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 2ftq_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 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 0.000 176.653 176.600 0.089 0.000 0.988 2 K CA 0.000 56.340 56.287 0.089 0.000 0.838 2 K CB 0.000 32.536 32.500 0.060 0.000 1.064 3 Q N 0.068 119.930 119.800 0.105 0.000 2.135 3 Q HA -0.127 4.214 4.340 0.001 0.000 0.204 3 Q C 1.640 177.705 176.000 0.108 0.000 0.981 3 Q CA 2.161 58.003 55.803 0.065 0.000 0.856 3 Q CB -0.360 28.344 28.738 -0.058 0.000 0.902 3 Q HN 0.446 nan 8.270 nan 0.000 0.425 4 Y N 0.567 120.896 120.300 0.048 0.000 2.163 4 Y HA -0.111 4.440 4.550 0.001 0.000 0.288 4 Y C 1.613 177.475 175.900 -0.064 0.000 1.136 4 Y CA 1.244 59.326 58.100 -0.031 0.000 1.147 4 Y CB -0.045 38.381 38.460 -0.056 0.000 0.987 4 Y HN 0.021 nan 8.280 nan 0.000 0.509 5 L N -0.027 121.201 121.223 0.009 0.000 2.083 5 L HA -0.194 4.147 4.340 0.001 0.000 0.209 5 L C 2.301 179.107 176.870 -0.107 0.000 1.083 5 L CA 1.628 56.428 54.840 -0.067 0.000 0.752 5 L CB -0.564 41.514 42.059 0.032 0.000 0.899 5 L HN 0.302 nan 8.230 nan 0.000 0.433 6 E N 0.040 120.204 120.200 -0.061 0.000 2.077 6 E HA -0.252 4.099 4.350 0.001 0.000 0.193 6 E C 2.089 178.627 176.600 -0.103 0.000 0.989 6 E CA 1.019 57.391 56.400 -0.047 0.000 0.800 6 E CB -0.127 29.574 29.700 0.003 0.000 0.746 6 E HN 0.232 nan 8.360 nan 0.000 0.452 7 L N 0.909 122.020 121.223 -0.187 0.000 1.989 7 L HA -0.213 4.128 4.340 0.001 0.000 0.211 7 L C 2.177 178.837 176.870 -0.349 0.000 1.071 7 L CA 1.813 56.430 54.840 -0.372 0.000 0.749 7 L CB -0.485 41.270 42.059 -0.507 0.000 0.890 7 L HN 0.160 nan 8.230 nan 0.000 0.431 8 M N -1.225 118.136 119.600 -0.398 0.000 2.073 8 M HA -0.296 4.185 4.480 0.001 0.000 0.258 8 M C 2.373 178.564 176.300 -0.181 0.000 1.070 8 M CA 2.255 57.368 55.300 -0.312 0.000 1.103 8 M CB -0.512 31.900 32.600 -0.314 0.000 1.321 8 M HN 0.358 nan 8.290 nan 0.000 0.405 9 Q N 0.705 120.423 119.800 -0.137 0.000 2.124 9 Q HA -0.165 4.175 4.340 0.001 0.000 0.202 9 Q C 1.834 177.797 176.000 -0.061 0.000 0.977 9 Q CA 1.790 57.549 55.803 -0.074 0.000 0.850 9 Q CB -0.204 28.508 28.738 -0.043 0.000 0.901 9 Q HN 0.366 nan 8.270 nan 0.000 0.429 10 K N -0.923 119.432 120.400 -0.076 0.000 2.026 10 K HA -0.121 4.200 4.320 0.001 0.000 0.208 10 K C 1.826 178.394 176.600 -0.055 0.000 1.048 10 K CA 1.524 57.782 56.287 -0.050 0.000 0.929 10 K CB -0.073 32.403 32.500 -0.040 0.000 0.713 10 K HN 0.151 nan 8.250 nan 0.000 0.439 11 V N 1.915 121.772 119.914 -0.095 0.000 2.343 11 V HA -0.268 3.853 4.120 0.001 0.000 0.247 11 V C 2.402 178.468 176.094 -0.046 0.000 1.051 11 V CA 1.573 63.831 62.300 -0.070 0.000 1.036 11 V CB -0.390 31.376 31.823 -0.094 0.000 0.654 11 V HN 0.357 nan 8.190 nan 0.000 0.451 12 L N -0.142 121.047 121.223 -0.057 0.000 2.012 12 L HA -0.220 4.120 4.340 0.001 0.000 0.210 12 L C 2.389 179.255 176.870 -0.007 0.000 1.073 12 L CA 1.906 56.725 54.840 -0.036 0.000 0.748 12 L CB -0.616 41.416 42.059 -0.045 0.000 0.891 12 L HN 0.389 nan 8.230 nan 0.000 0.431 13 D N -0.678 119.718 120.400 -0.006 0.000 2.162 13 D HA -0.118 4.523 4.640 0.001 0.000 0.203 13 D C 1.765 178.069 176.300 0.007 0.000 0.967 13 D CA 1.137 55.140 54.000 0.006 0.000 0.840 13 D CB 0.184 40.987 40.800 0.005 0.000 0.972 13 D HN 0.420 nan 8.370 nan 0.000 0.482 14 E N -0.299 119.904 120.200 0.005 0.000 2.541 14 E HA 0.214 4.565 4.350 0.001 0.000 0.219 14 E C 0.955 177.564 176.600 0.015 0.000 0.922 14 E CA -0.211 56.196 56.400 0.012 0.000 1.095 14 E CB 1.060 30.771 29.700 0.018 0.000 1.112 14 E HN 0.005 nan 8.360 nan 0.000 0.516 15 G N 1.586 110.391 108.800 0.007 0.000 2.414 15 G HA2 0.097 4.058 3.960 0.001 0.000 0.236 15 G HA3 0.097 4.058 3.960 0.001 0.000 0.236 15 G C 0.019 174.924 174.900 0.009 0.000 1.293 15 G CA 0.081 45.187 45.100 0.011 0.000 0.869 15 G HN -0.091 nan 8.290 nan 0.000 0.556 16 T N 1.905 116.466 114.554 0.012 0.000 2.907 16 T HA 0.299 4.649 4.350 0.001 0.000 0.284 16 T C 0.381 175.075 174.700 -0.010 0.000 1.004 16 T CA -0.389 61.712 62.100 0.003 0.000 1.063 16 T CB 1.523 70.394 68.868 0.005 0.000 0.992 16 T HN 0.561 nan 8.240 nan 0.000 0.483 17 Q N 1.812 121.604 119.800 -0.014 0.000 2.247 17 Q HA 0.174 4.515 4.340 0.001 0.000 0.288 17 Q C -0.287 175.692 176.000 -0.035 0.000 1.079 17 Q CA 0.838 56.626 55.803 -0.025 0.000 0.932 17 Q CB 0.263 28.991 28.738 -0.017 0.000 1.133 17 Q HN 0.392 nan 8.270 nan 0.000 0.377 18 K N 3.055 123.421 120.400 -0.058 0.000 2.581 18 K HA 0.288 4.608 4.320 0.001 0.000 0.249 18 K C -1.298 175.240 176.600 -0.104 0.000 0.966 18 K CA -0.713 55.531 56.287 -0.072 0.000 0.811 18 K CB 0.969 33.426 32.500 -0.071 0.000 1.223 18 K HN 0.522 nan 8.250 nan 0.000 0.438 19 N N 2.455 121.112 118.700 -0.072 0.000 2.513 19 N HA 0.065 4.805 4.740 0.001 0.000 0.274 19 N C -0.510 174.957 175.510 -0.071 0.000 1.189 19 N CA -0.112 52.902 53.050 -0.060 0.000 0.975 19 N CB 1.093 39.567 38.487 -0.021 0.000 1.157 19 N HN 0.721 nan 8.380 nan 0.000 0.465 20 D N -0.346 120.029 120.400 -0.042 0.000 2.478 20 D HA 0.109 4.750 4.640 0.001 0.000 0.274 20 D C 0.957 177.286 176.300 0.047 0.000 1.234 20 D CA -0.350 53.651 54.000 0.001 0.000 1.069 20 D CB 0.649 41.495 40.800 0.076 0.000 1.113 20 D HN 0.370 nan 8.370 nan 0.000 0.571 21 R N -1.366 119.183 120.500 0.081 0.000 2.120 21 R HA -0.107 4.234 4.340 0.001 0.000 0.234 21 R C 1.945 178.293 176.300 0.079 0.000 1.123 21 R CA 2.022 58.173 56.100 0.085 0.000 0.975 21 R CB -0.585 29.786 30.300 0.118 0.000 0.866 21 R HN 0.688 nan 8.270 nan 0.000 0.446 22 T N -3.806 110.801 114.554 0.088 0.000 3.088 22 T HA 0.169 4.519 4.350 0.001 0.000 0.259 22 T C 1.296 176.028 174.700 0.053 0.000 1.122 22 T CA 0.653 62.795 62.100 0.069 0.000 1.095 22 T CB 0.396 69.305 68.868 0.067 0.000 0.930 22 T HN 0.420 nan 8.240 nan 0.000 0.508 23 G N 0.676 109.508 108.800 0.053 0.000 2.159 23 G HA2 -0.205 3.756 3.960 0.001 0.000 0.227 23 G HA3 -0.205 3.756 3.960 0.001 0.000 0.227 23 G C 0.119 175.046 174.900 0.044 0.000 0.986 23 G CA 0.007 45.130 45.100 0.037 0.000 0.651 23 G HN 0.722 nan 8.290 nan 0.000 0.523 24 T N 1.576 116.177 114.554 0.078 0.000 2.814 24 T HA 0.525 4.876 4.350 0.001 0.000 0.297 24 T C 1.077 175.828 174.700 0.084 0.000 0.956 24 T CA 0.432 62.599 62.100 0.112 0.000 1.123 24 T CB 1.579 70.565 68.868 0.198 0.000 0.902 24 T HN 1.023 nan 8.240 nan 0.000 0.528 25 G N 2.300 111.127 108.800 0.045 0.000 2.503 25 G HA2 0.518 4.478 3.960 0.001 0.000 0.257 25 G HA3 0.518 4.478 3.960 0.001 0.000 0.257 25 G C 0.095 174.933 174.900 -0.103 0.000 1.214 25 G CA -0.466 44.619 45.100 -0.025 0.000 0.839 25 G HN 0.871 nan 8.290 nan 0.000 0.559 26 T N -1.296 113.148 114.554 -0.183 0.000 2.864 26 T HA 0.622 4.972 4.350 0.001 0.000 0.299 26 T C -0.563 174.060 174.700 -0.129 0.000 1.166 26 T CA -0.919 61.023 62.100 -0.264 0.000 1.007 26 T CB 1.374 69.938 68.868 -0.507 0.000 1.219 26 T HN 0.342 nan 8.240 nan 0.000 0.506 27 L N 2.604 123.773 121.223 -0.089 0.000 2.289 27 L HA 0.707 5.047 4.340 0.001 0.000 0.285 27 L C 0.304 177.169 176.870 -0.008 0.000 1.049 27 L CA -0.620 54.197 54.840 -0.040 0.000 0.804 27 L CB 1.654 43.698 42.059 -0.026 0.000 1.195 27 L HN 1.034 nan 8.230 nan 0.000 0.428 28 S N 4.263 119.970 115.700 0.012 0.000 2.546 28 S HA 0.804 5.275 4.470 0.001 0.000 0.274 28 S C -0.747 173.898 174.600 0.074 0.000 1.121 28 S CA -0.828 57.411 58.200 0.066 0.000 0.887 28 S CB 2.113 65.365 63.200 0.086 0.000 1.094 28 S HN 0.567 nan 8.310 nan 0.000 0.474 29 I N -0.603 120.030 120.570 0.104 0.000 2.957 29 I HA 0.825 4.996 4.170 0.001 0.000 0.310 29 I C -1.553 174.695 176.117 0.218 0.000 1.063 29 I CA -1.404 59.972 61.300 0.127 0.000 1.033 29 I CB 2.035 40.083 38.000 0.081 0.000 1.230 29 I HN 0.735 nan 8.210 nan 0.000 0.447 30 F N 2.865 122.840 119.950 0.043 0.000 2.499 30 F HA 0.726 5.253 4.527 0.001 0.000 0.333 30 F C 0.229 176.049 175.800 0.032 0.000 1.138 30 F CA 0.106 58.129 58.000 0.037 0.000 0.945 30 F CB 1.402 40.419 39.000 0.027 0.000 1.181 30 F HN 1.000 nan 8.300 nan 0.000 0.435 31 G N 4.035 112.503 108.800 -0.555 0.000 3.436 31 G HA2 0.034 3.995 3.960 0.001 0.000 0.685 31 G HA3 0.034 3.995 3.960 0.001 0.000 0.685 31 G C -1.795 173.027 174.900 -0.131 0.000 1.039 31 G CA -0.389 44.437 45.100 -0.457 0.000 0.879 31 G HN 1.242 nan 8.290 nan 0.000 0.478 32 H N 0.667 119.599 119.070 -0.231 0.000 3.042 32 H HA 0.792 5.348 4.556 0.001 0.000 0.346 32 H C -0.677 174.584 175.328 -0.112 0.000 1.294 32 H CA -0.325 55.675 56.048 -0.079 0.000 1.141 32 H CB 2.084 31.896 29.762 0.084 0.000 1.872 32 H HN 0.781 nan 8.280 nan 0.000 0.541 33 Q N 3.262 122.828 119.800 -0.391 0.000 2.340 33 Q HA 0.568 4.908 4.340 0.001 0.000 0.276 33 Q C -1.763 174.158 176.000 -0.132 0.000 1.048 33 Q CA -0.863 54.832 55.803 -0.180 0.000 0.832 33 Q CB 2.053 30.642 28.738 -0.249 0.000 1.373 33 Q HN 0.683 nan 8.270 nan 0.000 0.409 34 M N 2.094 121.706 119.600 0.021 0.000 2.550 34 M HA 0.583 5.064 4.480 0.001 0.000 0.292 34 M C -1.110 174.992 176.300 -0.330 0.000 1.221 34 M CA -0.784 54.424 55.300 -0.152 0.000 0.873 34 M CB 2.963 35.517 