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 1hzp_1_B DATA FIRST_RESID -10 DATA SEQUENCE MTEIATTSGA XRSVGLLSVG AYRPERVVTN DEICQHIDSS DEWIYTRTGI DATA SEQUENCE KTRRFAADDE SAASMATEAC RRALSNAGLS AADIDGVIVT TNTHFLQTPP DATA SEQUENCE AAPMVAASLG AKGILGFDLS AGCAGFGYAL GAAADMIRGG GAATMLVVGT DATA SEQUENCE EKLSPTIDMY DRGNCFIFAD GAAAVVVGET PFQGIGPTVA GSDGEQADAI DATA SEQUENCE RQDIDWITFA QNRPFVRLEG PAVFRWAAFK MGDVGRRAMD AAGVRPDQID DATA SEQUENCE VFVPHQANSR INELLVKNLQ LRPAVVANDI EHTGNTSAAS IPLAMAELLT DATA SEQUENCE TGAAKPGDLA LLIGYGAGLS YAAQVVRK 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 -10 M HA 0.000 nan 4.480 nan 0.000 0.227 -10 M C 0.000 176.300 176.300 -0.001 0.000 1.140 -10 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 -10 M CB 0.000 32.600 32.600 -0.001 0.000 1.302 -9 T N 1.506 116.060 114.554 -0.001 0.000 2.871 -9 T HA 0.313 4.663 4.350 -0.000 0.000 0.296 -9 T C 0.065 174.765 174.700 -0.001 0.000 0.998 -9 T CA 0.840 62.939 62.100 -0.001 0.000 1.162 -9 T CB 0.015 68.882 68.868 -0.001 0.000 0.947 -9 T HN 0.537 nan 8.240 nan 0.000 0.536 -8 E N 3.366 123.565 120.200 -0.001 0.000 2.210 -8 E HA 0.517 4.867 4.350 -0.000 0.000 0.266 -8 E C -0.687 175.913 176.600 -0.001 0.000 0.883 -8 E CA -0.719 55.680 56.400 -0.001 0.000 0.761 -8 E CB 0.868 30.567 29.700 -0.000 0.000 1.156 -8 E HN 0.576 nan 8.360 nan 0.000 0.412 -7 I N 3.619 124.188 120.570 -0.001 0.000 2.683 -7 I HA 0.112 4.281 4.170 -0.000 0.000 0.286 -7 I C 0.719 176.836 176.117 -0.000 0.000 1.175 -7 I CA 0.039 61.338 61.300 -0.001 0.000 1.429 -7 I CB 0.667 38.666 38.000 -0.002 0.000 1.371 -7 I HN 0.684 nan 8.210 nan 0.000 0.569 -6 A N 5.604 128.424 122.820 0.000 0.000 2.406 -6 A HA 0.422 4.742 4.320 -0.000 0.000 0.243 -6 A C 0.133 177.718 177.584 0.001 0.000 1.082 -6 A CA 0.014 52.051 52.037 0.001 0.000 0.786 -6 A CB 0.184 19.185 19.000 0.001 0.000 1.029 -6 A HN 0.708 nan 8.150 nan 0.000 0.495 -5 T N 0.993 115.548 114.554 0.002 0.000 2.824 -5 T HA 0.567 4.917 4.350 -0.000 0.000 0.282 -5 T C -0.020 174.681 174.700 0.003 0.000 0.993 -5 T CA -0.206 61.895 62.100 0.002 0.000 0.967 -5 T CB 1.443 70.312 68.868 0.002 0.000 0.960 -5 T HN 0.828 nan 8.240 nan 0.000 0.441 -4 T N 1.341 115.897 114.554 0.004 0.000 2.927 -4 T HA 0.840 5.190 4.350 -0.000 0.000 0.286 -4 T C -0.927 173.776 174.700 0.005 0.000 1.040 -4 T CA -0.446 61.656 62.100 0.004 0.000 1.010 -4 T CB 1.056 69.927 68.868 0.005 0.000 1.177 -4 T HN 0.859 nan 8.240 nan 0.000 0.546 -3 S N 0.001 115.704 115.700 0.005 0.000 2.567 -3 S HA 0.761 5.231 4.470 -0.000 0.000 0.270 -3 S C -0.259 174.344 174.600 0.006 0.000 1.152 -3 S CA -0.410 57.794 58.200 0.006 0.000 0.835 -3 S CB 1.178 64.381 63.200 0.005 0.000 1.115 -3 S HN 1.132 nan 8.310 nan 0.000 0.459 -2 G N 0.423 109.227 108.800 0.006 0.000 3.217 -2 G HA2 0.832 4.792 3.960 -0.000 0.000 0.213 -2 G HA3 0.832 4.792 3.960 -0.000 0.000 0.213 -2 G C 0.266 175.169 174.900 0.005 0.000 1.294 -2 G CA -0.481 44.622 45.100 0.006 0.000 0.987 -2 G HN 1.380 nan 8.290 nan 0.000 0.584 2 S N 1.385 117.088 115.700 0.006 0.000 2.410 2 S HA 0.657 5.127 4.470 -0.000 0.000 0.304 2 S C -0.417 174.187 174.600 0.007 0.000 1.095 2 S CA -0.270 57.934 58.200 0.007 0.000 1.089 2 S CB 1.252 64.456 63.200 0.007 0.000 0.968 2 S HN 0.413 nan 8.310 nan 0.000 0.480 3 V N 2.596 122.514 119.914 0.007 0.000 2.769 3 V HA 0.968 5.088 4.120 -0.000 0.000 0.312 3 V C 0.586 176.685 176.094 0.009 0.000 1.061 3 V CA -0.513 61.791 62.300 0.007 0.000 0.931 3 V CB 2.000 33.825 31.823 0.004 0.000 1.010 3 V HN 0.901 nan 8.190 nan 0.000 0.433 4 G N 1.922 110.729 108.800 0.011 0.000 2.645 4 G HA2 0.622 4.581 3.960 -0.000 0.000 0.292 4 G HA3 0.622 4.581 3.960 -0.000 0.000 0.292 4 G C -1.740 173.172 174.900 0.021 0.000 1.415 4 G CA -0.909 44.201 45.100 0.017 