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 1g3i_1_E DATA FIRST_RESID 2 DATA SEQUENCE SEMTPREIVS ELDQHIIGQA DAKRAVAIAL RNRWRRMQLQ EPLRHEVTPK DATA SEQUENCE NILMIGPTGV GKTEIARRLA KLANAPFIKV EATKFTXXXX XXXEVDSIIR DATA SEQUENCE DLTDSAMKLV RQQEIAKNRX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXNPEELK QKAIDAVEQN DATA SEQUENCE GIVFIDEIDK ICKKXXXXGA DVSREGVQRD LLPLVEGSTV STKHGMVKTD DATA SEQUENCE HILFIASGAF QVARPSDLIP ELQGRLPIRV ELTALSAADF ERILTEPHAS DATA SEQUENCE LTEQYKALMA TEGVNIAFTT DAVKKIAEAA FRVNEKTENI GARRLHTVME DATA SEQUENCE RLMDKISFSA SDMNGQTVNI DAAYVADALG EVVENEDLSR FIL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.595 174.600 -0.008 0.000 1.055 2 S CA 0.000 58.247 58.200 0.078 0.000 1.107 2 S CB 0.000 63.405 63.200 0.341 0.000 0.593 3 E N 0.061 120.136 120.200 -0.210 0.000 2.411 3 E HA 0.472 4.822 4.350 -0.000 0.000 0.279 3 E C -1.198 175.210 176.600 -0.319 0.000 1.132 3 E CA -0.424 55.837 56.400 -0.231 0.000 0.876 3 E CB 0.380 29.943 29.700 -0.228 0.000 1.335 3 E HN 0.130 nan 8.360 nan 0.000 0.436 4 M N 0.358 119.830 119.600 -0.214 0.000 1.801 4 M HA 0.358 4.838 4.480 -0.000 0.000 0.211 4 M C 0.711 176.864 176.300 -0.246 0.000 1.304 4 M CA 0.266 55.451 55.300 -0.191 0.000 0.912 4 M CB 0.266 32.799 32.600 -0.113 0.000 1.257 4 M HN 0.737 nan 8.290 nan 0.000 0.458 5 T N -3.576 110.874 114.554 -0.174 0.000 2.887 5 T HA 0.429 4.779 4.350 -0.000 0.000 0.292 5 T C -2.536 172.111 174.700 -0.088 0.000 1.087 5 T CA -1.789 60.213 62.100 -0.164 0.000 1.009 5 T CB 1.755 70.523 68.868 -0.165 0.000 1.203 5 T HN 0.225 nan 8.240 nan 0.000 0.518 6 P HA -0.138 nan 4.420 nan 0.000 0.209 6 P C 1.609 178.891 177.300 -0.030 0.000 1.167 6 P CA 1.421 64.504 63.100 -0.029 0.000 0.941 6 P CB 0.024 31.716 31.700 -0.014 0.000 0.787 7 R N -0.411 120.070 120.500 -0.032 0.000 2.096 7 R HA -0.188 4.152 4.340 -0.000 0.000 0.235 7 R C 2.342 178.621 176.300 -0.035 0.000 1.127 7 R CA 1.668 57.752 56.100 -0.028 0.000 0.968 7 R CB -0.530 29.755 30.300 -0.026 0.000 0.861 7 R HN 0.170 nan 8.270 nan 0.000 0.440 8 E N 0.124 120.295 120.200 -0.049 0.000 2.118 8 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 8 E C 1.750 178.321 176.600 -0.049 0.000 0.992 8 E CA 1.532 57.899 56.400 -0.055 0.000 0.804 8 E CB 0.003 29.656 29.700 -0.079 0.000 0.741 8 E HN 0.398 nan 8.360 nan 0.000 0.458 9 I N -0.283 120.258 120.570 -0.048 0.000 2.406 9 I HA -0.193 3.977 4.170 -0.000 0.000 0.249 9 I C 2.183 178.282 176.117 -0.030 0.000 1.122 9 I CA 0.355 61.631 61.300 -0.040 0.000 1.431 9 I CB -0.143 37.836 38.000 -0.036 0.000 1.087 9 I HN 0.041 nan 8.210 nan 0.000 0.424 10 V N 0.747 120.646 119.914 -0.025 0.000 2.255 10 V HA -0.302 3.818 4.120 -0.000 0.000 0.247 10 V C 2.553 178.634 176.094 -0.021 0.000 1.051 10 V CA 2.233 64.522 62.300 -0.018 0.000 1.018 10 V CB -0.890 30.925 31.823 -0.013 0.000 0.641 10 V HN 0.389 nan 8.190 nan 0.000 0.445 11 S N -0.132 115.553 115.700 -0.025 0.000 2.427 11 S HA -0.385 4.085 4.470 -0.000 0.000 0.231 11 S C 1.983 176.563 174.600 -0.033 0.000 1.045 11 S CA 2.176 60.359 58.200 -0.029 0.000 1.154 11 S CB -0.586 62.596 63.200 -0.030 0.000 1.093 11 S HN 0.705 nan 8.310 nan 0.000 0.422 12 E N 1.282 121.464 120.200 -0.031 0.000 2.108 12 E HA -0.204 4.146 4.350 -0.000 0.000 0.203 12 E C 1.889 178.494 176.600 0.008 0.000 1.022 12 E CA 1.551 57.938 56.400 -0.021 0.000 0.823 12 E CB -0.583 29.102 29.700 -0.024 0.000 0.744 12 E HN 0.549 nan 8.360 nan 0.000 0.456 13 L N 0.346 121.566 121.223 -0.005 0.000 2.083 13 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 13 L C 2.088 178.972 176.870 0.023 0.000 1.083 13 L CA 1.361 56.205 54.840 0.008 0.000 0.752 13 L CB -0.564 41.486 42.059 -0.016 0.000 0.899 13 L HN 0.177 nan 8.230 nan 0.000 0.433 14 D N -0.030 120.365 120.400 -0.008 0.000 2.221 14 D HA -0.203 4.437 4.640 -0.000 0.000 0.204 14 D C 2.216 178.481 176.300 -0.059 0.000 0.982 14 D CA 1.020 55.007 54.000 -0.022 0.000 0.857 14 D CB -0.022 40.762 40.800 -0.027 0.000 0.934 14 D HN 0.448 nan 8.370 nan 0.000 0.475 15 Q N -0.761 118.977 119.800 -0.103 0.000 2.226 15 Q HA -0.158 4.182 4.340 -0.000 0.000 0.204 15 Q C 1.040 176.779 176.000 -0.435 0.000 0.975 15 Q CA 1.146 56.752 55.803 -0.328 0.000 0.866 15 Q CB 0.096 28.521 28.738 -0.521 0.000 0.915 15 Q HN 0.513 nan 8.270 nan 0.000 0.440 16 H N -2.367 116.615 119.070 -0.146 0.000 3.058 16 H HA 0.247 4.803 4.556 -0.000 0.000 0.258 16 H C -0.595 174.701 175.328 -0.053 0.000 1.015 16 H CA -0.182 55.810 56.048 -0.094 0.000 1.210 16 H CB 0.918 30.623 29.762 -0.095 0.000 1.481 16 H HN -0.023 nan 8.280 nan 0.000 0.492 17 I N 1.492 122.105 120.570 0.071 0.000 2.530 17 I HA 0.183 4.353 4.170 -0.000 0.000 0.297 17 I C -0.602 175.533 176.117 0.029 0.000 1.011 17 I CA -0.723 60.603 61.300 0.043 0.000 1.107 17 I CB 1.977 39.993 38.000 0.026 0.000 1.285 17 I HN 0.003 nan 8.210 nan 0.000 0.436 18 I N 5.083 125.676 120.570 0.040 0.000 2.315 18 I HA 0.529 4.699 4.170 -0.000 0.000 0.291 18 I C 0.982 177.121 176.117 0.037 0.000 1.006 18 I CA 0.215 61.538 61.300 0.038 0.000 1.265 18 I CB 0.072 38.106 38.000 0.056 0.000 1.387 18 I HN 0.848 nan 8.210 nan 0.000 0.475 19 G N 6.770 115.585 108.800 0.025 0.000 2.539 19 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.256 19 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.256 19 G C -0.259 174.654 174.900 0.022 0.000 1.233 19 G CA -0.407 44.706 45.100 0.022 0.000 0.936 19 G HN 0.585 nan 8.290 nan 0.000 0.571 20 Q N -2.181 117.633 119.800 0.023 0.000 2.434 20 Q HA -0.137 4.203 4.340 -0.000 0.000 0.366 20 Q C 1.353 177.365 176.000 0.020 0.000 1.398 20 Q CA 1.940 57.758 55.803 0.024 0.000 1.074 20 Q CB -1.978 26.778 28.738 0.030 0.000 1.236 20 Q HN 2.032 nan 8.270 nan 0.000 0.329 21 A N 0.967 123.797 122.820 0.016 0.000 1.861 21 A HA -0.103 4.217 4.320 -0.000 0.000 0.212 21 A C 1.528 179.120 177.584 0.014 0.000 1.199 21 A CA 1.122 53.166 52.037 0.012 0.000 0.613 21 A CB 0.043 19.048 19.000 0.009 0.000 0.846 21 A HN 0.475 nan 8.150 nan 0.000 0.446 22 D N 0.784 121.193 120.400 0.015 0.000 2.149 22 D HA -0.186 4.454 4.640 -0.000 0.000 0.194 22 D C 2.157 178.470 176.300 0.022 0.000 1.001 22 D CA 1.649 55.658 54.000 0.016 0.000 0.849 22 D CB -0.475 40.334 40.800 0.015 0.000 0.939 22 D HN 0.429 nan 8.370 nan 0.000 0.449 23 A N 1.437 124.273 122.820 0.027 0.000 1.851 23 A HA -0.246 4.074 4.320 -0.000 0.000 0.216 23 A C 2.146 179.749 177.584 0.031 0.000 1.195 23 A CA 1.885 53.944 52.037 0.037 0.000 0.622 23 A CB -0.536 18.490 19.000 0.043 0.000 0.831 23 A HN 0.149 nan 8.150 nan 0.000 0.444 24 K N -0.905 119.507 120.400 0.020 0.000 2.044 24 K HA -0.205 4.115 4.320 -0.000 0.000 0.210 24 K C 2.395 179.002 176.600 0.012 0.000 1.049 24 K CA 1.860 58.153 56.287 0.011 0.000 0.927 24 K CB -0.207 32.296 32.500 0.005 0.000 0.713 24 K HN 0.411 nan 8.250 nan 0.000 0.443 25 R N 0.380 120.888 120.500 0.013 0.000 2.080 25 R HA -0.189 4.151 4.340 -0.000 0.000 0.236 25 R C 2.331 178.643 176.300 0.020 0.000 1.137 25 R CA 1.638 57.746 56.100 0.013 0.000 0.943 25 R CB -0.431 29.876 30.300 0.012 0.000 0.846 25 R HN 0.271 nan 8.270 nan 0.000 0.431 26 A N 0.310 123.146 122.820 0.027 0.000 1.869 26 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 26 A C 2.245 179.854 177.584 0.042 0.000 1.203 26 A CA 2.496 54.555 52.037 0.035 0.000 0.638 26 A CB -1.170 17.855 19.000 0.042 0.000 0.831 26 A HN 0.347 nan 8.150 nan 0.000 0.450 27 V N -2.461 117.480 119.914 0.045 0.000 2.759 27 V HA 0.035 4.155 4.120 -0.000 0.000 0.256 27 V C 2.468 178.582 176.094 0.034 0.000 1.080 27 V CA 1.623 63.952 62.300 0.048 0.000 1.101 27 V CB -1.679 30.172 31.823 0.047 0.000 0.698 27 V HN 0.603 nan 8.190 nan 0.000 0.477 28 A N 2.544 125.377 122.820 0.023 0.000 1.832 28 A HA -0.075 4.245 4.320 -0.000 0.000 0.214 28 A C 2.223 179.820 177.584 0.022 0.000 1.200 28 A CA 2.055 54.099 52.037 0.013 0.000 0.610 28 A CB -0.714 18.288 19.000 0.003 0.000 0.842 28 A HN 0.740 nan 8.150 nan 0.000 0.444 29 I N -1.979 118.607 120.570 0.027 0.000 2.248 29 I HA -0.206 3.964 4.170 -0.000 0.000 0.248 29 I C 2.421 178.567 176.117 0.048 0.000 1.107 29 I CA 1.675 62.997 61.300 0.036 0.000 1.373 29 I CB -0.751 37.270 38.000 0.035 0.000 1.055 29 I HN 0.235 nan 8.210 nan 0.000 0.418 30 A N 1.957 124.806 122.820 0.048 0.000 1.841 30 A HA -0.155 4.165 4.320 -0.000 0.000 0.214 30 A C 2.292 179.911 177.584 0.059 0.000 1.195 30 A CA 1.809 53.880 52.037 0.057 0.000 0.611 30 A CB -1.056 17.981 19.000 0.062 0.000 0.835 30 A HN 0.485 nan 8.150 nan 0.000 0.443 31 L N -0.359 120.894 121.223 0.051 0.000 2.187 31 L HA -0.105 4.235 4.340 -0.000 0.000 0.213 31 L C 2.261 179.171 176.870 0.068 0.000 1.100 31 L CA 2.238 57.108 54.840 0.050 0.000 0.765 31 L CB -0.730 41.347 42.059 0.031 0.000 0.904 31 L HN 0.403 nan 8.230 nan 0.000 0.437 32 R N -0.096 120.444 120.500 0.067 0.000 2.090 32 R HA -0.078 4.262 4.340 -0.000 0.000 0.228 32 R C 2.017 178.420 176.300 0.172 0.000 1.110 32 R CA 1.302 57.464 56.100 0.103 0.000 0.973 32 R CB -0.697 29.646 30.300 0.071 0.000 0.869 32 R HN 0.402 nan 8.270 nan 0.000 0.440 33 N N 0.559 119.329 118.700 0.117 0.000 2.272 33 N HA -0.179 4.561 4.740 -0.000 0.000 0.185 33 N C 1.561 177.123 175.510 0.087 0.000 1.014 33 N CA 0.965 54.075 53.050 0.100 0.000 0.870 33 N CB -0.173 38.352 38.487 0.063 0.000 0.975 33 N HN 0.150 nan 8.380 nan 0.000 0.433 34 R N -0.195 120.361 120.500 0.094 0.000 2.083 34 R HA -0.152 4.188 4.340 -0.000 0.000 0.237 34 R C 2.044 178.399 176.300 0.091 0.000 1.137 34 R CA 1.601 57.739 56.100 0.063 0.000 0.951 34 R CB -0.683 29.658 30.300 0.068 0.000 0.851 34 R HN 0.396 nan 8.270 nan 0.000 0.434 35 W N 0.946 122.231 121.300 -0.024 0.000 2.388 35 W HA -0.113 4.547 4.660 -0.000 0.000 0.294 35 W C 1.699 178.206 176.519 -0.019 0.000 1.212 35 W CA 1.403 58.736 57.345 -0.020 0.000 1.271 35 W CB -0.068 29.384 29.460 -0.013 0.000 1.126 35 W HN -0.017 nan 8.180 nan 0.000 0.535 36 R N 0.321 120.835 120.500 0.022 0.000 2.082 36 R HA -0.150 4.190 4.340 -0.000 0.000 0.234 36 R C 1.767 177.916 176.300 -0.252 0.000 1.136 36 R CA 1.596 57.570 56.100 -0.209 0.000 0.935 36 R CB -0.834 29.485 30.300 0.031 0.000 0.842 36 R HN 0.137 nan 8.270 nan 0.000 0.430 37 R N 1.056 121.475 120.500 -0.135 0.000 2.738 37 R HA -0.017 4.323 4.340 -0.000 0.000 0.275 37 R C 0.563 176.754 176.300 -0.181 0.000 1.121 37 R CA 0.349 56.366 56.100 -0.138 0.000 1.207 37 R CB 0.299 30.530 30.300 -0.114 0.000 1.141 37 R HN 0.262 nan 8.270 nan 0.000 0.571 38 M N 0.288 119.794 119.600 -0.157 0.000 2.818 38 M HA -0.274 4.206 4.480 -0.000 0.000 0.194 38 M C -0.318 175.860 176.300 -0.202 0.000 0.586 38 M CA 1.779 56.992 55.300 -0.144 0.000 0.664 38 M CB -0.641 31.883 32.600 -0.127 0.000 2.418 38 M HN 0.894 nan 8.290 nan 0.000 0.517 39 Q N -0.613 119.038 119.800 -0.247 0.000 1.982 39 Q HA 0.464 4.804 4.340 -0.000 0.000 0.208 39 Q C -0.286 175.584 176.000 -0.216 0.000 0.751 39 Q CA -0.013 55.595 55.803 -0.324 0.000 0.914 39 Q CB 0.628 29.001 28.738 -0.609 0.000 