32.600 -0.077 0.000 1.727 34 M HN 0.537 nan 8.290 nan 0.000 0.459 35 R N 1.474 121.650 120.500 -0.539 0.000 2.575 35 R HA 0.683 5.024 4.340 0.001 0.000 0.293 35 R C -2.215 173.704 176.300 -0.634 0.000 0.983 35 R CA -0.356 55.486 56.100 -0.430 0.000 0.887 35 R CB 1.405 31.560 30.300 -0.241 0.000 1.184 35 R HN 0.613 nan 8.270 nan 0.000 0.445 36 F N 3.045 123.013 119.950 0.029 0.000 2.445 36 F HA 0.295 4.823 4.527 0.001 0.000 0.348 36 F C 0.378 176.225 175.800 0.078 0.000 1.125 36 F CA -1.020 57.019 58.000 0.066 0.000 0.983 36 F CB 1.437 40.502 39.000 0.108 0.000 1.198 36 F HN 0.398 nan 8.300 nan 0.000 0.436 37 N N 4.213 123.014 118.700 0.168 0.000 2.416 37 N HA 0.087 4.827 4.740 0.001 0.000 0.265 37 N C 0.795 176.407 175.510 0.171 0.000 1.195 37 N CA 0.260 53.393 53.050 0.139 0.000 0.943 37 N CB 0.688 39.227 38.487 0.087 0.000 1.115 37 N HN 0.755 nan 8.380 nan 0.000 0.481 38 L N 2.671 123.997 121.223 0.172 0.000 2.362 38 L HA -0.106 4.235 4.340 0.001 0.000 0.219 38 L C 1.916 178.893 176.870 0.178 0.000 1.134 38 L CA 0.770 55.722 54.840 0.186 0.000 0.807 38 L CB -0.138 42.010 42.059 0.148 0.000 0.927 38 L HN 0.591 nan 8.230 nan 0.000 0.447 39 Q N -0.226 119.651 119.800 0.128 0.000 2.297 39 Q HA -0.153 4.188 4.340 0.001 0.000 0.204 39 Q C 1.308 177.378 176.000 0.116 0.000 0.962 39 Q CA 0.805 56.677 55.803 0.116 0.000 0.879 39 Q CB 0.078 28.866 28.738 0.084 0.000 0.947 39 Q HN 0.458 nan 8.270 nan 0.000 0.462 40 D N -0.033 120.438 120.400 0.118 0.000 2.263 40 D HA 0.009 4.649 4.640 0.001 0.000 0.208 40 D C 0.765 177.138 176.300 0.121 0.000 0.971 40 D CA 1.206 55.271 54.000 0.109 0.000 0.867 40 D CB 0.218 41.083 40.800 0.108 0.000 0.929 40 D HN 0.325 nan 8.370 nan 0.000 0.492 41 G N -0.675 108.215 108.800 0.150 0.000 2.339 41 G HA2 0.019 3.980 3.960 0.001 0.000 0.381 41 G HA3 0.019 3.980 3.960 0.001 0.000 0.381 41 G C -1.527 173.482 174.900 0.181 0.000 1.400 41 G CA -1.067 44.130 45.100 0.162 0.000 1.002 41 G HN 0.053 nan 8.290 nan 0.000 0.633 42 F N 3.144 123.111 119.950 0.027 0.000 2.445 42 F HA 0.559 5.086 4.527 0.001 0.000 0.359 42 F C -1.250 174.505 175.800 -0.074 0.000 1.101 42 F CA -1.970 56.009 58.000 -0.035 0.000 1.177 42 F CB 1.605 40.522 39.000 -0.138 0.000 1.110 42 F HN 0.195 nan 8.300 nan 0.000 0.522 43 P HA 0.028 nan 4.420 nan 0.000 0.226 43 P C -0.778 176.157 177.300 -0.608 0.000 1.783 43 P CA 0.041 62.791 63.100 -0.583 0.000 0.980 43 P CB 0.052 31.278 31.700 -0.790 0.000 1.967 44 L N 2.402 123.421 121.223 -0.339 0.000 2.257 44 L HA 0.196 4.537 4.340 0.001 0.000 0.290 44 L C 0.061 176.845 176.870 -0.143 0.000 1.044 44 L CA -0.652 54.041 54.840 -0.246 0.000 0.810 44 L CB 1.216 43.147 42.059 -0.214 0.000 1.193 44 L HN -0.147 nan 8.230 nan 0.000 0.425 45 V N 4.679 124.439 119.914 -0.256 0.000 2.726 45 V HA -0.089 4.032 4.120 0.001 0.000 0.304 45 V C 1.566 177.679 176.094 0.032 0.000 1.115 45 V CA 1.407 63.563 62.300 -0.239 0.000 1.264 45 V CB 0.398 31.887 31.823 -0.556 0.000 0.867 45 V HN 1.021 nan 8.190 nan 0.000 0.498 46 T N -0.635 113.954 114.554 0.058 0.000 2.990 46 T HA -0.052 4.299 4.350 0.001 0.000 0.250 46 T C 1.453 176.208 174.700 0.091 0.000 1.041 46 T CA 0.518 62.684 62.100 0.110 0.000 1.010 46 T CB -0.046 68.892 68.868 0.117 0.000 1.003 46 T HN 0.776 nan 8.240 nan 0.000 0.499 47 T N 0.398 114.960 114.554 0.015 0.000 3.160 47 T HA 0.196 4.546 4.350 0.001 0.000 0.257 47 T C 0.474 175.133 174.700 -0.069 0.000 1.147 47 T CA -0.101 61.947 62.100 -0.088 0.000 1.064 47 T CB -0.519 68.268 68.868 -0.134 0.000 0.949 47 T HN 0.798 nan 8.240 nan 0.000 0.526 48 K N 0.042 120.406 120.400 -0.058 0.000 2.532 48 K HA 0.479 4.800 4.320 0.001 0.000 0.265 48 K C -1.095 175.470 176.600 -0.057 0.000 0.948 48 K CA -1.236 55.023 56.287 -0.047 0.000 0.842 48 K CB 1.802 34.248 32.500 -0.090 0.000 1.392 48 K HN -0.051 nan 8.250 nan 0.000 0.436 49 R N 1.671 122.133 120.500 -0.063 0.000 2.421 49 R HA 0.161 4.502 4.340 0.001 0.000 0.305 49 R C -1.238 174.988 176.300 -0.124 0.000 1.039 49 R CA -0.150 55.901 56.100 -0.082 0.000 1.003 49 R CB 0.131 30.351 30.300 -0.133 0.000 0.959 49 R HN 0.665 nan 8.270 nan 0.000 0.427 50 C N 4.888 124.200 119.300 0.020 0.000 2.293 50 C HA 0.325 4.785 4.460 0.001 0.000 0.323 50 C C -0.528 174.481 174.990 0.031 0.000 1.240 50 C CA -0.860 58.154 59.018 -0.006 0.000 1.497 50 C CB 0.150 27.855 27.740 -0.058 0.000 2.171 50 C HN 0.864 nan 8.230 nan 0.000 0.465 51 H N 1.879 121.112 119.070 0.271 0.000 2.722 51 H HA 0.199 4.756 4.556 0.001 0.000 0.328 51 H C 0.545 175.908 175.328 0.058 0.000 1.067 51 H CA -0.384 55.749 56.048 0.141 0.000 1.447 51 H CB 0.749 30.570 29.762 0.099 0.000 1.469 51 H HN 0.421 nan 8.280 nan 0.000 0.544 52 L N 2.557 123.844 121.223 0.107 0.000 2.693 52 L HA 0.147 4.487 4.340 0.001 0.000 0.235 52 L C 2.321 179.188 176.870 -0.005 0.000 1.127 52 L CA 0.672 55.501 54.840 -0.017 0.000 0.914 52 L CB -0.604 41.401 42.059 -0.090 0.000 1.193 52 L HN 0.616 nan 8.230 nan 0.000 0.502 53 R N -0.321 120.238 120.500 0.098 0.000 2.136 53 R HA -0.224 4.116 4.340 0.001 0.000 0.242 53 R C 2.134 178.554 176.300 0.201 0.000 1.131 53 R CA 2.255 58.499 56.100 0.240 0.000 0.937 53 R CB -0.107 30.296 30.300 0.172 0.000 0.863 53 R HN 0.265 nan 8.270 nan 0.000 0.435 54 S N 0.192 115.914 115.700 0.037 0.000 2.382 54 S HA -0.126 4.345 4.470 0.001 0.000 0.228 54 S C 1.825 176.395 174.600 -0.050 0.000 1.027 54 S CA 1.106 59.293 58.200 -0.021 0.000 0.991 54 S CB -0.178 62.933 63.200 -0.148 0.000 0.823 54 S HN 0.189 nan 8.310 nan 0.000 0.469 55 I N 1.775 122.265 120.570 -0.134 0.000 2.179 55 I HA -0.119 4.051 4.170 0.001 0.000 0.242 55 I C 2.016 178.058 176.117 -0.125 0.000 1.088 55 I CA 0.892 62.106 61.300 -0.144 0.000 1.357 55 I CB -0.760 37.149 38.000 -0.151 0.000 1.051 55 I HN 0.254 nan 8.210 nan 0.000 0.409 56 I N -0.586 119.908 120.570 -0.126 0.000 2.142 56 I HA -0.343 3.827 4.170 0.001 0.000 0.240 56 I C 2.640 178.753 176.117 -0.007 0.000 1.078 56 I CA 1.367 62.543 61.300 -0.207 0.000 1.343 56 I CB -0.695 37.110 38.000 -0.324 0.000 1.046 56 I HN 0.307 nan 8.210 nan 0.000 0.405 57 H N 0.403 119.588 119.070 0.192 0.000 2.319 57 H HA -0.229 4.328 4.556 0.001 0.000 0.297 57 H C 2.146 177.583 175.328 0.182 0.000 1.097 57 H CA 1.909 58.106 56.048 0.249 0.000 1.285 57 H CB -0.321 29.491 29.762 0.082 0.000 1.368 57 H HN 0.458 nan 8.280 nan 0.000 0.495 58 E N 0.359 120.620 120.200 0.101 0.000 2.077 58 E HA -0.156 4.195 4.350 0.001 0.000 0.193 58 E C 2.274 178.663 176.600 -0.351 0.000 0.989 58 E CA 0.751 57.083 56.400 -0.114 0.000 0.800 58 E CB -0.031 29.539 29.700 -0.217 0.000 0.746 58 E HN 0.147 nan 8.360 nan 0.000 0.452 59 L N 1.064 122.151 121.223 -0.226 0.000 2.017 59 L HA -0.161 4.180 4.340 0.001 0.000 0.208 59 L C 2.218 179.135 176.870 0.080 0.000 1.073 59 L CA 1.545 56.327 54.840 -0.096 0.000 0.745 59 L CB -0.535 41.460 42.059 -0.107 0.000 0.894 59 L HN 0.229 nan 8.230 nan 0.000 0.432 60 L N -2.085 119.207 121.223 0.114 0.000 2.079 60 L HA -0.255 4.086 4.340 0.001 0.000 0.210 60 L C 2.409 179.356 176.870 0.129 0.000 1.081 60 L CA 1.713 56.655 54.840 0.171 0.000 0.752 60 L CB -0.868 41.326 42.059 0.225 0.000 0.896 60 L HN 0.526 nan 8.230 nan 0.000 0.433 61 W N 0.759 122.010 121.300 -0.081 0.000 2.355 61 W HA -0.214 4.447 4.660 0.001 0.000 0.309 61 W C 2.303 178.816 176.519 -0.011 0.000 1.206 61 W CA 1.186 58.462 57.345 -0.116 0.000 1.284 61 W CB -0.394 29.057 29.460 -0.014 0.000 1.145 61 W HN -0.040 nan 8.180 nan 0.000 0.502 62 F N 0.753 120.596 119.950 -0.179 0.000 2.043 62 F HA -0.260 4.268 4.527 0.001 0.000 0.297 62 F C 2.407 178.100 175.800 -0.179 0.000 1.121 62 F CA 1.710 59.398 58.000 -0.519 0.000 1.199 62 F CB -1.647 36.903 39.000 -0.749 0.000 0.968 62 F HN -0.128 nan 8.300 nan 0.000 0.478 63 L N -0.574 120.853 121.223 0.340 0.000 2.127 63 L HA -0.239 4.102 4.340 0.001 0.000 0.211 63 L C 2.426 179.498 176.870 0.337 0.000 1.089 63 L CA 1.294 56.419 54.840 0.475 0.000 0.757 63 L CB -0.597 41.734 42.059 0.453 0.000 0.899 63 L HN 0.171 nan 8.230 nan 0.000 0.434 64 Q N 0.128 120.004 119.800 0.127 0.000 2.297 64 Q HA -0.053 4.288 4.340 0.001 0.000 0.204 64 Q C 1.647 177.601 176.000 -0.077 0.000 0.962 64 Q CA 1.230 57.036 55.803 0.006 0.000 0.879 64 Q CB -0.023 28.674 28.738 -0.068 0.000 0.947 64 Q HN 0.441 nan 8.270 nan 0.000 0.462 65 G N 0.519 109.242 108.800 -0.128 0.000 2.267 65 G HA2 -0.369 3.592 3.960 0.001 0.000 0.257 65 G HA3 -0.369 3.592 3.960 0.001 0.000 0.257 65 G C -0.268 174.494 174.900 -0.230 0.000 0.998 65 G CA 0.422 45.430 45.100 -0.154 0.000 0.620 65 G HN 0.661 nan 8.290 nan 0.000 0.529 66 D N 0.538 120.797 120.400 -0.236 0.000 2.317 66 D HA 0.469 5.109 4.640 0.001 0.000 0.252 66 D C 1.289 177.429 176.300 -0.266 0.000 1.174 66 D CA 0.353 54.252 54.000 -0.167 0.000 0.866 66 D CB 1.085 41.860 40.800 -0.042 0.000 1.127 66 D HN 0.338 nan 8.370 nan 0.000 0.467 67 T N -0.330 114.110 114.554 -0.189 0.000 3.107 67 T HA 0.007 4.358 4.350 0.001 0.000 0.249 67 T C 0.744 175.538 174.700 0.157 0.000 1.096 67 T CA -0.667 61.337 62.100 -0.161 0.000 1.012 67 T CB -0.386 68.364 68.868 -0.197 