0.000 0.785 4 G HN 0.592 nan 8.290 nan 0.000 0.483 5 L N 1.808 123.050 121.223 0.031 0.000 2.268 5 L HA 0.300 4.640 4.340 -0.000 0.000 0.289 5 L C 1.305 178.196 176.870 0.034 0.000 1.064 5 L CA -0.504 54.361 54.840 0.042 0.000 0.824 5 L CB 1.049 43.145 42.059 0.062 0.000 1.202 5 L HN 0.416 nan 8.230 nan 0.000 0.433 6 L N 1.840 123.080 121.223 0.028 0.000 2.156 6 L HA -0.005 4.335 4.340 -0.000 0.000 0.208 6 L C 0.973 177.858 176.870 0.025 0.000 1.095 6 L CA 0.668 55.522 54.840 0.023 0.000 0.770 6 L CB -0.239 41.831 42.059 0.017 0.000 0.914 6 L HN 0.830 nan 8.230 nan 0.000 0.439 7 S N -2.404 113.314 115.700 0.031 0.000 2.636 7 S HA 0.535 5.005 4.470 -0.000 0.000 0.266 7 S C -1.196 173.428 174.600 0.039 0.000 1.147 7 S CA -0.834 57.384 58.200 0.030 0.000 0.815 7 S CB 2.320 65.534 63.200 0.023 0.000 1.119 7 S HN -0.189 nan 8.310 nan 0.000 0.470 8 V N 0.043 119.976 119.914 0.031 0.000 2.808 8 V HA 0.863 4.983 4.120 -0.000 0.000 0.308 8 V C -0.188 175.920 176.094 0.022 0.000 1.099 8 V CA 0.482 62.800 62.300 0.030 0.000 0.920 8 V CB 1.641 33.475 31.823 0.018 0.000 1.014 8 V HN 1.690 nan 8.190 nan 0.000 0.425 9 G N 4.233 113.049 108.800 0.026 0.000 2.643 9 G HA2 0.837 4.797 3.960 -0.000 0.000 0.305 9 G HA3 0.837 4.797 3.960 -0.000 0.000 0.305 9 G C -0.954 173.967 174.900 0.035 0.000 1.387 9 G CA -0.068 45.050 45.100 0.030 0.000 0.982 9 G HN 1.376 nan 8.290 nan 0.000 0.501 10 A N 1.615 124.458 122.820 0.039 0.000 2.365 10 A HA 0.768 5.088 4.320 -0.000 0.000 0.318 10 A C -1.791 175.849 177.584 0.093 0.000 1.091 10 A CA -0.734 51.330 52.037 0.045 0.000 0.763 10 A CB 1.688 20.686 19.000 -0.003 0.000 1.248 10 A HN 1.100 nan 8.150 nan 0.000 0.442 11 Y N 1.799 122.097 120.300 -0.004 0.000 2.350 11 Y HA 0.677 5.227 4.550 -0.000 0.000 0.338 11 Y C -0.235 175.672 175.900 0.012 0.000 0.961 11 Y CA -0.596 57.507 58.100 0.005 0.000 1.100 11 Y CB 1.399 39.864 38.460 0.009 0.000 1.179 11 Y HN 0.699 nan 8.280 nan 0.000 0.454 12 R N 6.859 126.879 120.500 -0.799 0.000 2.480 12 R HA 0.419 4.759 4.340 -0.000 0.000 0.306 12 R C -2.805 173.029 176.300 -0.777 0.000 0.958 12 R CA -2.042 53.718 56.100 -0.566 0.000 0.861 12 R CB 1.474 31.615 30.300 -0.264 0.000 1.171 12 R HN 0.509 nan 8.270 nan 0.000 0.445 13 P HA -0.036 nan 4.420 nan 0.000 0.264 13 P C 0.821 178.063 177.300 -0.098 0.000 1.183 13 P CA 0.470 63.479 63.100 -0.152 0.000 0.763 13 P CB 0.739 32.484 31.700 0.075 0.000 0.807 14 E N 3.780 123.964 120.200 -0.027 0.000 2.097 14 E HA -0.240 4.109 4.350 -0.000 0.000 0.196 14 E C 1.151 177.756 176.600 0.008 0.000 1.000 14 E CA 1.306 57.702 56.400 -0.006 0.000 0.804 14 E CB -0.552 29.171 29.700 0.037 0.000 0.740 14 E HN 0.547 nan 8.360 nan 0.000 0.454 15 R N -0.053 120.472 120.500 0.042 0.000 2.537 15 R HA 0.307 4.647 4.340 -0.000 0.000 0.280 15 R C -0.787 175.519 176.300 0.010 0.000 1.058 15 R CA -0.010 56.114 56.100 0.039 0.000 1.057 15 R CB 0.741 31.092 30.300 0.085 0.000 0.973 15 R HN 0.205 nan 8.270 nan 0.000 0.438 16 V N 4.836 124.731 119.914 -0.030 0.000 2.667 16 V HA 0.438 4.557 4.120 -0.000 0.000 0.308 16 V C -0.588 175.425 176.094 -0.135 0.000 1.048 16 V CA -0.764 61.495 62.300 -0.070 0.000 0.928 16 V CB 2.054 33.845 31.823 -0.054 0.000 1.004 16 V HN 0.565 nan 8.190 nan 0.000 0.444 17 V N 2.781 122.567 119.914 -0.214 0.000 2.525 17 V HA 0.428 4.548 4.120 -0.000 0.000 0.299 17 V C 0.091 176.071 176.094 -0.189 0.000 1.034 17 V CA -0.385 61.739 62.300 -0.294 0.000 0.863 17 V CB 2.082 33.497 31.823 -0.680 0.000 0.999 17 V HN 0.970 nan 8.190 nan 0.000 0.423 18 T N 3.144 117.624 114.554 -0.124 0.000 2.918 18 T HA 0.210 4.560 4.350 -0.000 0.000 0.283 18 T C 1.306 175.975 174.700 -0.052 0.000 1.001 18 T CA -0.515 61.540 62.100 -0.074 0.000 1.041 18 T CB 0.870 69.707 68.868 -0.052 0.000 1.028 18 T