1.207 39 Q HN 0.716 nan 8.270 nan 0.000 0.433 40 L N 0.862 121.990 121.223 -0.158 0.000 2.488 40 L HA 0.413 4.753 4.340 -0.000 0.000 0.249 40 L C 0.351 177.182 176.870 -0.065 0.000 1.151 40 L CA -0.978 53.802 54.840 -0.100 0.000 0.806 40 L CB 0.486 42.499 42.059 -0.077 0.000 1.261 40 L HN 0.064 nan 8.230 nan 0.000 0.484 41 Q N 0.401 120.176 119.800 -0.042 0.000 2.259 41 Q HA 0.041 4.381 4.340 -0.000 0.000 0.249 41 Q C 0.573 176.568 176.000 -0.008 0.000 0.914 41 Q CA -0.245 55.542 55.803 -0.026 0.000 0.904 41 Q CB 1.635 30.360 28.738 -0.022 0.000 1.213 41 Q HN 0.458 nan 8.270 nan 0.000 0.428 42 E N 3.310 123.508 120.200 -0.004 0.000 2.348 42 E HA -0.253 4.097 4.350 -0.000 0.000 0.234 42 E C -1.073 175.544 176.600 0.029 0.000 1.110 42 E CA 2.643 59.048 56.400 0.009 0.000 0.987 42 E CB -0.914 28.780 29.700 -0.009 0.000 0.834 42 E HN 0.521 nan 8.360 nan 0.000 0.468 43 P HA -0.137 nan 4.420 nan 0.000 0.214 43 P C 1.546 178.877 177.300 0.051 0.000 1.163 43 P CA 1.377 64.495 63.100 0.029 0.000 0.883 43 P CB -0.080 31.629 31.700 0.014 0.000 0.788 44 L N -1.673 119.571 121.223 0.035 0.000 2.162 44 L HA 0.037 4.377 4.340 -0.000 0.000 0.205 44 L C 2.660 179.557 176.870 0.044 0.000 1.086 44 L CA 0.673 55.533 54.840 0.034 0.000 0.778 44 L CB -0.474 41.589 42.059 0.007 0.000 0.928 44 L HN -0.173 nan 8.230 nan 0.000 0.446 45 R N -0.720 119.803 120.500 0.037 0.000 2.185 45 R HA -0.252 4.088 4.340 -0.000 0.000 0.247 45 R C 1.815 178.175 176.300 0.099 0.000 1.159 45 R CA 1.666 57.785 56.100 0.032 0.000 0.988 45 R CB -0.082 30.239 30.300 0.034 0.000 0.871 45 R HN 0.375 nan 8.270 nan 0.000 0.458 46 H N -1.213 117.890 119.070 0.054 0.000 2.885 46 H HA 0.172 4.728 4.556 -0.000 0.000 0.260 46 H C 1.402 176.827 175.328 0.163 0.000 0.985 46 H CA 0.169 56.313 56.048 0.161 0.000 1.210 46 H CB 0.703 30.535 29.762 0.118 0.000 1.466 46 H HN 0.082 nan 8.280 nan 0.000 0.493 47 E N 0.145 120.437 120.200 0.154 0.000 2.158 47 E HA -0.045 4.305 4.350 -0.000 0.000 0.191 47 E C 0.292 176.937 176.600 0.076 0.000 0.982 47 E CA 0.267 56.723 56.400 0.093 0.000 0.823 47 E CB 0.000 29.739 29.700 0.064 0.000 0.766 47 E HN 0.121 nan 8.360 nan 0.000 0.468 48 V N 2.416 122.375 119.914 0.075 0.000 2.583 48 V HA 0.137 4.257 4.120 -0.000 0.000 0.287 48 V C 0.017 176.185 176.094 0.124 0.000 1.051 48 V CA 0.118 62.456 62.300 0.062 0.000 1.010 48 V CB 1.151 32.987 31.823 0.023 0.000 0.988 48 V HN 0.264 nan 8.190 nan 0.000 0.478 49 T N 4.756 119.371 114.554 0.102 0.000 2.912 49 T HA 0.694 5.044 4.350 -0.000 0.000 0.288 49 T C -2.678 172.087 174.700 0.108 0.000 1.030 49 T CA -1.993 60.195 62.100 0.148 0.000 1.020 49 T CB 1.504 70.416 68.868 0.073 0.000 1.056 49 T HN 0.566 nan 8.240 nan 0.000 0.480 50 P HA 0.101 nan 4.420 nan 0.000 0.269 50 P C -0.058 177.295 177.300 0.088 0.000 1.200 50 P CA -0.209 62.956 63.100 0.109 0.000 0.779 50 P CB 0.318 32.106 31.700 0.146 0.000 0.841 51 K N 1.793 122.239 120.400 0.078 0.000 2.981 51 K HA 0.176 4.496 4.320 -0.000 0.000 0.213 51 K C -0.345 176.298 176.600 0.073 0.000 1.154 51 K CA -0.493 55.832 56.287 0.064 0.000 1.111 51 K CB -1.032 31.498 32.500 0.050 0.000 0.975 51 K HN 0.485 nan 8.250 nan 0.000 0.462 52 N N 0.983 119.744 118.700 0.101 0.000 1.680 52 N HA -0.214 4.526 4.740 -0.000 0.000 0.364 52 N C -0.437 175.128 175.510 0.092 0.000 1.181 52 N CA 0.956 54.080 53.050 0.123 0.000 0.790 52 N CB 0.051 38.616 38.487 0.130 0.000 0.988 52 N HN 0.255 nan 8.380 nan 0.000 0.520 53 I N 1.179 121.815 120.570 0.110 0.000 2.530 53 I HA 0.355 4.525 4.170 -0.000 0.000 0.297 53 I C -0.731 175.440 176.117 0.089 0.000 1.011 53 I CA -0.926 60.429 61.300 0.091 0.000 1.107 53 I CB 1.619 39.682 38.000 0.105 0.000 1.285 53 I HN 0.320 nan 8.210 nan 0.000 0.436 54 L N 7.055 128.313 121.223 0.058 0.000 2.316 54 L HA 0.562 4.902 4.340 -0.000 0.000 0.280 54 L C -0.825 176.080 176.870 0.057 0.000 1.006 54 L CA -0.221 54.651 54.840 0.053 0.000 0.836 54 L CB 0.935 42.998 42.059 0.006 0.000 1.221 54 L HN 0.516 nan 8.230 nan 0.000 0.418 55 M N 5.859 125.524 119.600 0.109 0.000 2.144 55 M HA 0.405 4.885 4.480 -0.000 0.000 0.356 55 M C -0.984 175.395 176.300 0.133 0.000 1.217 55 M CA -0.368 55.004 55.300 0.119 0.000 1.087 55 M CB 1.388 34.096 32.600 0.181 0.000 1.609 55 M HN 0.412 nan 8.290 nan 0.000 0.467 56 I N 2.127 122.749 120.570 0.088 0.000 2.441 56 I HA 0.849 5.019 4.170 -0.000 0.000 0.295 56 I C 0.430 176.616 176.117 0.115 0.000 0.994 56 I CA -0.054 61.320 61.300 0.123 0.000 1.144 56 I CB 2.006 40.001 38.000 -0.007 0.000 1.314 56 I HN 0.831 nan 8.210 nan 0.000 0.445 57 G N 5.285 114.172 108.800 0.145 0.000 2.430 57 G HA2 0.617 4.577 3.960 -0.000 0.000 0.300 57 G HA3 0.617 4.577 3.960 -0.000 0.000 0.300 57 G C -3.352 171.603 174.900 0.092 0.000 1.330 57 G CA -0.763 44.397 45.100 0.100 0.000 0.813 57 G HN 0.292 nan 8.290 nan 0.000 0.487 58 P HA 0.431 nan 4.420 nan 0.000 0.302 58 P C -0.073 177.256 177.300 0.048 0.000 1.307 58 P CA -0.201 62.925 63.100 0.044 0.000 0.754 58 P CB 0.524 32.235 31.700 0.019 0.000 1.298 59 T N -0.210 114.365 114.554 0.034 0.000 2.907 59 T HA 0.395 4.745 4.350 -0.000 0.000 0.298 59 T C 0.682 175.409 174.700 0.046 0.000 1.017 59 T CA 0.493 62.616 62.100 0.038 0.000 1.118 59 T CB -0.347 68.535 68.868 0.024 0.000 0.948 59 T HN 0.803 nan 8.240 nan 0.000 0.531 60 G N 1.710 110.539 108.800 0.049 0.000 2.306 60 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.274 60 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.274 60 G C 0.447 175.387 174.900 0.067 0.000 0.890 60 G CA 0.407 45.535 45.100 0.047 0.000 1.298 60 G HN 1.183 nan 8.290 nan 0.000 0.445 61 V N -1.403 118.552 119.914 0.067 0.000 3.252 61 V HA 0.722 4.842 4.120 -0.000 0.000 0.320 61 V C 1.586 177.716 176.094 0.061 0.000 1.459 61 V CA 0.508 62.852 62.300 0.073 0.000 1.095 61 V CB -0.043 31.815 31.823 0.059 0.000 0.997 61 V HN 2.091 nan 8.190 nan 0.000 0.469 62 G N 0.861 109.689 108.800 0.047 0.000 2.336 62 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.194 62 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.194 62 G C 0.884 175.791 174.900 0.011 0.000 0.999 62 G CA 0.227 45.342 45.100 0.024 0.000 0.669 62 G HN 0.369 nan 8.290 nan 0.000 0.482 63 K N 0.169 120.606 120.400 0.063 0.000 2.077 63 K HA -0.181 4.139 4.320 -0.000 0.000 0.213 63 K C 2.421 179.001 176.600 -0.032 0.000 1.051 63 K CA 2.213 58.572 56.287 0.122 0.000 0.929 63 K CB -0.428 32.227 32.500 0.258 0.000 0.715 63 K HN 0.440 nan 8.250 nan 0.000 0.451 64 T N 0.905 115.376 114.554 -0.138 0.000 2.851 64 T HA -0.048 4.302 4.350 -0.000 0.000 0.262 64 T C 1.674 176.143 174.700 -0.386 0.000 1.043 64 T CA 0.656 62.457 62.100 -0.497 0.000 1.140 64 T CB -0.004 68.701 68.868 -0.271 0.000 0.872 64 T HN 0.169 nan 8.240 nan 0.000 0.446 65 E N 1.253 121.325 120.200 -0.214 0.000 2.023 65 E HA -0.086 4.264 4.350 -0.000 0.000 0.196 65 E C 2.269 178.735 176.600 -0.223 0.000 1.003 65 E CA 0.962 57.243 56.400 -0.200 0.000 0.809 65 E CB -0.515 29.122 29.700 -0.106 0.000 0.755 65 E HN 0.473 nan 8.360 nan 0.000 0.449 66 I N 1.099 121.579 120.570 -0.150 0.000 2.143 66 I HA -0.375 3.795 4.170 -0.000 0.000 0.245 66 I C 2.502 178.523 176.117 -0.160 0.000 1.068 66 I CA 1.645 62.876 61.300 -0.115 0.000 1.326 66 I CB -0.395 37.578 38.000 -0.045 0.000 1.028 66 I HN 0.060 nan 8.210 nan 0.000 0.412 67 A N 0.168 122.859 122.820 -0.215 0.000 1.873 67 A HA -0.212 4.108 4.320 -0.000 0.000 0.215 67 A C 2.437 179.760 177.584 -0.435 0.000 1.186 67 A CA 1.579 53.503 52.037 -0.187 0.000 0.616 67 A CB -0.611 18.253 19.000 -0.226 0.000 0.823 67 A HN 0.312 nan 8.150 nan 0.000 0.442 68 R N -0.911 119.172 120.500 -0.693 0.000 2.081 68 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 68 R C 2.419 178.333 176.300 -0.642 0.000 1.131 68 R CA 1.236 56.711 56.100 -1.040 0.000 0.960 68 R CB -0.147 29.737 30.300 -0.694 0.000 0.856 68 R HN 0.338 nan 8.270 nan 0.000 0.436 69 R N 0.496 120.740 120.500 -0.427 0.000 2.066 69 R HA -0.133 4.207 4.340 -0.000 0.000 0.232 69 R C 2.291 178.436 176.300 -0.258 0.000 1.131 69 R CA 0.859 56.751 56.100 -0.346 0.000 0.955 69 R CB -1.052 29.058 30.300 -0.317 0.000 0.851 69 R HN 0.221 nan 8.270 nan 0.000 0.432 70 L N 1.122 122.223 121.223 -0.202 0.000 1.997 70 L HA -0.208 4.132 4.340 -0.000 0.000 0.216 70 L C 2.295 179.105 176.870 -0.100 0.000 1.074 70 L CA 2.324 57.098 54.840 -0.110 0.000 0.763 70 L CB -0.819 41.212 42.059 -0.047 0.000 0.890 70 L HN 0.198 nan 8.230 nan 0.000 0.434 71 A N -0.788 121.948 122.820 -0.141 0.000 1.883 71 A HA -0.291 4.029 4.320 -0.000 0.000 0.217 71 A C 2.356 179.876 177.584 -0.107 0.000 1.186 71 A CA 2.170 54.159 52.037 -0.079 0.000 0.624 71 A CB -0.734 18.192 19.000 -0.122 0.000 0.822 71 A HN 0.449 nan 8.150 nan 0.000 0.444 72 K N 0.196 120.479 120.400 -0.194 0.000 2.009 72 K HA -0.164 4.156 4.320 -0.000 0.000 0.210 72 K C 1.801 178.338 176.600 -0.105 0.000 1.049 72 K CA 1.987 58.181 56.287 -0.156 0.000 0.929 72 K CB -0.800 31.570 32.500 -0.216 0.000 0.714 72 K HN 0.558 nan 8.250 nan 0.000 0.440 73 L N -1.777 119.379 121.223 -0.113 0.000 2.456 73 L HA 0.191 4.531 4.340 -0.000 0.000 0.224 73 L C 1.692 178.532 176.870 -0.049 0.000 1.148 73 L CA 1.838 56.633 54.840 -0.076 0.000 0.825 73 L CB -0.530 41.483 42.059 -0.078 0.000 0.937 73 L HN 0.086 nan 8.230 nan 0.000 0.450 74 A N -0.244 122.550 122.820 -0.043 0.000 2.348 74 A HA 0.161 4.481 4.320 -0.000 0.000 0.224 74 A C 0.993 178.571 177.584 -0.009 0.000 1.227 74 A CA 0.250 52.276 52.037 -0.018 0.000 0.885 74 A CB -0.711 18.287 19.000 -0.004 0.000 0.933 74 A HN 0.598 nan 8.150 nan 0.000 0.506 75 N N -1.121 117.567 118.700 -0.020 0.000 2.688 75 N HA -0.160 4.580 4.740 -0.000 0.000 0.258 75 N C -0.285 175.228 175.510 0.005 0.000 1.016 75 N CA 0.777 53.821 53.050 -0.011 0.000 0.747 75 N CB -1.252 37.231 38.487 -0.007 0.000 0.895 75 N HN 0.787 nan 8.380 nan 0.000 0.543 76 A N 0.864 123.693 122.820 0.016 0.000 2.356 76 A HA 0.767 5.087 4.320 -0.000 0.000 0.323 76 A C -2.570 175.053 177.584 0.066 0.000 1.119 76 A CA -1.542 50.518 52.037 0.038 0.000 0.790 76 A CB 1.246 20.276 19.000 0.050 0.000 1.273 76 A HN 0.242 nan 8.150 nan 0.000 0.452 77 P HA 0.319 nan 4.420 nan 0.000 0.271 77 P C -1.163 176.202 177.300 0.108 0.000 1.233 77 P CA 0.618 63.753 63.100 0.060 0.000 0.764 77 P CB -0.007 31.704 31.700 0.018 0.000 0.825 78 F N 5.612 125.546 119.950 -0.027 0.000 2.563 78 F HA 0.753 5.280 4.527 -0.000 0.000 0.316 78 F C -1.239 174.558 175.800 -0.004 0.000 1.076 78 F CA -1.104 56.881 58.000 -0.024 0.000 0.921 78 F CB 1.362 40.342 39.000 -0.033 0.000 1.209 78 F HN 0.146 nan 8.300 nan 0.000 0.462 79 I N 4.580 124.626 120.570 -0.873 0.000 2.743 79 I HA 0.371 4.541 4.170 -0.000 0.000 0.292 79 I C -1.991 173.786 176.117 -0.567 0.000 1.343 79 I CA -0.544 60.496 61.300 -0.434 0.000 1.038 79 I CB 2.039 39.931 38.000 -0.181 0.000 1.311 79 I HN 0.671 nan 8.210 nan 0.000 0.426 80 K N 6.711 127.043 120.400 -0.113 0.000 2.207 80 K HA 0.910 5.230 4.320 -0.000 0.000 0.255 80 