0.000 0.977 67 T HN 0.443 nan 8.240 nan 0.000 0.527 68 N N 2.166 120.962 118.700 0.160 0.000 2.513 68 N HA 0.072 4.812 4.740 0.001 0.000 0.268 68 N C 1.331 176.997 175.510 0.259 0.000 1.180 68 N CA -0.147 53.002 53.050 0.165 0.000 0.948 68 N CB 0.914 39.459 38.487 0.096 0.000 1.083 68 N HN 0.523 nan 8.380 nan 0.000 0.455 69 I N 1.114 121.705 120.570 0.035 0.000 3.334 69 I HA -0.014 4.157 4.170 0.001 0.000 0.282 69 I C 1.791 177.733 176.117 -0.293 0.000 1.313 69 I CA 0.342 61.485 61.300 -0.262 0.000 1.396 69 I CB -0.231 37.471 38.000 -0.497 0.000 1.054 69 I HN 0.417 nan 8.210 nan 0.000 0.495 70 A N 2.168 124.939 122.820 -0.081 0.000 1.896 70 A HA -0.344 3.977 4.320 0.001 0.000 0.220 70 A C 2.328 179.916 177.584 0.007 0.000 1.206 70 A CA 2.447 54.477 52.037 -0.012 0.000 0.647 70 A CB -1.454 17.583 19.000 0.060 0.000 0.828 70 A HN 0.745 nan 8.150 nan 0.000 0.455 71 Y N 0.477 120.761 120.300 -0.027 0.000 2.165 71 Y HA -0.198 4.353 4.550 0.001 0.000 0.286 71 Y C 1.987 177.789 175.900 -0.163 0.000 1.155 71 Y CA 2.017 60.102 58.100 -0.026 0.000 1.164 71 Y CB -0.271 38.259 38.460 0.116 0.000 0.978 71 Y HN 0.250 nan 8.280 nan 0.000 0.513 72 L N -0.717 120.253 121.223 -0.422 0.000 2.017 72 L HA -0.276 4.064 4.340 0.001 0.000 0.208 72 L C 2.452 179.128 176.870 -0.323 0.000 1.073 72 L CA 1.855 56.371 54.840 -0.539 0.000 0.745 72 L CB -0.919 40.781 42.059 -0.598 0.000 0.894 72 L HN 0.375 nan 8.230 nan 0.000 0.432 73 H N -0.517 118.366 119.070 -0.312 0.000 2.387 73 H HA -0.145 4.412 4.556 0.001 0.000 0.299 73 H C 2.165 177.343 175.328 -0.250 0.000 1.090 73 H CA 0.707 56.616 56.048 -0.231 0.000 1.332 73 H CB 0.245 29.924 29.762 -0.138 0.000 1.386 73 H HN 0.372 nan 8.280 nan 0.000 0.516 74 E N 0.577 120.692 120.200 -0.143 0.000 2.171 74 E HA -0.162 4.189 4.350 0.001 0.000 0.197 74 E C 0.986 177.403 176.600 -0.305 0.000 0.997 74 E CA 0.821 57.103 56.400 -0.197 0.000 0.810 74 E CB 0.032 29.611 29.700 -0.201 0.000 0.738 74 E HN 0.496 nan 8.360 nan 0.000 0.467 75 N N 0.717 119.129 118.700 -0.481 0.000 2.214 75 N HA -0.034 4.707 4.740 0.001 0.000 0.214 75 N C -0.212 175.023 175.510 -0.459 0.000 1.132 75 N CA -0.031 52.658 53.050 -0.602 0.000 0.856 75 N CB 0.413 38.200 38.487 -1.167 0.000 1.020 75 N HN 0.039 nan 8.380 nan 0.000 0.509 76 N N 0.773 119.284 118.700 -0.315 0.000 2.714 76 N HA -0.172 4.569 4.740 0.001 0.000 0.252 76 N C -1.350 174.024 175.510 -0.227 0.000 1.014 76 N CA 0.300 53.205 53.050 -0.243 0.000 0.735 76 N CB -1.212 37.152 38.487 -0.205 0.000 0.924 76 N HN -0.067 nan 8.380 nan 0.000 0.540 77 V N 1.086 120.859 119.914 -0.236 0.000 2.347 77 V HA 0.349 4.470 4.120 0.001 0.000 0.280 77 V C 1.407 177.461 176.094 -0.066 0.000 1.021 77 V CA 0.230 62.420 62.300 -0.183 0.000 0.847 77 V CB 1.385 33.052 31.823 -0.261 0.000 0.990 77 V HN 0.526 nan 8.190 nan 0.000 0.444 78 T N 0.852 115.381 114.554 -0.042 0.000 3.085 78 T HA 0.133 4.484 4.350 0.001 0.000 0.264 78 T C 1.396 176.115 174.700 0.032 0.000 1.019 78 T CA 0.331 62.446 62.100 0.025 0.000 0.910 78 T CB -0.229 68.620 68.868 -0.032 0.000 1.059 78 T HN 0.605 nan 8.240 nan 0.000 0.542 79 I N -3.325 117.241 120.570 -0.006 0.000 2.916 79 I HA 0.208 4.379 4.170 0.001 0.000 0.267 79 I C 1.391 177.441 176.117 -0.110 0.000 1.263 79 I CA 0.620 61.881 61.300 -0.064 0.000 1.471 79 I CB -0.425 37.506 38.000 -0.114 0.000 1.089 79 I HN 0.172 nan 8.210 nan 0.000 0.468 80 W N 1.383 122.699 121.300 0.026 0.000 3.127 80 W HA 0.190 4.851 4.660 0.001 0.000 0.344 80 W C 1.576 178.174 176.519 0.132 0.000 1.151 80 W CA -0.308 57.118 57.345 0.134 0.000 1.765 80 W CB 0.131 29.599 29.460 0.013 0.000 1.085 80 W HN 0.052 nan 8.180 nan 0.000 0.596 81 D N 0.598 121.137 120.400 0.232 0.000 2.133 81 D HA -0.271 4.369 4.640 0.001 0.000 0.195 81 D C 1.812 178.171 176.300 0.097 0.000 0.997 81 D CA 1.598 55.706 54.000 0.180 0.000 0.840 81 D CB -0.395 40.494 40.800 0.148 0.000 0.947 81 D HN 0.288 nan 8.370 nan 0.000 0.452 82 E N -0.936 119.253 120.200 -0.017 0.000 2.171 82 E HA -0.186 4.164 4.350 0.001 0.000 0.197 82 E C 1.356 177.769 176.600 -0.312 0.000 0.997 82 E CA 0.987 57.238 56.400 -0.248 0.000 0.810 82 E CB -0.081 29.349 29.700 -0.450 0.000 0.738 82 E HN 0.470 nan 8.360 nan 0.000 0.467 83 W N 0.115 121.508 121.300 0.154 0.000 2.996 83 W HA 0.354 5.014 4.660 0.001 0.000 0.270 83 W C 0.635 177.269 176.519 0.191 0.000 1.280 83 W CA -0.176 57.289 57.345 0.199 0.000 1.549 83 W CB 0.438 30.094 29.460 0.327 0.000 1.079 83 W HN -0.037 nan 8.180 nan 0.000 0.629 84 A N 1.829 124.859 122.820 0.349 0.000 2.354 84 A HA 0.305 4.625 4.320 0.001 0.000 0.269 84 A C 0.075 177.756 177.584 0.162 0.000 1.109 84 A CA -0.420 51.764 52.037 0.246 0.000 0.800 84 A CB 0.042 19.149 19.000 0.179 0.000 1.045 84 A HN 0.197 nan 8.150 nan 0.000 0.489 85 D N 0.947 121.427 120.400 0.134 0.000 2.414 85 D HA 0.101 4.742 4.640 0.001 0.000 0.259 85 D C 1.109 177.454 176.300 0.076 0.000 1.269 85 D CA 0.117 54.175 54.000 0.096 0.000 1.028 85 D CB 0.296 41.145 40.800 0.082 0.000 1.093 85 D HN 0.503 nan 8.370 nan 0.000 0.545 86 E N 0.104 120.339 120.200 0.059 0.000 2.209 86 E HA -0.228 4.123 4.350 0.001 0.000 0.196 86 E C 0.565 177.195 176.600 0.049 0.000 0.993 86 E CA 1.007 57.437 56.400 0.050 0.000 0.819 86 E CB -0.775 28.948 29.700 0.038 0.000 0.745 86 E HN 0.466 nan 8.360 nan 0.000 0.477 87 N N 0.767 119.496 118.700 0.047 0.000 2.398 87 N HA 0.077 4.818 4.740 0.001 0.000 0.188 87 N C 0.931 176.467 175.510 0.043 0.000 1.122 87 N CA 0.945 54.020 53.050 0.042 0.000 0.866 87 N CB 0.753 39.261 38.487 0.035 0.000 0.970 87 N HN 0.458 nan 8.380 nan 0.000 0.462 88 G N 0.769 109.599 108.800 0.049 0.000 2.136 88 G HA2 -0.209 3.751 3.960 0.001 0.000 0.242 88 G HA3 -0.209 3.751 3.960 0.001 0.000 0.242 88 G C -0.529 174.399 174.900 0.046 0.000 0.989 88 G CA -0.149 44.966 45.100 0.026 0.000 0.682 88 G HN 0.257 nan 8.290 nan 0.000 0.522 89 D N -0.506 119.934 120.400 0.067 0.000 2.225 89 D HA 0.574 5.215 4.640 0.001 0.000 0.249 89 D C 1.374 177.739 176.300 0.107 0.000 1.052 89 D CA -0.287 53.757 54.000 0.073 0.000 0.909 89 D CB 1.483 42.312 40.800 0.048 0.000 1.186 89 D HN 0.127 nan 8.370 nan 0.000 0.431 90 L N 0.750 122.031 121.223 0.096 0.000 2.858 90 L HA 0.248 4.588 4.340 0.001 0.000 0.251 90 L C 1.244 178.140 176.870 0.043 0.000 1.149 90 L CA -0.029 54.883 54.840 0.119 0.000 0.955 90 L CB 0.260 42.384 42.059 0.108 0.000 1.289 90 L HN 0.638 nan 8.230 nan 0.000 0.542 91 G N 1.862 110.666 108.800 0.006 0.000 2.698 91 G HA2 -0.231 3.729 3.960 0.001 0.000 0.233 91 G HA3 -0.231 3.729 3.960 0.001 0.000 0.233 91 G C -2.440 172.402 174.900 -0.096 0.000 1.352 91 G CA -0.334 44.741 45.100 -0.041 0.000 0.879 91 G HN 0.064 nan 8.290 nan 0.000 0.567 92 P HA 0.362 nan 4.420 nan 0.000 0.220 92 P C 0.819 177.982 177.300 -0.228 0.000 1.778 92 P CA 0.351 63.350 63.100 -0.168 0.000 0.912 92 P CB -0.267 31.332 31.700 -0.168 0.000 1.861 93 V N -2.242 117.523 119.914 -0.250 0.000 3.441 93 V HA 0.065 4.186 4.120 0.001 0.000 0.300 93 V C 1.406 177.275 176.094 -0.375 0.000 1.091 93 V CA -0.291 61.800 62.300 -0.350 0.000 1.099 93 V CB -0.804 30.828 31.823 -0.317 0.000 1.138 93 V HN 0.190 nan 8.190 nan 0.000 0.471 94 Y N 2.049 122.134 120.300 -0.359 0.000 1.837 94 Y HA -0.424 4.127 4.550 0.001 0.000 0.148 94 Y C 2.619 178.064 175.900 -0.757 0.000 1.041 94 Y CA 2.841 60.541 58.100 -0.667 0.000 0.733 94 Y CB -1.783 35.949 38.460 -1.214 0.000 0.619 94 Y HN 0.826 nan 8.280 nan 0.000 0.645 95 G N -0.969 107.466 108.800 -0.608 0.000 2.469 95 G HA2 -0.361 3.600 3.960 0.001 0.000 0.219 95 G HA3 -0.361 3.600 3.960 0.001 0.000 0.219 95 G C 1.500 176.307 174.900 -0.155 0.000 1.150 95 G CA 1.349 46.192 45.100 -0.429 0.000 0.763 95 G HN 0.463 nan 8.290 nan 0.000 0.561 96 K N -0.389 119.901 120.400 -0.183 0.000 2.057 96 K HA -0.133 4.188 4.320 0.001 0.000 0.207 96 K C 2.632 179.266 176.600 0.056 0.000 1.049 96 K CA 1.351 57.593 56.287 -0.075 0.000 0.931 96 K CB -0.084 32.348 32.500 -0.114 0.000 0.714 96 K HN 0.180 nan 8.250 nan 0.000 0.440 97 Q N -0.325 119.524 119.800 0.082 0.000 2.079 97 Q HA -0.152 4.189 4.340 0.001 0.000 0.200 97 Q C 1.911 178.208 176.000 0.494 0.000 0.974 97 Q CA 1.225 57.193 55.803 0.276 0.000 0.840 97 Q CB -0.423 28.469 28.738 0.256 0.000 0.898 97 Q HN 0.440 nan 8.270 nan 0.000 0.430 98 W N 1.216 122.620 121.300 0.172 0.000 2.338 98 W HA -0.107 4.554 4.660 0.001 0.000 0.304 98 W C 1.952 178.571 176.519 0.168 0.000 1.212 98 W CA 0.867 58.327 57.345 0.192 0.000 1.264 98 W CB -0.212 29.374 29.460 0.211 0.000 1.142 98 W HN 0.133 nan 8.180 nan 0.000 0.512 99 R N -1.430 119.281 120.500 0.352 0.000 2.335 99 R HA 0.366 4.707 4.340 0.001 0.000 0.210 99 R C 0.597 176.989 176.300 0.152 0.000 0.892 99 R CA 0.866 57.090 56.100 0.207 0.000 1.048 99 R CB 0.028 30.395 30.300 0.112 0.000 1.067 99 R HN 0.020 nan 8.270 nan 0.000 0.524 100 A N -0.162 122.778 122.820 0.200 0.000 3.066 100 A HA 0.074 4.394 4.320 0.001 0.000 0.194 100 A C -0.912 176.856 177.584 0.307 0.000 0.972 100 A CA -0.662 51.507 52.037 0.220 0.000 1.183 100 A CB -0.323 18.733 19.000 0.094 0.000 1.269 