0.000 1.069 211 N HN 0.685 nan 8.380 nan 0.000 0.487 212 H N -0.947 118.080 119.070 -0.072 0.000 2.674 212 H HA 0.286 4.843 4.556 0.001 0.000 0.274 212 H C 0.960 176.130 175.328 -0.263 0.000 1.121 212 H CA -0.518 55.379 56.048 -0.253 0.000 1.132 212 H CB 0.672 30.284 29.762 -0.250 0.000 1.606 212 H HN 0.033 nan 8.280 nan 0.000 0.558 213 M N 0.569 120.150 119.600 -0.032 0.000 2.099 213 M HA -0.117 4.364 4.480 0.001 0.000 0.262 213 M C 1.268 177.533 176.300 -0.057 0.000 1.067 213 M CA 1.295 56.550 55.300 -0.074 0.000 1.124 213 M CB -0.466 32.136 32.600 0.004 0.000 1.353 213 M HN 0.276 nan 8.290 nan 0.000 0.410 214 D N 0.091 120.500 120.400 0.014 0.000 2.144 214 D HA -0.152 4.488 4.640 0.001 0.000 0.199 214 D C 2.103 178.406 176.300 0.005 0.000 0.984 214 D CA 1.104 55.142 54.000 0.064 0.000 0.834 214 D CB -0.215 40.606 40.800 0.035 0.000 0.955 214 D HN 0.376 nan 8.370 nan 0.000 0.465 215 Q N -0.322 119.403 119.800 -0.124 0.000 2.172 215 Q HA 0.002 4.343 4.340 0.001 0.000 0.200 215 Q C 2.141 178.100 176.000 -0.068 0.000 0.964 215 Q CA 1.037 56.736 55.803 -0.174 0.000 0.855 215 Q CB -0.205 28.183 28.738 -0.583 0.000 0.918 215 Q HN 0.147 nan 8.270 nan 0.000 0.444 216 T N -0.144 114.320 114.554 -0.150 0.000 2.737 216 T HA -0.124 4.226 4.350 0.001 0.000 0.265 216 T C 1.313 175.985 174.700 -0.047 0.000 1.038 216 T CA 1.163 63.234 62.100 -0.049 0.000 1.144 216 T CB -0.229 68.549 68.868 -0.151 0.000 0.866 216 T HN 0.350 nan 8.240 nan 0.000 0.434 217 H N 0.609 119.690 119.070 0.019 0.000 2.352 217 H HA -0.007 4.549 4.556 0.001 0.000 0.299 217 H C 2.283 177.622 175.328 0.019 0.000 1.097 217 H CA 1.101 57.157 56.048 0.014 0.000 1.311 217 H CB -0.683 29.080 29.762 0.003 0.000 1.377 217 H HN 0.179 nan 8.280 nan 0.000 0.504 218 L N 1.164 122.471 121.223 0.141 0.000 1.989 218 L HA -0.193 4.148 4.340 0.001 0.000 0.211 218 L C 2.608 179.518 176.870 0.067 0.000 1.071 218 L CA 1.857 56.751 54.840 0.089 0.000 0.749 218 L CB -0.777 41.328 42.059 0.076 0.000 0.890 218 L HN 0.173 nan 8.230 nan 0.000 0.431 219 Q N -0.859 119.000 119.800 0.098 0.000 2.124 219 Q HA -0.195 4.146 4.340 0.001 0.000 0.202 219 Q C 2.219 178.241 176.000 0.037 0.000 0.977 219 Q CA 1.800 57.651 55.803 0.080 0.000 0.850 219 Q CB -0.209 28.637 28.738 0.181 0.000 0.901 219 Q HN 0.616 nan 8.270 nan 0.000 0.429 220 L N 0.557 121.811 121.223 0.053 0.000 2.362 220 L HA -0.102 4.238 4.340 0.001 0.000 0.219 220 L C 2.274 179.159 176.870 0.026 0.000 1.134 220 L CA 0.982 55.843 54.840 0.036 0.000 0.807 220 L CB -0.245 41.842 42.059 0.047 0.000 0.927 220 L HN 0.301 nan 8.230 nan 0.000 0.447 221 S N -1.035 114.678 115.700 0.022 0.000 2.561 221 S HA 0.035 4.505 4.470 0.001 0.000 0.225 221 S C 0.917 175.497 174.600 -0.033 0.000 0.977 221 S CA -0.177 58.027 58.200 0.005 0.000 0.926 221 S CB -0.060 63.148 63.200 0.015 0.000 0.769 221 S HN 0.324 nan 8.310 nan 