K C -1.638 175.018 176.600 0.095 0.000 0.941 80 K CA -0.636 55.710 56.287 0.097 0.000 0.825 80 K CB 1.856 34.554 32.500 0.330 0.000 1.119 80 K HN 0.641 nan 8.250 nan 0.000 0.430 81 V N -0.390 119.586 119.914 0.104 0.000 3.012 81 V HA 0.470 4.590 4.120 -0.000 0.000 0.307 81 V C -1.062 175.075 176.094 0.072 0.000 1.166 81 V CA -1.082 61.274 62.300 0.093 0.000 0.974 81 V CB 1.629 33.559 31.823 0.178 0.000 1.040 81 V HN 0.888 nan 8.190 nan 0.000 0.428 82 E N 2.068 122.275 120.200 0.013 0.000 2.313 82 E HA 0.683 5.033 4.350 -0.000 0.000 0.276 82 E C 1.047 177.666 176.600 0.032 0.000 1.031 82 E CA 0.500 56.894 56.400 -0.010 0.000 0.857 82 E CB 1.841 31.506 29.700 -0.058 0.000 1.040 82 E HN 1.002 nan 8.360 nan 0.000 0.408 83 A N 2.734 125.587 122.820 0.056 0.000 1.898 83 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 83 A C 1.952 179.626 177.584 0.150 0.000 1.181 83 A CA 1.838 53.964 52.037 0.149 0.000 0.620 83 A CB -0.896 18.134 19.000 0.051 0.000 0.819 83 A HN 0.760 nan 8.150 nan 0.000 0.442 84 T N -1.821 112.744 114.554 0.019 0.000 3.098 84 T HA -0.058 4.292 4.350 -0.000 0.000 0.266 84 T C 1.563 176.200 174.700 -0.106 0.000 1.145 84 T CA 1.277 63.368 62.100 -0.016 0.000 1.092 84 T CB -0.298 68.545 68.868 -0.042 0.000 0.908 84 T HN 0.543 nan 8.240 nan 0.000 0.526 85 K N 0.694 120.936 120.400 -0.264 0.000 2.360 85 K HA -0.060 4.260 4.320 -0.000 0.000 0.201 85 K C 0.152 176.337 176.600 -0.691 0.000 1.046 85 K CA 0.934 56.889 56.287 -0.552 0.000 0.940 85 K CB -0.255 31.747 32.500 -0.831 0.000 0.748 85 K HN 0.541 nan 8.250 nan 0.000 0.465 86 F N 0.502 120.441 119.950 -0.017 0.000 2.708 86 F HA 0.193 4.720 4.527 -0.000 0.000 0.300 86 F C 0.565 176.354 175.800 -0.018 0.000 1.118 86 F CA -0.653 57.337 58.000 -0.016 0.000 1.307 86 F CB 0.218 39.208 39.000 -0.016 0.000 0.986 86 F HN -0.237 nan 8.300 nan 0.000 0.522 96 V N 3.675 123.528 119.914 -0.101 0.000 2.469 96 V HA -0.193 3.927 4.120 -0.000 0.000 0.251 96 V C 1.107 177.089 176.094 -0.186 0.000 1.064 96 V CA 2.362 64.387 62.300 -0.457 0.000 1.066 96 V CB -0.113 31.365 31.823 -0.575 0.000 0.667 96 V HN 0.699 nan 8.190 nan 0.000 0.461 97 D N -0.092 120.262 120.400 -0.077 0.000 2.311 97 D HA -0.127 4.513 4.640 -0.000 0.000 0.212 97 D C 2.342 178.651 176.300 0.016 0.000 0.972 97 D CA 1.452 55.435 54.000 -0.027 0.000 0.887 97 D CB -0.151 40.642 40.800 -0.012 0.000 0.915 97 D HN 0.671 nan 8.370 nan 0.000 0.497 98 S N 0.611 116.344 115.700 0.055 0.000 2.370 98 S HA -0.189 4.281 4.470 -0.000 0.000 0.226 98 S C 2.214 176.867 174.600 0.088 0.000 1.033 98 S CA 0.600 58.854 58.200 0.090 0.000 1.011 98 S CB -0.692 62.596 63.200 0.146 0.000 0.852 98 S HN 0.286 nan 8.310 nan 0.000 0.457 99 I N 1.648 122.279 120.570 0.102 0.000 2.113 99 I HA -0.224 3.946 4.170 -0.000 0.000 0.242 99 I C 2.328 178.472 176.117 0.044 0.000 1.057 99 I CA 1.555 62.907 61.300 0.087 0.000 1.314 99 I CB -0.563 37.485 38.000 0.079 0.000 1.022 99 I HN 0.313 nan 8.210 nan 0.000 0.408 100 I N 0.253 120.847 120.570 0.040 0.000 2.394 100 I HA -0.226 3.944 4.170 -0.000 0.000 0.251 100 I C 2.589 178.730 176.117 0.039 0.000 1.136 100 I CA 1.376 62.696 61.300 0.033 0.000 1.425 100 I CB -1.400 36.626 38.000 0.043 0.000 1.079 100 I HN 0.287 nan 8.210 nan 0.000 0.425 101 R N 1.095 121.622 120.500 0.046 0.000 2.070 101 R HA -0.181 4.159 4.340 -0.000 0.000 0.232 101 R C 1.979 178.317 176.300 0.064 0.000 1.138 101 R CA 1.919 58.052 56.100 0.054 0.000 0.936 101 R CB -0.085 30.242 30.300 0.045 0.000 0.839 101 R HN 0.236 nan 8.270 nan 0.000 0.429 102 D N 0.567 121.002 120.400 0.057 0.000 2.158 102 D HA -0.196 4.444 4.640 -0.000 0.000 0.197 102 D C 1.821 178.148 176.300 0.045 0.000 0.995 102 D CA 0.915 54.948 54.000 0.055 0.000 0.846 102 D CB -0.248 40.583 40.800 0.052 0.000 0.941 102 D HN 0.147 nan 8.370 nan 0.000 0.456 103 L N 0.872 122.111 121.223 0.026 0.000 1.970 103 L HA -0.174 4.166 4.340 -0.000 0.000 0.212 103 L C 2.262 179.147 176.870 0.024 0.000 1.071 103 L CA 1.876 56.718 54.840 0.004 0.000 0.751 103 L CB -1.088 40.953 42.059 -0.030 0.000 0.889 103 L HN -0.029 nan 8.230 nan 0.000 0.432 104 T N -0.643 113.938 114.554 0.045 0.000 2.653 104 T HA -0.247 4.103 4.350 -0.000 0.000 0.268 104 T C 1.566 176.304 174.700 0.062 0.000 1.035 104 T CA 1.698 63.835 62.100 0.062 0.000 1.154 104 T CB -0.535 68.409 68.868 0.126 0.000 0.862 104 T HN 0.384 nan 8.240 nan 0.000 0.441 105 D N 0.363 120.836 120.400 0.122 0.000 2.133 105 D HA -0.097 4.543 4.640 -0.000 0.000 0.195 105 D C 2.353 178.684 176.300 0.050 0.000 0.997 105 D CA 1.283 55.366 54.000 0.137 0.000 0.840 105 D CB -0.436 40.440 40.800 0.127 0.000 0.947 105 D HN 0.305 nan 8.370 nan 0.000 0.452 106 S N -0.657 115.066 115.700 0.038 0.000 2.348 106 S HA -0.148 4.322 4.470 -0.000 0.000 0.221 106 S C 2.072 176.673 174.600 0.002 0.000 1.033 106 S CA 1.627 59.843 58.200 0.027 0.000 1.010 106 S CB -0.395 62.830 63.200 0.040 0.000 0.891 106 S HN 0.274 nan 8.310 nan 0.000 0.442 107 A N 1.849 124.662 122.820 -0.011 0.000 1.978 107 A HA -0.087 4.233 4.320 -0.000 0.000 0.220 107 A C 2.249 179.792 177.584 -0.068 0.000 1.170 107 A CA 1.748 53.767 52.037 -0.030 0.000 0.636 107 A CB -0.673 18.308 19.000 -0.032 0.000 0.810 107 A HN 0.547 nan 8.150 nan 0.000 0.448 108 M N -0.365 119.162 119.600 -0.122 0.000 2.082 108 M HA -0.173 4.307 4.480 -0.000 0.000 0.258 108 M C 2.096 178.347 176.300 -0.082 0.000 1.069 108 M CA 2.157 57.348 55.300 -0.182 0.000 1.102 108 M CB -0.938 31.485 32.600 -0.295 0.000 1.336 108 M HN 0.595 nan 8.290 nan 0.000 0.404 109 K N -0.362 120.015 120.400 -0.038 0.000 2.025 109 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 109 K C 1.970 178.562 176.600 -0.013 0.000 1.049 109 K CA 1.002 57.281 56.287 -0.014 0.000 0.933 109 K CB -0.164 32.338 32.500 0.004 0.000 0.714 109 K HN 0.112 nan 8.250 nan 0.000 0.438 110 L N 0.827 122.043 121.223 -0.012 0.000 2.127 110 L HA -0.144 4.196 4.340 -0.000 0.000 0.211 110 L C 1.912 178.774 176.870 -0.013 0.000 1.089 110 L CA 1.294 56.129 54.840 -0.008 0.000 0.757 110 L CB -0.147 41.910 42.059 -0.002 0.000 0.899 110 L HN 0.014 nan 8.230 nan 0.000 0.434 111 V N -1.465 118.433 119.914 -0.025 0.000 3.306 111 V HA -0.071 4.049 4.120 -0.000 0.000 0.264 111 V C 2.428 178.509 176.094 -0.023 0.000 1.149 111 V CA 0.910 63.194 62.300 -0.026 0.000 1.143 111 V CB -0.334 31.463 31.823 -0.043 0.000 0.767 111 V HN 0.376 nan 8.190 nan 0.000 0.476 112 R N 0.970 121.457 120.500 -0.022 0.000 2.048 112 R HA -0.039 4.301 4.340 -0.000 0.000 0.221 112 R C 2.295 178.591 176.300 -0.007 0.000 1.174 112 R CA 1.593 57.685 56.100 -0.013 0.000 0.971 112 R CB -0.789 29.505 30.300 -0.010 0.000 0.863 112 R HN 0.415 nan 8.270 nan 0.000 0.439 113 Q N -0.241 119.556 119.800 -0.005 0.000 2.421 113 Q HA -0.288 4.052 4.340 -0.000 0.000 0.215 113 Q C 1.512 177.510 176.000 -0.002 0.000 0.994 113 Q CA 1.989 57.790 55.803 -0.002 0.000 0.909 113 Q CB 0.074 28.811 28.738 -0.002 0.000 0.920 113 Q HN 0.542 nan 8.270 nan 0.000 0.451 114 Q N -1.034 118.764 119.800 -0.003 0.000 2.388 114 Q HA -0.054 4.286 4.340 -0.000 0.000 0.204 114 Q C 1.538 177.538 176.000 -0.001 0.000 0.946 114 Q CA 0.527 56.329 55.803 -0.002 0.000 0.880 114 Q CB 0.217 28.954 28.738 -0.002 0.000 0.997 114 Q HN 0.135 nan 8.270 nan 0.000 0.552 115 E N 1.095 121.294 120.200 -0.002 0.000 2.463 115 E HA -0.149 4.201 4.350 -0.000 0.000 0.201 115 E C 1.518 178.118 176.600 0.000 0.000 1.045 115 E CA 0.651 57.051 56.400 -0.001 0.000 0.872 115 E CB 0.004 29.702 29.700 -0.003 0.000 0.797 115 E HN 0.448 nan 8.360 nan 0.000 0.538 116 I N -3.143 117.427 120.570 0.000 0.000 2.628 116 I HA 0.205 4.375 4.170 -0.000 0.000 0.255 116 I C 2.061 178.179 176.117 0.002 0.000 1.119 116 I CA 1.097 62.398 61.300 0.002 0.000 1.448 116 I CB -0.739 37.263 38.000 0.002 0.000 1.133 116 I HN -0.020 nan 8.210 nan 0.000 0.438 117 A N 1.091 123.912 122.820 0.002 0.000 2.016 117 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 117 A C 2.267 179.852 177.584 0.002 0.000 1.162 117 A CA 1.496 53.535 52.037 0.002 0.000 0.662 117 A CB -0.556 18.445 19.000 0.002 0.000 0.812 117 A HN 0.418 nan 8.150 nan 0.000 0.450 118 K N 1.398 121.799 120.400 0.002 0.000 2.063 118 K HA -0.123 4.197 4.320 -0.000 0.000 0.208 118 K C -0.254 176.348 176.600 0.003 0.000 1.048 118 K CA 1.466 57.755 56.287 0.003 0.000 0.928 118 K CB -0.252 32.249 32.500 0.003 0.000 0.713 118 K HN 0.413 nan 8.250 nan 0.000 0.442 119 N N 1.635 120.336 118.700 0.003 0.000 2.558 119 N HA 0.154 4.894 4.740 -0.000 0.000 0.233 119 N C -0.726 174.786 175.510 0.003 0.000 1.038 119 N CA -0.148 52.904 53.050 0.003 0.000 0.934 119 N CB 1.354 39.843 38.487 0.003 0.000 1.175 119 N HN 0.132 nan 8.380 nan 0.000 0.512 237 P HA -0.132 nan 4.420 nan 0.000 0.208 237 P C 0.819 178.134 177.300 0.026 0.000 1.189 237 P CA 1.302 64.417 63.100 0.025 0.000 0.931 237 P CB 0.256 31.973 31.700 0.028 0.000 0.783 238 E N 0.075 120.289 120.200 0.024 0.000 2.063 238 E HA -0.293 4.057 4.350 -0.000 0.000 0.221 238 E C 1.962 178.573 176.600 0.019 0.000 1.052 238 E CA 1.713 58.126 56.400 0.023 0.000 0.891 238 E CB -1.365 28.345 29.700 0.018 0.000 0.792 238 E HN 0.297 nan 8.360 nan 0.000 0.482 239 E N 0.489 120.698 120.200 0.014 0.000 2.108 239 E HA -0.205 4.145 4.350 -0.000 0.000 0.203 239 E C 1.979 178.582 176.600 0.005 0.000 1.022 239 E CA 1.050 57.456 56.400 0.009 0.000 0.823 239 E CB -0.409 29.296 29.700 0.007 0.000 0.744 239 E HN 0.170 nan 8.360 nan 0.000 0.456 240 L N 0.847 122.072 121.223 0.004 0.000 1.925 240 L HA -0.169 4.171 4.340 -0.000 0.000 0.215 240 L C 2.026 178.885 176.870 -0.019 0.000 1.082 240 L CA 2.073 56.908 54.840 -0.009 0.000 0.764 240 L CB -0.707 41.347 42.059 -0.008 0.000 0.887 240 L HN 0.019 nan 8.230 nan 0.000 0.432 241 K N -0.977 119.420 120.400 -0.005 0.000 2.097 241 K HA -0.356 3.964 4.320 -0.000 0.000 0.214 241 K C 2.088 178.692 176.600 0.006 0.000 1.052 241 K CA 2.261 58.549 56.287 0.002 0.000 0.932 241 K CB -0.335 32.225 32.500 0.099 0.000 0.716 241 K HN 0.418 nan 8.250 nan 0.000 0.455 242 Q N 1.417 121.227 119.800 0.017 0.000 1.967 242 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 242 Q C 1.909 177.913 176.000 0.006 0.000 0.985 242 Q CA 2.002 57.816 55.803 0.018 0.000 0.839 242 Q CB -0.221 28.528 28.738 0.019 0.000 0.906 242 Q HN 0.170 nan 8.270 nan 0.000 0.423 243 K N -0.640 119.760 120.400 -0.001 0.000 2.089 243 K HA -0.238 4.082 4.320 -0.000 0.000 0.210 243 K C 1.892 178.483 176.600 -0.016 0.000 1.048 243 K CA 1.506 57.790 56.287 -0.005 0.000 0.926 243 K CB -0.458 32.038 32.500 -0.007 0.000 0.714 243 K HN 0.343 nan 8.250 nan 0.000 0.448 244 A N 1.234 124.029 122.820 -0.040 0.000 1.858 244 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 244 A C 2.091 179.653 177.584 -0.037 0.000 1.190 244 A CA 1.705 53.702 52.037 -0.066 0.000 0.617 244 A CB -0.683 18.224 19.000 -0.154 0.000 0.827 244 A HN 0.345 nan 8.150 nan 0.000 0.443 245 I N 0.182 120.740 120.570 -0.021 0.000 2.145 245 I HA -0.378 3.792 4.170 -0.000 0.000 0.244 245 I C 2.057 178.187 176.117 0.023 0.000 1.075 245 I CA 2.195 63.503 61.300 0.013 0.000 1.332 245 I CB -0.750 37.270 38.000 0.034 0.000 1.033 245 I HN 0.432 nan 8.210 nan 0.000 0.410 246 D N 1.015 121.428 120.400 0.022 0.000 2.104 246 D HA -0.215 4.425 4.640 -0.000 0.000 0.194 246 D C 2.275 178.590 176.300 0.025 0.000 0.994 246 D CA 1.581 55.599 54.000 0.031 0.000 0.830 246 D CB -0.247 40.568 40.800 0.025 0.000 0.959 246 D HN 0.419 nan 8.370 nan 0.000 0.452 247 A N 0.618 123.445 122.820 0.012 0.000 1.881 247 A HA -0.271 4.049 4.320 -0.000 0.000 0.219 247 A C 2.445 180.036 177.584 0.011 0.000 1.215 247 A CA 2.088 54.130 52.037 0.008 0.000 0.648 247 A CB -1.204 17.795 19.000 -0.003 0.000 0.832 247 A HN 0.158 nan 8.150 nan 0.000 0.455 248 V N -0.150 119.769 119.914 0.008 0.000 2.220 248 V HA -0.317 3.803 4.120 -0.000 0.000 0.246 248 V C 2.452 178.558 176.094 0.020 0.000 1.049 248 V CA 2.454 64.759 62.300 0.007 0.000 1.003 248 V CB -1.063 30.767 31.823 0.012 0.000 0.634 248 V HN 0.667 nan 8.190 nan 0.000 0.444 249 E N -0.586 119.638 120.200 0.040 0.000 2.147 249 E HA -0.283 4.067 4.350 -0.000 0.000 0.199 249 E C 2.375 179.023 176.600 0.080 0.000 1.005 249 E CA 1.534 57.976 56.400 0.070 0.000 0.810 249 E CB -0.103 29.650 29.700 0.088 0.000 0.736 249 E HN 0.574 nan 8.360 nan 0.000 0.460 250 Q N -0.072 119.757 119.800 0.049 0.000 2.107 250 Q HA 0.014 4.354 4.340 -0.000 0.000 0.195 250 Q C 0.660 176.665 176.000 0.009 0.000 0.964 250 Q CA 0.825 56.641 55.803 0.022 0.000 0.833 250 Q CB 0.163 28.910 28.738 0.015 0.000 0.910 250 Q HN 0.323 nan 8.270 nan 0.000 0.465 251 N N 0.581 119.289 118.700 0.013 0.000 2.757 251 N HA 0.313 5.053 4.740 -0.000 0.000 0.296 251 N C -0.419 175.094 175.510 0.006 0.000 1.874 251 N CA -0.025 53.032 53.050 0.012 0.000 0.885 251 N CB 1.184 39.684 38.487 0.021 0.000 1.242 251 N HN -0.030 nan 8.380 nan 0.000 0.488 252 G N 0.631 109.419 108.800 -0.019 0.000 2.371 252 G HA2 0.613 4.573 3.960 -0.000 0.000 0.326 252 G HA3 0.613 4.573 3.960 -0.000 0.000 0.326 252 G C -0.313 174.526 174.900 -0.102 0.000 1.127 252 G CA -0.434 44.634 45.100 -0.053 0.000 0.885 252 G HN 0.228 nan 8.290 nan 0.000 0.477 253 I N 1.270 121.788 120.570 -0.085 0.000 2.474 253 I HA 0.458 4.628 4.170 -0.000 0.000 0.294 253 I C -0.505 175.408 176.117 -0.340 0.000 1.005 253 I CA -1.196 60.042 61.300 -0.103 0.000 1.113 253 I CB 1.378 39.494 38.000 0.193 0.000 1.289 253 I HN 0.074 nan 8.210 nan 0.000 0.436 254 V N 6.087 125.742 119.914 -0.431 0.000 2.531 254 V HA 0.373 4.493 4.120 -0.000 0.000 0.301 254 V C -0.960 175.010 176.094 -0.206 0.000 1.034 254 V CA -0.614 61.410 62.300 -0.460 0.000 0.865 254 V CB 2.366 33.843 31.823 -0.577 0.000 0.995 254 V HN 0.527 nan 8.190 nan 0.000 0.424 255 F N 6.297 126.021 119.950 -0.377 0.000 2.361 255 F HA 0.618 5.145 4.527 -0.000 0.000 0.364 255 F C -0.115 175.680 175.800 -0.008 0.000 1.117 255 F CA -0.744 57.191 58.000 -0.108 0.000 1.071 255 F CB 0.814 39.805 39.000 -0.014 0.000 1.188 255 F HN 0.345 nan 8.300 nan 0.000 0.464 256 I N 5.674 126.000 120.570 -0.407 0.000 2.304 256 I HA 0.148 4.318 4.170 -0.000 0.000 0.291 256 I C -0.289 175.548 176.117 -0.466 0.000 1.018 256 I CA -0.395 60.753 61.300 -0.253 0.000 1.260 256 I CB 0.801 38.756 38.000 -0.076 0.000 1.390 256 I HN 0.503 nan 8.210 nan 0.000 0.475 257 D N 5.040 125.271 120.400 -0.283 0.000 2.294 257 D HA 0.132 4.772 4.640 -0.000 0.000 0.250 257 D C 0.101 176.339 176.300 -0.104 0.000 1.058 257 D CA -0.017 53.857 54.000 -0.210 0.000 0.950 257 D CB 0.853 41.668 40.800 0.026 0.000 1.158 257 D HN 0.466 nan 8.370 nan 0.000 0.453 258 E N 0.828 120.979 120.200 -0.082 0.000 2.165 258 E HA -0.265 4.085 4.350 -0.000 0.000 0.203 258 E C 0.909 177.433 176.600 -0.127 0.000 1.335 258 E CA -0.084 56.256 56.400 -0.101 0.000 0.708 258 E CB -0.902 28.756 29.700 -0.070 0.000 1.105 258 E HN 0.484 nan 8.360 nan 0.000 0.346 259 I N 0.848 121.343 120.570 -0.125 0.000 2.614 259 I HA -0.218 3.952 4.170 -0.000 0.000 0.258 259 I C 2.087 178.094 176.117 -0.182 0.000 1.189 259 I CA 1.522 62.766 61.300 -0.093 0.000 1.462 259 I CB 0.040 38.025 38.000 -0.025 0.000 1.092 259 I HN 0.285 nan 8.210 nan 0.000 0.442 260 D N 0.450 120.599 120.400 -0.418 0.000 2.309 260 D HA -0.223 4.417 4.640 -0.000 0.000 0.212 260 D C 1.593 177.663 176.300 -0.384 0.000 0.968 260 D CA 0.851 54.388 54.000 -0.772 0.000 0.882 260 D CB -0.290 39.586 40.800 -1.540 0.000 0.918 260 D HN 0.284 nan 8.370 nan 0.000 0.503 261 K N 0.770 121.028 120.400 -0.237 0.000 2.167 261 K HA 0.068 4.388 4.320 -0.000 0.000 0.203 261 K C 2.010 178.554 176.600 -0.093 0.000 1.052 261 K CA 0.313 56.514 56.287 -0.143 0.000 0.956 261 K CB 0.030 32.469 32.500 -0.102 0.000 0.735 261 K HN 0.479 nan 8.250 nan 0.000 0.451 262 I N -1.626 118.899 120.570 -0.076 0.000 3.838 262 I HA 0.131 4.301 4.170 -0.000 0.000 0.320 262 I C 0.568 176.664 176.117 -0.035 0.000 1.429 262 I CA -0.505 60.773 61.300 -0.036 0.000 1.223 262 I CB -0.375 37.621 38.000 -0.005 0.000 1.147 262 I HN -0.181 nan 8.210 nan 0.000 0.410 263 C N 1.281 120.549 119.300 -0.054 0.000 2.551 263 C HA 0.492 4.952 4.460 -0.000 0.000 0.377 263 C C 0.733 175.713 174.990 -0.017 0.000 1.622 263 C CA -0.222 58.782 59.018 -0.023 0.000 1.980 263 C CB 1.242 28.965 27.740 -0.029 0.000 1.946 263 C HN 0.483 nan 8.230 nan 0.000 0.525 264 K N 0.663 121.063 120.400 -0.000 0.000 2.139 264 K HA 0.727 5.047 4.320 -0.000 0.000 0.243 264 K C -0.821 175.777 176.600 -0.002 0.000 0.983 264 K CA -0.300 55.986 56.287 -0.002 0.000 0.890 264 K CB 0.966 33.468 32.500 0.004 0.000 1.090 264 K HN 0.779 nan 8.250 nan 0.000 0.445 271 A N 0.209 123.025 122.820 -0.006 0.000 3.396 271 A HA -0.223 4.097 4.320 -0.000 0.000 0.267 271 A C 1.498 179.078 177.584 -0.007 0.000 1.139 271 A CA 2.418 54.451 52.037 -0.006 0.000 1.115 271 A CB -1.620 17.376 19.000 -0.007 0.000 1.133 271 A HN 1.170 nan 8.150 nan 0.000 0.920 272 D N -0.167 120.229 120.400 -0.007 0.000 2.324 272 D HA 0.033 4.673 4.640 -0.000 0.000 0.212 272 D C 1.839 178.135 176.300 -0.006 0.000 0.984 272 D CA 1.608 55.603 54.000 -0.008 0.000 0.885 272 D CB -0.065 40.731 40.800 -0.008 0.000 0.996 272 D HN 0.930 nan 8.370 nan 0.000 0.505 273 V N -0.664 119.247 119.914 -0.005 0.000 3.078 273 V HA -0.012 4.108 4.120 -0.000 0.000 0.265 273 V C 2.058 178.150 176.094 -0.003 0.000 1.122 273 V CA 1.135 63.432 62.300 -0.005 0.000 1.141 273 V CB -0.557 31.262 31.823 -0.005 0.000 0.735 273 V HN -0.018 nan 8.190 nan 0.000 0.498 274 S N 0.311 116.010 115.700 -0.002 0.000 2.436 274 S HA 0.057 4.527 4.470 -0.000 0.000 0.228 274 S C 2.047 176.651 174.600 0.007 0.000 1.014 274 S CA 1.266 59.468 58.200 0.003 0.000 0.950 274 S CB -0.137 63.065 63.200 0.002 0.000 0.784 274 S HN 0.685 nan 8.310 nan 0.000 0.504 275 R N 1.042 121.543 120.500 0.002 0.000 2.087 275 R HA 0.172 4.512 4.340 -0.000 0.000 0.213 275 R C 1.948 178.247 176.300 -0.001 0.000 1.137 275 R CA 0.503 56.605 56.100 0.003 0.000 1.022 275 R CB -0.206 30.089 30.300 -0.007 0.000 0.920 275 R HN 0.323 nan 8.270 nan 0.000 0.451 276 E N 0.606 120.803 120.200 -0.006 0.000 2.527 276 E HA -0.104 4.246 4.350 -0.000 0.000 0.204 276 E C 1.141 177.734 176.600 -0.012 0.000 1.132 276 E CA 0.539 56.934 56.400 -0.008 0.000 0.905 276 E CB 0.034 29.730 29.700 -0.007 0.000 0.875 276 E HN 0.440 nan 8.360 nan 0.000 0.548 277 G N -0.576 108.219 108.800 -0.008 0.000 2.641 277 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.207 277 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.207 277 G C 1.457 176.346 174.900 -0.018 0.000 1.137 277 G CA 0.231 45.324 45.100 -0.012 0.000 0.824 277 G HN 0.215 nan 8.290 nan 0.000 0.547 278 V N 1.197 121.109 119.914 -0.004 0.000 2.469 278 V HA -0.276 3.844 4.120 -0.000 0.000 0.251 278 V C 2.800 178.862 176.094 -0.054 0.000 1.064 278 V CA 2.078 64.371 62.300 -0.011 0.000 1.066 278 V CB -0.733 31.118 31.823 0.048 0.000 0.667 278 V HN 0.390 nan 8.190 nan 0.000 0.461 279 Q N -0.087 119.689 119.800 -0.040 0.000 1.975 279 Q HA -0.186 4.154 4.340 -0.000 0.000 0.205 279 Q C 2.553 178.508 176.000 -0.075 0.000 0.990 279 Q CA 1.456 57.225 55.803 -0.056 0.000 0.845 279 Q CB -0.349 28.367 28.738 -0.037 0.000 0.913 279 Q HN 0.498 nan 8.270 nan 0.000 0.420 280 R N 1.000 121.465 120.500 -0.059 0.000 2.185 280 R HA -0.158 4.182 4.340 -0.000 0.000 0.247 280 R C 1.471 177.722 176.300 -0.081 0.000 1.159 280 R CA 1.226 57.289 56.100 -0.063 0.000 0.988 280 R CB -0.437 29.836 30.300 -0.046 0.000 0.871 280 R HN 0.464 nan 8.270 nan 0.000 0.458 281 D N 0.362 120.706 120.400 -0.093 0.000 2.234 281 D HA -0.044 4.596 4.640 -0.000 0.000 0.205 281 D C 1.985 178.182 176.300 -0.172 0.000 0.962 281 D CA 0.657 54.583 54.000 -0.124 0.000 0.855 281 D CB 0.135 40.856 40.800 -0.131 0.000 0.951 281 D HN 0.219 nan 8.370 nan 0.000 0.500 282 L N 0.481 121.595 121.223 -0.182 0.000 2.270 282 L HA -0.028 4.312 4.340 -0.000 0.000 0.210 282 L C 2.440 179.180 176.870 -0.217 0.000 1.104 282 L CA 0.095 54.805 54.840 -0.216 0.000 0.804 282 L CB -0.149 41.785 42.059 -0.208 0.000 0.937 282 L HN -0.004 nan 8.230 nan 0.000 0.450 283 L N 0.320 121.439 121.223 -0.174 0.000 2.017 283 L HA -0.289 4.051 4.340 -0.000 0.000 0.234 283 L C -0.199 176.568 176.870 -0.171 0.000 1.097 283 L CA 2.198 56.939 54.840 -0.165 0.000 0.816 283 L CB -1.951 40.039 42.059 -0.115 0.000 0.914 283 L HN 0.201 nan 8.230 nan 0.000 0.444 284 P HA -0.231 nan 4.420 nan 0.000 0.218 284 P C 1.610 178.842 177.300 -0.114 0.000 1.152 284 P CA 1.542 64.579 63.100 -0.105 0.000 0.857 284 P CB 0.037 31.686 31.700 -0.086 0.000 0.787 285 L N -1.499 119.635 121.223 -0.150 0.000 1.993 285 L HA -0.122 4.218 4.340 -0.000 0.000 0.206 285 L C 2.553 179.255 176.870 -0.279 0.000 1.074 285 L CA 1.614 56.382 54.840 -0.120 0.000 0.746 285 L CB -1.498 40.500 42.059 -0.102 0.000 0.896 285 L HN -0.180 nan 8.230 nan 0.000 0.435 286 V N -0.424 119.115 119.914 -0.625 0.000 2.231 286 V HA -0.359 3.761 4.120 -0.000 0.000 0.248 286 V C 2.489 178.390 176.094 -0.323 0.000 1.054 286 V CA 2.044 63.863 62.300 -0.801 0.000 1.015 286 V CB -0.461 30.978 31.823 -0.639 0.000 0.638 286 V HN 0.501 nan 8.190 nan 0.000 0.444 287 E N -0.349 119.716 120.200 -0.225 0.000 2.267 287 E HA 0.019 4.369 4.350 -0.000 0.000 0.197 287 E C 0.954 177.493 176.600 -0.100 0.000 0.998 287 E CA 0.621 56.941 56.400 -0.133 0.000 0.830 287 E CB -0.118 29.515 29.700 -0.112 0.000 0.751 287 E HN 0.718 nan 8.360 nan 0.000 0.491 288 G N 0.427 109.172 108.800 -0.092 0.000 3.421 288 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.686 288 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.686 288 G C -0.260 174.609 174.900 -0.052 0.000 1.056 288 G CA -0.037 45.026 45.100 -0.062 0.000 0.891 288 G HN 0.333 nan 8.290 nan 0.000 0.514 289 S N 0.183 115.865 115.700 -0.030 0.000 2.873 289 S HA 0.920 5.390 4.470 -0.000 0.000 0.303 289 S C -0.311 174.286 174.600 -0.005 0.000 1.222 289 S CA 0.080 58.267 58.200 -0.023 0.000 0.923 289 S CB 2.003 65.186 63.200 -0.029 0.000 1.286 289 S HN 1.504 nan 8.310 nan 0.000 0.571 290 T N 1.084 115.637 114.554 -0.001 0.000 2.876 290 T HA 0.789 5.139 4.350 -0.000 0.000 0.289 290 T C -0.761 173.944 174.700 0.009 0.000 1.014 290 T CA -0.392 61.714 62.100 0.010 0.000 0.986 290 T CB 1.399 70.273 68.868 0.011 0.000 1.021 290 T HN 1.618 nan 8.240 nan 0.000 0.458 291 V N -0.310 119.614 119.914 0.017 0.000 2.841 291 V HA 0.871 4.990 4.120 -0.000 0.000 0.310 291 V C -0.266 175.839 176.094 0.020 0.000 1.090 291 V CA -0.798 61.510 62.300 0.014 0.000 0.930 291 V CB 2.069 33.901 31.823 0.015 0.000 1.014 291 V HN 0.839 nan 8.190 nan 0.000 0.425 292 S N 3.199 118.908 115.700 0.014 0.000 2.489 292 S HA 0.690 5.160 4.470 -0.000 0.000 0.277 292 S C 0.181 174.788 174.600 0.013 0.000 1.230 292 S CA 0.316 58.524 58.200 0.013 0.000 1.053 292 S CB 0.125 63.328 63.200 0.005 0.000 0.955 292 S HN 1.579 nan 8.310 nan 0.000 0.488 293 T N 1.353 115.918 114.554 0.019 0.000 2.932 293 T HA 0.432 4.782 4.350 -0.000 0.000 0.289 293 T C 0.718 175.390 174.700 -0.047 0.000 1.039 293 T CA -1.069 61.038 62.100 0.012 0.000 1.024 293 T CB 1.261 70.175 68.868 0.077 0.000 1.090 293 T HN 0.679 nan 8.240 nan 0.000 0.496 294 K N 0.024 120.333 120.400 -0.152 0.000 2.664 294 K HA -0.073 4.247 4.320 -0.000 0.000 0.193 294 K C 0.423 176.774 176.600 -0.416 0.000 1.028 294 K CA 0.853 56.979 56.287 -0.269 0.000 1.005 294 K CB -0.358 31.951 32.500 -0.319 0.000 0.815 294 K HN 0.651 nan 8.250 nan 0.000 0.496 295 H N -0.568 118.510 119.070 0.013 0.000 3.170 295 H HA 0.265 4.821 4.556 -0.000 0.000 0.264 295 H C 0.919 176.255 175.328 0.013 0.000 1.113 295 H CA 0.582 56.638 56.048 0.013 0.000 1.194 295 H CB 1.555 31.326 29.762 0.014 0.000 1.553 295 H HN 0.471 nan 8.280 nan 0.000 0.538 296 G N 0.775 109.627 108.800 0.088 0.000 2.302 296 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.276 296 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.276 296 G C -1.235 173.696 174.900 0.052 0.000 1.316 296 G CA -0.852 44.285 45.100 0.061 0.000 0.988 296 G HN -0.051 nan 8.290 nan 0.000 0.479 297 M N 1.434 121.061 119.600 0.044 0.000 2.157 297 M HA 0.572 5.052 4.480 -0.000 0.000 0.354 297 M C 0.501 176.828 176.300 0.046 0.000 1.170 297 M CA -0.823 54.500 55.300 0.039 0.000 1.060 297 M CB 0.409 33.026 32.600 0.029 0.000 1.615 297 M HN 1.261 nan 8.290 nan 0.000 0.460 298 V N 1.685 121.627 119.914 0.047 0.000 2.815 298 V HA 0.701 4.821 4.120 -0.000 0.000 0.314 298 V C -0.512 175.610 176.094 0.046 0.000 1.064 298 V CA -0.929 61.401 62.300 0.050 0.000 0.952 298 V CB 2.241 34.095 31.823 0.052 0.000 1.020 298 V HN 0.816 nan 8.190 nan 0.000 0.439 299 K N 2.098 122.530 120.400 0.053 0.000 2.358 299 K HA 0.376 4.696 4.320 -0.000 0.000 0.260 299 K C 0.768 177.396 176.600 0.048 0.000 0.956 299 K CA 0.086 56.399 56.287 0.043 0.000 0.834 299 K CB 1.791 34.317 32.500 0.044 0.000 1.102 299 K HN 0.933 nan 8.250 nan 0.000 0.431 300 T N -1.543 113.043 114.554 0.054 0.000 3.155 300 T HA -0.094 4.256 4.350 -0.000 0.000 0.264 300 T C 0.834 175.584 174.700 0.084 0.000 1.160 300 T CA 0.935 63.102 62.100 0.111 0.000 1.075 300 T CB -0.235 68.726 68.868 0.154 0.000 0.921 300 T HN 0.434 nan 8.240 nan 0.000 0.533 301 D N 1.315 121.696 120.400 -0.032 0.000 2.149 301 D HA -0.173 4.467 4.640 -0.000 0.000 0.194 301 D C 1.664 177.834 176.300 -0.217 0.000 1.001 301 D CA 1.384 55.265 54.000 -0.197 0.000 0.849 301 D CB -0.096 40.467 40.800 -0.395 0.000 0.939 301 D HN 0.543 nan 8.370 nan 0.000 0.449 302 H N -0.970 118.104 119.070 0.006 0.000 2.755 302 H HA 0.172 4.728 4.556 -0.000 0.000 0.273 302 H C 0.218 175.559 175.328 0.021 0.000 1.055 302 H CA -0.382 55.663 56.048 -0.004 0.000 1.191 302 H CB 0.371 30.096 29.762 -0.061 0.000 1.536 302 H HN 0.079 nan 8.280 nan 0.000 0.529 303 I N 2.347 123.005 120.570 0.145 0.000 2.710 303 I HA -0.134 4.036 4.170 -0.000 0.000 0.286 303 I C 0.715 176.811 176.117 -0.035 0.000 1.181 303 I CA -0.284 61.001 61.300 -0.025 0.000 1.430 303 I CB 0.114 38.008 38.000 -0.178 0.000 1.367 303 I HN 0.032 nan 8.210 nan 0.000 0.577 304 L N 8.112 129.272 121.223 -0.106 0.000 2.290 304 L HA 0.414 4.754 4.340 -0.000 0.000 0.284 304 L C -0.967 175.801 176.870 -0.170 0.000 1.078 304 L CA 0.341 55.173 54.840 -0.014 0.000 0.815 304 L CB 0.220 42.294 42.059 0.024 0.000 1.162 304 L HN 0.201 nan 8.230 nan 0.000 0.435 305 F N 5.701 125.672 119.950 0.036 0.000 2.443 305 F HA 0.594 5.121 4.527 -0.000 0.000 0.335 305 F C 0.040 175.869 175.800 0.049 0.000 1.104 305 F CA -0.365 57.648 58.000 0.022 0.000 1.013 305 F CB 1.480 40.474 39.000 -0.009 0.000 1.136 305 F HN 0.281 nan 8.300 nan 0.000 0.470 306 I N 2.873 123.566 120.570 0.205 0.000 2.447 306 I HA 0.579 4.749 4.170 -0.000 0.000 0.287 306 I C -0.676 175.456 176.117 0.025 0.000 1.023 306 I CA -0.646 60.775 61.300 0.202 0.000 1.083 306 I CB 1.648 39.872 38.000 0.374 0.000 1.245 306 I HN 0.670 nan 8.210 nan 0.000 0.434 307 A N 4.651 127.469 122.820 -0.003 0.000 2.337 307 A HA 0.866 5.186 4.320 -0.000 0.000 0.329 307 A C -0.265 177.271 177.584 -0.081 0.000 1.146 307 A CA -0.433 51.530 52.037 -0.124 0.000 0.800 307 A CB 1.460 20.453 19.000 -0.012 0.000 1.220 307 A HN 0.681 nan 8.150 nan 0.000 0.472 308 S N 0.728 116.324 115.700 -0.174 0.000 2.599 308 S HA 0.951 5.421 4.470 -0.000 0.000 0.294 308 S C -0.301 174.344 174.600 0.075 0.000 1.094 308 S CA -0.071 58.146 58.200 0.027 0.000 0.931 308 S CB 1.873 65.129 63.200 0.093 0.000 1.093 308 S HN 2.395 nan 8.310 nan 0.000 0.488 309 G N -0.344 108.566 108.800 0.183 0.000 2.429 309 G HA2 0.614 4.574 3.960 -0.000 0.000 0.300 309 G HA3 0.614 4.574 3.960 -0.000 0.000 0.300 309 G C 0.240 175.273 174.900 0.221 0.000 1.598 309 G CA -0.094 45.041 45.100 0.058 0.000 0.863 309 G HN 1.224 nan 8.290 nan 0.000 0.614 310 A N 0.843 123.690 122.820 0.045 0.000 1.873 310 A HA 0.461 4.781 4.320 -0.000 0.000 0.215 310 A C 1.169 178.907 177.584 0.256 0.000 1.186 310 A CA 1.619 53.726 52.037 0.117 0.000 0.616 310 A CB -0.717 18.299 19.000 0.027 0.000 0.823 310 A HN 1.704 nan 8.150 nan 0.000 0.442 311 F N -0.843 119.109 119.950 0.003 0.000 2.905 311 F HA -0.257 4.270 4.527 0.000 0.000 0.311 311 F C 1.326 177.126 175.800 -0.000 0.000 1.005 311 F CA 0.914 58.915 58.000 0.000 0.000 1.029 311 F CB -1.991 37.010 39.000 0.001 0.000 1.151 311 F HN 0.603 nan 8.300 nan 0.000 0.805 312 Q N -1.278 118.577 119.800 0.091 0.000 2.402 312 Q HA 0.135 4.475 4.340 -0.000 0.000 0.206 312 Q C 1.619 177.650 176.000 0.051 0.000 0.919 312 Q CA 1.201 57.044 55.803 0.066 0.000 0.923 312 Q CB 0.172 28.928 28.738 0.030 0.000 1.048 312 Q HN 0.574 nan 8.270 nan 0.000 0.515 313 V N -2.225 117.713 119.914 0.040 0.000 2.854 313 V HA 0.448 4.568 4.120 -0.000 0.000 0.236 313 V C 1.044 177.173 176.094 0.059 0.000 1.157 313 V CA 0.122 62.440 62.300 0.031 0.000 1.187 313 V CB -0.388 31.435 31.823 0.000 0.000 0.949 313 V HN 0.223 nan 8.190 nan 0.000 0.488 314 A N 0.991 123.857 122.820 0.077 0.000 2.293 314 A HA 0.763 5.083 4.320 -0.000 0.000 0.302 314 A C 0.131 177.902 177.584 0.310 0.000 1.119 314 A CA -0.547 51.573 52.037 0.139 0.000 0.823 314 A CB 0.532 19.588 19.000 0.093 0.000 1.097 314 A HN 0.562 nan 8.150 nan 0.000 0.491 315 R N 1.184 121.817 120.500 0.221 0.000 2.549 315 R HA 0.401 4.741 4.340 -0.000 0.000 0.267 315 R C -2.022 174.352 176.300 0.123 0.000 1.045 315 R CA -1.544 54.637 56.100 0.135 0.000 1.115 315 R CB 0.388 30.711 30.300 0.037 0.000 1.121 315 R HN 0.402 nan 8.270 nan 0.000 0.543 316 P HA -0.098 nan 4.420 nan 0.000 0.221 316 P C 0.119 177.403 177.300 -0.025 0.000 1.150 316 P CA 0.998 63.941 63.100 -0.262 0.000 0.800 316 P CB 0.254 31.607 31.700 -0.577 0.000 0.787 317 S N -1.564 114.112 115.700 -0.040 0.000 2.981 317 S HA -0.002 4.468 4.470 -0.000 0.000 0.235 317 S C 0.612 175.224 174.600 0.020 0.000 0.983 317 S CA 0.445 58.636 58.200 -0.014 0.000 1.051 317 S CB -0.916 62.270 63.200 -0.023 0.000 0.814 317 S HN 0.032 nan 8.310 nan 0.000 0.518 318 D N 0.273 120.707 120.400 0.057 0.000 2.520 318 D HA 0.351 4.991 4.640 -0.000 0.000 0.223 318 D C 0.142 176.478 176.300 0.059 0.000 1.186 318 D CA -0.147 53.890 54.000 0.061 0.000 0.821 318 D CB 0.346 41.198 40.800 0.087 0.000 1.072 318 D HN 0.379 nan 8.370 nan 0.000 0.518 319 L N 1.249 122.512 121.223 0.065 0.000 2.468 319 L HA 0.381 4.721 4.340 -0.000 0.000 0.254 319 L C 0.939 177.819 176.870 0.016 0.000 1.171 319 L CA -1.088 53.781 54.840 0.047 0.000 0.809 319 L CB 0.626 42.720 42.059 0.058 0.000 1.155 319 L HN -0.013 nan 8.230 nan 0.000 0.473 320 I N -1.689 118.882 120.570 0.001 0.000 2.683 320 I HA 0.079 4.249 4.170 -0.000 0.000 0.286 320 I C -1.820 174.287 176.117 -0.016 0.000 1.175 320 I CA -1.434 59.860 61.300 -0.011 0.000 1.429 320 I CB 0.129 38.117 38.000 -0.021 0.000 1.371 320 I HN 0.406 nan 8.210 nan 0.000 0.569 321 P HA -0.220 nan 4.420 nan 0.000 0.217 321 P C 1.194 178.478 177.300 -0.027 0.000 1.158 321 P CA 1.703 64.791 63.100 -0.019 0.000 0.887 321 P CB 0.165 31.855 31.700 -0.017 0.000 0.792 322 E N -1.027 119.154 120.200 -0.032 0.000 2.086 322 E HA -0.212 4.138 4.350 -0.000 0.000 0.200 322 E C 1.856 178.425 176.600 -0.052 0.000 1.012 322 E CA 1.182 57.556 56.400 -0.042 0.000 0.812 322 E CB -1.219 28.453 29.700 -0.047 0.000 0.743 322 E HN 0.147 nan 8.360 nan 0.000 0.453 323 L N 0.471 121.662 121.223 -0.053 0.000 2.095 323 L HA -0.070 4.270 4.340 -0.000 0.000 0.204 323 L C 2.261 179.104 176.870 -0.045 0.000 1.080 323 L CA 1.703 56.505 54.840 -0.063 0.000 0.759 323 L CB -0.579 41.444 42.059 -0.060 0.000 0.914 323 L HN 0.136 nan 8.230 nan 0.000 0.439 324 Q N -0.810 118.972 119.800 -0.029 0.000 2.308 324 Q HA -0.178 4.162 4.340 -0.000 0.000 0.209 324 Q C 1.631 177.614 176.000 -0.028 0.000 0.985 324 Q CA 1.585 57.374 55.803 -0.024 0.000 0.881 324 Q CB -0.277 28.450 28.738 -0.018 0.000 0.917 324 Q HN 0.615 nan 8.270 nan 0.000 0.443 325 G N -0.881 107.901 108.800 -0.031 0.000 2.921 325 G HA2 0.003 3.963 3.960 -0.000 0.000 0.213 325 G HA3 0.003 3.963 3.960 -0.000 0.000 0.213 325 G C 1.140 176.023 174.900 -0.029 0.000 1.143 325 G CA -0.339 44.745 45.100 -0.027 0.000 0.764 325 G HN 0.093 nan 8.290 nan 0.000 0.542 326 R N -0.052 120.423 120.500 -0.042 0.000 2.334 326 R HA 0.288 4.628 4.340 -0.000 0.000 0.216 326 R C 0.044 176.325 176.300 -0.031 0.000 0.905 326 R CA 0.012 56.084 56.100 -0.048 0.000 1.064 326 R CB 0.198 30.445 30.300 -0.089 0.000 1.046 326 R HN 0.282 nan 8.270 nan 0.000 0.508 327 L N 1.724 122.934 121.223 -0.022 0.000 2.581 327 L HA 0.269 4.609 4.340 -0.000 0.000 0.241 327 L C -1.857 175.009 176.870 -0.006 0.000 1.265 327 L CA -1.548 53.289 54.840 -0.004 0.000 0.954 327 L CB 1.443 43.498 42.059 -0.006 0.000 1.269 327 L HN -0.185 nan 8.230 nan 0.000 0.475 328 P HA -0.119 nan 4.420 nan 0.000 0.213 328 P C 0.708 178.009 177.300 0.001 0.000 1.170 328 P CA 1.021 64.121 63.100 0.001 0.000 0.893 328 P CB 0.359 32.065 31.700 0.010 0.000 0.784 329 I N 1.155 121.733 120.570 0.013 0.000 2.483 329 I HA 0.024 4.194 4.170 -0.000 0.000 0.291 