100 A HN 0.314 nan 8.150 nan 0.000 0.567 101 W N 3.367 124.731 121.300 0.106 0.000 2.520 101 W HA 0.191 4.852 4.660 0.001 0.000 0.337 101 W C -2.909 173.611 176.519 0.002 0.000 1.406 101 W CA -0.768 56.614 57.345 0.060 0.000 1.318 101 W CB 0.358 29.847 29.460 0.048 0.000 1.338 101 W HN 0.282 nan 8.180 nan 0.000 0.570 102 P HA 0.124 nan 4.420 nan 0.000 0.285 102 P C -0.240 177.007 177.300 -0.088 0.000 1.259 102 P CA 0.135 63.108 63.100 -0.212 0.000 0.794 102 P CB 1.380 32.956 31.700 -0.207 0.000 0.940 103 T N -0.285 114.228 114.554 -0.069 0.000 2.940 103 T HA 0.471 4.822 4.350 0.001 0.000 0.288 103 T C -1.802 172.882 174.700 -0.026 0.000 1.033 103 T CA -2.196 59.931 62.100 0.045 0.000 1.033 103 T CB 0.698 69.605 68.868 0.064 0.000 1.079 103 T HN 0.067 nan 8.240 nan 0.000 0.496 104 P HA -0.076 nan 4.420 nan 0.000 0.216 104 P C 0.893 178.185 177.300 -0.013 0.000 1.150 104 P CA 1.155 64.252 63.100 -0.004 0.000 0.843 104 P CB -0.095 31.614 31.700 0.015 0.000 0.787 105 D N -1.748 118.646 120.400 -0.010 0.000 2.319 105 D HA 0.113 4.754 4.640 0.001 0.000 0.230 105 D C 1.266 177.554 176.300 -0.021 0.000 1.094 105 D CA 0.369 54.363 54.000 -0.010 0.000 0.856 105 D CB -0.935 39.865 40.800 -0.001 0.000 0.915 105 D HN 0.245 nan 8.370 nan 0.000 0.517 106 G N 0.365 109.133 108.800 -0.053 0.000 2.141 106 G HA2 -0.318 3.643 3.960 0.001 0.000 0.242 106 G HA3 -0.318 3.643 3.960 0.001 0.000 0.242 106 G C 0.273 175.113 174.900 -0.100 0.000 0.982 106 G CA -0.054 45.005 45.100 -0.068 0.000 0.662 106 G HN 0.479 nan 8.290 nan 0.000 0.527 107 R N -0.614 119.817 120.500 -0.115 0.000 2.546 107 R HA 0.640 4.981 4.340 0.001 0.000 0.266 107 R C -0.488 175.641 176.300 -0.285 0.000 1.086 107 R CA -0.453 55.603 56.100 -0.073 0.000 1.160 107 R CB 0.426 30.725 30.300 -0.003 0.000 1.138 107 R HN 0.458 nan 8.270 nan 0.000 0.567 108 H N 0.191 119.302 119.070 0.068 0.000 2.658 108 H HA 0.346 4.902 4.556 0.001 0.000 0.337 108 H C -0.731 174.656 175.328 0.099 0.000 1.009 108 H CA -0.394 55.709 56.048 0.092 0.000 1.231 108 H CB 1.088 30.882 29.762 0.053 0.000 1.508 108 H HN 0.293 nan 8.280 nan 0.000 0.517 109 I N 2.117 122.822 120.570 0.226 0.000 2.321 109 I HA 0.084 4.255 4.170 0.001 0.000 0.291 109 I C -0.003 176.209 176.117 0.158 0.000 0.998 109 I CA -0.567 60.818 61.300 0.143 0.000 1.227 109 I CB 1.042 39.074 38.000 0.054 0.000 1.368 109 I HN 0.579 nan 8.210 nan 0.000 0.466 110 D N 6.325 126.791 120.400 0.110 0.000 2.435 110 D HA 0.069 4.709 4.640 0.001 0.000 0.230 110 D C 0.885 177.244 176.300 0.099 0.000 1.215 110 D CA 0.174 54.243 54.000 0.115 0.000 0.947 110 D CB 0.790 41.638 40.800 0.080 0.000 1.048 110 D HN 0.491 nan 8.370 nan 0.000 0.512 111 Q N 2.659 122.520 119.800 0.102 0.000 2.230 111 Q HA -0.085 4.256 4.340 0.001 0.000 0.202 111 Q C 1.593 177.603 176.000 0.017 0.000 0.963 111 Q CA 0.598 56.406 55.803 0.009 0.000 0.866 111 Q CB 0.466 29.177 28.738 -0.045 0.000 0.931 111 Q HN 0.590 nan 8.270 nan 0.000 0.452 112 I N 0.423 121.067 120.570 0.125 0.000 2.163 112 I HA -0.197 3.973 4.170 0.001 0.000 0.240 112 I C 2.178 178.381 176.117 0.144 0.000 1.081 112 I CA 1.445 62.833 61.300 0.146 0.000 1.353 112 I CB -1.475 36.728 38.000 0.339 0.000 1.054 112 I HN 0.156 nan 8.210 nan 0.000 0.407 113 T N 0.953 115.676 114.554 0.282 0.000 2.699 113 T HA -0.186 4.165 4.350 0.001 0.000 0.268 113 T C 1.915 176.658 174.700 0.071 0.000 1.036 113 T CA 2.216 64.442 62.100 0.210 0.000 1.147 113 T CB -0.411 68.597 68.868 0.233 0.000 0.862 113 T HN 0.362 nan 8.240 nan 0.000 0.446 114 T N 1.554 116.131 114.554 0.040 0.000 2.635 114 T HA -0.127 4.224 4.350 0.001 0.000 0.267 114 T C 2.076 176.752 174.700 -0.039 0.000 1.040 114 T CA 1.474 63.568 62.100 -0.010 0.000 1.156 114 T CB -0.754 68.093 68.868 -0.036 0.000 0.863 114 T HN 0.266 nan 8.240 nan 0.000 0.430 115 V N 0.976 120.855 119.914 -0.060 0.000 2.358 115 V HA -0.075 4.046 4.120 0.001 0.000 0.246 115 V C 2.309 178.317 176.094 -0.143 0.000 1.047 115 V CA 1.492 63.732 62.300 -0.100 0.000 1.035 115 V CB -0.636 31.115 31.823 -0.120 0.000 0.658 115 V HN 0.497 nan 8.190 nan 0.000 0.452 116 L N 0.496 121.638 121.223 -0.134 0.000 2.013 116 L HA -0.261 4.079 4.340 0.001 0.000 0.212 116 L C 2.381 179.198 176.870 -0.088 0.000 1.073 116 L CA 2.816 57.574 54.840 -0.136 0.000 0.753 116 L CB -0.615 41.379 42.059 -0.108 0.000 0.890 116 L HN 0.489 nan 8.230 nan 0.000 0.432 117 N N -1.456 117.214 118.700 -0.050 0.000 2.331 117 N HA -0.165 4.576 4.740 0.001 0.000 0.180 117 N C 1.762 177.247 175.510 -0.042 0.000 1.019 117 N CA 0.545 53.574 53.050 -0.035 0.000 0.881 117 N CB 0.028 38.508 38.487 -0.012 0.000 0.972 117 N HN 0.364 nan 8.380 nan 0.000 0.435 118 Q N 0.649 120.419 119.800 -0.049 0.000 2.084 118 Q HA -0.077 4.263 4.340 0.001 0.000 0.202 118 Q C 1.956 177.923 176.000 -0.055 0.000 0.978 118 Q CA 1.012 56.786 55.803 -0.047 0.000 0.844 118 Q CB -0.086 28.626 28.738 -0.044 0.000 0.898 118 Q HN 0.404 nan 8.270 nan 0.000 0.426 119 L N 0.472 121.648 121.223 -0.079 0.000 2.046 119 L HA -0.224 4.117 4.340 0.001 0.000 0.208 119 L C 2.247 179.076 176.870 -0.068 0.000 1.077 119 L CA 1.327 56.116 54.840 -0.086 0.000 0.747 119 L CB -0.266 41.706 42.059 -0.144 0.000 0.896 119 L HN 0.138 nan 8.230 nan 0.000 0.432 120 K N -0.418 119.944 120.400 -0.063 0.000 2.057 120 K HA -0.086 4.235 4.320 0.001 0.000 0.206 120 K C 1.690 178.267 176.600 -0.037 0.000 1.050 120 K CA 1.236 57.495 56.287 -0.046 0.000 0.935 120 K CB -0.033 32.443 32.500 -0.040 0.000 0.715 120 K HN 0.318 nan 8.250 nan 0.000 0.439 121 N N 0.040 118.718 118.700 -0.035 0.000 2.414 121 N HA -0.059 4.682 4.740 0.001 0.000 0.177 121 N C -0.193 175.299 175.510 -0.030 0.000 1.062 121 N CA 0.728 53.761 53.050 -0.029 0.000 0.890 121 N CB 0.642 39.114 38.487 -0.024 0.000 1.070 121 N HN 0.051 nan 8.380 nan 0.000 0.454 122 D N 0.407 120.786 120.400 -0.035 0.000 2.849 122 D HA 0.186 4.827 4.640 0.001 0.000 0.314 122 D C -1.963 174.311 176.300 -0.044 0.000 1.210 122 D CA -1.572 52.407 54.000 -0.035 0.000 0.756 122 D CB 0.852 41.634 40.800 -0.029 0.000 1.222 122 D HN -0.041 nan 8.370 nan 0.000 0.521 123 P HA -0.063 nan 4.420 nan 0.000 0.225 123 P C 0.477 177.717 177.300 -0.099 0.000 1.148 123 P CA 0.676 63.734 63.100 -0.071 0.000 0.779 123 P CB 0.534 32.190 31.700 -0.073 0.000 0.780 124 D N -0.398 119.951 120.400 -0.086 0.000 2.347 124 D HA -0.032 4.609 4.640 0.001 0.000 0.215 124 D C 0.889 177.149 176.300 -0.065 0.000 0.976 124 D CA 0.530 54.472 54.000 -0.097 0.000 0.884 124 D CB -0.463 40.297 40.800 -0.066 0.000 0.915 124 D HN 0.112 nan 8.370 nan 0.000 0.526 125 S N 0.253 115.929 115.700 -0.040 0.000 2.563 125 S HA -0.018 4.452 4.470 0.001 0.000 0.294 125 S C 1.052 175.663 174.600 0.019 0.000 1.279 125 S CA -0.184 58.010 58.200 -0.011 0.000 1.069 125 S CB 0.512 63.706 63.200 -0.009 0.000 0.828 125 S HN 0.044 nan 8.310 nan 0.000 0.497 126 R N 2.862 123.382 120.500 0.034 0.000 2.356 126 R HA 0.241 4.582 4.340 0.001 0.000 0.234 126 R C 1.133 177.470 176.300 0.061 0.000 0.929 126 R CA 0.224 56.366 56.100 0.070 0.000 1.084 126 R CB 0.192 30.530 30.300 0.063 0.000 1.105 126 R HN 0.531 nan 8.270 nan 0.000 0.515 127 R N 0.242 120.764 120.500 0.036 0.000 2.596 127 R HA 0.269 4.610 4.340 0.001 0.000 0.369 127 R C -0.343 175.951 176.300 -0.011 0.000 1.042 127 R CA -0.125 55.983 56.100 0.014 0.000 1.120 127 R CB 0.735 31.031 30.300 -0.006 0.000 1.353 127 R HN 0.100 nan 8.270 nan 0.000 0.564 128 I N 2.431 123.014 120.570 0.022 0.000 2.260 128 I HA 0.219 4.390 4.170 0.001 0.000 0.297 128 I C -0.222 175.894 176.117 -0.002 0.000 1.143 128 I CA 0.335 61.655 61.300 0.034 0.000 1.271 128 I CB 0.100 38.165 38.000 0.107 0.000 1.461 128 I HN -0.040 nan 8.210 nan 0.000 0.530 129 I N 5.679 126.152 120.570 -0.162 0.000 2.686 129 I HA 0.429 4.600 4.170 0.001 0.000 0.295 129 I C -0.676 175.110 176.117 -0.551 0.000 1.114 129 I CA -0.893 60.136 61.300 -0.451 0.000 1.038 129 I CB 2.814 40.493 38.000 -0.534 0.000 1.238 129 I HN 0.025 nan 8.210 nan 0.000 0.420 130 V N 3.847 123.203 119.914 -0.930 0.000 2.448 130 V HA 0.462 4.582 4.120 0.001 0.000 0.295 130 V C -0.242 175.355 176.094 -0.829 0.000 1.025 130 V CA -0.466 61.271 62.300 -0.939 0.000 0.859 130 V CB 1.768 32.731 31.823 -1.434 0.000 0.988 130 V HN 0.747 nan 8.190 nan 0.000 0.431 131 S N 2.963 118.467 115.700 -0.327 0.000 2.482 131 S HA 0.714 5.185 4.470 0.001 0.000 0.303 131 S C 0.678 175.561 174.600 0.471 0.000 1.091 131 S CA 0.195 58.460 58.200 0.109 0.000 1.057 131 S CB 1.855 65.200 63.200 0.242 0.000 1.031 131 S HN 0.963 nan 8.310 nan 0.000 0.485 132 A N 4.368 127.535 122.820 0.578 0.000 2.267 132 A HA 0.233 4.554 4.320 0.001 0.000 0.213 132 A C 0.619 178.426 177.584 0.370 0.000 1.192 132 A CA -0.380 51.968 52.037 0.518 0.000 0.851 132 A CB -0.022 19.293 19.000 0.525 0.000 0.881 132 A HN 0.862 nan 8.150 nan 0.000 0.494 133 W N 2.429 123.933 121.300 0.341 0.000 1.864 133 W HA 0.211 4.872 4.660 0.001 0.000 0.425 133 W C -0.506 176.142 176.519 0.215 0.000 0.791 133 W CA -0.522 56.958 57.345 0.224 0.000 1.650 133 W CB -0.023 29.572 29.460 0.224 0.000 