HN 0.636 nan 8.240 nan 0.000 0.511 19 N N 1.703 120.385 118.700 -0.030 0.000 2.223 19 N HA -0.139 4.601 4.740 -0.000 0.000 0.185 19 N C 1.989 177.497 175.510 -0.002 0.000 1.016 19 N CA 1.550 54.596 53.050 -0.007 0.000 0.863 19 N CB -0.414 38.058 38.487 -0.024 0.000 0.983 19 N HN 0.870 nan 8.380 nan 0.000 0.429 20 D N 1.256 121.648 120.400 -0.013 0.000 2.097 20 D HA -0.159 4.481 4.640 -0.000 0.000 0.197 20 D C 1.761 178.057 176.300 -0.006 0.000 0.984 20 D CA 1.335 55.330 54.000 -0.008 0.000 0.826 20 D CB -0.643 40.149 40.800 -0.013 0.000 0.973 20 D HN 0.453 nan 8.370 nan 0.000 0.460 21 E N -0.365 119.824 120.200 -0.019 0.000 2.097 21 E HA -0.173 4.177 4.350 -0.000 0.000 0.196 21 E C 2.216 178.813 176.600 -0.006 0.000 1.000 21 E CA 1.181 57.568 56.400 -0.022 0.000 0.804 21 E CB -0.053 29.616 29.700 -0.051 0.000 0.740 21 E HN 0.488 nan 8.360 nan 0.000 0.454 22 I N 0.952 121.522 120.570 0.001 0.000 2.142 22 I HA -0.268 3.902 4.170 -0.000 0.000 0.240 22 I C 2.514 178.666 176.117 0.058 0.000 1.078 22 I CA 0.829 62.154 61.300 0.043 0.000 1.343 22 I CB -1.455 36.598 38.000 0.089 0.000 1.046 22 I HN 0.321 nan 8.210 nan 0.000 0.405 23 C N 0.985 120.313 119.300 0.047 0.000 2.443 23 C HA -0.080 4.380 4.460 -0.000 0.000 0.290 23 C C 2.562 177.567 174.990 0.025 0.000 1.476 23 C CA 1.016 60.058 59.018 0.040 0.000 1.772 23 C CB -2.033 25.721 27.740 0.023 0.000 1.714 23 C HN 0.669 nan 8.230 nan 0.000 0.562 24 Q N -1.100 118.713 119.800 0.021 0.000 2.239 24 Q HA 0.288 4.628 4.340 -0.000 0.000 0.219 24 Q C 0.945 176.957 176.000 0.020 0.000 0.901 24 Q CA 1.248 57.060 55.803 0.015 0.000 0.949 24 Q CB -1.313 27.431 28.738 0.010 0.000 1.038 24 Q HN 0.991 nan 8.270 nan 0.000 0.458 25 H N -3.974 115.112 119.070 0.026 0.000 3.566 25 H HA 0.576 5.132 4.556 -0.000 0.000 0.264 25 H C 0.190 175.536 175.328 0.029 0.000 1.090 25 H CA 0.698 56.761 56.048 0.025 0.000 1.158 25 H CB -0.986 28.794 29.762 0.029 0.000 2.135 25 H HN 1.260 nan 8.280 nan 0.000 0.859 26 I N -0.877 119.716 120.570 0.039 0.000 2.994 26 I HA 0.797 4.966 4.170 -0.000 0.000 0.306 26 I C -0.325 175.814 176.117 0.036 0.000 1.195 26 I CA -0.525 60.805 61.300 0.051 0.000 1.001 26 I CB 1.151 39.212 38.000 0.100 0.000 1.244 26 I HN 0.924 nan 8.210 nan 0.000 0.437 27 D N 2.228 122.645 120.400 0.029 0.000 2.485 27 D HA 0.936 5.576 4.640 -0.000 0.000 0.221 27 D C -0.020 176.269 176.300 -0.019 0.000 1.112 27 D CA 0.745 54.743 54.000 -0.003 0.000 0.911 27 D CB 0.579 41.369 40.800 -0.017 0.000 1.019 27 D HN 2.403 nan 8.370 nan 0.000 0.516 28 S N -0.952 114.734 115.700 -0.024 0.000 2.660 28 S HA 0.886 5.356 4.470 -0.000 0.000 0.264 28 S C 0.102 174.685 174.600 -0.027 0.000 1.131 28 S CA 0.040 58.206 58.200 -0.056 0.000 0.846 28 S CB 0.163 63.358 63.200 -0.008 0.000 1.151 28 S HN 1.445 nan 8.310 nan 0.000 0.486 29 S N -0.674 115.027 115.700 0.001 0.000 2.532 29 S HA 0.687 5.157 4.470 -0.000 0.000 0.301 29 S C 0.667 175.282 174.600 0.024 0.000 1.083 29 S CA 0.556 58.772 58.200 0.026 0.000 1.025 29 S CB 0.427 63.657 63.200 0.051 0.000 1.056 29 S HN 1.600 nan 8.310 nan 0.000 0.494 30 D N -0.051 120.352 120.400 0.004 0.000 2.378 30 D HA 0.333 4.973 4.640 -0.000 0.000 0.222 30 D C 1.349 177.638 176.300 -0.019 0.000 0.980 30 D CA 1.822 55.812 54.000 -0.017 0.000 0.907 30 D CB -0.467 40.324 40.800 -0.014 0.000 0.899 30 D HN 0.865 nan 8.370 nan 0.000 0.527 31 E N -0.963 119.244 120.200 0.013 0.000 2.330 31 E HA 0.113 4.463 4.350 -0.000 0.000 0.200 31 E C 1.813 178.430 176.600 0.029 0.000 0.922 31 E CA 0.256 56.663 56.400 0.013 0.000 0.935 31 E CB -1.005 28.714 29.700 0.030 0.000 0.917 31 E HN 0.753 nan 8.360 nan 0.000 0.491 32 W N 0.893 122.124 121.300 -0.115 0.000 2.595 32 W HA 0.001 4.661 4.660 -0.000 0.000 0.257 32 W C 1.894 178.294 176.519 -0.198 