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 1kce_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 0.000 176.648 176.600 0.080 0.000 0.988 2 K CA 0.000 56.340 56.287 0.089 0.000 0.838 2 K CB 0.000 32.535 32.500 0.059 0.000 1.064 3 Q N 0.068 119.922 119.800 0.090 0.000 2.124 3 Q HA -0.096 4.245 4.340 0.002 0.000 0.202 3 Q C 1.644 177.712 176.000 0.114 0.000 0.977 3 Q CA 2.067 57.893 55.803 0.038 0.000 0.850 3 Q CB -0.322 28.316 28.738 -0.168 0.000 0.901 3 Q HN 0.424 nan 8.270 nan 0.000 0.429 4 Y N 0.641 120.984 120.300 0.071 0.000 2.163 4 Y HA -0.130 4.421 4.550 0.001 0.000 0.288 4 Y C 1.596 177.478 175.900 -0.030 0.000 1.136 4 Y CA 1.284 59.390 58.100 0.009 0.000 1.147 4 Y CB -0.122 38.339 38.460 0.003 0.000 0.987 4 Y HN 0.025 nan 8.280 nan 0.000 0.509 5 L N -0.045 121.145 121.223 -0.054 0.000 2.131 5 L HA -0.191 4.150 4.340 0.002 0.000 0.210 5 L C 2.259 179.047 176.870 -0.136 0.000 1.092 5 L CA 1.605 56.363 54.840 -0.136 0.000 0.759 5 L CB -0.499 41.556 42.059 -0.005 0.000 0.903 5 L HN 0.286 nan 8.230 nan 0.000 0.435 6 E N -0.072 120.082 120.200 -0.076 0.000 2.106 6 E HA -0.232 4.118 4.350 0.002 0.000 0.192 6 E C 2.067 178.599 176.600 -0.114 0.000 0.984 6 E CA 0.834 57.198 56.400 -0.059 0.000 0.806 6 E CB -0.059 29.636 29.700 -0.009 0.000 0.750 6 E HN 0.254 nan 8.360 nan 0.000 0.458 7 L N 0.695 121.808 121.223 -0.184 0.000 2.017 7 L HA -0.162 4.179 4.340 0.002 0.000 0.208 7 L C 2.107 178.796 176.870 -0.302 0.000 1.073 7 L CA 1.714 56.361 54.840 -0.322 0.000 0.745 7 L CB -0.323 41.511 42.059 -0.376 0.000 0.894 7 L HN 0.132 nan 8.230 nan 0.000 0.432 8 M N -1.152 118.241 119.600 -0.345 0.000 2.080 8 M HA -0.268 4.213 4.480 0.002 0.000 0.260 8 M C 2.360 178.557 176.300 -0.172 0.000 1.068 8 M CA 2.085 57.215 55.300 -0.283 0.000 1.109 8 M CB -0.497 31.907 32.600 -0.327 0.000 1.342 8 M HN 0.339 nan 8.290 nan 0.000 0.405 9 Q N 0.819 120.537 119.800 -0.138 0.000 2.124 9 Q HA -0.161 4.180 4.340 0.002 0.000 0.202 9 Q C 1.831 177.796 176.000 -0.058 0.000 0.977 9 Q CA 1.753 57.513 55.803 -0.072 0.000 0.850 9 Q CB -0.209 28.501 28.738 -0.046 0.000 0.901 9 Q HN 0.386 nan 8.270 nan 0.000 0.429 10 K N -0.949 119.401 120.400 -0.083 0.000 2.057 10 K HA -0.090 4.231 4.320 0.002 0.000 0.206 10 K C 1.792 178.358 176.600 -0.056 0.000 1.050 10 K CA 1.347 57.597 56.287 -0.062 0.000 0.935 10 K CB 0.006 32.454 32.500 -0.087 0.000 0.715 10 K HN 0.144 nan 8.250 nan 0.000 0.439 11 V N 1.884 121.747 119.914 -0.086 0.000 2.343 11 V HA -0.257 3.864 4.120 0.002 0.000 0.247 11 V C 2.318 178.398 176.094 -0.023 0.000 1.051 11 V CA 1.592 63.860 62.300 -0.052 0.000 1.036 11 V CB -0.379 31.404 31.823 -0.066 0.000 0.654 11 V HN 0.312 nan 8.190 nan 0.000 0.451 12 L N -0.337 120.869 121.223 -0.029 0.000 2.093 12 L HA -0.137 4.204 4.340 0.002 0.000 0.208 12 L C 2.295 179.178 176.870 0.021 0.000 1.085 12 L CA 1.383 56.227 54.840 0.006 0.000 0.755 12 L CB -0.620 41.449 42.059 0.017 0.000 0.904 12 L HN 0.318 nan 8.230 nan 0.000 0.435 13 D N 0.101 120.507 120.400 0.010 0.000 2.123 13 D HA -0.133 4.508 4.640 0.002 0.000 0.200 13 D C 1.363 177.673 176.300 0.016 0.000 0.976 13 D CA 1.238 55.247 54.000 0.015 0.000 0.831 13 D CB 0.127 40.933 40.800 0.010 0.000 0.974 13 D HN 0.554 nan 8.370 nan 0.000 0.469 14 E N -0.269 119.940 120.200 0.014 0.000 2.758 14 E HA 0.337 4.688 4.350 0.002 0.000 0.215 14 E C 0.684 177.298 176.600 0.025 0.000 0.985 14 E CA -0.411 56.002 56.400 0.020 0.000 1.102 14 E CB 0.569 30.284 29.700 0.024 0.000 1.042 14 E HN -0.042 nan 8.360 nan 0.000 0.480 15 G N 0.829 109.641 108.800 0.020 0.000 2.503 15 G HA2 0.346 4.307 3.960 0.002 0.000 0.257 15 G HA3 0.346 4.307 3.960 0.002 0.000 0.257 15 G C -0.351 174.561 174.900 0.021 0.000 1.214 15 G CA -0.062 45.052 45.100 0.025 0.000 0.839 15 G HN 0.015 nan 8.290 nan 0.000 0.559 16 T N 1.398 115.964 114.554 0.020 0.000 2.859 16 T HA 0.317 4.668 4.350 0.002 0.000 0.281 16 T C 0.103 174.804 174.700 0.000 0.000 1.005 16 T CA -0.376 61.730 62.100 0.010 0.000 1.025 16 T CB 1.576 70.448 68.868 0.007 0.000 0.977 16 T HN 0.482 nan 8.240 nan 0.000 0.458 17 Q N 2.218 122.017 119.800 -0.003 0.000 2.297 17 Q HA 0.278 4.619 4.340 0.002 0.000 0.267 17 Q C -0.362 175.626 176.000 -0.020 0.000 1.006 17 Q CA 0.381 56.178 55.803 -0.010 0.000 0.896 17 Q CB 0.771 29.507 28.738 -0.004 0.000 1.186 17 Q HN 0.370 nan 8.270 nan 0.000 0.392 18 K N 2.270 122.648 120.400 -0.036 0.000 2.426 18 K HA 0.341 4.662 4.320 0.002 0.000 0.251 18 K C -0.971 175.599 176.600 -0.050 0.000 0.941 18 K CA -0.746 55.513 56.287 -0.046 0.000 0.808 18 K CB 1.729 34.190 32.500 -0.064 0.000 1.265 18 K HN 0.506 nan 8.250 nan 0.000 0.432 19 N N 1.232 119.910 118.700 -0.036 0.000 2.445 19 N HA 0.171 4.912 4.740 0.002 0.000 0.264 19 N C -1.181 174.310 175.510 -0.032 0.000 1.227 19 N CA -0.126 52.911 53.050 -0.021 0.000 0.963 19 N CB 0.743 39.225 38.487 -0.008 0.000 1.188 19 N HN 0.560 nan 8.380 nan 0.000 0.491 20 D N -1.243 119.152 120.400 -0.008 0.000 2.626 20 D HA 0.144 4.785 4.640 0.002 0.000 0.278 20 D C 0.318 176.644 176.300 0.044 0.000 1.211 20 D CA -0.674 53.324 54.000 -0.004 0.000 0.903 20 D CB 1.082 41.858 40.800 -0.041 0.000 1.408 20 D HN 0.416 nan 8.370 nan 0.000 0.454 21 R N -0.360 120.176 120.500 0.061 0.000 2.113 21 R HA -0.198 4.143 4.340 0.002 0.000 0.244 21 R C 1.785 178.146 176.300 0.101 0.000 1.142 21 R CA 2.841 58.992 56.100 0.085 0.000 0.953 21 R CB -0.778 29.587 30.300 0.108 0.000 0.860 21 R HN 0.678 nan 8.270 nan 0.000 0.438 22 T N -3.297 111.337 114.554 0.133 0.000 3.118 22 T HA 0.114 4.465 4.350 0.002 0.000 0.260 22 T C 1.337 176.090 174.700 0.089 0.000 1.139 22 T CA 0.783 62.958 62.100 0.124 0.000 1.085 22 T CB 0.084 69.039 68.868 0.145 0.000 0.934 22 T HN 0.537 nan 8.240 nan 0.000 0.518 23 G N 0.407 109.256 108.800 0.083 0.000 2.155 23 G HA2 -0.315 3.646 3.960 0.002 0.000 0.257 23 G HA3 -0.315 3.646 3.960 0.002 0.000 0.257 23 G C 0.797 175.735 174.900 0.063 0.000 0.983 23 G CA 0.721 45.856 45.100 0.058 0.000 0.676 23 G HN 0.579 nan 8.290 nan 0.000 0.528 24 T N -0.248 114.368 114.554 0.103 0.000 2.852 24 T HA 0.449 4.800 4.350 0.002 0.000 0.256 24 T C 1.586 176.350 174.700 0.106 0.000 1.038 24 T CA 1.634 63.803 62.100 0.115 0.000 1.141 24 T CB -0.001 68.980 68.868 0.188 0.000 0.869 24 T HN 2.189 nan 8.240 nan 0.000 0.439 25 G N 1.406 110.265 108.800 0.099 0.000 2.784 25 G HA2 0.210 4.171 3.960 0.002 0.000 0.686 25 G HA3 0.210 4.171 3.960 0.002 0.000 0.686 25 G C -0.303 174.584 174.900 -0.020 0.000 1.156 25 G CA -0.584 44.531 45.100 0.025 0.000 0.757 25 G HN 0.783 nan 8.290 nan 0.000 0.642 26 T N -0.995 113.496 114.554 -0.105 0.000 2.841 26 T HA 0.791 5.142 4.350 0.002 0.000 0.296 26 T C -0.450 174.202 174.700 -0.081 0.000 1.166 26 T CA -0.988 61.007 62.100 -0.175 0.000 1.007 26 T CB 2.265 70.903 68.868 -0.384 0.000 1.253 26 T HN 1.160 nan 8.240 nan 0.000 0.511 27 L N 1.852 123.048 121.223 -0.045 0.000 2.313 27 L HA 0.711 5.052 4.340 0.002 0.000 0.283 27 L C -0.342 176.539 176.870 0.019 0.000 1.013 27 L CA -0.530 54.306 54.840 -0.006 0.000 0.816 27 L CB 1.633 43.696 42.059 0.007 0.000 1.236 27 L HN 0.972 nan 8.230 nan 0.000 0.419 28 S N 5.128 120.844 115.700 0.027 0.000 2.549 28 S HA 0.753 5.224 4.470 0.002 0.000 0.280 28 S C -0.795 173.853 174.600 0.080 0.000 1.109 28 S CA -0.676 57.566 58.200 0.070 0.000 0.905 28 S CB 1.687 64.921 63.200 0.056 0.000 1.081 28 S HN 0.530 nan 8.310 nan 0.000 0.477 29 I N 0.373 121.011 120.570 0.114 0.000 3.002 29 I HA 0.811 4.982 4.170 0.002 0.000 0.310 29 I C -1.670 174.586 176.117 0.231 0.000 1.087 29 I CA -1.121 60.258 61.300 0.132 0.000 1.017 29 I CB 1.996 40.044 38.000 0.081 0.000 1.226 29 I HN 0.601 nan 8.210 nan 0.000 0.443 30 F N 2.895 122.869 119.950 0.040 0.000 2.499 30 F HA 0.764 5.292 4.527 0.001 0.000 0.333 30 F C 0.195 176.015 175.800 0.033 0.000 1.138 30 F CA -0.198 57.823 58.000 0.034 0.000 0.945 30 F CB 1.301 40.315 39.000 0.024 0.000 1.181 30 F HN 0.981 nan 8.300 nan 0.000 0.435 31 G N 4.127 112.656 108.800 -0.451 0.000 3.439 31 G HA2 0.140 4.101 3.960 0.002 0.000 0.684 31 G HA3 0.140 4.101 3.960 0.002 0.000 0.684 31 G C -1.704 173.139 174.900 -0.095 0.000 1.005 31 G CA -0.225 44.621 45.100 -0.423 0.000 0.837 31 G HN 1.390 nan 8.290 nan 0.000 0.470 32 H N 0.710 119.650 119.070 -0.216 0.000 3.064 32 H HA 0.764 5.321 4.556 0.002 0.000 0.352 32 H C -0.840 174.420 175.328 -0.113 0.000 1.260 32 H CA -0.304 55.697 56.048 -0.078 0.000 1.160 32 H CB 1.987 31.798 29.762 0.081 0.000 1.879 32 H HN 0.782 nan 8.280 nan 0.000 0.544 33 Q N 4.359 123.788 119.800 -0.618 0.000 2.284 33 Q HA 0.522 4.863 4.340 0.002 0.000 0.269 33 Q C -1.667 174.116 176.000 -0.362 0.000 1.026 33 Q CA -0.934 54.656 55.803 -0.355 0.000 0.831 33 Q CB 1.700 30.260 28.738 -0.296 0.000 1.322 33 Q HN 0.726 nan 8.270 nan 0.000 0.419 34 M N 1.417 120.958 119.600 -0.098 0.000 2.550 34 M HA 0.675 5.156 4.480 0.002 0.000 0.292 34 M C -1.385 174.753 176.300 -0.270 0.000 1.221 34 M CA -1.048 54.144 55.300 -0.180 0.000 0.873 34 M CB 2.788 35.328 32.600 -0.100 0.000 1.727 34 M HN 0.525 nan 