1.791 133 W HN 0.210 nan 8.180 nan 0.000 0.266 134 N N 2.962 121.496 118.700 -0.276 0.000 2.521 134 N HA 0.032 4.773 4.740 0.001 0.000 0.236 134 N C 0.936 176.146 175.510 -0.501 0.000 1.067 134 N CA 0.040 52.722 53.050 -0.614 0.000 0.939 134 N CB 1.062 38.813 38.487 -1.226 0.000 1.201 134 N HN 0.078 nan 8.380 nan 0.000 0.511 135 V N 3.058 122.806 119.914 -0.276 0.000 2.324 135 V HA -0.209 3.912 4.120 0.001 0.000 0.250 135 V C 2.257 178.221 176.094 -0.216 0.000 1.060 135 V CA 2.356 64.523 62.300 -0.222 0.000 1.042 135 V CB -0.892 30.945 31.823 0.023 0.000 0.650 135 V HN 0.712 nan 8.190 nan 0.000 0.450 136 G N -1.020 107.664 108.800 -0.192 0.000 2.534 136 G HA2 -0.119 3.842 3.960 0.001 0.000 0.217 136 G HA3 -0.119 3.842 3.960 0.001 0.000 0.217 136 G C 1.372 176.147 174.900 -0.208 0.000 1.128 136 G CA 0.333 45.334 45.100 -0.164 0.000 0.784 136 G HN 0.546 nan 8.290 nan 0.000 0.542 137 E N -0.072 119.948 120.200 -0.300 0.000 2.452 137 E HA 0.160 4.511 4.350 0.001 0.000 0.197 137 E C 2.407 178.830 176.600 -0.294 0.000 1.022 137 E CA -0.283 55.939 56.400 -0.297 0.000 0.890 137 E CB 0.203 29.676 29.700 -0.377 0.000 0.918 137 E HN 0.398 nan 8.360 nan 0.000 0.496 138 L N 1.034 122.049 121.223 -0.347 0.000 2.013 138 L HA -0.250 4.090 4.340 0.001 0.000 0.212 138 L C 2.332 179.066 176.870 -0.226 0.000 1.073 138 L CA 1.751 56.370 54.840 -0.367 0.000 0.753 138 L CB -0.442 41.354 42.059 -0.438 0.000 0.890 138 L HN 0.084 nan 8.230 nan 0.000 0.432 139 D N -0.009 120.293 120.400 -0.162 0.000 2.149 139 D HA -0.195 4.445 4.640 0.001 0.000 0.198 139 D C 2.071 178.322 176.300 -0.083 0.000 0.990 139 D CA 1.322 55.264 54.000 -0.097 0.000 0.839 139 D CB 0.152 40.912 40.800 -0.067 0.000 0.948 139 D HN 0.123 nan 8.370 nan 0.000 0.460 140 K N -0.865 119.473 120.400 -0.103 0.000 2.366 140 K HA 0.114 4.435 4.320 0.001 0.000 0.198 140 K C 0.459 177.010 176.600 -0.081 0.000 1.044 140 K CA 0.137 56.377 56.287 -0.078 0.000 0.973 140 K CB 0.123 32.574 32.500 -0.082 0.000 0.767 140 K HN 0.237 nan 8.250 nan 0.000 0.475 141 M N 0.278 119.800 119.600 -0.129 0.000 2.245 141 M HA 0.027 4.508 4.480 0.001 0.000 0.344 141 M C 1.335 177.587 176.300 -0.081 0.000 1.170 141 M CA -0.171 55.047 55.300 -0.135 0.000 1.135 141 M CB 1.081 33.548 32.600 -0.222 0.000 1.574 141 M HN 0.134 nan 8.290 nan 0.000 0.452 142 A N 3.727 126.531 122.820 -0.026 0.000 1.978 142 A HA 0.007 4.328 4.320 0.001 0.000 0.220 142 A C 0.431 177.898 177.584 -0.195 0.000 1.170 142 A CA 1.373 53.444 52.037 0.057 0.000 0.636 142 A CB -0.349 18.803 19.000 0.253 0.000 0.810 142 A HN 0.664 nan 8.150 nan 0.000 0.448 143 L N -6.124 114.888 121.223 -0.351 0.000 2.671 143 L HA 0.824 5.164 4.340 0.001 0.000 0.259 143 L C -0.264 176.438 176.870 -0.279 0.000 1.021 143 L CA -1.451 53.138 54.840 -0.419 0.000 0.871 143 L CB 0.479 42.053 42.059 -0.807 0.000 1.472 143 L HN 0.198 nan 8.230 nan 0.000 0.410 144 A N 1.392 124.096 122.820 -0.193 0.000 2.462 144 A HA 0.667 4.988 4.320 0.001 0.000 0.243 144 A C -2.179 175.363 177.584 -0.071 0.000 1.076 144 A CA -0.839 51.095 52.037 -0.172 0.000 0.773 144 A CB -0.864 18.116 19.000 -0.033 0.000 1.010 144 A HN 0.698 nan 8.150 nan 0.000 0.493 145 P HA 0.062 nan 4.420 nan 0.000 0.267 145 P C 0.982 178.440 177.300 0.263 0.000 1.205 145 P CA -0.113 62.926 63.100 -0.101 0.000 0.765 145 P CB 0.420 32.034 31.700 -0.142 0.000 0.828 146 C N 2.456 121.912 119.300 0.260 0.000 2.505 146 C HA 0.019 4.480 4.460 0.001 0.000 0.279 146 C C 1.241 176.460 174.990 0.381 0.000 1.316 146 C CA 0.261 59.466 59.018 0.312 0.000 1.720 146 C CB -2.188 25.739 27.740 0.313 0.000 2.050 146 C HN 0.634 nan 8.230 nan 0.000 0.493 147 H N 0.462 119.895 119.070 0.604 0.000 3.008 147 H HA 0.688 5.245 4.556 0.001 0.000 0.268 147 H C 0.948 176.674 175.328 0.663 0.000 1.323 147 H CA 0.077 56.438 56.048 0.521 0.000 1.401 147 H CB 0.212 30.226 29.762 0.420 0.000 1.556 147 H HN 0.380 nan 8.280 nan 0.000 0.502 148 A N 3.379 126.573 122.820 0.623 0.000 1.970 148 A HA 0.128 4.449 4.320 0.001 0.000 0.216 148 A C 0.155 178.160 177.584 0.702 0.000 1.170 148 A CA 0.643 53.066 52.037 0.643 0.000 0.645 148 A CB 0.027 19.310 19.000 0.471 0.000 0.816 148 A HN 0.625 nan 8.150 nan 0.000 0.447 149 F N -0.867 119.343 119.950 0.434 0.000 2.654 149 F HA 0.495 5.023 4.527 0.001 0.000 0.314 149 F C -1.849 174.130 175.800 0.298 0.000 1.116 149 F CA -1.932 56.225 58.000 0.262 0.000 1.017 149 F CB 0.999 40.072 39.000 0.121 0.000 1.285 149 F HN 0.206 nan 8.300 nan 0.000 0.448 150 F N 3.127 122.924 119.950 -0.255 0.000 2.601 150 F HA 0.699 5.227 4.527 0.001 0.000 0.309 150 F C -1.502 173.983 175.800 -0.525 0.000 1.089 150 F CA -0.844 56.990 58.000 -0.276 0.000 0.940 150 F CB 1.887 40.733 39.000 -0.257 0.000 1.273 150 F HN 0.685 nan 8.300 nan 0.000 0.450 151 Q N 2.401 122.050 119.800 -0.251 0.000 2.375 151 Q HA 0.592 4.932 4.340 0.001 0.000 0.271 151 Q C -2.123 173.725 176.000 -0.252 0.000 1.074 151 Q CA -0.676 54.991 55.803 -0.227 0.000 0.808 151 Q CB 2.202 30.947 28.738 0.011 0.000 1.327 151 Q HN 0.741 nan 8.270 nan 0.000 0.441 152 F N 1.914 121.921 119.950 0.095 0.000 2.497 152 F HA 0.593 5.120 4.527 0.001 0.000 0.331 152 F C -0.697 175.224 175.800 0.202 0.000 1.060 152 F CA -0.576 57.515 58.000 0.152 0.000 0.989 152 F CB 1.418 40.479 39.000 0.102 0.000 1.245 152 F HN 0.538 nan 8.300 nan 0.000 0.486 153 Y N 0.236 120.689 120.300 0.255 0.000 2.521 153 Y HA 0.658 5.209 4.550 0.001 0.000 0.332 153 Y C -2.109 173.864 175.900 0.121 0.000 1.121 153 Y CA -1.027 57.156 58.100 0.138 0.000 1.037 153 Y CB 1.569 40.086 38.460 0.094 0.000 1.330 153 Y HN 0.340 nan 8.280 nan 0.000 0.452 154 V N 4.911 124.639 119.914 -0.310 0.000 2.483 154 V HA 0.938 5.059 4.120 0.001 0.000 0.297 154 V C -0.701 175.121 176.094 -0.453 0.000 1.027 154 V CA -0.185 61.977 62.300 -0.230 0.000 0.855 154 V CB 1.133 32.882 31.823 -0.124 0.000 0.995 154 V HN 0.950 nan 8.190 nan 0.000 0.424 155 A N 2.844 125.534 122.820 -0.216 0.000 2.455 155 A HA 0.735 5.056 4.320 0.001 0.000 0.300 155 A C -0.242 177.341 177.584 -0.002 0.000 1.040 155 A CA -0.452 51.512 52.037 -0.120 0.000 0.697 155 A CB 1.098 20.087 19.000 -0.018 0.000 1.265 155 A HN 0.869 nan 8.150 nan 0.000 0.407 156 D N 1.275 121.670 120.400 -0.009 0.000 2.723 156 D HA -0.201 4.439 4.640 0.001 0.000 0.236 156 D C 1.093 177.401 176.300 0.013 0.000 1.138 156 D CA 2.438 56.444 54.000 0.011 0.000 0.676 156 D CB -1.293 39.525 40.800 0.031 0.000 1.069 156 D HN 2.169 nan 8.370 nan 0.000 0.430 157 G N -0.322 108.478 108.800 -0.001 0.000 2.168 157 G HA2 -0.365 3.595 3.960 0.001 0.000 0.263 157 G HA3 -0.365 3.595 3.960 0.001 0.000 0.263 157 G C 0.216 175.124 174.900 0.014 0.000 0.977 157 G CA 0.931 46.032 45.100 0.003 0.000 0.659 157 G HN 0.484 nan 8.290 nan 0.000 0.533 158 K N -0.493 119.925 120.400 0.030 0.000 2.292 158 K HA 0.621 4.942 4.320 0.001 0.000 0.257 158 K C -0.734 175.918 176.600 0.086 0.000 0.940 158 K CA -1.080 55.240 56.287 0.056 0.000 0.811 158 K CB 2.182 34.729 32.500 0.078 0.000 1.120 158 K HN 0.072 nan 8.250 nan 0.000 0.428 159 L N 2.314 123.591 121.223 0.091 0.000 2.260 159 L HA 0.305 4.646 4.340 0.001 0.000 0.289 159 L C -0.767 176.237 176.870 0.223 0.000 1.057 159 L CA 0.455 55.383 54.840 0.147 0.000 0.811 159 L CB 1.086 43.208 42.059 0.104 0.000 1.184 159 L HN 0.508 nan 8.230 nan 0.000 0.429 160 S N 3.481 119.370 115.700 0.316 0.000 2.664 160 S HA 0.711 5.182 4.470 0.001 0.000 0.304 160 S C -1.169 173.641 174.600 0.350 0.000 1.099 160 S CA -0.608 57.774 58.200 0.304 0.000 1.003 160 S CB 1.658 65.003 63.200 0.240 0.000 1.092 160 S HN 0.812 nan 8.310 nan 0.000 0.525 161 C N 1.932 121.391 119.300 0.265 0.000 2.701 161 C HA 0.637 5.098 4.460 0.001 0.000 0.336 161 C C -1.173 173.885 174.990 0.113 0.000 1.123 161 C CA -0.349 58.743 59.018 0.125 0.000 1.326 161 C CB 0.969 28.787 27.740 0.129 0.000 1.833 161 C HN 0.972 nan 8.230 nan 0.000 0.473 162 Q N 3.750 123.543 119.800 -0.013 0.000 2.333 162 Q HA 0.718 5.059 4.340 0.001 0.000 0.267 162 Q C -1.598 174.409 176.000 0.010 0.000 1.012 162 Q CA -0.645 55.116 55.803 -0.070 0.000 0.824 162 Q CB 1.781 30.471 28.738 -0.080 0.000 1.290 162 Q HN 0.790 nan 8.270 nan 0.000 0.449 163 L N 4.336 125.521 121.223 -0.064 0.000 2.322 163 L HA 0.441 4.781 4.340 0.001 0.000 0.281 163 L C -1.903 174.894 176.870 -0.121 0.000 1.014 163 L CA -0.470 54.350 54.840 -0.034 0.000 0.815 163 L CB 1.341 43.335 42.059 -0.108 0.000 1.247 163 L HN 0.699 nan 8.230 nan 0.000 0.421 164 Y N 4.131 124.412 120.300 -0.031 0.000 2.385 164 Y HA 0.428 4.979 4.550 0.001 0.000 0.341 164 Y C -0.295 175.570 175.900 -0.058 0.000 0.965 164 Y CA -0.112 57.908 58.100 -0.133 0.000 1.180 164 Y CB 0.896 39.299 38.460 -0.094 0.000 1.139 164 Y HN 0.729 nan 8.280 nan 0.000 0.502 165 Q N 6.805 126.254 119.800 -0.585 0.000 2.400 165 Q HA 0.234 4.575 4.340 0.001 0.000 0.255 165 Q C 0.958 176.775 176.000 -0.305 0.000 1.008 165 Q CA -0.642 55.046 55.803 -0.193 0.000 0.841 165 Q CB 0.727 29.475 28.738 0.016 0.000 1.220 165 Q HN 0.961 nan 8.270 nan 0.000 0.474 166 R N 1.350 121.859 120.500 0.015 0.000 2.152 