0.000 1.267 32 W CA 2.017 59.284 57.345 -0.130 0.000 1.300 32 W CB -0.195 29.192 29.460 -0.122 0.000 1.120 32 W HN 0.355 nan 8.180 nan 0.000 0.618 33 I N 0.128 120.596 120.570 -0.170 0.000 2.188 33 I HA -0.117 4.052 4.170 -0.000 0.000 0.237 33 I C 2.628 178.576 176.117 -0.283 0.000 1.073 33 I CA 2.554 63.630 61.300 -0.375 0.000 1.359 33 I CB -2.221 35.562 38.000 -0.362 0.000 1.083 33 I HN 0.169 nan 8.210 nan 0.000 0.412 34 Y N 0.526 120.722 120.300 -0.173 0.000 2.716 34 Y HA -0.004 4.546 4.550 -0.000 0.000 0.302 34 Y C 2.640 178.454 175.900 -0.143 0.000 1.160 34 Y CA 2.334 60.358 58.100 -0.126 0.000 1.362 34 Y CB -1.503 36.908 38.460 -0.081 0.000 0.988 34 Y HN 0.540 nan 8.280 nan 0.000 0.546 35 T N -1.884 112.541 114.554 -0.215 0.000 3.004 35 T HA 0.036 4.386 4.350 -0.000 0.000 0.243 35 T C 1.854 176.366 174.700 -0.314 0.000 1.020 35 T CA 0.937 62.894 62.100 -0.238 0.000 1.145 35 T CB -0.017 68.701 68.868 -0.251 0.000 0.876 35 T HN 0.545 nan 8.240 nan 0.000 0.449 36 R N 1.181 121.389 120.500 -0.486 0.000 2.246 36 R HA 0.204 4.544 4.340 -0.000 0.000 0.199 36 R C 0.339 176.528 176.300 -0.185 0.000 0.984 36 R CA 1.081 56.913 56.100 -0.446 0.000 1.015 36 R CB 0.264 30.118 30.300 -0.743 0.000 0.930 36 R HN 0.397 nan 8.270 nan 0.000 0.475 37 T N -1.655 112.801 114.554 -0.163 0.000 3.170 37 T HA 0.313 4.663 4.350 -0.000 0.000 0.315 37 T C 0.452 175.110 174.700 -0.070 0.000 0.967 37 T CA -0.458 61.611 62.100 -0.052 0.000 1.024 37 T CB 1.232 70.106 68.868 0.010 0.000 1.018 37 T HN 0.101 nan 8.240 nan 0.000 0.449 38 G N 2.415 111.184 108.800 -0.051 0.000 2.944 38 G HA2 0.183 4.143 3.960 -0.000 0.000 0.200 38 G HA3 0.183 4.143 3.960 -0.000 0.000 0.200 38 G C 0.509 175.379 174.900 -0.050 0.000 1.188 38 G CA 0.216 45.283 45.100 -0.054 0.000 0.897 38 G HN 0.857 nan 8.290 nan 0.000 0.514 39 I N -0.644 119.898 120.570 -0.046 0.000 2.342 39 I HA 0.463 4.633 4.170 -0.000 0.000 0.291 39 I C 1.117 177.211 176.117 -0.038 0.000 1.010 39 I CA -0.270 61.013 61.300 -0.028 0.000 1.308 39 I CB 1.422 39.430 38.000 0.014 0.000 1.400 39 I HN 0.127 nan 8.210 nan 0.000 0.488 40 K N 4.212 124.593 120.400 -0.033 0.000 2.380 40 K HA 0.277 4.597 4.320 -0.000 0.000 0.200 40 K C 0.759 177.340 176.600 -0.032 0.000 1.201 40 K CA 1.130 57.395 56.287 -0.036 0.000 0.916 40 K CB 0.463 32.941 32.500 -0.037 0.000 1.187 40 K HN 0.795 nan 8.250 nan 0.000 0.498 41 T N -1.607 112.929 114.554 -0.031 0.000 2.787 41 T HA 0.692 5.042 4.350 -0.000 0.000 0.297 41 T C -1.037 173.645 174.700 -0.031 0.000 1.221 41 T CA -0.495 61.580 62.100 -0.042 0.000 1.006 41 T CB 1.885 70.724 68.868 -0.048 0.000 1.328 41 T HN 0.686 nan 8.240 nan 0.000 0.509 42 R N -0.321 120.150 120.500 -0.049 0.000 2.712 42 R HA 0.567 4.907 4.340 -0.000 0.000 0.272 42 R C -1.686 174.607 176.300 -0.012 0.000 1.032 42 R CA -1.064 55.036 56.100 -0.001 0.000 0.874 42 R CB 1.070 31.413 30.300 0.072 0.000 1.256 42 R HN 0.582 nan 8.270 nan 0.000 0.468 43 R N 0.958 121.511 120.500 0.088 0.000 2.474 43 R HA 0.539 4.878 4.340 -0.000 0.000 0.295 43 R C -0.869 175.679 176.300 0.414 0.000 0.980 43 R CA -0.662 55.514 56.100 0.127 0.000 0.934 43 R CB 0.429 30.763 30.300 0.057 0.000 1.101 43 R HN 0.406 nan 8.270 nan 0.000 0.469 44 F N 0.195 120.169 119.950 0.041 0.000 2.520 44 F HA 0.525 5.052 4.527 -0.000 0.000 0.322 44 F C 0.522 176.365 175.800 0.072 0.000 1.103 44 F CA -1.764 56.276 58.000 0.066 0.000 0.926 44 F CB 1.723 40.761 39.000 0.065 0.000 1.154 44 F HN 0.574 nan 8.300 nan 0.000 0.453 45 A N 2.051 124.999 122.820 0.214 0.000 2.304 45 A HA 0.751 5.071 4.320 -0.000 0.000 0.271 45 A C 0.141 177.818 177.584 0.155 0.000 1.091 45 A CA -0.014 52.132 52.037 0.181 0.000 0.812 45 A CB 0.179 19.280 19.000 0.169 0.000 1.056 45 A HN 0.954 nan 8.150 nan 0.000 0.489 46 A N 