329 I C 0.555 176.675 176.117 0.005 0.000 1.112 329 I CA -0.047 61.261 61.300 0.014 0.000 1.350 329 I CB -0.048 37.971 38.000 0.031 0.000 1.419 329 I HN -0.092 nan 8.210 nan 0.000 0.523 330 R N 5.987 126.480 120.500 -0.012 0.000 2.294 330 R HA 0.615 4.955 4.340 -0.000 0.000 0.319 330 R C -0.754 175.536 176.300 -0.015 0.000 0.984 330 R CA -0.751 55.331 56.100 -0.030 0.000 0.861 330 R CB 2.095 32.357 30.300 -0.064 0.000 1.104 330 R HN 0.401 nan 8.270 nan 0.000 0.451 331 V N 1.580 121.492 119.914 -0.004 0.000 2.789 331 V HA 0.402 4.522 4.120 -0.000 0.000 0.311 331 V C -0.781 175.320 176.094 0.013 0.000 1.073 331 V CA -0.722 61.584 62.300 0.010 0.000 0.921 331 V CB 2.448 34.289 31.823 0.031 0.000 1.009 331 V HN 0.815 nan 8.190 nan 0.000 0.426 332 E N 3.719 123.926 120.200 0.011 0.000 2.191 332 E HA 0.666 5.016 4.350 -0.000 0.000 0.274 332 E C -1.642 174.976 176.600 0.030 0.000 0.948 332 E CA -0.703 55.707 56.400 0.017 0.000 0.802 332 E CB 1.864 31.566 29.700 0.004 0.000 1.137 332 E HN 0.624 nan 8.360 nan 0.000 0.397 333 L N 1.982 123.229 121.223 0.041 0.000 2.330 333 L HA 0.441 4.781 4.340 -0.000 0.000 0.271 333 L C 0.277 177.166 176.870 0.032 0.000 1.013 333 L CA -0.450 54.415 54.840 0.041 0.000 0.816 333 L CB 1.927 44.021 42.059 0.057 0.000 1.287 333 L HN 0.638 nan 8.230 nan 0.000 0.435 334 T N -1.005 113.563 114.554 0.023 0.000 2.912 334 T HA 0.831 5.181 4.350 -0.000 0.000 0.280 334 T C 0.142 174.843 174.700 0.001 0.000 0.989 334 T CA -0.693 61.414 62.100 0.011 0.000 0.995 334 T CB 1.324 70.195 68.868 0.005 0.000 1.077 334 T HN 0.717 nan 8.240 nan 0.000 0.531 335 A N 0.879 123.689 122.820 -0.018 0.000 2.425 335 A HA 0.538 4.858 4.320 -0.000 0.000 0.242 335 A C -0.222 177.316 177.584 -0.077 0.000 1.077 335 A CA -0.556 51.449 52.037 -0.053 0.000 0.781 335 A CB -0.356 18.596 19.000 -0.080 0.000 1.020 335 A HN 0.680 nan 8.150 nan 0.000 0.494 336 L N 1.615 122.761 121.223 -0.127 0.000 2.276 336 L HA 0.420 4.760 4.340 -0.000 0.000 0.286 336 L C 0.950 177.566 176.870 -0.422 0.000 1.061 336 L CA 0.607 55.337 54.840 -0.184 0.000 0.807 336 L CB 1.192 43.223 42.059 -0.046 0.000 1.177 336 L HN 0.848 nan 8.230 nan 0.000 0.429 337 S N 2.846 118.383 115.700 -0.272 0.000 2.707 337 S HA 0.651 5.121 4.470 -0.000 0.000 0.276 337 S C 1.355 175.844 174.600 -0.186 0.000 1.179 337 S CA 0.022 58.159 58.200 -0.105 0.000 0.992 337 S CB 1.316 64.534 63.200 0.030 0.000 1.030 337 S HN 0.751 nan 8.310 nan 0.000 0.554 338 A N 2.267 125.178 122.820 0.151 0.000 1.859 338 A HA 0.029 4.349 4.320 -0.000 0.000 0.217 338 A C 2.492 180.102 177.584 0.044 0.000 1.198 338 A CA 2.501 54.557 52.037 0.031 0.000 0.629 338 A CB -1.913 16.898 19.000 -0.316 0.000 0.830 338 A HN 1.470 nan 8.150 nan 0.000 0.446 339 A N -0.179 122.637 122.820 -0.006 0.000 1.892 339 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 339 A C 1.827 179.443 177.584 0.053 0.000 1.188 339 A CA 2.026 54.074 52.037 0.017 0.000 0.631 339 A CB -0.794 18.204 19.000 -0.003 0.000 0.822 339 A HN 0.596 nan 8.150 nan 0.000 0.447 340 D N -0.865 119.554 120.400 0.032 0.000 2.104 340 D HA -0.143 4.497 4.640 -0.000 0.000 0.194 340 D C 1.746 178.169 176.300 0.204 0.000 0.994 340 D CA 1.190 55.232 54.000 0.069 0.000 0.830 340 D CB -0.405 40.402 40.800 0.012 0.000 0.959 340 D HN 0.371 nan 8.370 nan 0.000 0.452 341 F N 1.944 121.939 119.950 0.074 0.000 2.063 341 F HA -0.176 4.351 4.527 0.000 0.000 0.298 341 F C 2.453 178.268 175.800 0.024 0.000 1.109 341 F CA 0.868 58.903 58.000 0.059 0.000 1.212 341 F CB -1.171 37.886 39.000 0.096 0.000 0.973 341 F HN 0.053 nan 8.300 nan 0.000 0.480 342 E N -0.383 119.958 120.200 0.234 0.000 2.208 342 E HA -0.282 4.068 4.350 -0.000 0.000 0.202 342 E C 2.222 178.860 176.600 0.063 0.000 1.014 342 E CA 1.773 58.237 56.400 0.107 0.000 0.819 342 E CB -0.206 29.539 29.700 0.075 0.000 0.735 342 E HN 0.488 nan 8.360 nan 0.000 0.469 343 R N 0.129 120.677 120.500 0.080 0.000 2.066 343 R HA 0.025 4.365 4.340 -0.000 0.000 0.224 343 R C 2.444 178.767 176.300 0.039 0.000 1.122 343 R CA 0.875 57.005 56.100 0.049 0.000 0.974 343 R CB -0.172 30.159 30.300 0.051 0.000 0.871 343 R HN 0.180 nan 8.270 nan 0.000 0.435 344 I N 1.046 121.660 120.570 0.074 0.000 2.567 344 I HA -0.168 4.002 4.170 -0.000 0.000 0.257 344 I C 2.005 178.116 176.117 -0.010 0.000 1.184 344 I CA 0.938 62.268 61.300 0.050 0.000 1.451 344 I CB -0.849 37.208 38.000 0.095 0.000 1.089 344 I HN 0.117 nan 8.210 nan 0.000 0.441 345 L N 1.415 122.627 121.223 -0.018 0.000 2.217 345 L HA -0.097 4.243 4.340 -0.000 0.000 0.211 345 L C 2.260 179.062 176.870 -0.115 0.000 1.107 345 L CA 2.412 57.197 54.840 -0.091 0.000 0.783 345 L CB -0.814 41.195 42.059 -0.083 0.000 0.919 345 L HN 0.555 nan 8.230 nan 0.000 0.442 346 T N -7.318 107.197 114.554 -0.066 0.000 3.010 346 T HA 0.106 4.456 4.350 -0.000 0.000 0.253 346 T C 1.406 176.087 174.700 -0.031 0.000 0.939 346 T CA 0.025 62.088 62.100 -0.062 0.000 0.910 346 T CB -0.014 68.823 68.868 -0.053 0.000 1.226 346 T HN 0.217 nan 8.240 nan 0.000 0.508 347 E N 2.032 122.224 120.200 -0.013 0.000 2.028 347 E HA 0.088 4.438 4.350 -0.000 0.000 0.190 347 E C -1.607 174.995 176.600 0.004 0.000 0.984 347 E CA 0.234 56.633 56.400 -0.001 0.000 0.800 347 E CB -1.385 28.316 29.700 0.002 0.000 0.758 347 E HN 0.433 nan 8.360 nan 0.000 0.448 348 P HA -0.104 nan 4.420 nan 0.000 0.264 348 P C -0.725 176.582 177.300 0.012 0.000 1.179 348 P CA 0.749 63.830 63.100 -0.032 0.000 0.763 348 P CB 0.211 31.904 31.700 -0.011 0.000 0.806 349 H N 2.255 121.176 119.070 -0.249 0.000 3.004 349 H HA 0.209 4.765 4.556 -0.000 0.000 0.316 349 H C 0.884 176.151 175.328 -0.102 0.000 1.014 349 H CA 0.217 56.143 56.048 -0.203 0.000 1.454 349 H CB 0.131 29.706 29.762 -0.312 0.000 1.472 349 H HN 0.657 nan 8.280 nan 0.000 0.571 350 A N 3.132 125.959 122.820 0.013 0.000 2.815 350 A HA -0.206 4.114 4.320 -0.000 0.000 0.292 350 A C 0.961 178.526 177.584 -0.032 0.000 1.457 350 A CA 0.465 52.495 52.037 -0.012 0.000 0.735 350 A CB -2.032 16.978 19.000 0.016 0.000 1.056 350 A HN 0.770 nan 8.150 nan 0.000 0.474 351 S N -0.653 115.017 115.700 -0.050 0.000 2.617 351 S HA 0.616 5.086 4.470 -0.000 0.000 0.259 351 S C 1.445 175.959 174.600 -0.143 0.000 1.301 351 S CA -0.135 58.014 58.200 -0.083 0.000 0.984 351 S CB 0.664 63.815 63.200 -0.082 0.000 0.954 351 S HN 0.794 nan 8.310 nan 0.000 0.572 352 L N 0.957 122.058 121.223 -0.204 0.000 1.955 352 L HA -0.158 4.182 4.340 -0.000 0.000 0.213 352 L C 3.279 180.031 176.870 -0.198 0.000 1.072 352 L CA 2.108 56.784 54.840 -0.273 0.000 0.755 352 L CB -1.568 40.314 42.059 -0.295 0.000 0.888 352 L HN 1.076 nan 8.230 nan 0.000 0.432 353 T N -2.938 111.476 114.554 -0.233 0.000 2.635 353 T HA -0.309 4.041 4.350 -0.000 0.000 0.267 353 T C 1.648 176.344 174.700 -0.007 0.000 1.040 353 T CA 1.710 63.651 62.100 -0.264 0.000 1.156 353 T CB -0.628 67.865 68.868 -0.625 0.000 0.863 353 T HN 0.330 nan 8.240 nan 0.000 0.430 354 E N 0.988 121.160 120.200 -0.047 0.000 2.147 354 E HA -0.234 4.116 4.350 -0.000 0.000 0.199 354 E C 2.610 179.209 176.600 -0.002 0.000 1.005 354 E CA 1.638 58.035 56.400 -0.005 0.000 0.810 354 E CB -0.167 29.510 29.700 -0.038 0.000 0.736 354 E HN 0.706 nan 8.360 nan 0.000 0.460 355 Q N -0.809 118.949 119.800 -0.072 0.000 2.049 355 Q HA -0.149 4.191 4.340 -0.000 0.000 0.198 355 Q C 1.911 177.867 176.000 -0.073 0.000 0.971 355 Q CA 1.269 56.996 55.803 -0.126 0.000 0.833 355 Q CB -0.137 28.436 28.738 -0.275 0.000 0.896 355 Q HN 0.443 nan 8.270 nan 0.000 0.434 356 Y N 1.148 121.484 120.300 0.059 0.000 2.145 356 Y HA -0.230 4.320 4.550 -0.000 0.000 0.286 356 Y C 2.450 178.421 175.900 0.118 0.000 1.145 356 Y CA 1.038 59.202 58.100 0.107 0.000 1.148 356 Y CB 0.046 38.622 38.460 0.193 0.000 0.981 356 Y HN 0.024 nan 8.280 nan 0.000 0.507 357 K N 0.174 120.769 120.400 0.324 0.000 1.988 357 K HA -0.320 4.000 4.320 -0.000 0.000 0.221 357 K C 2.374 179.047 176.600 0.122 0.000 1.053 357 K CA 1.542 57.952 56.287 0.204 0.000 0.959 357 K CB -0.658 31.954 32.500 0.187 0.000 0.728 357 K HN 0.307 nan 8.250 nan 0.000 0.447 358 A N 1.336 124.207 122.820 0.085 0.000 1.971 358 A HA -0.219 4.101 4.320 -0.000 0.000 0.222 358 A C 2.056 179.670 177.584 0.050 0.000 1.182 358 A CA 1.564 53.628 52.037 0.046 0.000 0.649 358 A CB -0.516 18.493 19.000 0.016 0.000 0.818 358 A HN 0.193 nan 8.150 nan 0.000 0.458 359 L N -1.301 119.966 121.223 0.075 0.000 2.034 359 L HA -0.073 4.267 4.340 -0.000 0.000 0.203 359 L C 2.715 179.639 176.870 0.090 0.000 1.074 359 L CA 1.581 56.470 54.840 0.081 0.000 0.748 359 L CB -1.276 40.848 42.059 0.108 0.000 0.905 359 L HN 0.368 nan 8.230 nan 0.000 0.439 360 M N -0.361 119.310 119.600 0.119 0.000 2.202 360 M HA -0.162 4.318 4.480 -0.000 0.000 0.262 360 M C 2.431 178.761 176.300 0.049 0.000 1.063 360 M CA 1.547 56.896 55.300 0.082 0.000 1.097 360 M CB -1.557 31.089 32.600 0.076 0.000 1.382 360 M HN 0.244 nan 8.290 nan 0.000 0.413 361 A N 0.877 123.727 122.820 0.049 0.000 1.884 361 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 361 A C 2.333 179.931 177.584 0.022 0.000 1.197 361 A CA 2.840 54.895 52.037 0.030 0.000 0.637 361 A CB -1.383 17.635 19.000 0.030 0.000 0.827 361 A HN 0.558 nan 8.150 nan 0.000 0.450 362 T N 0.197 114.766 114.554 0.026 0.000 2.685 362 T HA -0.170 4.180 4.350 -0.000 0.000 0.268 362 T C 1.409 176.117 174.700 0.013 0.000 1.034 362 T CA 1.520 63.631 62.100 0.018 0.000 1.149 362 T CB -0.351 68.531 68.868 0.022 0.000 0.860 362 T HN 0.556 nan 8.240 nan 0.000 0.449 363 E N 0.589 120.799 120.200 0.016 0.000 2.511 363 E HA 0.167 4.517 4.350 -0.000 0.000 0.196 363 E C 1.819 178.418 176.600 -0.001 0.000 1.066 363 E CA 0.606 57.009 56.400 0.005 0.000 0.871 363 E CB -0.117 29.587 29.700 0.007 0.000 0.863 363 E HN 0.714 nan 8.360 nan 0.000 0.520 364 G N 0.660 109.462 108.800 0.003 0.000 2.213 364 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.236 364 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.236 364 G C 0.483 175.381 174.900 -0.003 0.000 0.991 364 G CA 0.242 45.341 45.100 -0.002 0.000 0.629 364 G HN 0.177 nan 8.290 nan 0.000 0.517 365 V N 2.102 122.016 119.914 0.000 0.000 2.583 365 V HA 0.410 4.530 4.120 -0.000 0.000 0.287 365 V C 0.568 176.661 176.094 -0.002 0.000 1.051 365 V CA -0.578 61.720 62.300 -0.004 0.000 1.010 365 V CB 1.665 33.486 31.823 -0.003 0.000 0.988 365 V HN 0.443 nan 8.190 nan 0.000 0.478 366 N N 4.547 123.240 118.700 -0.011 0.000 2.419 366 N HA 0.462 5.202 4.740 -0.000 0.000 0.277 366 N C -1.089 174.401 175.510 -0.032 0.000 1.006 366 N CA -0.355 52.688 53.050 -0.012 0.000 0.923 366 N CB 1.726 40.206 38.487 -0.012 0.000 1.140 366 N HN 0.777 nan 8.380 nan 0.000 0.488 367 I N 2.029 122.576 120.570 -0.039 0.000 2.846 367 I HA 0.720 4.890 4.170 -0.000 0.000 0.307 367 I C -1.295 174.744 176.117 -0.129 0.000 1.053 367 I CA -0.671 60.562 61.300 -0.112 0.000 1.050 367 I CB 1.901 39.812 38.000 -0.149 0.000 1.239 367 I HN 0.597 nan 8.210 nan 0.000 0.439 368 A N 5.819 128.502 