166 R HA -0.002 4.339 4.340 0.001 0.000 0.232 166 R C 0.263 176.654 176.300 0.153 0.000 1.117 166 R CA 1.018 57.192 56.100 0.123 0.000 0.981 166 R CB 0.183 30.605 30.300 0.204 0.000 0.870 166 R HN 0.307 nan 8.270 nan 0.000 0.451 167 S N -0.644 115.177 115.700 0.202 0.000 2.614 167 S HA 0.392 4.862 4.470 0.001 0.000 0.275 167 S C -1.677 173.094 174.600 0.284 0.000 1.161 167 S CA -0.827 57.548 58.200 0.293 0.000 0.969 167 S CB 1.863 65.269 63.200 0.344 0.000 1.059 167 S HN 0.363 nan 8.310 nan 0.000 0.482 168 C N 4.923 124.314 119.300 0.152 0.000 2.442 168 C HA 0.550 5.011 4.460 0.001 0.000 0.335 168 C C -0.718 174.024 174.990 -0.414 0.000 1.134 168 C CA -0.632 58.427 59.018 0.069 0.000 1.344 168 C CB 0.419 28.333 27.740 0.291 0.000 1.956 168 C HN 0.952 nan 8.230 nan 0.000 0.438 169 D N 4.477 124.844 120.400 -0.054 0.000 2.359 169 D HA 0.103 4.743 4.640 0.001 0.000 0.250 169 D C 1.154 177.518 176.300 0.108 0.000 1.264 169 D CA 0.262 54.333 54.000 0.118 0.000 0.911 169 D CB 1.262 42.335 40.800 0.454 0.000 1.056 169 D HN 0.489 nan 8.370 nan 0.000 0.499 170 V N 4.767 124.695 119.914 0.024 0.000 2.343 170 V HA -0.221 3.899 4.120 0.001 0.000 0.247 170 V C 1.974 178.148 176.094 0.132 0.000 1.051 170 V CA 1.375 63.671 62.300 -0.006 0.000 1.036 170 V CB -0.668 31.074 31.823 -0.134 0.000 0.654 170 V HN 0.546 nan 8.190 nan 0.000 0.451 171 F N -0.450 119.588 119.950 0.146 0.000 2.074 171 F HA -0.102 4.425 4.527 0.001 0.000 0.293 171 F C 2.029 177.849 175.800 0.033 0.000 1.116 171 F CA 1.697 59.777 58.000 0.133 0.000 1.212 171 F CB -0.121 38.960 39.000 0.136 0.000 0.998 171 F HN 0.026 nan 8.300 nan 0.000 0.471 172 L N -0.169 121.207 121.223 0.256 0.000 2.162 172 L HA 0.195 4.536 4.340 0.001 0.000 0.205 172 L C 2.401 179.290 176.870 0.032 0.000 1.086 172 L CA 1.811 56.727 54.840 0.128 0.000 0.778 172 L CB -1.344 40.906 42.059 0.318 0.000 0.928 172 L HN 0.289 nan 8.230 nan 0.000 0.446 173 G N -1.555 107.319 108.800 0.123 0.000 2.497 173 G HA2 -0.109 3.852 3.960 0.001 0.000 0.210 173 G HA3 -0.109 3.852 3.960 0.001 0.000 0.210 173 G C 1.475 176.417 174.900 0.070 0.000 1.177 173 G CA 0.436 45.646 45.100 0.182 0.000 0.822 173 G HN 0.245 nan 8.290 nan 0.000 0.550 174 L N 1.980 123.206 121.223 0.006 0.000 2.043 174 L HA 0.010 4.351 4.340 0.001 0.000 0.212 174 L C -0.039 176.697 176.870 -0.223 0.000 1.075 174 L CA 2.062 56.852 54.840 -0.083 0.000 0.752 174 L CB -1.012 40.974 42.059 -0.121 0.000 0.891 174 L HN 0.102 nan 8.230 nan 0.000 0.432 175 P HA -0.192 nan 4.420 nan 0.000 0.215 175 P C 1.653 178.748 177.300 -0.342 0.000 1.153 175 P CA 1.792 64.531 63.100 -0.601 0.000 0.853 175 P CB -0.167 31.005 31.700 -0.881 0.000 0.788 176 F N -0.574 119.289 119.950 -0.145 0.000 2.163 176 F HA -0.123 4.404 4.527 0.001 0.000 0.297 176 F C 2.106 177.880 175.800 -0.043 0.000 1.094 176 F CA 0.836 58.788 58.000 -0.081 0.000 1.290 176 F CB -0.914 38.075 39.000 -0.018 0.000 1.017 176 F HN -0.067 nan 8.300 nan 0.000 0.483 177 N N 1.051 119.871 118.700 0.200 0.000 2.069 177 N HA -0.184 4.557 4.740 0.001 0.000 0.191 177 N C 1.774 177.384 175.510 0.167 0.000 1.031 177 N CA 1.351 54.536 53.050 0.226 0.000 0.852 177 N CB -0.255 38.425 38.487 0.321 0.000 1.018 177 N HN 0.187 nan 8.380 nan 0.000 0.423 178 I N 1.343 121.923 120.570 0.017 0.000 2.127 178 I HA -0.296 3.875 4.170 0.001 0.000 0.241 178 I C 2.577 178.503 176.117 -0.318 0.000 1.075 178 I CA 1.082 62.319 61.300 -0.105 0.000 1.334 178 I CB -0.443 37.358 38.000 -0.331 0.000 1.040 178 I HN 0.181 nan 8.210 nan 0.000 0.405 179 A N 0.074 122.745 122.820 -0.249 0.000 1.908 179 A HA -0.225 4.095 4.320 0.001 0.000 0.218 179 A C 2.485 180.003 177.584 -0.111 0.000 1.181 179 A CA 2.342 54.269 52.037 -0.183 0.000 0.627 179 A CB -0.840 18.170 19.000 0.017 0.000 0.818 179 A HN 0.407 nan 8.150 nan 0.000 0.445 180 S N -1.247 114.378 115.700 -0.124 0.000 2.351 180 S HA -0.195 4.275 4.470 0.001 0.000 0.220 180 S C 1.860 176.205 174.600 -0.426 0.000 1.035 180 S CA 1.875 59.932 58.200 -0.238 0.000 1.031 180 S CB -0.626 62.430 63.200 -0.240 0.000 0.928 180 S HN 0.675 nan 8.310 nan 0.000 0.433 181 Y N 1.531 121.597 120.300 -0.389 0.000 2.242 181 Y HA 0.005 4.556 4.550 0.001 0.000 0.291 181 Y C 2.605 178.133 175.900 -0.620 0.000 1.137 181 Y CA 0.562 58.310 58.100 -0.587 0.000 1.181 181 Y CB -0.705 37.280 38.460 -0.792 0.000 0.989 181 Y HN 0.264 nan 8.280 nan 0.000 0.527 182 A N 0.016 122.490 122.820 -0.576 0.000 1.883 182 A HA -0.213 4.108 4.320 0.001 0.000 0.217 182 A C 2.167 179.817 177.584 0.111 0.000 1.186 182 A CA 1.757 53.610 52.037 -0.307 0.000 0.624 182 A CB -1.108 17.531 19.000 -0.601 0.000 0.822 182 A HN 0.408 nan 8.150 nan 0.000 0.444 183 L N -0.682 120.598 121.223 0.095 0.000 2.012 183 L HA -0.162 4.179 4.340 0.001 0.000 0.210 183 L C 2.279 179.121 176.870 -0.047 0.000 1.073 183 L CA 2.259 57.106 54.840 0.011 0.000 0.748 183 L CB -0.816 41.100 42.059 -0.238 0.000 0.891 183 L HN 0.368 nan 8.230 nan 0.000 0.431 184 L N -1.122 120.028 121.223 -0.122 0.000 2.042 184 L HA -0.178 4.163 4.340 0.001 0.000 0.210 184 L C 2.437 179.335 176.870 0.047 0.000 1.076 184 L CA 1.915 56.706 54.840 -0.081 0.000 0.749 184 L CB -0.803 41.172 42.059 -0.139 0.000 0.893 184 L HN 0.150 nan 8.230 nan 0.000 0.432 185 V N -0.344 119.640 119.914 0.116 0.000 2.287 185 V HA -0.376 3.745 4.120 0.001 0.000 0.248 185 V C 2.567 178.713 176.094 0.087 0.000 1.053 185 V CA 2.165 64.570 62.300 0.176 0.000 1.027 185 V CB -1.062 30.870 31.823 0.182 0.000 0.646 185 V HN 0.576 nan 8.190 nan 0.000 0.447 186 H N -0.760 118.348 119.070 0.063 0.000 2.352 186 H HA -0.171 4.386 4.556 0.001 0.000 0.299 186 H C 2.405 177.743 175.328 0.017 0.000 1.097 186 H CA 2.263 58.347 56.048 0.061 0.000 1.311 186 H CB -0.129 29.682 29.762 0.083 0.000 1.377 186 H HN 0.387 nan 8.280 nan 0.000 0.504 187 M N -0.441 119.190 119.600 0.052 0.000 2.086 187 M HA -0.177 4.303 4.480 0.001 0.000 0.261 187 M C 2.517 178.800 176.300 -0.028 0.000 1.067 187 M CA 1.338 56.563 55.300 -0.125 0.000 1.116 187 M CB -0.088 32.237 32.600 -0.460 0.000 1.348 187 M HN 0.137 nan 8.290 nan 0.000 0.407 188 M N 0.032 119.600 119.600 -0.054 0.000 2.117 188 M HA -0.114 4.366 4.480 0.001 0.000 0.262 188 M C 2.518 178.776 176.300 -0.070 0.000 1.065 188 M CA 1.856 57.093 55.300 -0.104 0.000 1.114 188 M CB -1.409 31.060 32.600 -0.217 0.000 1.361 188 M HN 0.374 nan 8.290 nan 0.000 0.408 189 A N -0.305 122.498 122.820 -0.028 0.000 1.902 189 A HA -0.236 4.085 4.320 0.001 0.000 0.217 189 A C 2.140 179.729 177.584 0.009 0.000 1.181 189 A CA 1.961 53.988 52.037 -0.017 0.000 0.623 189 A CB -0.864 18.122 19.000 -0.023 0.000 0.818 189 A HN 0.616 nan 8.150 nan 0.000 0.443 190 Q N -1.010 118.819 119.800 0.049 0.000 2.030 190 Q HA -0.248 4.092 4.340 0.001 0.000 0.204 190 Q C 2.047 178.081 176.000 0.055 0.000 0.986 190 Q CA 1.778 57.627 55.803 0.077 0.000 0.843 190 Q CB -0.177 28.653 28.738 0.154 0.000 0.904 190 Q HN 0.604 nan 8.270 nan 0.000 0.420 191 Q N -0.836 119.000 119.800 0.060 0.000 2.364 191 Q HA -0.095 4.246 4.340 0.001 0.000 0.209 191 Q C 1.492 177.481 176.000 -0.018 0.000 0.977 191 Q CA 0.825 56.642 55.803 0.022 0.000 0.885 191 Q CB 0.046 28.795 28.738 0.019 0.000 0.941 191 Q HN 0.441 nan 8.270 nan 0.000 0.464 192 C N 0.655 119.938 119.300 -0.027 0.000 2.974 192 C HA 0.107 4.568 4.460 0.001 0.000 0.282 192 C C -0.003 174.972 174.990 -0.025 0.000 1.292 192 C CA -0.654 58.339 59.018 -0.041 0.000 1.710 192 C CB -0.330 27.368 27.740 -0.069 0.000 2.036 192 C HN 0.462 nan 8.230 nan 0.000 0.629 193 D N 1.231 121.624 120.400 -0.011 0.000 2.708 193 D HA -0.154 4.486 4.640 0.001 0.000 0.236 193 D C -0.293 176.004 176.300 -0.005 0.000 1.146 193 D CA 0.888 54.885 54.000 -0.005 0.000 0.662 193 D CB -1.029 39.767 40.800 -0.007 0.000 1.059 193 D HN 0.475 nan 8.370 nan 0.000 0.428 194 L N -0.173 121.047 121.223 -0.004 0.000 2.319 194 L HA 0.381 4.722 4.340 0.001 0.000 0.267 194 L C 1.008 177.880 176.870 0.004 0.000 1.011 194 L CA -1.025 53.813 54.840 -0.002 0.000 0.818 194 L CB 1.558 43.612 42.059 -0.007 0.000 1.316 194 L HN -0.232 nan 8.230 nan 0.000 0.432 195 E N 0.848 121.053 120.200 0.008 0.000 2.345 195 E HA 0.288 4.639 4.350 0.001 0.000 0.259 195 E C -0.668 175.928 176.600 -0.006 0.000 1.117 195 E CA -0.468 55.936 56.400 0.007 0.000 0.913 195 E CB 1.837 31.549 29.700 0.020 0.000 1.057 195 E HN 0.334 nan 8.360 nan 0.000 0.432 196 V N -1.021 118.869 119.914 -0.040 0.000 2.546 196 V HA 0.693 4.814 4.120 0.001 0.000 0.284 196 V C 0.613 176.716 176.094 0.015 0.000 1.050 196 V CA -0.034 62.223 62.300 -0.072 0.000 0.981 196 V CB 0.982 32.620 31.823 -0.307 0.000 0.990 196 V HN 0.651 nan 8.190 nan 0.000 0.474 197 G N 3.361 112.201 108.800 0.067 0.000 3.329 197 G HA2 0.336 4.296 3.960 0.001 0.000 0.180 197 G HA3 0.336 4.296 3.960 0.001 0.000 0.180 197 G C -0.538 174.438 174.900 0.127 0.000 1.640 197 G CA -0.377 44.788 45.100 0.107 0.000 1.018 197 G HN 0.728 nan 8.290 nan 0.000 0.581 198 D N -0.163 120.325 120.400 0.147 0.000 2.163 198 D HA 0.379 5.020 4.640 0.001 0.000 0.248 198 D C -1.327 175.124 176.300 0.252 