0.143 123.048 122.820 0.143 0.000 2.346 46 A HA 0.331 4.650 4.320 -0.000 0.000 0.255 46 A C 0.736 178.374 177.584 0.091 0.000 1.113 46 A CA 0.229 52.333 52.037 0.112 0.000 0.798 46 A CB -0.015 19.045 19.000 0.100 0.000 1.073 46 A HN 0.810 nan 8.150 nan 0.000 0.502 47 D N -0.060 120.383 120.400 0.072 0.000 2.183 47 D HA -0.116 4.524 4.640 -0.000 0.000 0.203 47 D C 0.781 177.110 176.300 0.049 0.000 0.969 47 D CA 1.490 55.522 54.000 0.053 0.000 0.842 47 D CB -0.146 40.678 40.800 0.041 0.000 0.957 47 D HN 0.740 nan 8.370 nan 0.000 0.484 48 D N 0.611 121.041 120.400 0.049 0.000 2.336 48 D HA -0.038 4.602 4.640 -0.000 0.000 0.229 48 D C 0.270 176.595 176.300 0.043 0.000 1.061 48 D CA 0.164 54.187 54.000 0.039 0.000 0.875 48 D CB -0.094 40.726 40.800 0.033 0.000 0.904 48 D HN 0.203 nan 8.370 nan 0.000 0.525 49 E N -0.169 120.067 120.200 0.060 0.000 2.232 49 E HA 0.522 4.872 4.350 -0.000 0.000 0.264 49 E C -0.354 176.291 176.600 0.076 0.000 0.973 49 E CA -0.829 55.606 56.400 0.059 0.000 0.849 49 E CB 1.746 31.499 29.700 0.088 0.000 1.198 49 E HN 0.203 nan 8.360 nan 0.000 0.407 50 S N -0.734 115.003 115.700 0.062 0.000 2.638 50 S HA 0.556 5.026 4.470 -0.000 0.000 0.274 50 S C 0.581 175.211 174.600 0.049 0.000 1.157 50 S CA -0.288 57.961 58.200 0.082 0.000 0.826 50 S CB 1.213 64.464 63.200 0.084 0.000 1.139 50 S HN 0.535 nan 8.310 nan 0.000 0.474 51 A N 1.108 123.946 122.820 0.031 0.000 1.917 51 A HA 0.117 4.436 4.320 -0.000 0.000 0.219 51 A C 2.319 179.897 177.584 -0.009 0.000 1.182 51 A CA 2.430 54.465 52.037 -0.002 0.000 0.633 51 A CB -1.713 17.254 19.000 -0.055 0.000 0.819 51 A HN 1.558 nan 8.150 nan 0.000 0.448 52 A N 0.142 122.965 122.820 0.006 0.000 1.877 52 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 52 A C 2.546 180.103 177.584 -0.044 0.000 1.186 52 A CA 2.449 54.468 52.037 -0.029 0.000 0.620 52 A CB -1.030 17.973 19.000 0.004 0.000 0.822 52 A HN 1.072 nan 8.150 nan 0.000 0.443 53 S N -0.303 115.375 115.700 -0.038 0.000 2.383 53 S HA -0.142 4.328 4.470 -0.000 0.000 0.227 53 S C 1.991 176.494 174.600 -0.162 0.000 1.026 53 S CA 1.680 59.831 58.200 -0.083 0.000 0.981 53 S CB -0.595 62.564 63.200 -0.068 0.000 0.818 53 S HN 0.506 nan 8.310 nan 0.000 0.472 54 M N 1.310 120.826 119.600 -0.140 0.000 2.254 54 M HA 0.131 4.611 4.480 -0.000 0.000 0.265 54 M C 2.695 178.931 176.300 -0.108 0.000 1.066 54 M CA 1.178 56.354 55.300 -0.207 0.000 1.123 54 M CB -0.664 31.952 32.600 0.026 0.000 1.388 54 M HN 0.554 nan 8.290 nan 0.000 0.425 55 A N 0.291 123.076 122.820 -0.059 0.000 1.898 55 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 55 A C 2.210 179.761 177.584 -0.054 0.000 1.181 55 A CA 2.047 54.062 52.037 -0.037 0.000 0.620 55 A CB -1.043 17.930 19.000 -0.045 0.000 0.819 55 A HN 0.397 nan 8.150 nan 0.000 0.442 56 T N -0.278 114.229 114.554 -0.079 0.000 2.652 56 T HA -0.163 4.187 4.350 -0.000 0.000 0.267 56 T C 1.944 176.594 174.700 -0.082 0.000 1.039 56 T CA 1.836 63.891 62.100 -0.075 0.000 1.153 56 T CB -0.254 68.567 68.868 -0.078 0.000 0.863 56 T HN 0.622 nan 8.240 nan 0.000 0.428 57 E N 1.478 121.592 120.200 -0.144 0.000 2.110 57 E HA -0.014 4.335 4.350 -0.000 0.000 0.193 57 E C 2.177 178.755 176.600 -0.037 0.000 0.988 57 E CA 1.343 57.658 56.400 -0.141 0.000 0.804 57 E CB -0.603 28.883 29.700 -0.357 0.000 0.745 57 E HN 0.431 nan 8.360 nan 0.000 0.458 58 A N -0.099 122.716 122.820 -0.008 0.000 1.902 58 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 58 A C 2.590 180.191 177.584 0.029 0.000 1.181 58 A CA 1.527 53.598 52.037 0.057 0.000 0.623 58 A CB -1.055 17.987 19.000 0.071 0.000 0.818 58 A HN 0.500 nan 8.150 nan 0.000 0.443 59 C N -1.109 118.194 119.300 0.005 0.000 2.429 59 C HA -0.063 4.397 4.460 -0.000 0.000 0.277 59 C C 2.840 177.830 174.990 0.001 0.000 