8.290 nan 0.000 0.459 35 R N 1.411 121.656 120.500 -0.426 0.000 2.686 35 R HA 0.755 5.096 4.340 0.002 0.000 0.286 35 R C -2.251 173.744 176.300 -0.508 0.000 0.969 35 R CA -0.426 55.471 56.100 -0.339 0.000 0.898 35 R CB 1.758 31.942 30.300 -0.194 0.000 1.183 35 R HN 0.783 nan 8.270 nan 0.000 0.456 36 F N 2.669 122.637 119.950 0.031 0.000 2.460 36 F HA 0.292 4.820 4.527 0.002 0.000 0.341 36 F C 0.256 176.104 175.800 0.080 0.000 1.130 36 F CA -0.994 57.050 58.000 0.073 0.000 0.962 36 F CB 1.573 40.653 39.000 0.133 0.000 1.171 36 F HN 0.390 nan 8.300 nan 0.000 0.436 37 N N 3.586 122.399 118.700 0.189 0.000 2.402 37 N HA 0.074 4.815 4.740 0.002 0.000 0.252 37 N C 0.686 176.293 175.510 0.162 0.000 1.118 37 N CA -0.080 53.054 53.050 0.141 0.000 0.945 37 N CB 0.792 39.331 38.487 0.088 0.000 1.147 37 N HN 0.552 nan 8.380 nan 0.000 0.495 38 L N 2.990 124.308 121.223 0.158 0.000 2.265 38 L HA -0.073 4.268 4.340 0.002 0.000 0.215 38 L C 2.129 179.090 176.870 0.152 0.000 1.117 38 L CA 1.292 56.224 54.840 0.153 0.000 0.782 38 L CB -0.523 41.593 42.059 0.094 0.000 0.914 38 L HN 0.639 nan 8.230 nan 0.000 0.441 39 Q N -0.853 119.016 119.800 0.113 0.000 2.369 39 Q HA -0.128 4.213 4.340 0.002 0.000 0.206 39 Q C 1.175 177.239 176.000 0.107 0.000 0.963 39 Q CA 0.831 56.697 55.803 0.104 0.000 0.894 39 Q CB -0.012 28.772 28.738 0.076 0.000 0.965 39 Q HN 0.531 nan 8.270 nan 0.000 0.475 40 D N 0.166 120.631 120.400 0.110 0.000 2.277 40 D HA 0.075 4.716 4.640 0.002 0.000 0.208 40 D C 0.861 177.226 176.300 0.110 0.000 0.962 40 D CA 0.948 55.008 54.000 0.100 0.000 0.865 40 D CB 0.516 41.375 40.800 0.099 0.000 0.939 40 D HN 0.278 nan 8.370 nan 0.000 0.510 41 G N -0.324 108.557 108.800 0.135 0.000 2.353 41 G HA2 0.069 4.030 3.960 0.002 0.000 0.308 41 G HA3 0.069 4.030 3.960 0.002 0.000 0.308 41 G C -1.629 173.371 174.900 0.166 0.000 1.418 41 G CA -1.124 44.062 45.100 0.144 0.000 0.966 41 G HN -0.002 nan 8.290 nan 0.000 0.638 42 F N 3.305 123.255 119.950 0.000 0.000 2.472 42 F HA 0.525 5.052 4.527 0.001 0.000 0.364 42 F C -1.237 174.502 175.800 -0.102 0.000 1.090 42 F CA -2.217 55.744 58.000 -0.065 0.000 1.188 42 F CB 1.321 40.221 39.000 -0.167 0.000 1.105 42 F HN 0.179 nan 8.300 nan 0.000 0.536 43 P HA 0.026 nan 4.420 nan 0.000 0.235 43 P C -0.883 176.025 177.300 -0.654 0.000 1.765 43 P CA 0.090 62.854 63.100 -0.560 0.000 1.034 43 P CB 0.102 31.396 31.700 -0.676 0.000 1.984 44 L N 3.372 124.346 121.223 -0.413 0.000 2.287 44 L HA 0.265 4.606 4.340 0.002 0.000 0.287 44 L C -0.099 176.662 176.870 -0.182 0.000 1.022 44 L CA -0.837 53.797 54.840 -0.344 0.000 0.814 44 L CB 1.776 43.647 42.059 -0.314 0.000 1.217 44 L HN -0.142 nan 8.230 nan 0.000 0.420 45 V N 4.560 124.346 119.914 -0.213 0.000 2.625 45 V HA -0.032 4.089 4.120 0.002 0.000 0.305 45 V C 1.522 177.688 176.094 0.120 0.000 1.055 45 V CA 1.360 63.587 62.300 -0.122 0.000 1.209 45 V CB 0.589 32.227 31.823 -0.309 0.000 0.877 45 V HN 1.032 nan 8.190 nan 0.000 0.489 46 T N -0.588 114.060 114.554 0.156 0.000 2.990 46 T HA -0.058 4.293 4.350 0.002 0.000 0.250 46 T C 1.487 176.312 174.700 0.207 0.000 1.041 46 T CA 0.515 62.743 62.100 0.214 0.000 1.010 46 T CB -0.098 68.889 68.868 0.198 0.000 1.003 46 T HN 0.759 nan 8.240 nan 0.000 0.499 47 T N 0.517 115.164 114.554 0.155 0.000 3.163 47 T HA 0.141 4.492 4.350 0.002 0.000 0.260 47 T C 0.435 175.178 174.700 0.072 0.000 1.156 47 T CA 0.187 62.336 62.100 0.081 0.000 1.072 47 T CB -0.651 68.222 68.868 0.009 0.000 0.937 47 T HN 0.840 nan 8.240 nan 0.000 0.528 48 K N -0.153 120.301 120.400 0.089 0.000 2.578 48 K HA 0.400 4.721 4.320 0.002 0.000 0.269 48 K C -1.234 175.406 176.600 0.068 0.000 0.941 48 K CA -1.150 55.180 56.287 0.071 0.000 0.847 48 K CB 1.552 34.065 32.500 0.021 0.000 1.397 48 K HN -0.026 nan 8.250 nan 0.000 0.422 49 R N 2.523 123.058 120.500 0.060 0.000 2.370 49 R HA 0.225 4.566 4.340 0.002 0.000 0.309 49 R C -1.076 175.301 176.300 0.129 0.000 1.059 49 R CA -0.227 55.916 56.100 0.072 0.000 0.981 49 R CB 0.161 30.477 30.300 0.026 0.000 0.972 49 R HN 0.685 nan 8.270 nan 0.000 0.437 50 C N 3.675 123.104 119.300 0.215 0.000 2.397 50 C HA 0.297 4.758 4.460 0.002 0.000 0.343 50 C C 0.100 175.202 174.990 0.186 0.000 1.188 50 C CA -0.622 58.476 59.018 0.134 0.000 1.992 50 C CB 0.996 28.733 27.740 -0.006 0.000 2.358 50 C HN 0.863 nan 8.230 nan 0.000 0.518 51 H N 2.409 121.485 119.070 0.010 0.000 2.724 51 H HA 0.233 4.790 4.556 0.001 0.000 0.278 51 H C 0.706 175.969 175.328 -0.110 0.000 1.159 51 H CA -0.755 55.297 56.048 0.008 0.000 1.254 51 H CB 0.518 30.320 29.762 0.067 0.000 1.412 51 H HN 0.670 nan 8.280 nan 0.000 0.488 52 L N 4.716 126.035 121.223 0.160 0.000 2.187 52 L HA -0.145 4.196 4.340 0.002 0.000 0.213 52 L C 2.608 179.530 176.870 0.087 0.000 1.100 52 L CA 1.313 56.135 54.840 -0.031 0.000 0.765 52 L CB -0.633 41.375 42.059 -0.086 0.000 0.904 52 L HN 0.659 nan 8.230 nan 0.000 0.437 53 R N -1.241 119.570 120.500 0.518 0.000 2.096 53 R HA -0.177 4.164 4.340 0.002 0.000 0.240 53 R C 2.225 178.548 176.300 0.038 0.000 1.139 53 R CA 1.945 58.358 56.100 0.522 0.000 0.952 53 R CB -0.248 30.922 30.300 1.449 0.000 0.854 53 R HN 0.401 nan 8.270 nan 0.000 0.436 54 S N 0.369 115.707 115.700 -0.603 0.000 2.387 54 S HA -0.043 4.428 4.470 0.002 0.000 0.226 54 S C 1.894 176.415 174.600 -0.131 0.000 1.026 54 S CA 0.886 58.902 58.200 -0.307 0.000 0.972 54 S CB -0.083 62.937 63.200 -0.300 0.000 0.814 54 S HN 0.261 nan 8.310 nan 0.000 0.477 55 I N 1.459 121.814 120.570 -0.358 0.000 2.142 55 I HA -0.196 3.975 4.170 0.002 0.000 0.240 55 I C 2.044 178.040 176.117 -0.202 0.000 1.078 55 I CA 1.284 62.355 61.300 -0.382 0.000 1.343 55 I CB -0.435 37.214 38.000 -0.585 0.000 1.046 55 I HN 0.240 nan 8.210 nan 0.000 0.405 56 I N -0.099 120.362 120.570 -0.182 0.000 2.142 56 I HA -0.325 3.845 4.170 0.002 0.000 0.240 56 I C 2.659 178.732 176.117 -0.074 0.000 1.078 56 I CA 1.401 62.590 61.300 -0.185 0.000 1.343 56 I CB -0.762 37.157 38.000 -0.134 0.000 1.046 56 I HN 0.306 nan 8.210 nan 0.000 0.405 57 H N 0.385 119.496 119.070 0.068 0.000 2.387 57 H HA -0.187 4.370 4.556 0.002 0.000 0.299 57 H C 2.115 177.522 175.328 0.130 0.000 1.090 57 H CA 1.576 57.700 56.048 0.125 0.000 1.332 57 H CB -0.172 29.567 29.762 -0.040 0.000 1.386 57 H HN 0.471 nan 8.280 nan 0.000 0.516 58 E N 0.493 120.746 120.200 0.088 0.000 2.110 58 E HA -0.141 4.210 4.350 0.002 0.000 0.193 58 E C 2.212 178.649 176.600 -0.270 0.000 0.988 58 E CA 0.533 56.895 56.400 -0.063 0.000 0.804 58 E CB 0.019 29.680 29.700 -0.064 0.000 0.745 58 E HN 0.182 nan 8.360 nan 0.000 0.458 59 L N 0.889 122.025 121.223 -0.145 0.000 2.056 59 L HA -0.120 4.220 4.340 0.002 0.000 0.207 59 L C 2.173 179.118 176.870 0.125 0.000 1.078 59 L CA 1.424 56.242 54.840 -0.036 0.000 0.749 59 L CB -0.327 41.713 42.059 -0.032 0.000 0.901 59 L HN 0.190 nan 8.230 nan 0.000 0.433 60 L N -2.139 119.181 121.223 0.162 0.000 2.083 60 L HA -0.220 4.121 4.340 0.002 0.000 0.209 60 L C 2.374 179.352 176.870 0.180 0.000 1.083 60 L CA 1.405 56.379 54.840 0.224 0.000 0.752 60 L CB -0.860 41.371 42.059 0.287 0.000 0.899 60 L HN 0.497 nan 8.230 nan 0.000 0.433 61 W N 0.822 122.079 121.300 -0.071 0.000 2.355 61 W HA -0.223 4.437 4.660 0.000 0.000 0.309 61 W C 2.305 178.807 176.519 -0.029 0.000 1.206 61 W CA 1.250 58.494 57.345 -0.170 0.000 1.284 61 W CB -0.368 29.062 29.460 -0.051 0.000 1.145 61 W HN -0.024 nan 8.180 nan 0.000 0.502 62 F N 0.551 120.486 119.950 -0.025 0.000 2.095 62 F HA -0.199 4.329 4.527 0.001 0.000 0.298 62 F C 2.321 178.045 175.800 -0.126 0.000 1.104 62 F CA 1.469 59.256 58.000 -0.355 0.000 1.232 62 F CB -1.527 37.162 39.000 -0.519 0.000 0.987 62 F HN -0.134 nan 8.300 nan 0.000 0.475 63 L N -0.732 120.703 121.223 0.354 0.000 2.191 63 L HA -0.215 4.126 4.340 0.002 0.000 0.212 63 L C 2.215 179.288 176.870 0.338 0.000 1.103 63 L CA 1.061 56.191 54.840 0.483 0.000 0.769 63 L CB -0.657 41.705 42.059 0.505 0.000 0.908 63 L HN 0.206 nan 8.230 nan 0.000 0.438 64 Q N -0.283 119.592 119.800 0.125 0.000 2.378 64 Q HA 0.003 4.344 4.340 0.002 0.000 0.205 64 Q C 1.439 177.382 176.000 -0.095 0.000 0.954 64 Q CA 0.705 56.499 55.803 -0.015 0.000 0.901 64 Q CB 0.200 28.881 28.738 -0.096 0.000 0.981 64 Q HN 0.597 nan 8.270 nan 0.000 0.483 65 G N 1.538 110.275 108.800 -0.104 0.000 2.132 65 G HA2 -0.221 3.740 3.960 0.002 0.000 0.234 65 G HA3 -0.221 3.740 3.960 0.002 0.000 0.234 65 G C -0.434 174.312 174.900 -0.257 0.000 0.989 65 G CA 0.170 45.182 45.100 -0.145 0.000 0.676 65 G HN 0.312 nan 8.290 nan 0.000 0.522 66 D N 0.164 120.321 120.400 -0.404 0.000 2.264 66 D HA 0.623 5.264 4.640 0.002 0.000 0.249 66 D C 1.557 177.378 176.300 -0.799 0.000 1.070 66 D CA 0.638 54.352 54.000 -0.477 0.000 0.912 66 D CB 1.105 41.667 40.800 -0.397 0.000 1.193 66 D HN 0.343 nan 8.370 nan 0.000 0.427 67 T N -0.446 113.866 114.554 -0.403 0.000 3.144 67 T HA 0.167 4.518 4.350 0.002 0.000 0.290 67 T C 0.335 175.089 174.700 0.089 0.000 0.966 67 T CA -0.678 61.231 62.100 -0.319 0.000 0.907 67 T CB -0.123 68.594 68.868 -0.253 0.000 1.152 67 T HN 0.267 nan 8.240 nan 