0.000 1.035 198 D CA -0.261 53.834 54.000 0.159 0.000 0.872 198 D CB 2.211 43.051 40.800 0.068 0.000 1.183 198 D HN 0.030 nan 8.370 nan 0.000 0.445 199 F N 2.571 122.615 119.950 0.157 0.000 2.371 199 F HA 0.290 4.817 4.527 0.001 0.000 0.363 199 F C -0.781 175.157 175.800 0.230 0.000 1.122 199 F CA -0.812 57.301 58.000 0.189 0.000 1.129 199 F CB 0.688 39.810 39.000 0.204 0.000 1.173 199 F HN -0.038 nan 8.300 nan 0.000 0.489 200 V N 7.337 126.969 119.914 -0.469 0.000 2.350 200 V HA 0.089 4.210 4.120 0.001 0.000 0.276 200 V C -0.814 174.842 176.094 -0.730 0.000 1.028 200 V CA -0.696 61.331 62.300 -0.455 0.000 0.860 200 V CB 0.742 32.409 31.823 -0.259 0.000 0.990 200 V HN 0.816 nan 8.190 nan 0.000 0.453 201 W N 4.911 125.802 121.300 -0.680 0.000 2.391 201 W HA 0.611 5.272 4.660 0.001 0.000 0.311 201 W C -0.094 176.276 176.519 -0.249 0.000 1.087 201 W CA -0.109 56.955 57.345 -0.467 0.000 1.209 201 W CB 1.462 30.836 29.460 -0.144 0.000 1.273 201 W HN 0.513 nan 8.180 nan 0.000 0.482 202 T N 5.209 119.132 114.554 -1.052 0.000 2.812 202 T HA 0.563 4.913 4.350 0.001 0.000 0.282 202 T C -0.040 173.650 174.700 -1.684 0.000 0.990 202 T CA -0.486 60.995 62.100 -1.033 0.000 0.960 202 T CB 1.256 69.800 68.868 -0.539 0.000 0.948 202 T HN 0.586 nan 8.240 nan 0.000 0.438 203 G N 1.158 109.041 108.800 -1.529 0.000 2.400 203 G HA2 0.616 4.577 3.960 0.001 0.000 0.333 203 G HA3 0.616 4.577 3.960 0.001 0.000 0.333 203 G C 0.513 174.967 174.900 -0.742 0.000 1.143 203 G CA -0.552 43.869 45.100 -1.133 0.000 0.914 203 G HN 0.792 nan 8.290 nan 0.000 0.480 204 G N -0.137 108.318 108.800 -0.575 0.000 3.199 204 G HA2 0.176 4.136 3.960 0.001 0.000 0.184 204 G HA3 0.176 4.136 3.960 0.001 0.000 0.184 204 G C -0.081 174.868 174.900 0.081 0.000 1.974 204 G CA -0.012 44.914 45.100 -0.289 0.000 0.885 204 G HN 0.570 nan 8.290 nan 0.000 0.575 205 D N 1.392 122.010 120.400 0.363 0.000 2.342 205 D HA 0.270 4.910 4.640 0.001 0.000 0.260 205 D C -0.582 175.907 176.300 0.315 0.000 1.278 205 D CA 0.276 54.516 54.000 0.400 0.000 0.910 205 D CB 0.123 41.137 40.800 0.357 0.000 1.079 205 D HN -0.007 nan 8.370 nan 0.000 0.496 206 T N 5.760 120.449 114.554 0.224 0.000 2.791 206 T HA 0.315 4.666 4.350 0.001 0.000 0.288 206 T C -0.257 174.467 174.700 0.040 0.000 0.999 206 T CA -0.769 61.381 62.100 0.083 0.000 0.952 206 T CB 0.798 69.748 68.868 0.135 0.000 0.938 206 T HN 0.444 nan 8.240 nan 0.000 0.444 207 H N 1.868 120.959 119.070 0.035 0.000 2.961 207 H HA 0.613 5.170 4.556 0.001 0.000 0.371 207 H C -1.791 173.508 175.328 -0.048 0.000 1.190 207 H CA -1.309 54.708 56.048 -0.051 0.000 1.138 207 H CB 1.248 30.934 29.762 -0.127 0.000 1.816 207 H HN 0.354 nan 8.280 nan 0.000 0.551 208 L N 2.783 124.035 121.223 0.048 0.000 2.305 208 L HA 0.268 4.608 4.340 0.001 0.000 0.284 208 L C -0.706 176.135 176.870 -0.048 0.000 1.013 208 L CA -0.975 53.903 54.840 0.064 0.000 0.819 208 L CB 1.059 43.135 42.059 0.028 0.000 1.227 208 L HN 0.519 nan 8.230 nan 0.000 0.417 209 Y N 1.860 122.143 120.300 -0.028 0.000 2.610 209 Y HA -0.100 4.451 4.550 0.001 0.000 0.332 209 Y C 1.800 177.597 175.900 -0.171 0.000 1.201 209 Y CA 0.502 58.471 58.100 -0.218 0.000 1.465 209 Y CB 0.958 39.043 38.460 -0.625 0.000 1.283 209 Y HN 0.655 nan 8.280 nan 0.000 0.563 210 S N 1.522 117.223 115.700 0.002 0.000 2.387 210 S HA -0.234 4.236 4.470 0.001 0.000 0.230 210 S C 1.465 176.081 174.600 0.027 0.000 1.035 210 S CA 1.611 59.817 58.200 0.011 0.000 1.014 210 S CB -0.330 62.878 63.200 0.012 0.000 0.836 210 S HN 0.818 nan 8.310 nan 0.000 0.466 211 N N 0.770 119.486 118.700 0.027 0.000 2.421 211 N HA -0.044 4.696 4.740 0.001 0.000 0.201 211 N C 0.237 175.840 175.510 0.155 0.000 1.198 211 N CA 0.377 53.461 53.050 0.056 0.000 0.838 211 N CB -0.747 37.770 38.487 0.049 0.000 1.011 211 N HN 0.587 nan 8.380 nan 0.000 0.463 212 H N -0.928 118.115 119.070 -0.044 0.000 2.592 212 H HA 0.294 4.851 4.556 0.001 0.000 0.279 212 H C 1.062 176.252 175.328 -0.229 0.000 1.089 212 H CA -0.526 55.390 56.048 -0.220 0.000 1.150 212 H CB 0.619 30.261 29.762 -0.200 0.000 1.575 212 H HN 0.038 nan 8.280 nan 0.000 0.547 213 M N 0.579 120.176 119.600 -0.005 0.000 2.132 213 M HA -0.121 4.359 4.480 0.001 0.000 0.263 213 M C 1.250 177.544 176.300 -0.010 0.000 1.065 213 M CA 1.194 56.467 55.300 -0.045 0.000 1.122 213 M CB -0.419 32.198 32.600 0.029 0.000 1.365 213 M HN 0.286 nan 8.290 nan 0.000 0.411 214 D N 0.459 120.873 120.400 0.024 0.000 2.116 214 D HA -0.188 4.453 4.640 0.001 0.000 0.193 214 D C 2.099 178.392 176.300 -0.012 0.000 0.998 214 D CA 1.376 55.402 54.000 0.043 0.000 0.836 214 D CB -0.298 40.508 40.800 0.008 0.000 0.951 214 D HN 0.365 nan 8.370 nan 0.000 0.449 215 Q N -0.223 119.484 119.800 -0.155 0.000 2.079 215 Q HA -0.046 4.295 4.340 0.001 0.000 0.200 215 Q C 2.255 178.201 176.000 -0.090 0.000 0.974 215 Q CA 1.415 57.074 55.803 -0.241 0.000 0.840 215 Q CB -0.433 27.817 28.738 -0.812 0.000 0.898 215 Q HN 0.196 nan 8.270 nan 0.000 0.430 216 T N 0.007 114.477 114.554 -0.141 0.000 2.708 216 T HA -0.146 4.205 4.350 0.001 0.000 0.266 216 T C 1.385 176.040 174.700 -0.074 0.000 1.037 216 T CA 1.318 63.388 62.100 -0.050 0.000 1.146 216 T CB -0.284 68.492 68.868 -0.152 0.000 0.865 216 T HN 0.353 nan 8.240 nan 0.000 0.435 217 H N 0.557 119.635 119.070 0.014 0.000 2.319 217 H HA -0.014 4.542 4.556 0.001 0.000 0.299 217 H C 2.308 177.643 175.328 0.012 0.000 1.092 217 H CA 1.176 57.229 56.048 0.008 0.000 1.302 217 H CB -0.730 29.031 29.762 -0.001 0.000 1.373 217 H HN 0.167 nan 8.280 nan 0.000 0.497 218 L N 1.231 122.528 121.223 0.123 0.000 1.989 218 L HA -0.192 4.148 4.340 0.001 0.000 0.211 218 L C 2.592 179.494 176.870 0.054 0.000 1.071 218 L CA 1.844 56.730 54.840 0.076 0.000 0.749 218 L CB -0.873 41.223 42.059 0.062 0.000 0.890 218 L HN 0.196 nan 8.230 nan 0.000 0.431 219 Q N -0.923 118.926 119.800 0.082 0.000 2.124 219 Q HA -0.194 4.146 4.340 0.001 0.000 0.202 219 Q C 2.286 178.292 176.000 0.011 0.000 0.977 219 Q CA 1.739 57.576 55.803 0.057 0.000 0.850 219 Q CB -0.188 28.648 28.738 0.165 0.000 0.901 219 Q HN 0.610 nan 8.270 nan 0.000 0.429 220 L N 0.583 121.826 121.223 0.034 0.000 2.191 220 L HA -0.156 4.184 4.340 0.001 0.000 0.212 220 L C 2.397 179.275 176.870 0.013 0.000 1.103 220 L CA 1.262 56.114 54.840 0.021 0.000 0.769 220 L CB -0.362 41.717 42.059 0.034 0.000 0.908 220 L HN 0.312 nan 8.230 nan 0.000 0.438 221 S N -0.906 114.803 115.700 0.014 0.000 2.607 221 S HA 0.017 4.488 4.470 0.001 0.000 0.224 221 S C 0.865 175.446 174.600 -0.031 0.000 0.969 221 S CA -0.153 58.050 58.200 0.006 0.000 0.927 221 S CB -0.112 63.100 63.200 0.021 0.000 0.772 221 S HN 0.315 nan 8.310 nan 0.000 0.533 222 R N 1.398 121.838 120.500 -0.100 0.000 2.460 222 R HA 0.422 4.763 4.340 0.001 0.000 0.303 222 R C -0.676 175.527 176.300 -0.162 0.000 0.968 222 R CA -0.618 55.336 56.100 -0.244 0.000 0.889 222 R CB 0.802 30.720 30.300 -0.636 0.000 1.123 222 R HN 0.229 nan 8.270 nan 0.000 0.455 223 E N 3.814 123.992 120.200 -0.036 0.000 2.259 223 E HA 0.165 4.516 4.350 0.001 0.000 0.281 223 E C -2.168 174.516 176.600 0.141 0.000 1.037 223 E CA -2.008 54.431 56.400 0.066 0.000 0.854 223 E CB 1.021 30.784 29.700 0.105 0.000 1.051 223 E HN 0.267 nan 8.360 nan 0.000 0.409 224 P HA -0.009 nan 4.420 nan 0.000 0.266 224 P C -0.028 177.347 177.300 0.125 0.000 1.193 224 P CA 0.285 63.450 63.100 0.109 0.000 0.770 224 P CB 0.630 32.379 31.700 0.082 0.000 0.836 225 R N 2.775 123.346 120.500 0.118 0.000 2.596 225 R HA 0.463 4.804 4.340 0.001 0.000 0.267 225 R C -2.200 174.142 176.300 0.070 0.000 1.026 225 R CA -2.062 54.079 56.100 0.068 0.000 1.087 225 R CB -0.680 29.630 30.300 0.016 0.000 1.132 225 R HN 0.334 nan 8.270 nan 0.000 0.531 226 P HA -0.009 nan 4.420 nan 0.000 0.264 226 P C -0.154 177.203 177.300 0.096 0.000 1.183 226 P CA 0.263 63.404 63.100 0.069 0.000 0.763 226 P CB 0.307 32.040 31.700 0.054 0.000 0.807 227 L N 5.271 126.557 121.223 0.104 0.000 2.514 227 L HA 0.100 4.441 4.340 0.001 0.000 0.280 227 L C -1.257 175.698 176.870 0.140 0.000 1.223 227 L CA -1.256 53.660 54.840 0.125 0.000 0.864 227 L CB -0.419 41.706 42.059 0.110 0.000 1.118 227 L HN 0.361 nan 8.230 nan 0.000 0.494 228 P HA 0.220 nan 4.420 nan 0.000 0.293 228 P C -1.395 175.982 177.300 0.128 0.000 1.304 228 P CA -0.617 62.577 63.100 0.156 0.000 0.767 228 P CB 1.013 32.816 31.700 0.173 0.000 1.247 229 K N 0.065 120.505 120.400 0.066 0.000 2.397 229 K HA 0.482 4.803 4.320 0.001 0.000 0.253 229 K C -1.376 175.174 176.600 -0.084 0.000 0.932 229 K CA -0.910 55.400 56.287 0.038 0.000 0.795 229 K CB 0.665 33.188 32.500 0.039 0.000 1.159 229 K HN 0.294 nan 8.250 nan 0.000 0.424 230 L N 5.292 126.415 121.223 -0.166 0.000 2.305 230 L HA 0.513 4.853 4.340 0.001 0.000 0.281 230 L C -1.147 175.605 176.870 -0.196 0.000 1.085 230 L CA -0.180 54.434 54.840 -0.376 0.000 0.813 230 L CB 0.471 42.084 42.059 -0.742 0.000 1.157 230 L HN 0.606 nan 8.230 nan 0.000 0.436 231 I N 7.001 127.471 120.570 -0.167 0.000 2.389 231 I HA 0.316 4.487 4.170 0.001 0.000 0.288 231 I C -0.162 175.894 176.117 -0.101 0.000 0.999 