1.262 59 C CA 1.033 60.052 59.018 0.001 0.000 1.733 59 C CB -1.364 26.367 27.740 -0.015 0.000 2.010 59 C HN 0.606 nan 8.230 nan 0.000 0.483 60 R N 0.485 120.982 120.500 -0.005 0.000 2.091 60 R HA -0.113 4.226 4.340 -0.000 0.000 0.238 60 R C 2.437 178.743 176.300 0.010 0.000 1.136 60 R CA 1.399 57.498 56.100 -0.002 0.000 0.959 60 R CB -0.245 30.050 30.300 -0.009 0.000 0.856 60 R HN 0.596 nan 8.270 nan 0.000 0.437 61 R N -0.068 120.445 120.500 0.022 0.000 2.090 61 R HA -0.008 4.331 4.340 -0.000 0.000 0.228 61 R C 2.316 178.631 176.300 0.025 0.000 1.110 61 R CA 1.165 57.283 56.100 0.030 0.000 0.973 61 R CB -0.273 30.057 30.300 0.050 0.000 0.869 61 R HN 0.192 nan 8.270 nan 0.000 0.440 62 A N 1.417 124.251 122.820 0.025 0.000 1.902 62 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 62 A C 2.176 179.771 177.584 0.018 0.000 1.181 62 A CA 1.068 53.119 52.037 0.024 0.000 0.623 62 A CB -0.486 18.531 19.000 0.029 0.000 0.818 62 A HN 0.156 nan 8.150 nan 0.000 0.443 63 L N -0.863 120.367 121.223 0.013 0.000 2.046 63 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 63 L C 2.921 179.796 176.870 0.009 0.000 1.077 63 L CA 1.541 56.386 54.840 0.008 0.000 0.747 63 L CB -0.427 41.633 42.059 0.003 0.000 0.896 63 L HN 0.493 nan 8.230 nan 0.000 0.432 64 S N 0.074 115.780 115.700 0.011 0.000 2.368 64 S HA -0.126 4.343 4.470 -0.000 0.000 0.224 64 S C 1.742 176.349 174.600 0.012 0.000 1.029 64 S CA 1.251 59.458 58.200 0.011 0.000 0.988 64 S CB -0.181 63.026 63.200 0.012 0.000 0.838 64 S HN 0.430 nan 8.310 nan 0.000 0.462 65 N N 1.514 120.222 118.700 0.014 0.000 2.453 65 N HA 0.078 4.818 4.740 -0.000 0.000 0.183 65 N C 1.220 176.738 175.510 0.013 0.000 1.041 65 N CA 1.003 54.062 53.050 0.014 0.000 0.900 65 N CB -0.380 38.117 38.487 0.016 0.000 0.961 65 N HN 0.502 nan 8.380 nan 0.000 0.443 66 A N -0.623 122.204 122.820 0.013 0.000 2.303 66 A HA 0.474 4.794 4.320 -0.000 0.000 0.217 66 A C 1.407 178.996 177.584 0.009 0.000 1.205 66 A CA 0.523 52.567 52.037 0.012 0.000 0.875 66 A CB -0.099 18.908 19.000 0.013 0.000 0.910 66 A HN 0.208 nan 8.150 nan 0.000 0.501 67 G N -0.666 108.139 108.800 0.008 0.000 2.176 67 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.252 67 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.252 67 G C -0.007 174.896 174.900 0.005 0.000 1.024 67 G CA 0.692 45.796 45.100 0.007 0.000 0.755 67 G HN 0.487 nan 8.290 nan 0.000 0.507 68 L N -0.141 121.085 121.223 0.005 0.000 2.286 68 L HA 0.859 5.199 4.340 -0.000 0.000 0.265 68 L C 0.816 177.687 176.870 0.002 0.000 1.012 68 L CA -0.534 54.308 54.840 0.003 0.000 0.818 68 L CB 2.026 44.087 42.059 0.003 0.000 1.337 68 L HN 0.364 nan 8.230 nan 0.000 0.438 69 S N -0.736 114.964 115.700 -0.000 0.000 2.689 69 S HA 0.610 5.080 4.470 -0.000 0.000 0.306 69 S C 0.634 175.231 174.600 -0.004 0.000 1.104 69 S CA -0.117 58.082 58.200 -0.002 0.000 0.973 69 S CB 1.689 64.888 63.200 -0.002 0.000 1.121 69 S HN 0.691 nan 8.310 nan 0.000 0.523 70 A N 0.782 123.598 122.820 -0.006 0.000 2.024 70 A HA 0.155 4.475 4.320 -0.000 0.000 0.220 70 A C 2.217 179.795 177.584 -0.009 0.000 1.164 70 A CA 1.783 53.815 52.037 -0.010 0.000 0.643 70 A CB -1.589 17.404 19.000 -0.012 0.000 0.806 70 A HN 1.441 nan 8.150 nan 0.000 0.451 71 A N -0.292 122.524 122.820 -0.007 0.000 2.125 71 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 71 A C 1.403 178.984 177.584 -0.005 0.000 1.156 71 A CA 1.528 53.562 52.037 -0.006 0.000 0.671 71 A CB -0.318 18.680 19.000 -0.004 0.000 0.794 71 A HN 0.502 nan 8.150 nan 0.000 0.459 72 D N -0.380 120.017 120.400 -0.005 0.000 2.339 72 D HA 0.108 4.748 4.640 -0.000 0.000 0.217 72 D C 0.137 176.434 176.300 -0.006 0.000 1.050 72 D CA 0.172 54.170 54.000 -0.004 0.000 0.856 72 D CB 0.234 41.032 40.800 -0.002 0.000 0.922 72 D