0.000 0.533 222 R N 0.826 121.273 120.500 -0.090 0.000 2.598 222 R HA 0.580 4.920 4.340 0.001 0.000 0.279 222 R C -0.877 175.355 176.300 -0.113 0.000 0.984 222 R CA -0.658 55.313 56.100 -0.216 0.000 0.999 222 R CB 0.792 30.749 30.300 -0.570 0.000 1.114 222 R HN 0.153 nan 8.270 nan 0.000 0.493 223 E N 2.368 122.557 120.200 -0.018 0.000 2.197 223 E HA 0.256 4.606 4.350 0.001 0.000 0.281 223 E C -2.381 174.319 176.600 0.166 0.000 0.995 223 E CA -2.232 54.218 56.400 0.083 0.000 0.808 223 E CB 1.087 30.849 29.700 0.103 0.000 1.093 223 E HN 0.174 nan 8.360 nan 0.000 0.394 224 P HA 0.049 nan 4.420 nan 0.000 0.267 224 P C -0.701 176.681 177.300 0.137 0.000 1.200 224 P CA 0.269 63.454 63.100 0.141 0.000 0.772 224 P CB 0.606 32.373 31.700 0.111 0.000 0.855 225 R N 2.712 123.289 120.500 0.129 0.000 2.797 225 R HA 0.526 4.867 4.340 0.001 0.000 0.251 225 R C -2.137 174.211 176.300 0.081 0.000 1.107 225 R CA -1.914 54.233 56.100 0.080 0.000 1.084 225 R CB -0.300 30.018 30.300 0.030 0.000 1.205 225 R HN 0.339 nan 8.270 nan 0.000 0.515 226 P HA 0.002 nan 4.420 nan 0.000 0.266 226 P C -0.569 176.789 177.300 0.097 0.000 1.195 226 P CA 0.160 63.304 63.100 0.072 0.000 0.768 226 P CB 0.405 32.139 31.700 0.055 0.000 0.838 227 L N 4.885 126.169 121.223 0.101 0.000 2.456 227 L HA 0.205 4.546 4.340 0.001 0.000 0.272 227 L C -1.431 175.512 176.870 0.122 0.000 1.189 227 L CA -1.603 53.307 54.840 0.117 0.000 0.846 227 L CB 0.006 42.128 42.059 0.106 0.000 1.111 227 L HN 0.328 nan 8.230 nan 0.000 0.475 228 P HA 0.160 nan 4.420 nan 0.000 0.275 228 P C -1.210 176.141 177.300 0.086 0.000 1.266 228 P CA -0.518 62.651 63.100 0.115 0.000 0.793 228 P CB 0.838 32.607 31.700 0.116 0.000 1.074 229 K N 0.509 120.924 120.400 0.026 0.000 2.164 229 K HA 0.449 4.769 4.320 0.001 0.000 0.258 229 K C -0.402 176.117 176.600 -0.135 0.000 0.951 229 K CA -0.983 55.300 56.287 -0.006 0.000 0.844 229 K CB 1.291 33.792 32.500 0.002 0.000 1.099 229 K HN 0.383 nan 8.250 nan 0.000 0.435 230 L N 3.898 124.983 121.223 -0.230 0.000 2.275 230 L HA 0.402 4.742 4.340 0.001 0.000 0.288 230 L C -0.857 175.867 176.870 -0.244 0.000 1.046 230 L CA -0.290 54.286 54.840 -0.440 0.000 0.805 230 L CB 0.534 42.072 42.059 -0.867 0.000 1.193 230 L HN 0.393 nan 8.230 nan 0.000 0.426 231 I N 6.692 127.149 120.570 -0.189 0.000 2.378 231 I HA 0.345 4.515 4.170 0.001 0.000 0.291 231 I C -0.109 175.947 176.117 -0.101 0.000 0.992 231 I CA -0.432 60.803 61.300 -0.107 0.000 1.154 231 I CB 1.501 39.449 38.000 -0.087 0.000 1.315 231 I HN 0.539 nan 8.210 nan 0.000 0.448 232 I N 6.172 126.703 120.570 -0.064 0.000 2.321 232 I HA 0.259 4.429 4.170 0.001 0.000 0.291 232 I C 1.205 177.260 176.117 -0.105 0.000 0.998 232 I CA -0.489 60.752 61.300 -0.097 0.000 1.227 232 I CB 1.252 39.250 38.000 -0.003 0.000 1.368 232 I HN 0.537 nan 8.210 nan 0.000 0.466 233 K N 4.803 125.108 120.400 -0.159 0.000 2.365 233 K HA 0.100 4.421 4.320 0.001 0.000 0.197 233 K C 0.696 177.229 176.600 -0.112 0.000 1.042 233 K CA 0.511 56.725 56.287 -0.122 0.000 0.987 233 K CB 0.348 32.769 32.500 -0.133 0.000 0.779 233 K HN 0.492 nan 8.250 nan 0.000 0.484 234 R N 0.864 121.283 120.500 -0.136 0.000 2.668 234 R HA 0.189 4.529 4.340 0.001 0.000 0.272 234 R C -1.662 174.548 176.300 -0.150 0.000 1.019 234 R CA -0.663 55.353 56.100 -0.139 0.000 0.894 234 R CB 1.559 31.755 30.300 -0.173 0.000 1.228 234 R HN -0.224 nan 8.270 nan 0.000 0.460 235 K N 4.589 124.908 120.400 -0.134 0.000 2.299 235 K HA 0.357 4.678 4.320 0.001 0.000 0.268 235 K C -2.255 174.210 176.600 -0.225 0.000 1.075 235 K CA -1.834 54.363 56.287 -0.149 0.000 0.936 235 K CB 1.118 33.570 32.500 -0.079 0.000 1.228 235 K HN 0.358 nan 8.250 nan 0.000 0.454 236 P HA 0.072 nan 4.420 nan 0.000 0.274 236 P C 0.072 177.231 177.300 -0.234 0.000 1.256 236 P CA -0.311 62.562 63.100 -0.378 0.000 0.795 236 P CB 0.675 31.972 31.700 -0.672 0.000 1.038 237 E N -0.607 119.504 120.200 -0.149 0.000 2.274 237 E HA -0.019 4.332 4.350 0.001 0.000 0.194 237 E C 0.481 177.045 176.600 -0.060 0.000 0.996 237 E CA 0.877 57.229 56.400 -0.079 0.000 0.840 237 E CB 0.115 29.790 29.700 -0.041 0.000 0.772 237 E HN 0.522 nan 8.360 nan 0.000 0.491 238 S N -1.017 114.636 115.700 -0.078 0.000 2.588 238 S HA 0.191 4.662 4.470 0.001 0.000 0.269 238 S C 0.297 174.854 174.600 -0.071 0.000 1.157 238 S CA -0.820 57.348 58.200 -0.052 0.000 0.824 238 S CB 1.070 64.296 63.200 0.043 0.000 1.126 238 S HN -0.012 nan 8.310 nan 0.000 0.464 239 I N 0.598 121.076 120.570 -0.153 0.000 2.657 239 I HA 0.075 4.245 4.170 0.001 0.000 0.261 239 I C 0.620 176.678 176.117 -0.099 0.000 1.212 239 I CA 1.375 62.615 61.300 -0.099 0.000 1.453 239 I CB -0.369 37.394 38.000 -0.396 0.000 1.092 239 I HN 0.660 nan 8.210 nan 0.000 0.452 240 F N -0.449 119.619 119.950 0.197 0.000 2.732 240 F HA 0.174 4.701 4.527 0.001 0.000 0.303 240 F C 1.292 177.179 175.800 0.145 0.000 1.110 240 F CA -0.023 58.078 58.000 0.170 0.000 1.355 240 F CB -0.295 38.771 39.000 0.111 0.000 1.081 240 F HN 0.058 nan 8.300 nan 0.000 0.565 241 D N -1.273 119.252 120.400 0.209 0.000 2.538 241 D HA 0.049 4.689 4.640 0.001 0.000 0.231 241 D C -0.169 176.126 176.300 -0.010 0.000 1.229 241 D CA 0.081 54.131 54.000 0.084 0.000 0.828 241 D CB 0.175 40.973 40.800 -0.003 0.000 1.035 241 D HN 0.129 nan 8.370 nan 0.000 0.495 242 Y N 1.041 121.390 120.300 0.083 0.000 2.314 242 Y HA 0.310 4.860 4.550 0.001 0.000 0.334 242 Y C 1.249 177.214 175.900 0.109 0.000 1.266 242 Y CA 0.041 58.172 58.100 0.051 0.000 1.391 242 Y CB 0.946 39.481 38.460 0.125 0.000 1.306 242 Y HN -0.400 nan 8.280 nan 0.000 0.558 243 R N 1.153 121.777 120.500 0.207 0.000 2.795 243 R HA 0.204 4.544 4.340 0.001 0.000 0.275 243 R C 0.298 176.749 176.300 0.251 0.000 0.981 243 R CA -0.867 