231 I CA -0.432 60.810 61.300 -0.097 0.000 1.129 231 I CB 1.325 39.277 38.000 -0.080 0.000 1.288 231 I HN 0.545 nan 8.210 nan 0.000 0.444 232 I N 6.451 126.979 120.570 -0.071 0.000 2.297 232 I HA 0.224 4.394 4.170 0.001 0.000 0.291 232 I C 1.198 177.247 176.117 -0.114 0.000 1.033 232 I CA -0.396 60.834 61.300 -0.116 0.000 1.253 232 I CB 0.806 38.799 38.000 -0.011 0.000 1.396 232 I HN 0.506 nan 8.210 nan 0.000 0.476 233 K N 4.754 125.053 120.400 -0.167 0.000 2.439 233 K HA 0.069 4.390 4.320 0.001 0.000 0.197 233 K C 0.637 177.170 176.600 -0.112 0.000 1.041 233 K CA 0.630 56.843 56.287 -0.124 0.000 0.970 233 K CB 0.185 32.605 32.500 -0.134 0.000 0.773 233 K HN 0.478 nan 8.250 nan 0.000 0.479 234 R N 0.478 120.898 120.500 -0.135 0.000 2.594 234 R HA 0.141 4.482 4.340 0.001 0.000 0.265 234 R C -1.704 174.511 176.300 -0.141 0.000 1.070 234 R CA -0.669 55.353 56.100 -0.130 0.000 0.909 234 R CB 1.239 31.448 30.300 -0.152 0.000 1.243 234 R HN -0.236 nan 8.270 nan 0.000 0.455 235 K N 5.132 125.459 120.400 -0.122 0.000 2.266 235 K HA 0.340 4.661 4.320 0.001 0.000 0.274 235 K C -2.387 174.087 176.600 -0.210 0.000 1.090 235 K CA -1.813 54.395 56.287 -0.131 0.000 0.925 235 K CB 1.356 33.817 32.500 -0.065 0.000 1.225 235 K HN 0.380 nan 8.250 nan 0.000 0.458 236 P HA 0.126 nan 4.420 nan 0.000 0.274 236 P C 0.154 177.305 177.300 -0.247 0.000 1.256 236 P CA -0.213 62.650 63.100 -0.394 0.000 0.795 236 P CB 0.711 31.969 31.700 -0.737 0.000 1.038 237 E N -0.713 119.391 120.200 -0.161 0.000 2.427 237 E HA 0.020 4.371 4.350 0.001 0.000 0.196 237 E C 0.354 176.919 176.600 -0.058 0.000 1.028 237 E CA 0.513 56.863 56.400 -0.084 0.000 0.864 237 E CB 0.206 29.879 29.700 -0.046 0.000 0.813 237 E HN 0.513 nan 8.360 nan 0.000 0.514 238 S N -1.293 114.358 115.700 -0.081 0.000 2.636 238 S HA 0.145 4.616 4.470 0.001 0.000 0.268 238 S C 0.319 174.881 174.600 -0.064 0.000 1.159 238 S CA -0.830 57.343 58.200 -0.044 0.000 0.815 238 S CB 0.687 63.923 63.200 0.060 0.000 1.130 238 S HN -0.019 nan 8.310 nan 0.000 0.471 239 I N 0.370 120.850 120.570 -0.151 0.000 2.657 239 I HA 0.111 4.282 4.170 0.001 0.000 0.261 239 I C 0.745 176.779 176.117 -0.138 0.000 1.212 239 I CA 1.328 62.540 61.300 -0.148 0.000 1.453 239 I CB -0.507 37.202 38.000 -0.486 0.000 1.092 239 I HN 0.641 nan 8.210 nan 0.000 0.452 240 F N -0.386 119.679 119.950 0.191 0.000 2.765 240 F HA 0.172 4.699 4.527 0.001 0.000 0.302 240 F C 1.345 177.220 175.800 0.126 0.000 1.111 240 F CA 0.003 58.097 58.000 0.156 0.000 1.359 240 F CB -0.301 38.758 39.000 0.098 0.000 1.097 240 F HN 0.066 nan 8.300 nan 0.000 0.577 241 D N -1.396 119.118 120.400 0.190 0.000 2.462 241 D HA 0.041 4.681 4.640 0.001 0.000 0.221 241 D C -0.160 176.122 176.300 -0.030 0.000 1.173 241 D CA 0.027 54.064 54.000 0.061 0.000 0.831 241 D CB -0.059 40.725 40.800 -0.027 0.000 1.001 241 D HN 0.132 nan 8.370 nan 0.000 0.499 242 Y N 1.254 121.609 120.300 0.092 0.000 2.397 242 Y HA 0.204 4.754 4.550 0.001 0.000 0.335 242 Y C 1.336 177.314 175.900 0.131 0.000 1.213 242 Y CA 0.181 58.335 58.100 0.091 0.000 1.391 242 Y CB 0.855 39.444 38.460 0.215 0.000 1.293 242 Y HN -0.410 nan 8.280 nan 0.000 0.557 243 R N 1.935 122.568 120.500 0.222 0.000 2.803 243 R HA 0.213 4.554 4.340 0.001 0.000 0.276 243 R C 0.455 176.930 176.300 0.291 0.000 0.978 243 R CA -0.853 55.390 56.100 0.238 0.000 0.939 243 R CB 1.058 31.439 30.300 0.135 0.000 1.179 243 R HN 0.740 nan 8.270 nan 0.000 0.472 244 F N 2.953 123.021 119.950 0.197 0.000 2.063 244 F HA -0.273 4.255 4.527 0.001 0.000 0.298 244 F C 2.315 178.194 175.800 0.132 0.000 1.109 244 F CA 2.218 60.294 58.000 0.127 0.000 1.212 244 F CB 0.186 39.145 39.000 -0.068 0.000 0.973 244 F HN 0.635 nan 8.300 nan 0.000 0.480 245 E N -0.292 120.010 120.200 0.171 0.000 2.401 245 E HA -0.223 4.127 4.350 0.001 0.000 0.199 245 E C 1.179 177.687 176.600 -0.153 0.000 1.023 245 E CA 1.328 57.742 56.400 0.024 0.000 0.859 245 E CB -0.863 28.902 29.700 0.109 0.000 0.780 245 E HN 0.480 nan 8.360 nan 0.000 0.523 246 D N 0.314 120.542 120.400 -0.286 0.000 2.310 246 D HA -0.024 4.616 4.640 0.001 0.000 0.212 246 D C -0.164 175.713 176.300 -0.705 0.000 0.965 246 D CA 0.646 54.318 54.000 -0.547 0.000 0.879 246 D CB -0.187 40.175 40.800 -0.730 0.000 0.921 246 D HN 0.211 nan 8.370 nan 0.000 0.510 247 F N 0.430 120.237 119.950 -0.238 0.000 2.458 247 F HA 0.359 4.887 4.527 0.001 0.000 0.336 247 F C 0.558 176.167 175.800 -0.319 0.000 1.114 247 F CA -0.940 56.877 58.000 -0.306 0.000 0.987 247 F CB 1.805 40.564 39.000 -0.402 0.000 1.130 247 F HN -0.355 nan 8.300 nan 0.000 0.458 248 E N 3.635 123.766 120.200 -0.114 0.000 2.292 248 E HA 0.451 4.802 4.350 0.001 0.000 0.272 248 E C -1.773 174.722 176.600 -0.175 0.000 0.881 248 E CA -0.725 55.596 56.400 -0.132 0.000 0.754 248 E CB 1.850 31.492 29.700 -0.097 0.000 1.201 248 E HN 0.430 nan 8.360 nan 0.000 0.425 249 I N 3.301 123.767 120.570 -0.173 0.000 2.354 249 I HA 0.319 4.490 4.170 0.001 0.000 0.292 249 I C 0.104 176.181 176.117 -0.067 0.000 0.989 249 I CA -0.378 60.810 61.300 -0.188 0.000 1.188 249 I CB 1.156 39.007 38.000 -0.248 0.000 1.342 249 I HN 0.637 nan 8.210 nan 0.000 0.457 250 E N 3.037 123.212 120.200 -0.041 0.000 2.202 250 E HA 0.543 4.894 4.350 0.001 0.000 0.272 250 E C 0.473 177.105 176.600 0.054 0.000 0.951 250 E CA -0.474 55.932 56.400 0.009 0.000 0.813 250 E CB 1.679 31.379 29.700 -0.000 0.000 1.151 250 E HN 0.828 nan 8.360 nan 0.000 0.398 251 G N 2.006 110.847 108.800 0.069 0.000 2.221 251 G HA2 -0.307 3.654 3.960 0.001 0.000 0.265 251 G HA3 -0.307 3.654 3.960 0.001 0.000 0.265 251 G C -0.610 174.375 174.900 0.141 0.000 1.041 251 G CA 0.305 45.452 45.100 0.079 0.000 0.807 251 G HN 0.448 nan 8.290 nan 0.000 0.502 252 Y N 1.122 121.422 120.300 -0.000 0.000 2.452 252 Y HA 0.525 5.075 4.550 0.001 0.000 0.348 252 Y C 0.103 176.000 175.900 -0.006 0.000 0.985 252 Y CA -1.459 56.642 58.100 0.002 0.000 1.214 252 Y CB 1.341 39.801 38.460 0.001 0.000 1.136 252 Y HN 0.132 nan 8.280 nan 0.000 0.523 253 D N 8.719 128.957 120.400 -0.270 0.000 2.607 253 D HA 0.283 4.924 4.640 0.001 0.000 0.318 253 D C -2.917 173.142 176.300 -0.403 0.000 1.212 253 D CA -2.013 51.817 54.000 -0.284 0.000 0.861 253 D CB 0.566 41.282 40.800 -0.140 0.000 1.064 253 D HN 0.257 nan 8.370 nan 0.000 0.500 254 P HA 0.095 nan 4.420 nan 0.000 0.274 254 P C 0.090 177.232 177.300 -0.262 0.000 1.237 254 P CA -0.233 62.574 63.100 -0.487 0.000 0.793 254 P CB 0.874 32.154 31.700 -0.699 0.000 0.977 255 H N 0.680 119.652 119.070 -0.163 0.000 2.836 255 H HA 0.096 4.653 4.556 0.001 0.000 0.368 255 H C -1.742 173.533 175.328 -0.089 0.000 1.164 255 H CA -0.771 55.220 56.048 -0.094 0.000 1.425 255 H CB -0.587 29.144 29.762 -0.052 0.000 1.414 255 H HN 0.298 nan 8.280 nan 0.000 0.614 256 P HA -0.041 nan 4.420 nan 0.000 0.267 256 P C 0.364 177.685 177.300 0.036 0.000 1.200 256 P CA -0.005 63.116 63.100 0.035 0.000 0.772 256 P CB 0.269 31.995 31.700 0.044 0.000 0.855 257 G N 2.296 111.108 108.800 0.021 0.000 2.464 257 G HA2 0.221 4.182 3.960 0.001 0.000 0.231 257 G HA3 0.221 4.182 3.960 0.001 0.000 0.231 257 G C -0.452 174.488 174.900 0.066 0.000 1.267 257 G CA -0.229 44.887 45.100 0.026 0.000 0.863 257 G HN 0.438 nan 8.290 nan 0.000 0.559 258 I N 0.918 121.547 120.570 0.098 0.000 2.439 258 I HA 0.252 4.423 4.170 0.001 0.000 0.285 258 I C 0.160 176.395 176.117 0.197 0.000 1.021 258 I CA -0.801 60.596 61.300 0.161 0.000 1.091 258 I CB 2.040 40.208 38.000 0.280 0.000 1.242 258 I HN 0.497 nan 8.210 nan 0.000 0.439 259 K N 5.544 126.012 120.400 0.114 0.000 2.270 259 K HA 0.739 5.059 4.320 0.001 0.000 0.276 259 K C -0.728 175.885 176.600 0.021 0.000 1.023 259 K CA -0.134 56.207 56.287 0.091 0.000 0.955 259 K CB 1.131 33.665 32.500 0.056 0.000 0.975 259 K HN 0.736 nan 8.250 nan 0.000 0.471 260 A N 4.835 127.661 122.820 0.009 0.000 2.455 260 A HA 0.578 4.899 4.320 0.001 0.000 0.300 260 A C -2.705 174.858 177.584 -0.036 0.000 1.040 260 A CA -1.439 50.489 52.037 -0.181 0.000 0.697 260 A CB 1.302 19.903 19.000 -0.665 0.000 1.265 260 A HN 0.728 nan 8.150 nan 0.000 0.407 261 P HA 0.638 nan 4.420 nan 0.000 0.284 261 P C -0.571 176.807 177.300 0.130 0.000 1.287 261 P CA -0.401 62.744 63.100 0.076 0.000 0.824 261 P CB 1.518 33.247 31.700 0.049 0.000 1.180 262 V N -3.280 116.656 119.914 0.036 0.000 2.864 262 V HA 0.877 4.998 4.120 0.001 0.000 0.314 262 V C -0.125 175.937 176.094 -0.055 0.000 1.073 262 V CA -1.233 61.039 62.300 -0.046 0.000 0.956 262 V CB 1.023 32.817 31.823 -0.048 0.000 1.023 262 V HN 0.791 nan 8.190 nan 0.000 0.435 263 A N 4.188 126.956 122.820 -0.088 0.000 2.287 263 A HA 0.892 5.212 4.320 0.001 0.000 0.273 263 A C 0.050 177.607 177.584 -0.045 0.000 1.091 263 A CA -0.338 51.671 52.037 -0.047 0.000 0.817 263 A CB 0.437 19.420 19.000 -0.028 0.000 1.069 263 A HN 1.581 nan 8.150 nan 0.000 0.492 264 I N 0.000 120.551 120.570 -0.032 0.000 2.984 264 I HA 0.000 4.171 4.170 0.001 0.000 0.288 264 I CA 0.000 61.278 61.300 -0.037 0.000 1.566 264 I CB 0.000 37.971 38.000 -0.048 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494