HN 0.263 nan 8.370 nan 0.000 0.518 73 I N 1.665 122.229 120.570 -0.010 0.000 2.365 73 I HA 0.067 4.237 4.170 -0.000 0.000 0.291 73 I C 1.063 177.171 176.117 -0.015 0.000 1.004 73 I CA -0.227 61.064 61.300 -0.014 0.000 1.311 73 I CB 1.532 39.520 38.000 -0.019 0.000 1.401 73 I HN -0.277 nan 8.210 nan 0.000 0.491 74 D N 4.070 124.460 120.400 -0.016 0.000 2.271 74 D HA 0.187 4.827 4.640 -0.000 0.000 0.206 74 D C 0.948 177.236 176.300 -0.020 0.000 0.967 74 D CA 0.687 54.679 54.000 -0.013 0.000 0.867 74 D CB 1.076 41.871 40.800 -0.008 0.000 0.960 74 D HN 0.752 nan 8.370 nan 0.000 0.509 75 G N -0.606 108.173 108.800 -0.035 0.000 2.576 75 G HA2 0.451 4.411 3.960 -0.000 0.000 0.290 75 G HA3 0.451 4.411 3.960 -0.000 0.000 0.290 75 G C -2.042 172.802 174.900 -0.092 0.000 1.442 75 G CA -0.433 44.632 45.100 -0.058 0.000 0.792 75 G HN 0.005 nan 8.290 nan 0.000 0.491 76 V N 0.612 120.441 119.914 -0.142 0.000 2.733 76 V HA 0.716 4.836 4.120 -0.000 0.000 0.306 76 V C -1.164 174.747 176.094 -0.305 0.000 1.084 76 V CA -0.842 61.355 62.300 -0.171 0.000 0.905 76 V CB 1.505 33.257 31.823 -0.119 0.000 1.010 76 V HN 0.680 nan 8.190 nan 0.000 0.424 77 I N 6.941 127.312 120.570 -0.332 0.000 2.355 77 I HA 0.448 4.618 4.170 -0.000 0.000 0.288 77 I C -0.487 175.482 176.117 -0.247 0.000 0.999 77 I CA -0.827 60.183 61.300 -0.484 0.000 1.163 77 I CB 1.922 39.616 38.000 -0.510 0.000 1.316 77 I HN 0.311 nan 8.210 nan 0.000 0.454 78 V N 5.138 124.926 119.914 -0.211 0.000 2.383 78 V HA 0.277 4.397 4.120 -0.000 0.000 0.275 78 V C 0.333 176.391 176.094 -0.060 0.000 1.036 78 V CA -0.269 61.965 62.300 -0.111 0.000 0.889 78 V CB 1.516 33.260 31.823 -0.131 0.000 0.985 78 V HN 0.731 nan 8.190 nan 0.000 0.459 79 T N 3.977 118.531 114.554 0.001 0.000 2.779 79 T HA 0.675 5.025 4.350 -0.000 0.000 0.280 79 T C -0.440 174.282 174.700 0.038 0.000 0.987 79 T CA -0.056 62.069 62.100 0.042 0.000 0.966 79 T CB 1.218 70.144 68.868 0.097 0.000 0.933 79 T HN 0.959 nan 8.240 nan 0.000 0.442 80 T N 3.186 117.752 114.554 0.019 0.000 2.733 80 T HA 0.417 4.766 4.350 -0.000 0.000 0.312 80 T C -0.784 173.911 174.700 -0.009 0.000 1.590 80 T CA -0.669 61.431 62.100 -0.001 0.000 1.005 80 T CB 1.088 69.933 68.868 -0.038 0.000 1.528 80 T HN 0.561 nan 8.240 nan 0.000 0.496 81 N N 0.537 119.216 118.700 -0.034 0.000 2.143 81 N HA 0.130 4.869 4.740 -0.000 0.000 0.229 81 N C 0.151 175.604 175.510 -0.095 0.000 1.294 81 N CA 0.260 53.288 53.050 -0.037 0.000 0.883 81 N CB 1.271 39.741 38.487 -0.027 0.000 1.148 81 N HN 0.753 nan 8.380 nan 0.000 0.511 82 T N -2.597 111.834 114.554 -0.205 0.000 3.415 82 T HA 0.119 4.469 4.350 -0.000 0.000 0.282 82 T C -0.414 173.730 174.700 -0.928 0.000 1.007 82 T CA -0.365 61.390 62.100 -0.574 0.000 0.958 82 T CB -0.481 68.145 68.868 -0.403 0.000 1.171 82 T HN 0.036 nan 8.240 nan 0.000 0.500 83 H N 0.975 119.703 119.070 -0.570 0.000 2.782 83 H HA 0.406 4.961 4.556 -0.000 0.000 0.285 83 H C -0.264 174.824 175.328 -0.400 0.000 1.093 83 H CA -1.832 53.968 56.048 -0.413 0.000 1.410 83 H CB -0.103 29.549 29.762 -0.184 0.000 1.439 83 H HN 0.370 nan 8.280 nan 0.000 0.469 84 F N 5.698 125.495 119.950 -0.255 0.000 2.740 84 F HA 0.174 4.701 4.527 -0.000 0.000 0.294 84 F C -0.168 175.378 175.800 -0.423 0.000 1.225 84 F CA -0.122 57.699 58.000 -0.299 0.000 1.426 84 F CB -0.084 38.767 39.000 -0.249 0.000 1.021 84 F HN 0.247 nan 8.300 nan 0.000 0.508 85 L N 0.206 121.175 121.223 -0.423 0.000 2.410 85 L HA 0.291 4.631 4.340 -0.000 0.000 0.270 85 L C 0.869 177.632 176.870 -0.178 0.000 0.983 85 L CA -0.818 53.825 54.840 -0.327 0.000 0.822 85 L CB 2.006 43.831 42.059 -0.389 0.000 1.285 85 L HN -0.086 nan 8.230 nan 0.000 0.409 86 Q N 0.371 120.118 119.800 -0.088 0.000 2.226 86 Q HA 0.009 4.349 4.340 -0.000 0.000 0.204 86 Q C 0.497 