0.000 0.532 68 N N 1.920 120.766 118.700 0.244 0.000 2.399 68 N HA 0.319 5.060 4.740 0.002 0.000 0.295 68 N C 1.042 176.802 175.510 0.417 0.000 1.048 68 N CA -0.654 52.554 53.050 0.263 0.000 0.886 68 N CB 1.866 40.444 38.487 0.151 0.000 1.185 68 N HN 0.426 nan 8.380 nan 0.000 0.487 69 I N 0.780 121.445 120.570 0.158 0.000 3.444 69 I HA 0.095 4.266 4.170 0.002 0.000 0.287 69 I C 1.625 177.595 176.117 -0.244 0.000 1.302 69 I CA 0.176 61.391 61.300 -0.140 0.000 1.368 69 I CB -0.176 37.634 38.000 -0.317 0.000 1.048 69 I HN 0.373 nan 8.210 nan 0.000 0.487 70 A N 2.084 124.885 122.820 -0.032 0.000 1.873 70 A HA -0.313 4.008 4.320 0.002 0.000 0.218 70 A C 2.309 179.919 177.584 0.043 0.000 1.193 70 A CA 2.234 54.286 52.037 0.024 0.000 0.629 70 A CB -1.302 17.756 19.000 0.096 0.000 0.826 70 A HN 0.690 nan 8.150 nan 0.000 0.447 71 Y N 0.600 120.903 120.300 0.005 0.000 2.114 71 Y HA -0.224 4.327 4.550 0.001 0.000 0.282 71 Y C 1.987 177.800 175.900 -0.146 0.000 1.165 71 Y CA 2.008 60.105 58.100 -0.005 0.000 1.148 71 Y CB -0.382 38.164 38.460 0.144 0.000 0.972 71 Y HN 0.235 nan 8.280 nan 0.000 0.504 72 L N -0.817 120.194 121.223 -0.354 0.000 2.012 72 L HA -0.297 4.044 4.340 0.002 0.000 0.210 72 L C 2.499 179.190 176.870 -0.297 0.000 1.073 72 L CA 1.948 56.499 54.840 -0.481 0.000 0.748 72 L CB -0.902 40.833 42.059 -0.540 0.000 0.891 72 L HN 0.385 nan 8.230 nan 0.000 0.431 73 H N -0.036 118.881 119.070 -0.255 0.000 2.353 73 H HA -0.179 4.378 4.556 0.001 0.000 0.300 73 H C 2.139 177.337 175.328 -0.217 0.000 1.090 73 H CA 1.290 57.227 56.048 -0.186 0.000 1.327 73 H CB 0.166 29.868 29.762 -0.101 0.000 1.383 73 H HN 0.498 nan 8.280 nan 0.000 0.508 74 E N 0.840 120.975 120.200 -0.109 0.000 2.472 74 E HA -0.135 4.216 4.350 0.002 0.000 0.200 74 E C 0.505 176.931 176.600 -0.290 0.000 1.046 74 E CA 1.049 57.350 56.400 -0.164 0.000 0.871 74 E CB -0.174 29.453 29.700 -0.120 0.000 0.806 74 E HN 0.528 nan 8.360 nan 0.000 0.533 75 N N 0.695 119.128 118.700 -0.445 0.000 2.234 75 N HA 0.097 4.838 4.740 0.002 0.000 0.227 75 N C -0.713 174.543 175.510 -0.422 0.000 1.151 75 N CA -0.198 52.490 53.050 -0.603 0.000 0.865 75 N CB 0.633 38.394 38.487 -1.209 0.000 1.066 75 N HN 0.049 nan 8.380 nan 0.000 0.515 76 N N -0.334 118.217 118.700 -0.249 0.000 2.741 76 N HA -0.146 4.594 4.740 0.002 0.000 0.250 76 N C -1.081 174.374 175.510 -0.092 0.000 1.115 76 N CA 0.538 53.500 53.050 -0.146 0.000 0.724 76 N CB -1.311 37.106 38.487 -0.117 0.000 1.090 76 N HN 0.041 nan 8.380 nan 0.000 0.558 77 V N 1.280 121.125 119.914 -0.115 0.000 2.370 77 V HA 0.351 4.472 4.120 0.002 0.000 0.279 77 V C 1.381 177.487 176.094 0.020 0.000 1.029 77 V CA 0.261 62.519 62.300 -0.069 0.000 0.870 77 V CB 1.581 33.319 31.823 -0.141 0.000 0.984 77 V HN 0.405 nan 8.190 nan 0.000 0.451 78 T N 0.762 115.338 114.554 0.037 0.000 3.182 78 T HA 0.171 4.522 4.350 0.002 0.000 0.277 78 T C 1.324 176.056 174.700 0.054 0.000 1.013 78 T CA 0.179 62.333 62.100 0.090 0.000 0.900 78 T CB -0.327 68.575 68.868 0.056 0.000 1.098 78 T HN 0.590 nan 8.240 nan 0.000 0.543 79 I N -3.308 117.255 120.570 -0.011 0.000 2.567 79 I HA 0.171 4.342 4.170 0.002 0.000 0.257 79 I C 1.466 177.530 176.117 -0.088 0.000 1.184 79 I CA 0.797 62.023 61.300 -0.122 0.000 1.451 79 I CB -0.428 37.392 38.000 -0.301 0.000 1.089 79 I HN 0.211 nan 8.210 nan 0.000 0.441 80 W N 1.424 122.808 121.300 0.140 0.000 3.127 80 W HA 0.181 4.841 4.660 0.001 0.000 0.344 80 W C 1.539 178.243 176.519 0.309 0.000 1.151 80 W CA -0.476 57.057 57.345 0.313 0.000 1.765 80 W CB 0.172 29.725 29.460 0.155 0.000 1.085 80 W HN 0.039 nan 8.180 nan 0.000 0.596 81 D N 0.925 121.510 120.400 0.308 0.000 2.116 81 D HA -0.218 4.423 4.640 0.002 0.000 0.193 81 D C 1.528 177.846 176.300 0.029 0.000 0.998 81 D CA 1.599 55.700 54.000 0.168 0.000 0.836 81 D CB -0.277 40.598 40.800 0.124 0.000 0.951 81 D HN 0.148 nan 8.370 nan 0.000 0.449 82 E N -0.728 119.313 120.200 -0.264 0.000 2.331 82 E HA -0.129 4.222 4.350 0.002 0.000 0.199 82 E C 1.366 177.527 176.600 -0.731 0.000 1.008 82 E CA 0.595 56.566 56.400 -0.715 0.000 0.843 82 E CB -0.150 28.721 29.700 -1.382 0.000 0.761 82 E HN 0.547 nan 8.360 nan 0.000 0.507 83 W N -0.452 120.963 121.300 0.192 0.000 2.998 83 W HA 0.500 5.161 4.660 0.002 0.000 0.336 83 W C 0.405 177.033 176.519 0.182 0.000 1.112 83 W CA -0.380 57.094 57.345 0.216 0.000 1.682 83 W CB 0.035 29.705 29.460 0.350 0.000 1.065 83 W HN -0.093 nan 8.180 nan 0.000 0.570 84 A N 2.246 125.251 122.820 0.310 0.000 2.351 84 A HA 0.282 4.603 4.320 0.002 0.000 0.257 84 A C 0.340 177.998 177.584 0.123 0.000 1.087 84 A CA -0.047 52.115 52.037 0.208 0.000 0.798 84 A CB 0.326 19.431 19.000 0.174 0.000 1.033 84 A HN 0.154 nan 8.150 nan 0.000 0.488 85 D N 0.754 121.212 120.400 0.097 0.000 2.478 85 D HA 0.191 4.832 4.640 0.002 0.000 0.274 85 D C 0.593 176.926 176.300 0.054 0.000 1.234 85 D CA -0.123 53.916 54.000 0.065 0.000 1.069 85 D CB -0.066 40.766 40.800 0.053 0.000 1.113 85 D HN 0.443 nan 8.370 nan 0.000 0.571 86 E N -0.686 119.538 120.200 0.040 0.000 2.118 86 E HA -0.178 4.173 4.350 0.002 0.000 0.195 86 E C 1.252 177.877 176.600 0.041 0.000 0.992 86 E CA 1.638 58.059 56.400 0.036 0.000 0.804 86 E CB -0.601 29.115 29.700 0.026 0.000 0.741 86 E HN 0.544 nan 8.360 nan 0.000 0.458 87 N N -0.863 117.861 118.700 0.040 0.000 2.398 87 N HA 0.167 4.908 4.740 0.002 0.000 0.188 87 N C 0.695 176.235 175.510 0.049 0.000 1.122 87 N CA 0.403 53.477 53.050 0.041 0.000 0.866 87 N CB 0.905 39.412 38.487 0.033 0.000 0.970 87 N HN 0.268 nan 8.380 nan 0.000 0.462 88 G N 0.437 109.270 108.800 0.055 0.000 2.157 88 G HA2 -0.228 3.733 3.960 0.002 0.000 0.248 88 G HA3 -0.228 3.733 3.960 0.002 0.000 0.248 88 G C -0.647 174.299 174.900 0.076 0.000 0.979 88 G CA -0.253 44.880 45.100 0.054 0.000 0.650 88 G HN 0.258 nan 8.290 nan 0.000 0.529 89 D N -0.321 120.120 120.400 0.070 0.000 2.304 89 D HA 0.527 5.168 4.640 0.002 0.000 0.247 89 D C 1.433 177.778 176.300 0.076 0.000 1.089 89 D CA -0.191 53.847 54.000 0.064 0.000 0.910 89 D CB 1.399 42.219 40.800 0.033 0.000 1.199 89 D HN 0.145 nan 8.370 nan 0.000 0.426 90 L N 0.782 122.036 121.223 0.052 0.000 2.766 90 L HA 0.265 4.606 4.340 0.002 0.000 0.242 90 L C 1.146 177.994 176.870 -0.037 0.000 1.136 90 L CA 0.028 54.890 54.840 0.036 0.000 0.933 90 L CB 0.186 42.241 42.059 -0.008 0.000 1.241 90 L HN 0.648 nan 8.230 nan 0.000 0.522 91 G N 1.387 110.154 108.800 -0.055 0.000 2.728 91 G HA2 -0.173 3.788 3.960 0.002 0.000 0.294 91 G HA3 -0.173 3.788 3.960 0.002 0.000 0.294 91 G C -2.550 172.260 174.900 -0.150 0.000 1.342 91 G CA -0.618 44.428 45.100 -0.091 0.000 0.866 91 G HN -0.019 nan 8.290 nan 0.000 0.534 92 P HA 0.275 nan 4.420 nan 0.000 0.235 92 P C 1.121 178.254 177.300 -0.278 0.000 1.720 92 P CA 0.650 63.626 63.100 -0.207 0.000 1.003 92 P CB -0.525 31.059 31.700 -0.194 0.000 1.968 93 V N -1.169 118.546 119.914 -0.331 0.000 3.894 93 V HA 0.046 4.167 4.120 0.002 0.000 0.268 93 V C 1.671 177.458 176.094 -0.511 0.000 0.956 93 V CA -0.152 61.853 62.300 -0.491 0.000 0.843 93 V CB -1.287 30.209 31.823 -0.544 0.000 1.198 93 V HN 0.063 nan 8.190 nan 0.000 0.393 94 Y N 1.388 121.391 120.300 -0.495 0.000 2.029 94 Y HA -0.197 4.354 4.550 0.002 0.000 0.269 94 Y C 2.822 178.164 175.900 -0.930 0.000 1.201 94 Y CA 2.650 60.247 58.100 -0.839 0.000 1.115 94 Y CB -1.745 35.803 38.460 -1.521 0.000 0.945 94 Y HN 0.724 nan 8.280 nan 0.000 0.497 95 G N -0.459 107.968 108.800 -0.622 0.000 2.476 95 G HA2 -0.383 3.577 3.960 0.002 0.000 0.218 95 G HA3 -0.383 3.577 3.960 0.002 0.000 0.218 95 G C 1.631 176.402 174.900 -0.216 0.000 1.164 95 G CA 1.553 46.389 45.100 -0.441 0.000 0.768 95 G HN 0.395 nan 8.290 nan 0.000 0.560 96 K N 0.079 120.349 120.400 -0.218 0.000 2.026 96 K HA -0.070 4.251 4.320 0.002 0.000 0.208 96 K C 2.546 179.157 176.600 0.019 0.000 1.048 96 K CA 1.415 57.637 56.287 -0.109 0.000 0.929 96 K CB -0.243 32.168 32.500 -0.148 0.000 0.713 96 K HN 0.209 nan 8.250 nan 0.000 0.439 97 Q N -0.542 119.279 119.800 0.036 0.000 2.119 97 Q HA -0.126 4.215 4.340 0.002 0.000 0.201 97 Q C 1.968 178.252 176.000 0.474 0.000 0.972 97 Q CA 1.312 57.259 55.803 0.240 0.000 0.847 97 Q CB -0.430 28.452 28.738 0.240 0.000 0.903 97 Q HN 0.449 nan 8.270 nan 0.000 0.433 98 W N 1.184 122.576 121.300 0.154 0.000 2.381 98 W HA -0.059 4.603 4.660 0.003 0.000 0.301 98 W C 2.048 178.665 176.519 0.163 0.000 1.205 98 W CA 0.636 58.090 57.345 0.180 0.000 1.285 98 W CB -0.256 29.326 29.460 0.204 0.000 1.133 98 W HN 0.124 nan 8.180 nan 0.000 0.521 99 R N -0.839 119.873 120.500 0.353 0.000 2.237 99 R HA 0.315 4.656 4.340 0.002 0.000 0.195 99 R C 0.433 176.824 176.300 0.151 0.000 0.956 99 R CA 0.875 57.099 56.100 0.206 0.000 1.029 99 R CB -0.313 30.041 30.300 0.089 0.000 0.972 99 R HN 0.005 nan 8.270 nan 0.000 0.493 100 A N 0.401 123.333 122.820 0.185 0.000 3.474 100 A HA 0.118 4.439 4.320 0.002 0.000 0.251 100 A C -1.179 176.605 177.584 0.334 0.000 1.062 100 A CA -0.685 51.482 52.037 0.217 0.000 0.945 100 A CB -0.163 18.874 19.000 0.061 0.000 1.296 100 A HN 0.310 nan 8.150 nan 