55.368 56.100 0.224 0.000 0.917 243 R CB 1.118 31.495 30.300 0.128 0.000 1.202 243 R HN 0.710 nan 8.270 nan 0.000 0.469 244 F N 1.895 121.942 119.950 0.162 0.000 2.147 244 F HA -0.212 4.315 4.527 0.001 0.000 0.301 244 F C 1.109 176.976 175.800 0.113 0.000 1.084 244 F CA 1.938 60.006 58.000 0.113 0.000 1.268 244 F CB 0.337 39.337 39.000 -0.000 0.000 1.009 244 F HN 0.577 nan 8.300 nan 0.000 0.486 245 E N -0.076 120.175 120.200 0.086 0.000 2.445 245 E HA -0.033 4.318 4.350 0.001 0.000 0.189 245 E C 1.125 177.626 176.600 -0.164 0.000 1.069 245 E CA 0.300 56.672 56.400 -0.046 0.000 0.871 245 E CB -0.337 29.407 29.700 0.074 0.000 0.991 245 E HN 0.409 nan 8.360 nan 0.000 0.481 246 D N -0.416 119.803 120.400 -0.302 0.000 2.333 246 D HA -0.004 4.636 4.640 0.001 0.000 0.208 246 D C -0.283 175.630 176.300 -0.646 0.000 0.984 246 D CA 0.437 54.141 54.000 -0.493 0.000 0.873 246 D CB 0.238 40.664 40.800 -0.624 0.000 0.935 246 D HN 0.137 nan 8.370 nan 0.000 0.521 247 F N 1.292 121.096 119.950 -0.243 0.000 2.420 247 F HA 0.339 4.866 4.527 0.001 0.000 0.342 247 F C 0.806 176.401 175.800 -0.341 0.000 1.113 247 F CA -0.650 57.159 58.000 -0.317 0.000 1.059 247 F CB 1.381 40.127 39.000 -0.424 0.000 1.128 247 F HN -0.410 nan 8.300 nan 0.000 0.475 248 E N 3.382 123.502 120.200 -0.134 0.000 2.199 248 E HA 0.431 4.782 4.350 0.001 0.000 0.265 248 E C -1.143 175.334 176.600 -0.206 0.000 0.882 248 E CA -0.652 55.652 56.400 -0.160 0.000 0.759 248 E CB 2.793 32.420 29.700 -0.123 0.000 1.148 248 E HN 0.405 nan 8.360 nan 0.000 0.412 249 I N 2.345 122.788 120.570 -0.212 0.000 2.328 249 I HA 0.122 4.293 4.170 0.001 0.000 0.287 249 I C 0.402 176.460 176.117 -0.099 0.000 1.012 249 I CA -0.241 60.921 61.300 -0.231 0.000 1.195 249 I CB 1.117 38.928 38.000 -0.314 0.000 1.350 249 I HN 0.323 nan 8.210 nan 0.000 0.464 250 E N 5.854 126.010 120.200 -0.073 0.000 2.175 250 E HA 0.543 4.893 4.350 0.001 0.000 0.278 250 E C 0.696 177.310 176.600 0.024 0.000 0.969 250 E CA -0.404 55.984 56.400 -0.020 0.000 0.796 250 E CB 1.045 30.728 29.700 -0.029 0.000 1.104 250 E HN 0.830 nan 8.360 nan 0.000 0.395 251 G N 3.686 112.513 108.800 0.045 0.000 2.182 251 G HA2 -0.308 3.652 3.960 0.001 0.000 0.248 251 G HA3 -0.308 3.652 3.960 0.001 0.000 0.248 251 G C -0.797 174.175 174.900 0.120 0.000 1.042 251 G CA 0.324 45.459 45.100 0.058 0.000 0.775 251 G HN 0.546 nan 8.290 nan 0.000 0.501 252 Y N 1.241 121.528 120.300 -0.022 0.000 2.425 252 Y HA 0.553 5.104 4.550 0.001 0.000 0.347 252 Y C -0.151 175.738 175.900 -0.019 0.000 0.976 252 Y CA -1.604 56.487 58.100 -0.016 0.000 1.190 252 Y CB 1.423 39.870 38.460 -0.023 0.000 1.136 252 Y HN 0.138 nan 8.280 nan 0.000 0.517 253 D N 8.910 129.127 120.400 -0.306 0.000 2.552 253 D HA 0.302 4.942 4.640 0.001 0.000 0.285 253 D C -3.010 173.051 176.300 -0.398 0.000 1.206 253 D CA -1.858 51.950 54.000 -0.321 0.000 