122.820 -0.227 0.000 2.465 368 A HA 0.659 4.979 4.320 -0.000 0.000 0.292 368 A C -1.705 175.754 177.584 -0.208 0.000 1.041 368 A CA -0.340 51.618 52.037 -0.131 0.000 0.718 368 A CB 0.654 19.632 19.000 -0.036 0.000 1.266 368 A HN 0.550 nan 8.150 nan 0.000 0.403 369 F N 1.442 121.413 119.950 0.036 0.000 2.399 369 F HA 0.593 5.120 4.527 0.000 0.000 0.334 369 F C 1.344 177.162 175.800 0.030 0.000 1.097 369 F CA 0.050 58.070 58.000 0.033 0.000 1.076 369 F CB 2.170 41.182 39.000 0.021 0.000 1.162 369 F HN 0.579 nan 8.300 nan 0.000 0.495 370 T N -1.299 113.376 114.554 0.202 0.000 2.907 370 T HA 0.241 4.591 4.350 -0.000 0.000 0.284 370 T C 1.059 175.832 174.700 0.121 0.000 1.004 370 T CA -0.506 61.670 62.100 0.127 0.000 1.063 370 T CB 1.360 70.279 68.868 0.086 0.000 0.992 370 T HN 0.652 nan 8.240 nan 0.000 0.483 371 T N 2.263 116.867 114.554 0.084 0.000 2.531 371 T HA -0.218 4.132 4.350 -0.000 0.000 0.261 371 T C 1.463 176.199 174.700 0.060 0.000 1.141 371 T CA 2.055 64.193 62.100 0.063 0.000 1.176 371 T CB -0.777 68.118 68.868 0.044 0.000 0.863 371 T HN 0.775 nan 8.240 nan 0.000 0.424 372 D N 1.254 121.686 120.400 0.054 0.000 2.239 372 D HA -0.111 4.529 4.640 -0.000 0.000 0.202 372 D C 2.300 178.637 176.300 0.062 0.000 0.993 372 D CA 1.247 55.276 54.000 0.049 0.000 0.874 372 D CB -0.266 40.559 40.800 0.042 0.000 0.922 372 D HN 0.487 nan 8.370 nan 0.000 0.464 373 A N 0.725 123.598 122.820 0.089 0.000 1.855 373 A HA -0.118 4.202 4.320 -0.000 0.000 0.215 373 A C 2.599 180.239 177.584 0.093 0.000 1.191 373 A CA 1.023 53.129 52.037 0.114 0.000 0.613 373 A CB -0.777 18.334 19.000 0.185 0.000 0.829 373 A HN 0.126 nan 8.150 nan 0.000 0.442 374 V N 0.220 120.183 119.914 0.082 0.000 2.295 374 V HA -0.289 3.831 4.120 -0.000 0.000 0.246 374 V C 2.550 178.662 176.094 0.030 0.000 1.049 374 V CA 2.483 64.795 62.300 0.020 0.000 1.024 374 V CB -0.676 31.142 31.823 -0.007 0.000 0.648 374 V HN 0.676 nan 8.190 nan 0.000 0.447 375 K N 0.052 120.476 120.400 0.039 0.000 2.074 375 K HA -0.298 4.022 4.320 -0.000 0.000 0.209 375 K C 2.166 178.790 176.600 0.040 0.000 1.048 375 K CA 2.042 58.351 56.287 0.037 0.000 0.926 375 K CB -0.133 32.384 32.500 0.028 0.000 0.713 375 K HN 0.287 nan 8.250 nan 0.000 0.444 376 K N 0.989 121.414 120.400 0.041 0.000 1.973 376 K HA -0.040 4.280 4.320 -0.000 0.000 0.210 376 K C 1.815 178.442 176.600 0.045 0.000 1.045 376 K CA 1.609 57.920 56.287 0.040 0.000 0.937 376 K CB -0.385 32.140 32.500 0.042 0.000 0.721 376 K HN 0.146 nan 8.250 nan 0.000 0.438 377 I N 0.738 121.329 120.570 0.035 0.000 2.113 377 I HA -0.402 3.768 4.170 -0.000 0.000 0.242 377 I C 2.313 178.456 176.117 0.042 0.000 1.057 377 I CA 1.689 62.999 61.300 0.017 0.000 1.314 377 I CB -0.612 37.374 38.000 -0.022 0.000 1.022 377 I HN 0.342 nan 8.210 nan 0.000 0.408 378 A N 0.273 123.134 122.820 0.068 0.000 1.835 378 A HA -0.282 4.038 4.320 -0.000 0.000 0.215 378 A C 2.185 179.924 177.584 0.259 0.000 1.199 378 A CA 2.047 54.191 52.037 0.178 0.000 0.615 378 A CB -0.882 18.246 19.000 0.212 0.000 0.838 378 A HN 0.413 nan 8.150 nan 0.000 0.444 379 E N -0.436 119.853 120.200 0.149 0.000 2.197 379 E HA -0.245 4.105 4.350 -0.000 0.000 0.205 379 E C 2.074 178.763 176.600 0.148 0.000 1.029 379 E CA 1.701 58.154 56.400 0.088 0.000 0.828 379 E CB -0.312 29.395 29.700 0.010 0.000 0.737 379 E HN 0.609 nan 8.360 nan 0.000 0.464 380 A N 0.566 123.467 122.820 0.135 0.000 1.841 380 A HA -0.061 4.259 4.320 -0.000 0.000 0.214 380 A C 2.375 180.068 177.584 0.182 0.000 1.195 380 A CA 1.840 53.952 52.037 0.125 0.000 0.611 380 A CB -1.136 17.907 19.000 0.071 0.000 0.835 380 A HN 0.363 nan 8.150 nan 0.000 0.443 381 A N -0.731 122.196 122.820 0.178 0.000 1.852 381 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 381 A C 2.136 179.966 177.584 0.410 0.000 1.215 381 A CA 1.928 54.067 52.037 0.171 0.000 0.641 381 A CB -1.221 17.736 19.000 -0.072 0.000 0.838 381 A HN 0.799 nan 8.150 nan 0.000 0.450 382 F N 0.399 120.648 119.950 0.498 0.000 2.045 382 F HA -0.367 4.160 4.527 -0.000 0.000 0.297 382 F C 2.464 178.357 175.800 0.155 0.000 1.114 382 F CA 2.613 60.812 58.000 0.332 0.000 1.207 382 F CB -0.153 38.917 39.000 0.118 0.000 0.964 382 F HN 0.280 nan 8.300 nan 0.000 0.486 383 R N 0.734 121.562 120.500 0.547 0.000 2.168 383 R HA -0.269 4.071 4.340 -0.000 0.000 0.242 383 R C 2.236 178.684 176.300 0.247 0.000 1.123 383 R CA 2.543 58.845 56.100 0.336 0.000 0.928 383 R CB -1.529 28.876 30.300 0.176 0.000 0.873 383 R HN 0.446 nan 8.270 nan 0.000 0.434 384 V N 0.696 120.719 119.914 0.182 0.000 2.261 384 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 384 V C 1.635 177.785 176.094 0.092 0.000 1.047 384 V CA 2.502 64.871 62.300 0.116 0.000 1.015 384 V CB -0.726 31.149 31.823 0.088 0.000 0.642 384 V HN 0.507 nan 8.190 nan 0.000 0.446 385 N N 0.544 119.299 118.700 0.090 0.000 2.049 385 N HA -0.283 4.457 4.740 -0.000 0.000 0.198 385 N C 1.858 177.358 175.510 -0.016 0.000 1.030 385 N CA 2.402 55.464 53.050 0.020 0.000 0.870 385 N CB -0.536 37.941 38.487 -0.018 0.000 1.045 385 N HN 0.830 nan 8.380 nan 0.000 0.434 386 E N 0.322 120.517 120.200 -0.008 0.000 2.051 386 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 386 E C 1.078 177.710 176.600 0.054 0.000 0.991 386 E CA 1.101 57.516 56.400 0.025 0.000 0.799 386 E CB 0.148 29.951 29.700 0.172 0.000 0.748 386 E HN 0.146 nan 8.360 nan 0.000 0.449 387 K N 0.158 120.604 120.400 0.076 0.000 2.365 387 K HA -0.006 4.314 4.320 -0.000 0.000 0.199 387 K C 1.469 178.096 176.600 0.044 0.000 1.045 387 K CA 1.296 57.620 56.287 0.062 0.000 0.962 387 K CB 0.322 32.863 32.500 0.069 0.000 0.759 387 K HN 0.430 nan 8.250 nan 0.000 0.469 388 T N -2.459 112.117 114.554 0.037 0.000 2.352 388 T HA 0.177 4.527 4.350 -0.000 0.000 0.186 388 T C -0.578 174.132 174.700 0.017 0.000 0.706 388 T CA -0.648 61.469 62.100 0.028 0.000 1.355 388 T CB 0.499 69.386 68.868 0.032 0.000 2.156 388 T HN -0.166 nan 8.240 nan 0.000 0.441 389 E N 2.731 122.940 120.200 0.016 0.000 1.865 389 E HA 0.218 4.568 4.350 -0.000 0.000 0.269 389 E C -0.122 176.482 176.600 0.006 0.000 1.177 389 E CA -0.296 56.109 56.400 0.008 0.000 0.932 389 E CB -0.548 29.157 29.700 0.008 0.000 1.066 389 E HN 0.474 nan 8.360 nan 0.000 0.405 390 N N 5.200 123.898 118.700 -0.004 0.000 2.396 390 N HA -0.095 4.645 4.740 -0.000 0.000 0.287 390 N C 0.331 175.843 175.510 0.004 0.000 1.316 390 N CA 0.214 53.257 53.050 -0.012 0.000 0.972 390 N CB 0.132 38.591 38.487 -0.047 0.000 1.341 390 N HN 0.643 nan 8.380 nan 0.000 0.487 391 I N 0.973 121.555 120.570 0.020 0.000 3.864 391 I HA 0.334 4.504 4.170 -0.000 0.000 0.326 391 I C 1.203 177.344 176.117 0.041 0.000 1.444 391 I CA -0.486 60.826 61.300 0.021 0.000 1.195 391 I CB -0.366 37.641 38.000 0.012 0.000 1.124 391 I HN 0.446 nan 8.210 nan 0.000 0.407 392 G N 2.266 111.107 108.800 0.068 0.000 2.574 392 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.286 392 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.286 392 G C 0.859 175.882 174.900 0.206 0.000 1.212 392 G CA 0.661 45.840 45.100 0.132 0.000 0.979 392 G HN 0.684 nan 8.290 nan 0.000 0.557 393 A N -0.881 122.038 122.820 0.166 0.000 2.119 393 A HA 0.170 4.490 4.320 -0.000 0.000 0.217 393 A C 2.378 179.952 177.584 -0.017 0.000 1.153 393 A CA 1.984 54.055 52.037 0.057 0.000 0.692 393 A CB -0.301 18.768 19.000 0.115 0.000 0.799 393 A HN 0.516 nan 8.150 nan 0.000 0.458 394 R N -0.104 120.393 120.500 -0.004 0.000 2.127 394 R HA -0.124 4.216 4.340 -0.000 0.000 0.238 394 R C 1.991 178.296 176.300 0.009 0.000 1.134 394 R CA 1.425 57.507 56.100 -0.031 0.000 0.975 394 R CB -0.633 29.629 30.300 -0.063 0.000 0.865 394 R HN 0.483 nan 8.270 nan 0.000 0.447 395 R N 1.040 121.521 120.500 -0.031 0.000 2.261 395 R HA -0.070 4.270 4.340 -0.000 0.000 0.236 395 R C 1.956 178.187 176.300 -0.114 0.000 1.141 395 R CA 1.054 57.125 56.100 -0.049 0.000 1.001 395 R CB -0.516 29.775 30.300 -0.015 0.000 0.866 395 R HN 0.256 nan 8.270 nan 0.000 0.468 396 L N -1.749 119.362 121.223 -0.187 0.000 2.102 396 L HA -0.078 4.262 4.340 -0.000 0.000 0.202 396 L C 2.179 179.007 176.870 -0.072 0.000 1.076 396 L CA 1.033 55.745 54.840 -0.213 0.000 0.761 396 L CB -0.643 41.219 42.059 -0.329 0.000 0.921 396 L HN 0.349 nan 8.230 nan 0.000 0.444 397 H N -0.742 118.271 119.070 -0.094 0.000 2.422 397 H HA -0.152 4.404 4.556 -0.000 0.000 0.298 397 H C 2.211 177.538 175.328 -0.001 0.000 1.098 397 H CA 1.703 57.731 56.048 -0.033 0.000 1.315 397 H CB 0.010 29.749 29.762 -0.038 0.000 1.382 397 H HN 0.319 nan 8.280 nan 0.000 0.523 398 T N 0.399 115.015 114.554 0.103 0.000 2.639 398 T HA -0.091 4.259 4.350 -0.000 0.000 0.261 398 T C 2.410 177.127 174.700 0.030 0.000 1.053 398 T CA 1.113 63.246 62.100 0.055 0.000 1.158 398 T CB -0.355 68.532 68.868 0.031 0.000 0.863 398 T HN 0.051 nan 8.240 nan 0.000 0.413 399 V N 1.996 121.912 119.914 0.002 0.000 2.332 399 V HA -0.203 3.917 4.120 -0.000 0.000 0.248 399 V C 2.624 178.706 176.094 -0.020 0.000 1.055 399 V CA 1.415 63.707 62.300 -0.012 0.000 1.038 399 V CB -0.550 31.257 31.823 -0.026 0.000 0.651 399 V HN 0.428 nan 8.190 nan 0.000 0.450 400 M N -0.484 119.111 119.600 -0.007 0.000 2.084 400 M HA -0.197 4.283 4.480 -0.000 0.000 0.259 400 M C 2.293 178.586 176.300 -0.012 0.000 1.072 400 M CA 2.016 57.324 55.300 0.013 0.000 1.107 400 M CB -1.381 31.319 32.600 0.165 0.000 1.299 400 M HN 0.348 nan 8.290 nan 0.000 0.413 401 E N 0.106 120.361 120.200 0.091 0.000 2.171 401 E HA -0.225 4.125 4.350 -0.000 0.000 0.197 401 E C 2.024 178.617 176.600 -0.012 0.000 0.997 401 E CA 1.585 58.029 56.400 0.074 0.000 0.810 401 E CB -0.232 29.540 29.700 0.120 0.000 0.738 401 E HN 0.356 nan 8.360 nan 0.000 0.467 402 R N -0.324 120.166 120.500 -0.017 0.000 2.092 402 R HA -0.048 4.292 4.340 -0.000 0.000 0.231 402 R C 2.501 178.760 176.300 -0.070 0.000 1.119 402 R CA 1.309 57.390 56.100 -0.031 0.000 0.970 402 R CB -0.284 30.005 30.300 -0.018 0.000 0.864 402 R HN 0.395 nan 8.270 nan 0.000 0.440 403 L N -0.260 120.899 121.223 -0.107 0.000 2.034 403 L HA -0.028 4.312 4.340 -0.000 0.000 0.203 403 L C 1.426 178.156 176.870 -0.234 0.000 1.074 403 L CA 1.083 55.818 54.840 -0.175 0.000 0.748 403 L CB -0.116 41.836 42.059 -0.180 0.000 0.905 403 L HN 0.197 nan 8.230 nan 0.000 0.439 404 M N 0.710 120.134 119.600 -0.293 0.000 2.776 404 M HA -0.105 4.375 4.480 -0.000 0.000 0.233 404 M C 1.149 177.343 176.300 -0.177 0.000 1.078 404 M CA 0.529 55.621 55.300 -0.346 0.000 1.058 404 M CB -1.730 30.405 32.600 -0.775 0.000 1.611 404 M HN 0.436 nan 8.290 nan 0.000 0.541 405 D N 1.845 122.177 120.400 -0.112 0.000 2.240 405 D HA -0.215 4.425 4.640 -0.000 0.000 0.204 405 D C 1.464 177.767 176.300 0.005 0.000 1.018 405 D CA 1.836 55.809 54.000 -0.045 0.000 0.887 405 D CB 0.295 41.069 40.800 -0.043 0.000 1.087 405 D HN 0.164 nan 8.370 nan 0.000 0.464 406 K N 0.649 121.064 120.400 0.025 0.000 2.001 406 K HA -0.164 4.156 4.320 -0.000 0.000 0.223 406 K C 2.283 178.957 176.600 0.124 0.000 