0.000 0.592 101 W N 4.102 125.480 121.300 0.130 0.000 2.469 101 W HA 0.271 4.932 4.660 0.003 0.000 0.321 101 W C -2.860 173.676 176.519 0.027 0.000 1.415 101 W CA -1.579 55.813 57.345 0.079 0.000 1.308 101 W CB 0.744 30.236 29.460 0.054 0.000 1.368 101 W HN 0.342 nan 8.180 nan 0.000 0.546 102 P HA 0.053 nan 4.420 nan 0.000 0.282 102 P C 0.049 177.287 177.300 -0.103 0.000 1.262 102 P CA 0.215 63.162 63.100 -0.255 0.000 0.773 102 P CB 1.234 32.788 31.700 -0.244 0.000 0.879 103 T N 0.967 115.481 114.554 -0.067 0.000 2.881 103 T HA 0.400 4.751 4.350 0.002 0.000 0.278 103 T C -1.716 172.966 174.700 -0.030 0.000 0.982 103 T CA -1.841 60.289 62.100 0.051 0.000 0.989 103 T CB 0.268 69.165 68.868 0.049 0.000 1.058 103 T HN 0.110 nan 8.240 nan 0.000 0.529 104 P HA 0.063 nan 4.420 nan 0.000 0.223 104 P C 0.335 177.624 177.300 -0.018 0.000 1.151 104 P CA 0.680 63.774 63.100 -0.010 0.000 0.787 104 P CB -0.144 31.563 31.700 0.012 0.000 0.788 105 D N -1.943 118.448 120.400 -0.015 0.000 2.460 105 D HA 0.268 4.909 4.640 0.002 0.000 0.229 105 D C 1.284 177.571 176.300 -0.023 0.000 1.170 105 D CA -0.025 53.967 54.000 -0.013 0.000 0.827 105 D CB -0.840 39.958 40.800 -0.002 0.000 0.973 105 D HN 0.122 nan 8.370 nan 0.000 0.496 106 G N -0.032 108.738 108.800 -0.051 0.000 2.179 106 G HA2 -0.360 3.601 3.960 0.002 0.000 0.260 106 G HA3 -0.360 3.601 3.960 0.002 0.000 0.260 106 G C 0.496 175.353 174.900 -0.072 0.000 0.977 106 G CA -0.002 45.067 45.100 -0.051 0.000 0.641 106 G HN 0.468 nan 8.290 nan 0.000 0.533 107 R N -0.160 120.284 120.500 -0.092 0.000 2.541 107 R HA 0.720 5.061 4.340 0.002 0.000 0.263 107 R C -0.123 176.032 176.300 -0.241 0.000 1.112 107 R CA -0.487 55.582 56.100 -0.052 0.000 1.170 107 R CB 0.534 30.835 30.300 0.002 0.000 1.167 107 R HN 0.401 nan 8.270 nan 0.000 0.582 108 H N 0.337 119.449 119.070 0.071 0.000 2.877 108 H HA 0.324 4.880 4.556 0.001 0.000 0.347 108 H C -0.767 174.622 175.328 0.102 0.000 1.042 108 H CA -0.494 55.612 56.048 0.097 0.000 1.276 108 H CB 1.489 31.286 29.762 0.058 0.000 1.681 108 H HN 0.294 nan 8.280 nan 0.000 0.521 109 I N 2.415 123.125 120.570 0.234 0.000 2.336 109 I HA 0.016 4.187 4.170 0.002 0.000 0.292 109 I C 0.228 176.447 176.117 0.169 0.000 0.991 109 I CA -0.487 60.904 61.300 0.151 0.000 1.227 109 I CB 1.342 39.378 38.000 0.060 0.000 1.366 109 I HN 0.436 nan 8.210 nan 0.000 0.466 110 D N 6.139 126.613 120.400 0.124 0.000 2.456 110 D HA 0.129 4.770 4.640 0.002 0.000 0.219 110 D C 0.816 177.184 176.300 0.113 0.000 1.126 110 D CA -0.070 54.012 54.000 0.137 0.000 0.890 110 D CB 0.951 41.820 40.800 0.114 0.000 1.025 110 D HN 0.482 nan 8.370 nan 0.000 0.511 111 Q N 2.706 122.572 119.800 0.109 0.000 2.167 111 Q HA -0.101 4.240 4.340 0.002 0.000 0.202 111 Q C 1.627 177.638 176.000 0.018 0.000 0.970 111 Q CA 0.706 56.516 55.803 0.012 0.000 0.855 111 Q CB 0.469 29.177 28.738 -0.051 0.000 0.911 111 Q HN 0.597 nan 8.270 nan 0.000 0.438 112 I N 0.523 121.172 120.570 0.133 0.000 2.202 112 I HA -0.198 3.972 4.170 0.002 0.000 0.242 112 I C 2.125 178.309 176.117 0.112 0.000 1.091 112 I CA 1.491 62.879 61.300 0.148 0.000 1.368 112 I CB -1.366 36.850 38.000 0.360 0.000 1.058 112 I HN 0.182 nan 8.210 nan 0.000 0.410 113 T N 0.787 115.468 114.554 0.211 0.000 2.777 113 T HA -0.145 4.206 4.350 0.002 0.000 0.266 113 T C 1.937 176.666 174.700 0.049 0.000 1.040 113 T CA 2.143 64.337 62.100 0.157 0.000 1.141 113 T CB -0.503 68.492 68.868 0.212 0.000 0.868 113 T HN 0.569 nan 8.240 nan 0.000 0.444 114 T N 0.800 115.371 114.554 0.030 0.000 2.720 114 T HA -0.093 4.258 4.350 0.002 0.000 0.268 114 T C 2.038 176.708 174.700 -0.050 0.000 1.037 114 T CA 1.093 63.184 62.100 -0.015 0.000 1.144 114 T CB -1.011 67.838 68.868 -0.032 0.000 0.864 114 T HN 0.177 nan 8.240 nan 0.000 0.444 115 V N 1.199 121.069 119.914 -0.074 0.000 2.343 115 V HA -0.077 4.044 4.120 0.002 0.000 0.247 115 V C 2.734 178.728 176.094 -0.167 0.000 1.051 115 V CA 1.312 63.535 62.300 -0.128 0.000 1.036 115 V CB -0.774 30.955 31.823 -0.157 0.000 0.654 115 V HN 0.342 nan 8.190 nan 0.000 0.451 116 L N 0.424 121.561 121.223 -0.144 0.000 2.046 116 L HA -0.136 4.205 4.340 0.002 0.000 0.208 116 L C 2.231 179.045 176.870 -0.094 0.000 1.077 116 L CA 1.822 56.578 54.840 -0.141 0.000 0.747 116 L CB -1.506 40.489 42.059 -0.106 0.000 0.896 116 L HN 0.375 nan 8.230 nan 0.000 0.432 117 N N -0.710 117.954 118.700 -0.059 0.000 2.188 117 N HA -0.166 4.575 4.740 0.002 0.000 0.184 117 N C 1.804 177.283 175.510 -0.051 0.000 1.018 117 N CA 0.909 53.934 53.050 -0.042 0.000 0.858 117 N CB -0.103 38.371 38.487 -0.021 0.000 0.989 117 N HN 0.497 nan 8.380 nan 0.000 0.426 118 Q N 0.241 120.003 119.800 -0.063 0.000 2.119 118 Q HA 0.018 4.359 4.340 0.002 0.000 0.201 118 Q C 2.045 178.004 176.000 -0.069 0.000 0.972 118 Q CA 0.777 56.544 55.803 -0.060 0.000 0.847 118 Q CB -0.061 28.642 28.738 -0.059 0.000 0.903 118 Q HN 0.354 nan 8.270 nan 0.000 0.433 119 L N 0.303 121.467 121.223 -0.098 0.000 2.201 119 L HA -0.162 4.179 4.340 0.002 0.000 0.212 119 L C 2.105 178.929 176.870 -0.077 0.000 1.105 119 L CA 1.055 55.833 54.840 -0.103 0.000 0.775 119 L CB -0.134 41.827 42.059 -0.163 0.000 0.913 119 L HN 0.127 nan 8.230 nan 0.000 0.440 120 K N -0.492 119.868 120.400 -0.067 0.000 2.128 120 K HA 0.025 4.346 4.320 0.002 0.000 0.202 120 K C 1.541 178.117 176.600 -0.040 0.000 1.050 120 K CA 0.785 57.042 56.287 -0.049 0.000 0.966 120 K CB 0.111 32.586 32.500 -0.043 0.000 0.759 120 K HN 0.267 nan 8.250 nan 0.000 0.454 121 N N 0.333 119.010 118.700 -0.039 0.000 2.368 121 N HA -0.056 4.685 4.740 0.002 0.000 0.178 121 N C -0.220 175.270 175.510 -0.033 0.000 1.076 121 N CA 0.770 53.801 53.050 -0.031 0.000 0.889 121 N CB 0.661 39.132 38.487 -0.026 0.000 1.040 121 N HN 0.061 nan 8.380 nan 0.000 0.463 122 D N 0.066 120.443 120.400 -0.038 0.000 3.060 122 D HA 0.156 4.796 4.640 0.002 0.000 0.326 122 D C -1.940 174.333 176.300 -0.045 0.000 1.253 122 D CA -1.379 52.599 54.000 -0.037 0.000 0.737 122 D CB 0.758 41.540 40.800 -0.031 0.000 1.260 122 D HN -0.066 nan 8.370 nan 0.000 0.542 123 P HA -0.104 nan 4.420 nan 0.000 0.220 123 P C 0.499 177.746 177.300 -0.089 0.000 1.144 123 P CA 0.847 63.905 63.100 -0.069 0.000 0.800 123 P CB 0.505 32.159 31.700 -0.076 0.000 0.772 124 D N -0.512 119.841 120.400 -0.078 0.000 2.355 124 D HA -0.002 4.639 4.640 0.002 0.000 0.218 124 D C 0.945 177.220 176.300 -0.042 0.000 1.004 124 D CA 0.370 54.319 54.000 -0.084 0.000 0.880 124 D CB -0.143 40.619 40.800 -0.064 0.000 0.911 124 D HN 0.140 nan 8.370 nan 0.000 0.528 125 S N 0.291 115.975 115.700 -0.028 0.000 2.563 125 S HA 0.014 4.485 4.470 0.002 0.000 0.284 125 S C 1.067 175.681 174.600 0.023 0.000 1.331 125 S CA -0.029 58.167 58.200 -0.006 0.000 1.047 125 S CB 0.706 63.899 63.200 -0.011 0.000 0.859 125 S HN 0.096 nan 8.310 nan 0.000 0.514 126 R N 2.109 122.628 120.500 0.033 0.000 2.507 126 R HA 0.240 4.581 4.340 0.002 0.000 0.298 126 R C 0.629 176.956 176.300 0.045 0.000 0.999 126 R CA 0.005 56.142 56.100 0.062 0.000 1.082 126 R CB 0.272 30.606 30.300 0.057 0.000 1.246 126 R HN 0.539 nan 8.270 nan 0.000 0.553 127 R N 0.531 121.044 120.500 0.020 0.000 2.629 127 R HA 0.292 4.633 4.340 0.002 0.000 0.386 127 R C -0.230 176.052 176.300 -0.031 0.000 1.071 127 R CA -0.136 55.960 56.100 -0.008 0.000 1.104 127 R CB 0.658 30.944 30.300 -0.022 0.000 1.370 127 R HN 0.051 nan 8.270 nan 0.000 0.574 128 I N 2.300 122.874 120.570 0.007 0.000 2.278 128 I HA 0.195 4.366 4.170 0.002 0.000 0.300 128 I C -0.181 175.936 176.117 -0.001 0.000 1.174 128 I CA 0.383 61.697 61.300 0.022 0.000 1.347 128 I CB -0.084 37.976 38.000 0.099 0.000 1.473 128 I HN 0.020 nan 8.210 nan 0.000 0.595 129 I N 4.962 125.434 120.570 -0.163 0.000 2.730 129 I HA 0.496 4.667 4.170 0.002 0.000 0.298 129 I C -0.652 175.128 176.117 -0.563 0.000 1.089 129 I CA -0.988 60.065 61.300 -0.412 0.000 1.041 129 I CB 2.871 40.563 38.000 -0.513 0.000 1.235 129 I HN -0.023 nan 8.210 nan 0.000 0.423 130 V N 3.303 122.658 119.914 -0.931 0.000 2.531 130 V HA 0.441 4.562 4.120 0.002 0.000 0.301 130 V C -0.411 175.182 176.094 -0.835 0.000 1.034 130 V CA -0.474 61.249 62.300 -0.960 0.000 0.865 130 V CB 1.808 32.737 31.823 -1.490 0.000 0.995 130 V HN 0.745 nan 8.190 nan 0.000 0.424 131 S N 2.919 118.402 115.700 -0.363 0.000 2.500 131 S HA 0.738 5.209 4.470 0.002 0.000 0.301 131 S C 0.630 175.508 174.600 0.463 0.000 1.092 131 S CA 0.249 58.492 58.200 0.071 0.000 1.030 131 S CB 1.884 65.187 63.200 0.172 0.000 1.031 131 S HN 0.987 nan 8.310 nan 0.000 0.483 132 A N 4.321 127.501 122.820 0.600 0.000 2.303 132 A HA 0.247 4.568 4.320 0.002 0.000 0.217 132 A C 0.610 178.456 177.584 0.436 0.000 1.205 132 A CA -0.419 51.953 52.037 0.558 0.000 0.875 132 A CB -0.018 19.331 19.000 0.581 0.000 0.910 132 A HN 0.867 nan 8.150 nan 0.000 0.501 133 W N 2.522 124.055 121.300 0.387 0.000 1.606 133 W HA 0.172 4.834 4.660 0.003 0.000 0.455 133 W C -0.435 176.237 176.519 0.254 0.000 0.711 133 W CA -0.453 57.054 57.345 0.271 0.000 1.876 133 W CB -0.053 29.566 29.460 0.266 0.000 1.776 133 W HN 0.209 