0.826 253 D CB 0.920 41.627 40.800 -0.155 0.000 1.179 253 D HN 0.264 nan 8.370 nan 0.000 0.508 254 P HA 0.192 nan 4.420 nan 0.000 0.278 254 P C 0.079 177.235 177.300 -0.241 0.000 1.266 254 P CA -0.370 62.491 63.100 -0.398 0.000 0.807 254 P CB 1.031 32.425 31.700 -0.509 0.000 1.094 255 H N -0.089 118.922 119.070 -0.098 0.000 2.745 255 H HA 0.148 4.705 4.556 0.001 0.000 0.373 255 H C -1.732 173.573 175.328 -0.040 0.000 1.226 255 H CA -0.713 55.306 56.048 -0.047 0.000 1.435 255 H CB -0.511 29.246 29.762 -0.008 0.000 1.461 255 H HN 0.306 nan 8.280 nan 0.000 0.616 256 P HA -0.007 nan 4.420 nan 0.000 0.269 256 P C 0.274 177.622 177.300 0.079 0.000 1.217 256 P CA -0.148 62.993 63.100 0.068 0.000 0.783 256 P CB 0.286 32.023 31.700 0.062 0.000 0.898 257 G N 0.916 109.753 108.800 0.062 0.000 2.527 257 G HA2 0.453 4.414 3.960 0.001 0.000 0.248 257 G HA3 0.453 4.414 3.960 0.001 0.000 0.248 257 G C -0.629 174.321 174.900 0.084 0.000 1.231 257 G CA -0.480 44.663 45.100 0.071 0.000 0.838 257 G HN 0.394 nan 8.290 nan 0.000 0.570 258 I N 0.852 121.492 120.570 0.117 0.000 2.418 258 I HA 0.257 4.428 4.170 0.001 0.000 0.287 258 I C -0.027 176.194 176.117 0.173 0.000 1.008 258 I CA -0.701 60.696 61.300 0.161 0.000 1.104 258 I CB 2.154 40.315 38.000 0.269 0.000 1.264 258 I HN 0.317 nan 8.210 nan 0.000 0.438 259 K N 4.629 125.088 120.400 0.098 0.000 2.185 259 K HA 0.802 5.122 4.320 0.001 0.000 0.271 259 K C -0.446 176.179 176.600 0.041 0.000 1.013 259 K CA -0.317 56.011 56.287 0.069 0.000 0.943 259 K CB 1.464 33.982 32.500 0.030 0.000 0.998 259 K HN 0.718 nan 8.250 nan 0.000 0.468 260 A N 2.676 125.512 122.820 0.027 0.000 2.589 260 A HA 0.508 4.828 4.320 0.001 0.000 0.296 260 A C -2.728 174.871 177.584 0.024 0.000 1.062 260 A CA -1.369 50.633 52.037 -0.058 0.000 0.686 260 A CB 0.926 19.708 19.000 -0.364 0.000 1.282 260 A HN 0.564 nan 8.150 nan 0.000 0.404 261 P HA 0.361 nan 4.420 nan 0.000 0.279 261 P C -0.412 176.981 177.300 0.156 0.000 1.239 261 P CA -0.122 63.030 63.100 0.086 0.000 0.789 261 P CB 1.396 33.125 31.700 0.049 0.000 0.933 262 V N 2.631 122.591 119.914 0.076 0.000 2.546 262 V HA 0.481 4.602 4.120 0.001 0.000 0.284 262 V C 0.101 176.186 176.094 -0.015 0.000 1.050 262 V CA -0.560 61.786 62.300 0.077 0.000 0.981 262 V CB 0.784 32.684 31.823 0.129 0.000 0.990 262 V HN 0.798 nan 8.190 nan 0.000 0.474 263 A N 7.876 130.606 122.820 -0.149 0.000 2.309 263 A HA 0.635 4.956 4.320 0.001 0.000 0.290 263 A C -0.095 177.528 177.584 0.065 0.000 1.206 263 A CA -0.407 51.490 52.037 -0.233 0.000 0.850 263 A CB -0.032 18.494 19.000 -0.790 0.000 1.118 263 A HN 0.816 nan 8.150 nan 0.000 0.523 264 I N 0.000 120.624 120.570 0.089 0.000 2.984 264 I HA 0.000 4.170 4.170 0.001 0.000 0.288 264 I CA 0.000 61.431 61.300 0.218 0.000 1.566 264 I CB 0.000 37.946 38.000 -0.090 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494