1.055 406 K CA 1.401 57.740 56.287 0.088 0.000 0.965 406 K CB -0.903 31.659 32.500 0.102 0.000 0.730 406 K HN 0.374 nan 8.250 nan 0.000 0.449 407 I N 0.450 121.075 120.570 0.091 0.000 2.113 407 I HA -0.400 3.770 4.170 -0.000 0.000 0.242 407 I C 2.400 178.569 176.117 0.086 0.000 1.057 407 I CA 1.657 63.004 61.300 0.077 0.000 1.314 407 I CB -0.621 37.401 38.000 0.037 0.000 1.022 407 I HN 0.206 nan 8.210 nan 0.000 0.408 408 S N -0.039 115.707 115.700 0.077 0.000 2.420 408 S HA -0.218 4.252 4.470 -0.000 0.000 0.237 408 S C 1.752 176.471 174.600 0.198 0.000 1.023 408 S CA 1.486 59.755 58.200 0.115 0.000 0.991 408 S CB -0.318 62.944 63.200 0.102 0.000 0.792 408 S HN 0.413 nan 8.310 nan 0.000 0.488 409 F N 1.718 121.677 119.950 0.015 0.000 2.104 409 F HA 0.122 4.649 4.527 -0.000 0.000 0.288 409 F C 2.525 178.333 175.800 0.014 0.000 1.107 409 F CA 1.550 59.560 58.000 0.016 0.000 1.208 409 F CB -0.920 38.087 39.000 0.013 0.000 1.033 409 F HN 0.103 nan 8.300 nan 0.000 0.478 410 S N 0.903 116.656 115.700 0.088 0.000 2.419 410 S HA -0.108 4.362 4.470 -0.000 0.000 0.233 410 S C 2.250 176.814 174.600 -0.059 0.000 1.016 410 S CA 0.770 58.932 58.200 -0.063 0.000 0.974 410 S CB -0.941 62.285 63.200 0.043 0.000 0.786 410 S HN 0.502 nan 8.310 nan 0.000 0.492 411 A N 1.367 124.185 122.820 -0.003 0.000 2.104 411 A HA -0.207 4.113 4.320 -0.000 0.000 0.223 411 A C 2.253 179.819 177.584 -0.030 0.000 1.164 411 A CA 1.931 53.967 52.037 -0.003 0.000 0.659 411 A CB -0.952 18.066 19.000 0.029 0.000 0.808 411 A HN 0.468 nan 8.150 nan 0.000 0.465 412 S N 0.269 115.928 115.700 -0.069 0.000 2.345 412 S HA -0.155 4.315 4.470 -0.000 0.000 0.220 412 S C 1.389 175.944 174.600 -0.074 0.000 1.031 412 S CA 1.533 59.687 58.200 -0.076 0.000 0.996 412 S CB -0.357 62.771 63.200 -0.119 0.000 0.882 412 S HN 0.827 nan 8.310 nan 0.000 0.445 413 D N -0.023 120.318 120.400 -0.098 0.000 2.388 413 D HA 0.103 4.743 4.640 -0.000 0.000 0.221 413 D C 0.807 177.073 176.300 -0.057 0.000 1.133 413 D CA -0.054 53.900 54.000 -0.077 0.000 0.831 413 D CB -0.277 40.467 40.800 -0.094 0.000 0.962 413 D HN 0.437 nan 8.370 nan 0.000 0.502 414 M N 0.162 119.733 119.600 -0.049 0.000 2.560 414 M HA 0.133 4.613 4.480 -0.000 0.000 0.297 414 M C 0.093 176.376 176.300 -0.028 0.000 1.201 414 M CA -0.482 54.796 55.300 -0.035 0.000 0.973 414 M CB 0.006 32.589 32.600 -0.029 0.000 1.401 414 M HN -0.130 nan 8.290 nan 0.000 0.497 415 N N 1.001 119.684 118.700 -0.028 0.000 2.236 415 N HA -0.089 4.651 4.740 -0.000 0.000 0.238 415 N C 1.174 176.672 175.510 -0.020 0.000 1.244 415 N CA 2.466 55.503 53.050 -0.022 0.000 0.848 415 N CB 0.558 39.032 38.487 -0.021 0.000 1.094 415 N HN 0.646 nan 8.380 nan 0.000 0.448 416 G N 1.765 110.555 108.800 -0.017 0.000 2.855 416 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.231 416 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.231 416 G C 0.260 175.148 174.900 -0.019 0.000 1.242 416 G CA 0.870 45.960 45.100 -0.017 0.000 0.789 416 G HN 0.771 nan 8.290 nan 0.000 0.517 417 Q N 1.037 120.823 119.800 -0.023 0.000 2.593 417 Q HA 0.354 4.694 4.340 -0.000 0.000 0.285 417 Q C 0.490 176.472 176.000 -0.030 0.000 1.185 417 Q CA 1.424 57.210 55.803 -0.029 0.000 1.012 417 Q CB -0.002 28.717 28.738 -0.033 0.000 1.322 417 Q HN 0.870 nan 8.270 nan 0.000 0.500 418 T N -2.912 111.619 114.554 -0.038 0.000 2.937 418 T HA 0.524 4.874 4.350 -0.000 0.000 0.297 418 T C -0.605 174.060 174.700 -0.057 0.000 0.991 418 T CA -0.948 61.128 62.100 -0.041 0.000 0.990 418 T CB 1.012 69.858 68.868 -0.036 0.000 0.991 418 T HN 0.273 nan 8.240 nan 0.000 0.440 419 V N 3.707 123.583 119.914 -0.064 0.000 2.407 419 V HA 0.450 4.570 4.120 -0.000 0.000 0.278 419 V C 0.600 176.642 176.094 -0.085 0.000 1.037 419 V CA -0.861 61.393 62.300 -0.076 0.000 0.900 419 V CB 1.123 32.922 31.823 -0.040 0.000 0.983 419 V HN 1.024 nan 8.190 nan 0.000 0.459 420 N N 5.024 123.673 118.700 -0.086 0.000 3.091 420 N HA 0.309 5.049 4.740 -0.000 0.000 0.255 420 N C -0.252 175.267 175.510 0.015 0.000 1.204 420 N CA -0.427 52.589 53.050 -0.056 0.000 0.990 420 N CB 0.505 38.961 38.487 -0.052 0.000 1.260 420 N HN 0.680 nan 8.380 nan 0.000 0.502 421 I N 3.236 123.833 120.570 0.044 0.000 2.573 421 I HA -0.085 4.085 4.170 -0.000 0.000 0.295 421 I C 0.302 176.502 176.117 0.139 0.000 1.141 421 I CA 0.021 61.440 61.300 0.199 0.000 1.364 421 I CB -0.572 37.330 38.000 -0.163 0.000 1.447 421 I HN 0.439 nan 8.210 nan 0.000 0.571 422 D N 5.095 125.604 120.400 0.181 0.000 2.588 422 D HA 0.433 5.073 4.640 -0.000 0.000 0.268 422 D C 1.015 177.393 176.300 0.131 0.000 1.176 422 D CA -0.711 53.362 54.000 0.123 0.000 1.080 422 D CB 0.768 41.614 40.800 0.078 0.000 1.186 422 D HN 0.266 nan 8.370 nan 0.000 0.619 423 A N -0.364 122.512 122.820 0.093 0.000 1.972 423 A HA 0.090 4.410 4.320 -0.000 0.000 0.219 423 A C 2.084 179.718 177.584 0.084 0.000 1.169 423 A CA 2.313 54.396 52.037 0.077 0.000 0.635 423 A CB -1.304 17.729 19.000 0.055 0.000 0.810 423 A HN 0.631 nan 8.150 nan 0.000 0.446 424 A N -1.258 121.616 122.820 0.089 0.000 1.858 424 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 424 A C 2.166 179.842 177.584 0.153 0.000 1.190 424 A CA 1.488 53.577 52.037 0.088 0.000 0.617 424 A CB -1.033 18.002 19.000 0.058 0.000 0.827 424 A HN 0.687 nan 8.150 nan 0.000 0.443 425 Y N 0.512 120.811 120.300 -0.000 0.000 2.053 425 Y HA -0.292 4.258 4.550 -0.000 0.000 0.277 425 Y C 2.490 178.393 175.900 0.005 0.000 1.159 425 Y CA 1.714 59.810 58.100 -0.007 0.000 1.125 425 Y CB -0.144 38.302 38.460 -0.023 0.000 0.969 425 Y HN 0.162 nan 8.280 nan 0.000 0.492 426 V N 0.543 120.494 119.914 0.062 0.000 2.233 426 V HA -0.392 3.728 4.120 -0.000 0.000 0.247 426 V C 2.684 178.782 176.094 0.007 0.000 1.050 426 V CA 1.920 64.193 62.300 -0.046 0.000 1.010 426 V CB -1.645 30.176 31.823 -0.003 0.000 0.637 426 V HN 0.592 nan 8.190 nan 0.000 0.444 427 A N -0.187 122.659 122.820 0.043 0.000 2.042 427 A HA -0.349 3.971 4.320 -0.000 0.000 0.222 427 A C 2.120 179.730 177.584 0.045 0.000 1.167 427 A CA 2.316 54.377 52.037 0.041 0.000 0.649 427 A CB -0.645 18.382 19.000 0.045 0.000 0.809 427 A HN 0.753 nan 8.150 nan 0.000 0.457 428 D N -0.495 119.947 120.400 0.071 0.000 2.178 428 D HA 0.015 4.655 4.640 -0.000 0.000 0.217 428 D C 2.136 178.468 176.300 0.053 0.000 0.992 428 D CA 1.215 55.261 54.000 0.077 0.000 0.895 428 D CB -0.341 40.535 40.800 0.128 0.000 1.031 428 D HN 0.279 nan 8.370 nan 0.000 0.453 429 A N 0.941 123.791 122.820 0.050 0.000 2.117 429 A HA -0.186 4.134 4.320 -0.000 0.000 0.224 429 A C 2.554 180.125 177.584 -0.022 0.000 1.167 429 A CA 1.443 53.475 52.037 -0.009 0.000 0.664 429 A CB -0.742 18.175 19.000 -0.137 0.000 0.811 429 A HN 0.455 nan 8.150 nan 0.000 0.470 430 L N -1.889 119.326 121.223 -0.013 0.000 2.145 430 L HA 0.204 4.544 4.340 -0.000 0.000 0.201 430 L C 1.618 178.492 176.870 0.007 0.000 1.075 430 L CA 0.579 55.415 54.840 -0.006 0.000 0.773 430 L CB -0.977 41.081 42.059 -0.001 0.000 0.936 430 L HN 0.597 nan 8.230 nan 0.000 0.451 431 G N 2.142 110.951 108.800 0.015 0.000 2.392 431 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.290 431 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.290 431 G C -0.098 174.813 174.900 0.017 0.000 1.032 431 G CA 0.280 45.391 45.100 0.018 0.000 1.269 431 G HN 0.560 nan 8.290 nan 0.000 0.511 432 E N -2.818 117.394 120.200 0.020 0.000 7.578 432 E HA -0.054 4.296 4.350 -0.000 0.000 0.461 432 E C -0.039 176.574 176.600 0.022 0.000 0.548 432 E CA 1.034 57.447 56.400 0.021 0.000 0.987 432 E CB -0.163 29.548 29.700 0.019 0.000 0.952 432 E HN 1.590 nan 8.360 nan 0.000 0.366 433 V N 2.747 122.677 119.914 0.026 0.000 4.455 433 V HA 0.150 4.270 4.120 -0.000 0.000 0.244 433 V C -0.913 175.201 176.094 0.033 0.000 0.982 433 V CA -0.450 61.866 62.300 0.028 0.000 1.275 433 V CB 0.931 32.770 31.823 0.028 0.000 0.704 433 V HN 0.519 nan 8.190 nan 0.000 0.476 434 V N 4.239 124.171 119.914 0.031 0.000 2.837 434 V HA 0.683 4.803 4.120 -0.000 0.000 0.310 434 V C 0.494 176.608 176.094 0.033 0.000 1.059 434 V CA -0.598 61.723 62.300 0.034 0.000 1.004 434 V CB 1.784 33.625 31.823 0.030 0.000 1.045 434 V HN 0.884 nan 8.190 nan 0.000 0.465 435 E N 1.944 122.166 120.200 0.037 0.000 2.392 435 E HA 0.388 4.738 4.350 -0.000 0.000 0.259 435 E C 0.189 176.809 176.600 0.033 0.000 1.108 435 E CA 0.381 56.804 56.400 0.037 0.000 0.916 435 E CB 0.911 30.636 29.700 0.041 0.000 0.989 435 E HN 0.979 nan 8.360 nan 0.000 0.432 436 N N 0.972 119.692 118.700 0.034 0.000 2.034 436 N HA -0.124 4.616 4.740 -0.000 0.000 0.286 436 N C 1.150 176.678 175.510 0.031 0.000 1.316 436 N CA 0.529 53.597 53.050 0.029 0.000 0.854 436 N CB -0.707 37.792 38.487 0.020 0.000 1.582 436 N HN 0.574 nan 8.380 nan 0.000 0.719 437 E N 0.941 121.164 120.200 0.039 0.000 2.017 437 E HA -0.160 4.190 4.350 -0.000 0.000 0.220 437 E C 1.398 178.036 176.600 0.063 0.000 1.032 437 E CA 2.278 58.706 56.400 0.046 0.000 0.888 437 E CB -0.750 28.989 29.700 0.066 0.000 0.801 437 E HN 0.787 nan 8.360 nan 0.000 0.503 438 D N -0.741 119.734 120.400 0.124 0.000 2.075 438 D HA 0.261 4.901 4.640 -0.000 0.000 0.230 438 D C 1.075 177.461 176.300 0.143 0.000 1.393 438 D CA 1.805 55.934 54.000 0.215 0.000 0.911 438 D CB -0.948 39.964 40.800 0.186 0.000 1.430 438 D HN 1.191 nan 8.370 nan 0.000 0.543 439 L N -3.247 118.104 121.223 0.213 0.000 3.333 439 L HA 0.150 4.490 4.340 -0.000 0.000 0.334 439 L C 2.154 179.038 176.870 0.024 0.000 1.110 439 L CA 1.817 56.731 54.840 0.122 0.000 1.246 439 L CB -2.283 39.817 42.059 0.068 0.000 1.205 439 L HN 2.730 nan 8.230 nan 0.000 0.505 440 S N -1.858 113.841 115.700 -0.003 0.000 4.155 440 S HA -0.377 4.093 4.470 -0.000 0.000 0.542 440 S C 1.332 175.851 174.600 -0.135 0.000 1.863 440 S CA 2.083 60.248 58.200 -0.059 0.000 4.239 440 S CB -1.044 62.109 63.200 -0.078 0.000 0.331 440 S HN 2.226 nan 8.310 nan 0.000 0.461 441 R N 1.089 121.416 120.500 -0.288 0.000 2.257 441 R HA -0.161 4.179 4.340 -0.000 0.000 0.265 441 R C 1.651 177.635 176.300 -0.527 0.000 1.191 441 R CA 2.219 58.022 56.100 -0.496 0.000 1.010 441 R CB -0.986 28.836 30.300 -0.796 0.000 0.883 441 R HN 0.652 nan 8.270 nan 0.000 0.473 442 F N -1.004 118.948 119.950 0.003 0.000 2.706 442 F HA 0.364 4.891 4.527 -0.000 0.000 0.308 442 F C 0.935 176.737 175.800 0.003 0.000 1.095 442 F CA -0.620 57.382 58.000 0.003 0.000 1.244 442 F CB 0.351 39.353 39.000 0.003 0.000 1.063 442 F HN -0.212 nan 8.300 nan 0.000 0.582 443 I N 0.906 121.557 120.570 0.136 0.000 2.562 443 I HA 0.393 4.563 4.170 -0.000 0.000 0.301 443 I C -0.457 175.688 176.117 0.048 0.000 1.003 443 I CA -1.027 60.328 61.300 0.091 0.000 1.127 443 I CB 2.471 40.516 38.000 0.074 0.000 1.304 443 I HN -0.089 nan 8.210 nan 0.000 0.446 444 L N 0.000 121.248 121.223 0.041 0.000 2.949 444 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 444 L CA 0.000 54.855 54.840 0.026 0.000 0.813 444 L CB 0.000 42.075 42.059 0.026 0.000 0.961 444 L HN 0.000 nan 8.230 nan 0.000 0.502