nan 8.180 nan 0.000 0.229 134 N N 3.026 121.579 118.700 -0.245 0.000 2.555 134 N HA 0.007 4.748 4.740 0.002 0.000 0.244 134 N C 1.002 176.216 175.510 -0.493 0.000 1.114 134 N CA 0.098 52.811 53.050 -0.561 0.000 0.963 134 N CB 0.946 38.847 38.487 -0.975 0.000 1.276 134 N HN 0.090 nan 8.380 nan 0.000 0.510 135 V N 3.120 122.859 119.914 -0.291 0.000 2.278 135 V HA -0.249 3.872 4.120 0.002 0.000 0.251 135 V C 2.263 178.227 176.094 -0.218 0.000 1.062 135 V CA 2.406 64.566 62.300 -0.232 0.000 1.038 135 V CB -0.878 30.961 31.823 0.026 0.000 0.646 135 V HN 0.731 nan 8.190 nan 0.000 0.447 136 G N -1.310 107.372 108.800 -0.197 0.000 2.559 136 G HA2 -0.145 3.816 3.960 0.002 0.000 0.216 136 G HA3 -0.145 3.816 3.960 0.002 0.000 0.216 136 G C 1.262 176.032 174.900 -0.217 0.000 1.126 136 G CA 0.590 45.585 45.100 -0.176 0.000 0.778 136 G HN 0.618 nan 8.290 nan 0.000 0.543 137 E N -0.639 119.382 120.200 -0.298 0.000 2.562 137 E HA 0.228 4.579 4.350 0.002 0.000 0.214 137 E C 2.019 178.451 176.600 -0.279 0.000 0.979 137 E CA -0.383 55.851 56.400 -0.277 0.000 1.002 137 E CB 0.314 29.822 29.700 -0.319 0.000 1.048 137 E HN 0.307 nan 8.360 nan 0.000 0.488 138 L N 2.246 123.270 121.223 -0.332 0.000 2.089 138 L HA -0.243 4.098 4.340 0.002 0.000 0.213 138 L C 2.184 178.928 176.870 -0.211 0.000 1.079 138 L CA 1.608 56.240 54.840 -0.346 0.000 0.758 138 L CB -0.470 41.333 42.059 -0.425 0.000 0.891 138 L HN 0.234 nan 8.230 nan 0.000 0.433 139 D N -0.174 120.132 120.400 -0.157 0.000 2.350 139 D HA -0.188 4.453 4.640 0.002 0.000 0.216 139 D C 1.504 177.754 176.300 -0.084 0.000 0.968 139 D CA 0.986 54.928 54.000 -0.097 0.000 0.894 139 D CB -0.106 40.650 40.800 -0.074 0.000 0.909 139 D HN 0.336 nan 8.370 nan 0.000 0.520 140 K N -0.737 119.595 120.400 -0.112 0.000 2.353 140 K HA 0.237 4.558 4.320 0.002 0.000 0.195 140 K C 0.697 177.241 176.600 -0.095 0.000 1.031 140 K CA -0.123 56.108 56.287 -0.093 0.000 1.079 140 K CB 0.480 32.917 32.500 -0.106 0.000 0.857 140 K HN 0.126 nan 8.250 nan 0.000 0.535 141 M N 0.570 120.097 119.600 -0.122 0.000 2.211 141 M HA 0.185 4.666 4.480 0.002 0.000 0.356 141 M C 1.188 177.462 176.300 -0.044 0.000 1.216 141 M CA -0.271 54.953 55.300 -0.125 0.000 1.134 141 M CB 1.413 33.891 32.600 -0.204 0.000 1.564 141 M HN 0.080 nan 8.290 nan 0.000 0.463 142 A N 3.478 126.298 122.820 0.001 0.000 1.933 142 A HA 0.042 4.363 4.320 0.002 0.000 0.218 142 A C 0.533 178.211 177.584 0.156 0.000 1.175 142 A CA 1.410 53.519 52.037 0.119 0.000 0.628 142 A CB 0.083 19.205 19.000 0.204 0.000 0.814 142 A HN 0.638 nan 8.150 nan 0.000 0.444 143 L N -2.276 118.993 121.223 0.078 0.000 2.482 143 L HA 0.652 4.992 4.340 0.002 0.000 0.263 143 L C -0.124 176.745 176.870 -0.001 0.000 0.957 143 L CA -0.201 54.686 54.840 0.078 0.000 0.836 143 L CB 1.536 43.642 42.059 0.077 0.000 1.324 143 L HN 0.228 nan 8.230 nan 0.000 0.406 144 A N 5.059 127.898 122.820 0.032 0.000 2.462 144 A HA 0.564 4.884 4.320 0.002 0.000 0.243 144 A C -2.329 175.314 177.584 0.098 0.000 1.076 144 A CA -0.838 51.199 52.037 -0.000 0.000 0.773 144 A CB -0.731 18.342 19.000 0.122 0.000 1.010 144 A HN 0.578 nan 8.150 nan 0.000 0.493 145 P HA 0.072 nan 4.420 nan 0.000 0.260 145 P C 0.267 177.826 177.300 0.431 0.000 1.185 145 P CA -0.128 63.031 63.100 0.098 0.000 0.763 145 P CB 0.321 32.091 31.700 0.115 0.000 0.776 146 C N 2.063 121.651 119.300 0.481 0.000 2.544 146 C HA -0.036 4.425 4.460 0.002 0.000 0.280 146 C C 1.143 176.421 174.990 0.480 0.000 1.295 146 C CA 0.454 59.746 59.018 0.457 0.000 1.702 146 C CB -1.776 26.244 27.740 0.466 0.000 2.090 146 C HN 0.666 nan 8.230 nan 0.000 0.493 147 H N -0.336 119.061 119.070 0.545 0.000 2.911 147 H HA 0.589 5.146 4.556 0.002 0.000 0.273 147 H C 0.416 176.134 175.328 0.651 0.000 1.157 147 H CA 0.187 56.517 56.048 0.469 0.000 1.402 147 H CB 0.469 30.493 29.762 0.437 0.000 1.463 147 H HN 0.246 nan 8.280 nan 0.000 0.475 148 A N 3.779 126.956 122.820 0.596 0.000 2.197 148 A HA 0.238 4.558 4.320 0.002 0.000 0.210 148 A C -0.158 177.857 177.584 0.718 0.000 1.180 148 A CA 0.011 52.438 52.037 0.649 0.000 0.846 148 A CB 0.155 19.493 19.000 0.563 0.000 0.884 148 A HN 0.632 nan 8.150 nan 0.000 0.487 149 F N 0.140 120.356 119.950 0.444 0.000 2.639 149 F HA 0.510 5.038 4.527 0.001 0.000 0.320 149 F C -1.863 174.132 175.800 0.325 0.000 1.128 149 F CA -1.613 56.561 58.000 0.291 0.000 1.037 149 F CB 1.192 40.279 39.000 0.145 0.000 1.288 149 F HN 0.162 nan 8.300 nan 0.000 0.463 150 F N 3.241 123.090 119.950 -0.168 0.000 2.588 150 F HA 0.729 5.257 4.527 0.001 0.000 0.310 150 F C -1.490 174.102 175.800 -0.346 0.000 1.082 150 F CA -0.909 56.981 58.000 -0.183 0.000 0.929 150 F CB 1.801 40.715 39.000 -0.144 0.000 1.254 150 F HN 0.596 nan 8.300 nan 0.000 0.455 151 Q N 2.213 121.945 119.800 -0.114 0.000 2.347 151 Q HA 0.573 4.914 4.340 0.002 0.000 0.271 151 Q C -2.120 173.793 176.000 -0.145 0.000 1.064 151 Q CA -0.674 55.046 55.803 -0.138 0.000 0.800 151 Q CB 2.211 30.940 28.738 -0.016 0.000 1.304 151 Q HN 0.741 nan 8.270 nan 0.000 0.438 152 F N 2.097 122.105 119.950 0.097 0.000 2.440 152 F HA 0.567 5.094 4.527 0.001 0.000 0.328 152 F C -0.582 175.333 175.800 0.191 0.000 1.070 152 F CA -0.415 57.672 58.000 0.145 0.000 1.011 152 F CB 1.269 40.327 39.000 0.097 0.000 1.226 152 F HN 0.521 nan 8.300 nan 0.000 0.491 153 Y N 0.582 121.028 120.300 0.244 0.000 2.519 153 Y HA 0.662 5.213 4.550 0.001 0.000 0.336 153 Y C -2.023 173.947 175.900 0.118 0.000 1.089 153 Y CA -1.056 57.122 58.100 0.131 0.000 1.025 153 Y CB 1.530 40.039 38.460 0.081 0.000 1.318 153 Y HN 0.342 nan 8.280 nan 0.000 0.452 154 V N 4.343 124.043 119.914 -0.356 0.000 2.588 154 V HA 0.983 5.104 4.120 0.002 0.000 0.304 154 V C -0.807 175.027 176.094 -0.434 0.000 1.042 154 V CA -0.198 61.958 62.300 -0.241 0.000 0.877 154 V CB 1.304 33.041 31.823 -0.143 0.000 0.996 154 V HN 1.004 nan 8.190 nan 0.000 0.425 155 A N 2.559 125.275 122.820 -0.173 0.000 2.540 155 A HA 0.693 5.014 4.320 0.002 0.000 0.297 155 A C -0.467 177.111 177.584 -0.009 0.000 1.056 155 A CA -0.463 51.511 52.037 -0.104 0.000 0.700 155 A CB 1.194 20.204 19.000 0.017 0.000 1.280 155 A HN 0.873 nan 8.150 nan 0.000 0.398 156 D N 1.151 121.544 120.400 -0.011 0.000 2.751 156 D HA -0.198 4.443 4.640 0.002 0.000 0.233 156 D C 1.095 177.398 176.300 0.006 0.000 1.149 156 D CA 2.749 56.753 54.000 0.006 0.000 0.682 156 D CB -1.451 39.365 40.800 0.026 0.000 1.068 156 D HN 2.297 nan 8.370 nan 0.000 0.429 157 G N -0.488 108.307 108.800 -0.009 0.000 2.168 157 G HA2 -0.374 3.587 3.960 0.002 0.000 0.257 157 G HA3 -0.374 3.587 3.960 0.002 0.000 0.257 157 G C 0.166 175.071 174.900 0.008 0.000 0.997 157 G CA 0.965 46.062 45.100 -0.005 0.000 0.708 157 G HN 0.517 nan 8.290 nan 0.000 0.520 158 K N -0.738 119.674 120.400 0.020 0.000 2.259 158 K HA 0.677 4.998 4.320 0.002 0.000 0.252 158 K C -0.644 175.996 176.600 0.066 0.000 0.936 158 K CA -1.117 55.196 56.287 0.043 0.000 0.810 158 K CB 2.316 34.852 32.500 0.060 0.000 1.143 158 K HN 0.093 nan 8.250 nan 0.000 0.427 159 L N 1.529 122.800 121.223 0.081 0.000 2.275 159 L HA 0.387 4.728 4.340 0.002 0.000 0.288 159 L C -0.789 176.204 176.870 0.206 0.000 1.046 159 L CA 0.426 55.350 54.840 0.140 0.000 0.805 159 L CB 1.466 43.595 42.059 0.117 0.000 1.193 159 L HN 0.528 nan 8.230 nan 0.000 0.426 160 S N 3.268 119.139 115.700 0.286 0.000 2.648 160 S HA 0.758 5.229 4.470 0.002 0.000 0.305 160 S C -1.425 173.343 174.600 0.279 0.000 1.094 160 S CA -0.574 57.787 58.200 0.269 0.000 0.983 160 S CB 1.684 65.035 63.200 0.252 0.000 1.101 160 S HN 0.847 nan 8.310 nan 0.000 0.514 161 C N 1.871 121.282 119.300 0.185 0.000 2.891 161 C HA 0.667 5.128 4.460 0.002 0.000 0.342 161 C C -1.440 173.567 174.990 0.027 0.000 1.126 161 C CA -0.332 58.704 59.018 0.029 0.000 1.322 161 C CB 1.059 28.795 27.740 -0.006 0.000 1.763 161 C HN 0.971 nan 8.230 nan 0.000 0.491 162 Q N 3.814 123.577 119.800 -0.061 0.000 2.340 162 Q HA 0.735 5.076 4.340 0.002 0.000 0.268 162 Q C -1.704 174.261 176.000 -0.059 0.000 1.031 162 Q CA -0.634 55.095 55.803 -0.124 0.000 0.804 162 Q CB 1.856 30.527 28.738 -0.111 0.000 1.286 162 Q HN 0.806 nan 8.270 nan 0.000 0.448 163 L N 4.088 125.219 121.223 -0.153 0.000 2.329 163 L HA 0.492 4.833 4.340 0.002 0.000 0.279 163 L C -1.963 174.812 176.870 -0.159 0.000 1.014 163 L CA -0.523 54.257 54.840 -0.100 0.000 0.814 163 L CB 1.516 43.418 42.059 -0.262 0.000 1.257 163 L HN 0.716 nan 8.230 nan 0.000 0.424 164 Y N 3.967 124.223 120.300 -0.074 0.000 2.369 164 Y HA 0.439 4.989 4.550 0.001 0.000 0.337 164 Y C -0.407 175.438 175.900 -0.091 0.000 0.961 164 Y CA -0.215 57.786 58.100 -0.165 0.000 1.186 164 Y CB 0.954 39.362 38.460 -0.087 0.000 1.139 164 Y HN 0.748 nan 8.280 nan 0.000 0.494 165 Q N 6.104 125.553 119.800 -0.586 0.000 2.398 165 Q HA 0.240 4.581 4.340 0.002 0.000 0.251 165 Q C 0.879 176.670 176.000 -0.347 0.000 0.999 165 Q CA -0.660 55.021 55.803 -0.204 0.000 0.874 165 Q CB 0.785 29.533 28.738 0.017 0.000 1.215 165 Q HN 0.942 nan 8.270 nan 0.000 0.470 166 R N 1.404 121.873 120.500 -0.052 0.000 2.120 166 R HA 0.043 4.384 4.340 0.002 0.000 0.234 166 R C 0.330 176.693 176.300 0.106 0.000 1.123 166 R CA 0.993 57.112 56.100 0.031 0.000 0.975 166 R CB 0.180 30.554 30.300 0.125 0.000 0.866 166 R HN 0.280 nan 8.270 nan 0.000 0.446 167 S N -1.106 114.706 115.700 0.187 0.000 2.547 167 S HA 0.540 5.011 4.470 0.002 0.000 0.281 167 S C -1.733 173.025 174.600 0.263 0.000 1.118 167 S CA -0.780 57.589 58.200 0.282 0.000 0.947 167 S CB 1.756 65.161 63.200 0.341 0.000 1.053 167 S HN 0.372 nan 8.310 nan 0.000 0.482 168 C N 4.645 124.027 119.300 0.136 0.000 2.432 168 C HA 0.548 5.009 4.460 0.002 0.000 0.334 168 C C -1.009 173.732 174.990 -0.414 0.000 1.155 168 C CA -0.696 58.344 59.018 0.037 0.000 1.335 168 C CB 0.693 28.610 27.740 0.295 0.000 1.964 168 C HN 0.942 nan 8.230 nan 0.000 0.444 169 D N 4.548 124.881 120.400 -0.111 0.000 2.393 169 D HA 0.159 4.800 4.640 0.002 0.000 0.232 169 D C 1.147 177.496 176.300 0.080 0.000 1.192 169 D CA 0.134 54.148 54.000 0.024 0.000 0.882 169 D CB 1.402 42.415 40.800 0.354 0.000 1.038 169 D HN 0.481 nan 8.370 nan 0.000 0.499 170 V N 4.751 124.680 119.914 0.026 0.000 2.287 170 V HA -0.240 3.881 4.120 0.002 0.000 0.248 170 V C 2.054 178.279 176.094 0.219 0.000 1.053 170 V CA 1.445 63.789 62.300 0.074 0.000 1.027 170 V CB -0.751 31.057 31.823 -0.025 0.000 0.646 170 V HN 0.546 nan 8.190 nan 0.000 0.447 171 F N -0.203 119.852 119.950 0.176 0.000 2.060 171 F HA -0.122 4.405 4.527 0.001 0.000 0.295 171 F C 2.076 177.947 175.800 0.118 0.000 1.120 171 F CA 1.829 59.927 58.000 0.162 0.000 1.205 171 F CB -0.145 38.904 39.000 0.081 0.000 0.986 171 F HN -0.043 nan 8.300 nan 0.000 0.470 172 L N -0.918 120.444 121.223 0.232 0.000 2.071 172 L HA 0.028 4.369 4.340 0.002 0.000 0.201 172 L C 2.697 179.567 176.870 -0.000 0.000 1.076 172 L CA 1.260 56.145 54.840 0.075 0.000 0.755 172 L CB -1.423 40.734 42.059 0.165 0.000 0.915 172 L HN 0.302 nan 8.230 nan 0.000 0.445 173 G N -0.148 108.687 108.800 0.057 0.000 2.394 173 G HA2 -0.239 3.722 3.960 0.002 0.000 0.214 173 G HA3 -0.239 3.722 3.960 0.002 0.000 0.214 173 G C 1.523 176.465 174.900 0.070 0.000 1.176 173 G CA 0.369 45.490 45.100 0.035 0.000 0.786 173 G HN 0.136 nan 8.290 nan 0.000 0.533 174 L N 1.861 123.110 121.223 0.042 0.000 2.021 174 L HA -0.022 4.319 4.340 0.002 0.000 0.215 174 L C 0.065 176.836 176.870 -0.165 0.000 1.074 174 L CA 2.063 56.870 54.840 -0.055 0.000 0.760 174 L CB -1.102 40.907 42.059 -0.083 0.000 0.889 174 L HN 0.122 nan 8.230 nan 0.000 0.433 175 P HA -0.172 nan 4.420 nan 0.000 0.218 175 P C 1.582 178.764 177.300 -0.197 0.000 1.148 175 P CA 1.440 64.321 63.100 -0.365 0.000 0.822 175 P CB -0.113 31.365 31.700 -0.371 0.000 0.784 176 F N 0.032 119.851 119.950 -0.218 0.000 2.113 176 F HA -0.127 4.401 4.527 0.002 0.000 0.297 176 F C 1.999 177.717 175.800 -0.137 0.000 1.103 176 F CA 1.684 59.588 58.000 -0.160 0.000 1.248 176 F CB -1.193 37.741 39.000 -0.109 0.000 0.999 176 F HN -0.099 nan 8.300 nan 0.000 0.475 177 N N 0.153 118.927 118.700 0.123 0.000 2.166 177 N HA -0.175 4.566 4.740 0.002 0.000 0.186 177 N C 1.882 177.409 175.510 0.030 0.000 1.019 177 N CA 1.421 54.540 53.050 0.114 0.000 0.856 177 N CB -0.198 38.410 38.487 0.201 0.000 0.993 177 N HN 0.199 nan 8.380 nan 0.000 0.426 178 I N 0.900 121.387 120.570 -0.139 0.000 2.163 178 I HA -0.237 3.934 4.170 0.002 0.000 0.240 178 I C 2.451 178.256 176.117 -0.520 0.000 1.081 178 I CA 0.933 62.046 61.300 -0.312 0.000 1.353 178 I CB -0.352 37.349 38.000 -0.499 0.000 1.054 178 I HN 0.167 nan 8.210 nan 0.000 0.407 179 A N -0.329 122.202 122.820 -0.482 0.000 1.933 179 A HA -0.229 4.092 4.320 0.002 0.000 0.218 179 A C 2.474 179.861 177.584 -0.329 0.000 1.175 179 A CA 2.127 53.854 52.037 -0.517 0.000 0.628 179 A CB -0.798 17.963 19.000 -0.398 0.000 0.814 179 A HN 0.408 nan 8.150 nan 0.000 0.444 180 S N -1.557 113.980 115.700 -0.272 0.000 2.353 180 S HA -0.202 4.269 4.470 0.002 0.000 0.222 180 S C 1.919 176.310 174.600 -0.348 0.000 1.035 180 S CA 1.781 59.832 58.200 -0.249 0.000 1.025 180 S CB -0.545 62.552 63.200 -0.172 0.000 0.902 180 S HN 0.608 nan 8.310 nan 0.000 0.440 181 Y N 1.478 121.520 120.300 -0.430 0.000 2.242 181 Y HA 0.106 4.657 4.550 0.001 0.000 0.291 181 Y C 2.696 178.242 175.900 -0.590 0.000 1.137 181 Y CA 0.855 58.614 58.100 -0.568 0.000 1.181 181 Y CB -0.658 37.321 38.460 -0.802 0.000 0.989 181 Y HN 0.385 nan 8.280 nan 0.000 0.527 182 A N -0.523 121.952 122.820 -0.574 0.000 1.972 182 A HA -0.165 4.156 4.320 0.002 0.000 0.219 182 A C 2.108 179.734 177.584 0.070 0.000 1.169 182 A CA 1.444 53.277 52.037 -0.340 0.000 0.635 182 A CB -0.861 17.797 19.000 -0.571 0.000 0.810 182 A HN 0.422 nan 8.150 nan 0.000 0.446 183 L N -0.970 120.273 121.223 0.032 0.000 2.072 183 L HA -0.025 4.316 4.340 0.002 0.000 0.205 183 L C 2.189 179.045 176.870 -0.022 0.000 1.079 183 L CA 1.635 56.498 54.840 0.038 0.000 0.752 183 L CB -0.560 41.400 42.059 -0.165 0.000 0.906 183 L HN 0.349 nan 8.230 nan 0.000 0.436 184 L N -1.292 119.879 121.223 -0.087 0.000 2.046 184 L HA -0.135 4.206 4.340 0.002 0.000 0.208 184 L C 2.349 179.265 176.870 0.076 0.000 1.077 184 L CA 1.699 56.514 54.840 -0.041 0.000 0.747 184 L CB -0.638 41.350 42.059 -0.119 0.000 0.896 184 L HN 0.102 nan 8.230 nan 0.000 0.432 185 V N -0.536 119.446 119.914 0.113 0.000 2.343 185 V HA -0.325 3.796 4.120 0.002 0.000 0.247 185 V C 2.568 178.717 176.094 0.091 0.000 1.051 185 V CA 1.967 64.373 62.300 0.175 0.000 1.036 185 V CB -1.010 30.900 31.823 0.146 0.000 0.654 185 V HN 0.561 nan 8.190 nan 0.000 0.451 186 H N -0.680 118.428 119.070 0.063 0.000 2.353 186 H HA -0.116 4.441 4.556 0.001 0.000 0.300 186 H C 2.395 177.734 175.328 0.018 0.000 1.090 186 H CA 2.122 58.204 56.048 0.057 0.000 1.327 186 H CB -0.073 29.729 29.762 0.066 0.000 1.383 186 H HN 0.383 nan 8.280 nan 0.000 0.508 187 M N -0.517 119.127 119.600 0.074 0.000 2.099 187 M HA -0.170 4.311 4.480 0.002 0.000 0.262 187 M C 2.505 178.795 176.300 -0.016 0.000 1.067 187 M CA 1.253 56.495 55.300 -0.097 0.000 1.124 187 M CB -0.074 32.323 32.600 -0.339 0.000 1.353 187 M HN 0.141 nan 8.290 nan 0.000 0.410 188 M N 0.052 119.641 119.600 -0.018 0.000 2.086 188 M HA -0.133 4.348 4.480 0.002 0.000 0.261 188 M C 2.531 178.807 176.300 -0.041 0.000 1.067 188 M CA 1.900 57.160 55.300 -0.067 0.000 1.116 188 M CB -1.270 31.251 32.600 -0.132 0.000 1.348 188 M HN 0.370 nan 8.290 nan 0.000 0.407 189 A N -0.469 122.350 122.820 -0.001 0.000 1.902 189 A HA -0.230 4.091 4.320 0.002 0.000 0.217 189 A C 2.114 179.711 177.584 0.022 0.000 1.181 189 A CA 1.877 53.915 52.037 0.002 0.000 0.623 189 A CB -0.852 18.145 19.000 -0.006 0.000 0.818 189 A HN 0.628 nan 8.150 nan 0.000 0.443 190 Q N -1.185 118.652 119.800 0.061 0.000 2.119 190 Q HA -0.204 4.137 4.340 0.002 0.000 0.201 190 Q C 2.054 178.094 176.000 0.067 0.000 0.972 190 Q CA 1.381 57.235 55.803 0.086 0.000 0.847 190 Q CB -0.088 28.743 28.738 0.155 0.000 0.903 190 Q HN 0.612 nan 8.270 nan 0.000 0.433 191 Q N -0.789 119.049 119.800 0.063 0.000 2.172 191 Q HA -0.074 4.266 4.340 0.002 0.000 0.200 191 Q C 1.664 177.659 176.000 -0.008 0.000 0.964 191 Q CA 0.901 56.722 55.803 0.031 0.000 0.855 191 Q CB 0.079 28.828 28.738 0.019 0.000 0.918 191 Q HN 0.439 nan 8.270 nan 0.000 0.444 192 C N 0.911 120.198 119.300 -0.021 0.000 2.855 192 C HA 0.133 4.594 4.460 0.002 0.000 0.279 192 C C 0.101 175.079 174.990 -0.020 0.000 1.270 192 C CA -0.730 58.268 59.018 -0.034 0.000 1.702 192 C CB -0.649 27.055 27.740 -0.059 0.000 1.949 192 C HN 0.469 nan 8.230 nan 0.000 0.618 193 D N 1.220 121.617 120.400 -0.005 0.000 2.708 193 D HA -0.150 4.491 4.640 0.002 0.000 0.236 193 D C -0.261 176.038 176.300 -0.002 0.000 1.146 193 D CA 0.808 54.808 54.000 0.000 0.000 0.662 193 D CB -0.836 39.961 40.800 -0.004 0.000 1.059 193 D HN 0.495 nan 8.370 nan 0.000 0.428 194 L N -0.130 121.092 121.223 -0.001 0.000 2.303 194 L HA 0.410 4.751 4.340 0.002 0.000 0.266 194 L C 0.913 177.787 176.870 0.006 0.000 1.011 194 L CA -0.957 53.883 54.840 -0.000 0.000 0.818 194 L CB 1.557 43.613 42.059 -0.006 0.000 1.326 194 L HN -0.208 nan 8.230 nan 0.000 0.435 195 E N 0.785 120.990 120.200 0.008 0.000 2.283 195 E HA 0.314 4.665 4.350 0.002 0.000 0.267 195 E C -0.835 175.761 176.600 -0.006 0.000 1.045 195 E CA -0.541 55.864 56.400 0.008 0.000 0.884 195 E CB 2.185 31.896 29.700 0.018 0.000 1.106 195 E HN 0.331 nan 8.360 nan 0.000 0.408 196 V N -0.399 119.489 119.914 -0.044 0.000 2.530 196 V HA 0.627 4.748 4.120 0.002 0.000 0.282 196 V C 0.650 176.746 176.094 0.003 0.000 1.048 196 V CA 0.009 62.259 62.300 -0.083 0.000 0.997 196 V CB 0.847 32.482 31.823 -0.313 0.000 0.987 196 V HN 0.685 nan 8.190 nan 0.000 0.477 197 G N 3.270 112.101 108.800 0.053 0.000 3.392 197 G HA2 0.380 4.341 3.960 0.002 0.000 0.188 197 G HA3 0.380 4.341 3.960 0.002 0.000 0.188 197 G C -0.627 174.341 174.900 0.114 0.000 1.485 197 G CA -0.368 44.787 45.100 0.091 0.000 0.943 197 G HN 0.697 nan 8.290 nan 0.000 0.627 198 D N -0.435 120.048 120.400 0.137 0.000 2.217 198 D HA 0.484 5.125 4.640 0.002 0.000 0.248 198 D C -1.416 175.022 176.300 0.230 0.000 1.008 198 D CA -0.207 53.886 54.000 0.155 0.000 0.914 198 D CB 2.248 43.098 40.800 0.084 0.000 1.182 198 D HN 0.048 nan 8.370 nan 0.000 0.451 199 F N 1.900 121.933 119.950 0.138 0.000 2.427 199 F HA 0.380 4.908 4.527 0.001 0.000 0.348 199 F C -1.185 174.743 175.800 0.213 0.000 1.125 199 F CA -0.879 57.210 58.000 0.148 0.000 0.989 199 F CB 0.945 40.029 39.000 0.139 0.000 1.165 199 F HN -0.025 nan 8.300 nan 0.000 0.442 200 V N 6.804 126.413 119.914 -0.508 0.000 2.350 200 V HA 0.138 4.259 4.120 0.002 0.000 0.276 200 V C -0.945 174.750 176.094 -0.665 0.000 1.028 200 V CA -0.705 61.328 62.300 -0.445 0.000 0.860 200 V CB 0.930 32.598 31.823 -0.258 0.000 0.990 200 V HN 0.834 nan 8.190 nan 0.000 0.453 201 W N 4.783 125.711 121.300 -0.620 0.000 2.349 201 W HA 0.624 5.285 4.660 0.001 0.000 0.309 201 W C -0.064 176.316 176.519 -0.232 0.000 1.083 201 W CA -0.035 57.058 57.345 -0.419 0.000 1.224 201 W CB 1.442 30.831 29.460 -0.119 0.000 1.256 201 W HN 0.541 nan 8.180 nan 0.000 0.461 202 T N 4.962 118.933 114.554 -0.972 0.000 2.824 202 T HA 0.656 5.007 4.350 0.002 0.000 0.282 202 T C -0.171 173.593 174.700 -1.561 0.000 0.993 202 T CA -0.531 61.008 62.100 -0.935 0.000 0.967 202 T CB 1.433 70.007 68.868 -0.491 0.000 0.960 202 T HN 0.575 nan 8.240 nan 0.000 0.441 203 G N 0.721 108.708 108.800 -1.355 0.000 2.482 203 G HA2 0.628 4.589 3.960 0.002 0.000 0.317 203 G HA3 0.628 4.589 3.960 0.002 0.000 0.317 203 G C 0.406 174.886 174.900 -0.700 0.000 1.241 203 G CA -0.563 43.861 45.100 -1.126 0.000 0.967 203 G HN 0.819 nan 8.290 nan 0.000 0.482 204 G N -0.233 108.227 108.800 -0.567 0.000 2.908 204 G HA2 0.174 4.135 3.960 0.002 0.000 0.188 204 G HA3 0.174 4.135 3.960 0.002 0.000 0.188 204 G C -0.069 174.898 174.900 0.112 0.000 1.903 204 G CA 0.010 44.960 45.100 -0.250 0.000 0.883 204 G HN 0.559 nan 8.290 nan 0.000 0.515 205 D N 1.513 122.103 120.400 0.316 0.000 2.359 205 D HA 0.235 4.876 4.640 0.002 0.000 0.250 205 D C -0.415 176.083 176.300 0.331 0.000 1.264 205 D CA 0.210 54.432 54.000 0.371 0.000 0.911 205 D CB 0.015 40.998 40.800 0.306 0.000 1.056 205 D HN -0.026 nan 8.370 nan 0.000 0.499 206 T N 5.663 120.364 114.554 0.245 0.000 2.749 206 T HA 0.311 4.662 4.350 0.002 0.000 0.287 206 T C -0.023 174.741 174.700 0.106 0.000 0.970 206 T CA -0.643 61.539 62.100 0.136 0.000 0.980 206 T CB 0.786 69.762 68.868 0.180 0.000 0.924 206 T HN 0.440 nan 8.240 nan 0.000 0.456 207 H N 1.641 120.731 119.070 0.034 0.000 2.985 207 H HA 0.631 5.188 4.556 0.001 0.000 0.360 207 H C -1.760 173.532 175.328 -0.062 0.000 1.221 207 H CA -1.352 54.662 56.048 -0.055 0.000 1.121 207 H CB 1.130 30.798 29.762 -0.157 0.000 1.854 207 H HN 0.360 nan 8.280 nan 0.000 0.551 208 L N 2.059 123.313 121.223 0.052 0.000 2.341 208 L HA 0.305 4.646 4.340 0.002 0.000 0.278 208 L C -0.825 176.040 176.870 -0.008 0.000 1.005 208 L CA -0.980 53.905 54.840 0.075 0.000 0.818 208 L CB 1.448 43.543 42.059 0.061 0.000 1.259 208 L HN 0.493 nan 8.230 nan 0.000 0.418 209 Y N 0.885 121.195 120.300 0.017 0.000 2.397 209 Y HA -0.073 4.478 4.550 0.002 0.000 0.335 209 Y C 1.791 177.614 175.900 -0.128 0.000 1.213 209 Y CA 0.548 58.556 58.100 -0.153 0.000 1.391 209 Y CB 1.317 39.480 38.460 -0.495 0.000 1.293 209 Y HN 0.746 nan 8.280 nan 0.000 0.557 210 S N 0.542 116.282 115.700 0.067 0.000 2.402 210 S HA -0.254 4.217 4.470 0.002 0.000 0.233 210 S C 1.063 175.689 174.600 0.043 0.000 1.030 210 S CA 1.512 59.739 58.200 0.046 0.000 1.003 210 S CB -0.483 62.743 63.200 0.042 0.000 0.813 210 S HN 0.826 nan 8.310 nan 0.000 0.477 211 N N 0.580 119.295 118.700 0.025 0.000 2.362 211 N HA 0.044 4.785 4.740 0.002 0.000 0.211 211 N C 0.327 175.925 175.510 0.148 0.000 1.170 211 N CA 0.048 53.126 53.050 0.046 0.000 0.828 211 N CB -0.962 37.543 38.487 0.030 0.000 1.034 211 N HN 0.713 nan 8.380 nan 0.000 0.475 212 H N -1.131 117.916 119.070 -0.039 0.000 3.058 212 H HA 0.273 4.830 4.556 0.001 0.000 0.266 212 H C 1.067 176.257 175.328 -0.229 0.000 1.135 212 H CA -0.499 55.423 56.048 -0.211 0.000 1.174 212 H CB 0.633 30.301 29.762 -0.155 0.000 1.581 212 H HN 0.010 nan 8.280 nan 0.000 0.553 213 M N 0.806 120.421 119.600 0.025 0.000 2.080 213 M HA -0.162 4.319 4.480 0.002 0.000 0.260 213 M C 1.284 177.615 176.300 0.050 0.000 1.068 213 M CA 1.442 56.757 55.300 0.024 0.000 1.109 213 M CB -0.576 32.085 32.600 0.101 0.000 1.342 213 M HN 0.269 nan 8.290 nan 0.000 0.405 214 D N 0.047 120.472 120.400 0.041 0.000 2.117 214 D HA -0.149 4.492 4.640 0.002 0.000 0.197 214 D C 2.149 178.442 176.300 -0.012 0.000 0.987 214 D CA 1.143 55.175 54.000 0.053 0.000 0.829 214 D CB -0.221 40.591 40.800 0.020 0.000 0.961 214 D HN 0.373 nan 8.370 nan 0.000 0.460 215 Q N -0.194 119.510 119.800 -0.160 0.000 2.084 215 Q HA -0.061 4.280 4.340 0.002 0.000 0.202 215 Q C 2.214 178.142 176.000 -0.121 0.000 0.978 215 Q CA 1.426 57.075 55.803 -0.256 0.000 0.844 215 Q CB -0.513 27.753 28.738 -0.788 0.000 0.898 215 Q HN 0.189 nan 8.270 nan 0.000 0.426 216 T N 0.029 114.466 114.554 -0.195 0.000 2.708 216 T HA -0.146 4.205 4.350 0.002 0.000 0.266 216 T C 1.387 176.013 174.700 -0.124 0.000 1.037 216 T CA 1.396 63.450 62.100 -0.077 0.000 1.146 216 T CB -0.289 68.459 68.868 -0.200 0.000 0.865 216 T HN 0.375 nan 8.240 nan 0.000 0.435 217 H N 0.205 119.286 119.070 0.019 0.000 2.457 217 H HA 0.093 4.650 4.556 0.002 0.000 0.294 217 H C 2.228 177.567 175.328 0.019 0.000 1.064 217 H CA 0.757 56.814 56.048 0.014 0.000 1.330 217 H CB -0.373 29.390 29.762 0.002 0.000 1.395 217 H HN 0.183 nan 8.280 nan 0.000 0.541 218 L N 1.102 122.394 121.223 0.115 0.000 2.056 218 L HA -0.136 4.205 4.340 0.002 0.000 0.207 218 L C 2.636 179.545 176.870 0.065 0.000 1.078 218 L CA 1.556 56.444 54.840 0.081 0.000 0.749 218 L CB -0.491 41.609 42.059 0.070 0.000 0.901 218 L HN 0.127 nan 8.230 nan 0.000 0.433 219 Q N -0.794 119.064 119.800 0.097 0.000 2.079 219 Q HA -0.186 4.155 4.340 0.002 0.000 0.200 219 Q C 2.246 178.260 176.000 0.023 0.000 0.974 219 Q CA 1.725 57.578 55.803 0.084 0.000 0.840 219 Q CB -0.197 28.659 28.738 0.197 0.000 0.898 219 Q HN 0.567 nan 8.270 nan 0.000 0.430 220 L N 0.740 121.980 121.223 0.028 0.000 2.265 220 L HA -0.135 4.205 4.340 0.002 0.000 0.215 220 L C 2.280 179.157 176.870 0.011 0.000 1.117 220 L CA 1.150 55.997 54.840 0.011 0.000 0.782 220 L CB -0.300 41.768 42.059 0.014 0.000 0.914 220 L HN 0.316 nan 8.230 nan 0.000 0.441 221 S N -1.116 114.593 115.700 0.014 0.000 2.603 221 S HA 0.045 4.516 4.470 0.002 0.000 0.220 221 S C 0.853 175.432 174.600 -0.035 0.000 0.967 221 S CA -0.241 57.962 58.200 0.005 0.000 0.920 221 S CB -0.100 63.112 63.200 0.020 0.000 0.773 221 S HN 0.315 nan 8.310 nan 0.000 0.529 222 R N 1.285 121.729 120.500 -0.094 0.000 2.540 222 R HA 0.467 4.808 4.340 0.002 0.000 0.287 222 R C -0.567 175.658 176.300 -0.124 0.000 0.980 222 R CA -0.622 55.346 56.100 -0.220 0.000 0.966 222 R CB 0.640 30.601 30.300 -0.565 0.000 1.106 222 R HN 0.204 nan 8.270 nan 0.000 0.480 223 E N 2.818 122.993 120.200 -0.042 0.000 2.200 223 E HA 0.233 4.584 4.350 0.002 0.000 0.283 223 E C -2.244 174.450 176.600 0.157 0.000 1.015 223 E CA -2.169 54.273 56.400 0.070 0.000 0.819 223 E CB 1.309 31.070 29.700 0.102 0.000 1.081 223 E HN 0.272 nan 8.360 nan 0.000 0.397 224 P HA 0.056 nan 4.420 nan 0.000 0.269 224 P C 0.014 177.406 177.300 0.154 0.000 1.209 224 P CA 0.120 63.309 63.100 0.147 0.000 0.776 224 P CB 0.744 32.511 31.700 0.113 0.000 0.876 225 R N 2.672 123.262 120.500 0.150 0.000 2.608 225 R HA 0.493 4.834 4.340 0.002 0.000 0.255 225 R C -2.217 174.138 176.300 0.091 0.000 1.086 225 R CA -1.892 54.263 56.100 0.091 0.000 1.125 225 R CB -0.646 29.677 30.300 0.038 0.000 1.193 225 R HN 0.331 nan 8.270 nan 0.000 0.553 226 P HA 0.097 nan 4.420 nan 0.000 0.268 226 P C -0.276 177.086 177.300 0.102 0.000 1.205 226 P CA 0.009 63.155 63.100 0.077 0.000 0.771 226 P CB 0.410 32.146 31.700 0.060 0.000 0.858 227 L N 5.342 126.626 121.223 0.103 0.000 2.485 227 L HA 0.162 4.503 4.340 0.002 0.000 0.275 227 L C -1.513 175.431 176.870 0.123 0.000 1.207 227 L CA -1.503 53.406 54.840 0.114 0.000 0.855 227 L CB -0.051 42.066 42.059 0.097 0.000 1.114 227 L HN 0.305 nan 8.230 nan 0.000 0.485 228 P HA 0.146 nan 4.420 nan 0.000 0.275 228 P C -1.306 176.050 177.300 0.093 0.000 1.266 228 P CA -0.467 62.703 63.100 0.117 0.000 0.793 228 P CB 0.743 32.489 31.700 0.077 0.000 1.074 229 K N 0.494 120.915 120.400 0.034 0.000 2.270 229 K HA 0.478 4.799 4.320 0.002 0.000 0.255 229 K C -0.546 175.987 176.600 -0.111 0.000 0.936 229 K CA -0.998 55.294 56.287 0.009 0.000 0.809 229 K CB 1.367 33.875 32.500 0.014 0.000 1.131 229 K HN 0.359 nan 8.250 nan 0.000 0.427 230 L N 3.250 124.365 121.223 -0.180 0.000 2.282 230 L HA 0.469 4.810 4.340 0.002 0.000 0.288 230 L C -1.120 175.613 176.870 -0.228 0.000 1.033 230 L CA -0.445 54.165 54.840 -0.384 0.000 0.807 230 L CB 0.628 42.238 42.059 -0.748 0.000 1.209 230 L HN 0.489 nan 8.230 nan 0.000 0.423 231 I N 6.258 126.718 120.570 -0.183 0.000 2.418 231 I HA 0.401 4.572 4.170 0.002 0.000 0.287 231 I C -0.462 175.595 176.117 -0.100 0.000 1.008 231 I CA -0.047 61.190 61.300 -0.106 0.000 1.104 231 I CB 1.625 39.577 38.000 -0.080 0.000 1.264 231 I HN 0.445 nan 8.210 nan 0.000 0.438 232 I N 6.652 127.181 120.570 -0.069 0.000 2.321 232 I HA 0.270 4.441 4.170 0.002 0.000 0.291 232 I C 0.782 176.840 176.117 -0.098 0.000 0.998 232 I CA -0.528 60.715 61.300 -0.095 0.000 1.227 232 I CB 1.086 39.081 38.000 -0.008 0.000 1.368 232 I HN 0.552 nan 8.210 nan 0.000 0.466 233 K N 4.852 125.162 120.400 -0.150 0.000 2.444 233 K HA 0.169 4.490 4.320 0.002 0.000 0.193 233 K C 0.411 176.942 176.600 -0.114 0.000 1.024 233 K CA 0.281 56.496 56.287 -0.119 0.000 1.077 233 K CB 0.285 32.710 32.500 -0.125 0.000 0.833 233 K HN 0.458 nan 8.250 nan 0.000 0.517 234 R N 0.338 120.757 120.500 -0.134 0.000 2.692 234 R HA 0.223 4.564 4.340 0.002 0.000 0.269 234 R C -1.754 174.455 176.300 -0.151 0.000 1.030 234 R CA -0.775 55.241 56.100 -0.140 0.000 0.882 234 R CB 1.248 31.442 30.300 -0.178 0.000 1.250 234 R HN -0.157 nan 8.270 nan 0.000 0.465 235 K N 3.529 123.840 120.400 -0.148 0.000 2.530 235 K HA 0.397 4.718 4.320 0.002 0.000 0.230 235 K C -2.416 174.049 176.600 -0.224 0.000 1.002 235 K CA -1.763 54.434 56.287 -0.150 0.000 1.014 235 K CB 1.311 33.772 32.500 -0.065 0.000 1.286 235 K HN 0.325 nan 8.250 nan 0.000 0.480 236 P HA 0.023 nan 4.420 nan 0.000 0.271 236 P C 0.369 177.544 177.300 -0.209 0.000 1.233 236 P CA -0.305 62.576 63.100 -0.365 0.000 0.789 236 P CB 0.707 32.025 31.700 -0.637 0.000 0.951 237 E N -0.428 119.696 120.200 -0.127 0.000 2.204 237 E HA -0.048 4.303 4.350 0.002 0.000 0.194 237 E C 0.689 177.268 176.600 -0.035 0.000 0.989 237 E CA 1.111 57.475 56.400 -0.060 0.000 0.824 237 E CB -0.094 29.589 29.700 -0.029 0.000 0.756 237 E HN 0.564 nan 8.360 nan 0.000 0.477 238 S N -1.024 114.654 115.700 -0.037 0.000 2.618 238 S HA 0.289 4.760 4.470 0.002 0.000 0.277 238 S C 0.591 175.182 174.600 -0.015 0.000 1.138 238 S CA -0.833 57.366 58.200 -0.001 0.000 0.844 238 S CB 1.313 64.581 63.200 0.113 0.000 1.127 238 S HN -0.064 nan 8.310 nan 0.000 0.474 239 I N 0.464 120.966 120.570 -0.113 0.000 2.700 239 I HA 0.030 4.201 4.170 0.002 0.000 0.261 239 I C 0.379 176.467 176.117 -0.048 0.000 1.219 239 I CA 1.010 62.276 61.300 -0.056 0.000 1.463 239 I CB -0.849 36.947 38.000 -0.339 0.000 1.092 239 I HN 0.701 nan 8.210 nan 0.000 0.452 240 F N -0.004 120.076 119.950 0.217 0.000 2.765 240 F HA 0.112 4.641 4.527 0.002 0.000 0.302 240 F C 1.425 177.320 175.800 0.158 0.000 1.111 240 F CA -0.046 58.066 58.000 0.186 0.000 1.359 240 F CB -0.308 38.765 39.000 0.122 0.000 1.097 240 F HN 0.019 nan 8.300 nan 0.000 0.577 241 D N -1.318 119.221 120.400 0.231 0.000 2.402 241 D HA 0.025 4.666 4.640 0.002 0.000 0.216 241 D C 0.004 176.312 176.300 0.014 0.000 1.128 241 D CA 0.121 54.177 54.000 0.093 0.000 0.833 241 D CB -0.042 40.751 40.800 -0.012 0.000 0.971 241 D HN 0.128 nan 8.370 nan 0.000 0.503 242 Y N 1.067 121.421 120.300 0.090 0.000 2.379 242 Y HA 0.252 4.803 4.550 0.001 0.000 0.337 242 Y C 1.291 177.260 175.900 0.114 0.000 1.238 242 Y CA 0.164 58.296 58.100 0.053 0.000 1.405 242 Y CB 0.831 39.363 38.460 0.120 0.000 1.310 242 Y HN -0.405 nan 8.280 nan 0.000 0.569 243 R N 1.103 121.723 120.500 0.200 0.000 2.854 243 R HA 0.221 4.562 4.340 0.002 0.000 0.271 243 R C 0.359 176.829 176.300 0.282 0.000 0.994 243 R CA -0.853 55.388 56.100 0.235 0.000 0.945 243 R CB 0.968 31.351 30.300 0.138 0.000 1.194 243 R HN 0.689 nan 8.270 nan 0.000 0.476 244 F N 1.951 122.016 119.950 0.192 0.000 2.154 244 F HA -0.184 4.344 4.527 0.002 0.000 0.301 244 F C 1.345 177.243 175.800 0.163 0.000 1.087 244 F CA 1.932 60.030 58.000 0.164 0.000 1.274 244 F CB 0.237 39.243 39.000 0.009 0.000 1.009 244 F HN 0.586 nan 8.300 nan 0.000 0.485 245 E N 0.136 120.359 120.200 0.039 0.000 2.409 245 E HA -0.147 4.204 4.350 0.002 0.000 0.198 245 E C 1.577 178.054 176.600 -0.204 0.000 1.024 245 E CA 1.058 57.398 56.400 -0.101 0.000 0.861 245 E CB -0.480 29.235 29.700 0.025 0.000 0.788 245 E HN 0.458 nan 8.360 nan 0.000 0.521 246 D N -0.488 119.727 120.400 -0.308 0.000 2.347 246 D HA -0.040 4.601 4.640 0.002 0.000 0.215 246 D C -0.241 175.703 176.300 -0.594 0.000 0.976 246 D CA 0.524 54.242 54.000 -0.469 0.000 0.884 246 D CB 0.075 40.526 40.800 -0.582 0.000 0.915 246 D HN 0.148 nan 8.370 nan 0.000 0.526 247 F N 0.556 120.361 119.950 -0.241 0.000 2.422 247 F HA 0.469 4.996 4.527 0.001 0.000 0.333 247 F C 0.530 176.118 175.800 -0.353 0.000 1.095 247 F CA -1.023 56.789 58.000 -0.312 0.000 1.038 247 F CB 1.488 40.255 39.000 -0.387 0.000 1.156 247 F HN -0.398 nan 8.300 nan 0.000 0.483 248 E N 2.429 122.555 120.200 -0.123 0.000 2.278 248 E HA 0.513 4.864 4.350 0.002 0.000 0.272 248 E C -1.868 174.617 176.600 -0.192 0.000 0.890 248 E CA -0.602 55.703 56.400 -0.158 0.000 0.770 248 E CB 1.693 31.319 29.700 -0.123 0.000 1.212 248 E HN 0.523 nan 8.360 nan 0.000 0.415 249 I N 3.249 123.702 120.570 -0.195 0.000 2.339 249 I HA 0.379 4.550 4.170 0.002 0.000 0.290 249 I C -0.737 175.326 176.117 -0.090 0.000 0.994 249 I CA -0.041 61.133 61.300 -0.211 0.000 1.191 249 I CB 1.023 38.855 38.000 -0.278 0.000 1.343 249 I HN 0.534 nan 8.210 nan 0.000 0.458 250 E N 4.298 124.460 120.200 -0.063 0.000 2.244 250 E HA 0.640 4.991 4.350 0.002 0.000 0.266 250 E C 0.213 176.835 176.600 0.036 0.000 0.914 250 E CA -0.372 56.023 56.400 -0.008 0.000 0.794 250 E CB 1.615 31.303 29.700 -0.020 0.000 1.210 250 E HN 0.824 nan 8.360 nan 0.000 0.414 251 G N 1.777 110.609 108.800 0.053 0.000 2.198 251 G HA2 -0.295 3.666 3.960 0.002 0.000 0.257 251 G HA3 -0.295 3.666 3.960 0.002 0.000 0.257 251 G C -0.802 174.180 174.900 0.136 0.000 1.042 251 G CA 0.299 45.440 45.100 0.068 0.000 0.791 251 G HN 0.389 nan 8.290 nan 0.000 0.502 252 Y N 1.087 121.378 120.300 -0.016 0.000 2.434 252 Y HA 0.560 5.111 4.550 0.001 0.000 0.341 252 Y C -0.264 175.625 175.900 -0.019 0.000 0.965 252 Y CA -2.033 56.060 58.100 -0.012 0.000 1.205 252 Y CB 1.361 39.812 38.460 -0.015 0.000 1.121 252 Y HN 0.136 nan 8.280 nan 0.000 0.507 253 D N 8.898 129.158 120.400 -0.233 0.000 2.434 253 D HA 0.324 4.965 4.640 0.002 0.000 0.275 253 D C -2.927 173.140 176.300 -0.388 0.000 1.172 253 D CA -1.964 51.860 54.000 -0.294 0.000 0.916 253 D CB 0.941 41.650 40.800 -0.151 0.000 1.041 253 D HN 0.245 nan 8.370 nan 0.000 0.501 254 P HA 0.187 nan 4.420 nan 0.000 0.278 254 P C -0.063 177.101 177.300 -0.226 0.000 1.258 254 P CA -0.413 62.448 63.100 -0.397 0.000 0.811 254 P CB 1.200 32.567 31.700 -0.555 0.000 1.063 255 H N 0.495 119.506 119.070 -0.099 0.000 2.660 255 H HA 0.155 4.712 4.556 0.001 0.000 0.374 255 H C -1.643 173.660 175.328 -0.043 0.000 1.291 255 H CA -0.802 55.217 56.048 -0.048 0.000 1.437 255 H CB -0.220 29.538 29.762 -0.007 0.000 1.509 255 H HN 0.362 nan 8.280 nan 0.000 0.614 256 P HA -0.018 nan 4.420 nan 0.000 0.269 256 P C 0.310 177.657 177.300 0.078 0.000 1.209 256 P CA -0.158 62.981 63.100 0.065 0.000 0.776 256 P CB 0.348 32.084 31.700 0.061 0.000 0.876 257 G N 1.869 110.706 108.800 0.062 0.000 2.594 257 G HA2 0.415 4.376 3.960 0.002 0.000 0.243 257 G HA3 0.415 4.376 3.960 0.002 0.000 0.243 257 G C -0.375 174.585 174.900 0.099 0.000 1.229 257 G CA -0.544 44.602 45.100 0.078 0.000 0.843 257 G HN 0.452 nan 8.290 nan 0.000 0.578 258 I N 1.339 121.993 120.570 0.140 0.000 2.468 258 I HA 0.241 4.412 4.170 0.002 0.000 0.285 258 I C -0.452 175.790 176.117 0.209 0.000 1.039 258 I CA -1.089 60.322 61.300 0.184 0.000 1.074 258 I CB 2.066 40.246 38.000 0.300 0.000 1.228 258 I HN 0.140 nan 8.210 nan 0.000 0.436 259 K N 4.651 125.125 120.400 0.122 0.000 2.218 259 K HA 0.800 5.121 4.320 0.002 0.000 0.276 259 K C -0.416 176.215 176.600 0.052 0.000 1.022 259 K CA -0.337 56.009 56.287 0.098 0.000 0.946 259 K CB 1.897 34.432 32.500 0.058 0.000 1.000 259 K HN 0.761 nan 8.250 nan 0.000 0.468 260 A N 3.638 126.487 122.820 0.048 0.000 2.520 260 A HA 0.537 4.858 4.320 0.002 0.000 0.298 260 A C -2.633 174.975 177.584 0.041 0.000 1.051 260 A CA -1.291 50.711 52.037 -0.059 0.000 0.690 260 A CB 1.213 19.977 19.000 -0.393 0.000 1.281 260 A HN 0.515 nan 8.150 nan 0.000 0.402 261 P HA 0.323 nan 4.420 nan 0.000 0.275 261 P C -0.336 177.061 177.300 0.162 0.000 1.227 261 P CA -0.063 63.097 63.100 0.100 0.000 0.781 261 P CB 1.452 33.190 31.700 0.063 0.000 0.906 262 V N 2.703 122.665 119.914 0.079 0.000 2.567 262 V HA 0.504 4.625 4.120 0.002 0.000 0.289 262 V C 0.050 176.131 176.094 -0.022 0.000 1.049 262 V CA -0.574 61.768 62.300 0.070 0.000 0.969 262 V CB 0.886 32.785 31.823 0.127 0.000 0.995 262 V HN 0.798 nan 8.190 nan 0.000 0.471 263 A N 7.603 130.329 122.820 -0.157 0.000 2.309 263 A HA 0.640 4.961 4.320 0.002 0.000 0.290 263 A C -0.086 177.562 177.584 0.107 0.000 1.206 263 A CA -0.450 51.470 52.037 -0.195 0.000 0.850 263 A CB -0.015 18.592 19.000 -0.655 0.000 1.118 263 A HN 0.819 nan 8.150 nan 0.000 0.523 264 I N 0.000 120.640 120.570 0.117 0.000 2.984 264 I HA 0.000 4.171 4.170 0.002 0.000 0.288 264 I CA 0.000 61.442 61.300 0.237 0.000 1.566 264 I CB 0.000 37.945 38.000 -0.091 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494