176.512 176.000 0.024 0.000 0.975 86 Q CA 0.855 56.654 55.803 -0.006 0.000 0.866 86 Q CB 0.319 29.059 28.738 0.003 0.000 0.915 86 Q HN 0.715 nan 8.270 nan 0.000 0.440 87 T N 0.071 114.630 114.554 0.008 0.000 2.907 87 T HA 0.315 4.665 4.350 -0.000 0.000 0.344 87 T C -2.810 171.909 174.700 0.032 0.000 1.675 87 T CA -1.139 60.989 62.100 0.047 0.000 1.076 87 T CB 1.658 70.545 68.868 0.031 0.000 1.483 87 T HN -0.105 nan 8.240 nan 0.000 0.487 88 P HA 0.479 nan 4.420 nan 0.000 0.274 88 P C -2.845 174.566 177.300 0.186 0.000 1.256 88 P CA -1.280 61.876 63.100 0.093 0.000 0.795 88 P CB -0.519 31.220 31.700 0.064 0.000 1.038 89 P HA 0.082 nan 4.420 nan 0.000 0.272 89 P C 0.479 177.694 177.300 -0.142 0.000 1.230 89 P CA -0.014 63.092 63.100 0.010 0.000 0.788 89 P CB 0.203 31.909 31.700 0.009 0.000 0.949 90 A N 2.056 124.562 122.820 -0.525 0.000 1.970 90 A HA 0.002 4.322 4.320 -0.000 0.000 0.216 90 A C 2.087 179.541 177.584 -0.216 0.000 1.170 90 A CA 1.647 53.384 52.037 -0.501 0.000 0.645 90 A CB -1.616 16.951 19.000 -0.721 0.000 0.816 90 A HN 0.534 nan 8.150 nan 0.000 0.447 91 A N 0.826 123.541 122.820 -0.174 0.000 1.884 91 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 91 A C 0.261 177.797 177.584 -0.081 0.000 1.197 91 A CA 2.197 54.161 52.037 -0.122 0.000 0.637 91 A CB -1.841 17.089 19.000 -0.116 0.000 0.827 91 A HN 0.446 nan 8.150 nan 0.000 0.450 92 P HA -0.135 nan 4.420 nan 0.000 0.217 92 P C 1.650 178.932 177.300 -0.031 0.000 1.150 92 P CA 1.423 64.505 63.100 -0.030 0.000 0.832 92 P CB -0.189 31.505 31.700 -0.010 0.000 0.787 93 M N -1.533 118.046 119.600 -0.035 0.000 2.175 93 M HA -0.113 4.366 4.480 -0.000 0.000 0.264 93 M C 1.946 178.224 176.300 -0.037 0.000 1.063 93 M CA 1.483 56.767 55.300 -0.026 0.000 1.119 93 M CB -0.927 31.666 32.600 -0.013 0.000 1.377 93 M HN -0.197 nan 8.290 nan 0.000 0.415 94 V N 0.565 120.445 119.914 -0.057 0.000 2.295 94 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 94 V C 2.687 178.753 176.094 -0.048 0.000 1.049 94 V CA 2.021 64.287 62.300 -0.058 0.000 1.024 94 V CB -1.208 30.570 31.823 -0.075 0.000 0.648 94 V HN 0.513 nan 8.190 nan 0.000 0.447 95 A N 0.003 122.794 122.820 -0.048 0.000 1.940 95 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 95 A C 2.414 179.981 177.584 -0.029 0.000 1.176 95 A CA 2.228 54.242 52.037 -0.039 0.000 0.631 95 A CB -0.763 18.214 19.000 -0.039 0.000 0.814 95 A HN 0.579 nan 8.150 nan 0.000 0.446 96 A N -0.662 122.143 122.820 -0.025 0.000 1.873 96 A HA -0.052 4.268 4.320 -0.000 0.000 0.215 96 A C 2.401 179.974 177.584 -0.019 0.000 1.186 96 A CA 1.960 53.986 52.037 -0.019 0.000 0.616 96 A CB -0.878 18.114 19.000 -0.015 0.000 0.823 96 A HN 0.452 nan 8.150 nan 0.000 0.442 97 S N -0.255 115.430 115.700 -0.024 0.000 2.442 97 S HA -0.032 4.438 4.470 -0.000 0.000 0.236 97 S C 1.502 176.087 174.600 -0.025 0.000 1.007 97 S CA 1.186 59.371 58.200 -0.025 0.000 0.965 97 S CB -0.326 62.855 63.200 -0.032 0.000 0.773 97 S HN 0.496 nan 8.310 nan 0.000 0.504 98 L N 0.334 121.542 121.223 -0.026 0.000 2.558 98 L HA 0.225 4.565 4.340 -0.000 0.000 0.225 98 L C 1.613 178.473 176.870 -0.018 0.000 1.128 98 L CA 0.346 55.172 54.840 -0.023 0.000 0.868 98 L CB -0.365 41.679 42.059 -0.025 0.000 1.006 98 L HN 0.458 nan 8.230 nan 0.000 0.454 99 G N 0.515 109.305 108.800 -0.017 0.000 2.147 99 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.244 99 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.244 99 G C 0.357 175.249 174.900 -0.013 0.000 1.005 99 G CA 0.079 45.172 45.100 -0.013 0.000 0.713 99 G HN 0.444 nan 8.290 nan 0.000 0.515 100 A N -0.173 122.638 122.820 -0.016 0.000 3.015 100 A HA 0.809 5.128 4.320 -0.000 0.000 0.293 100 A C 1.453 179.028 177.584 -0.015 0.000 1.572 100 A CA 1.229 53.256 52.037 -0.016 0.000 1.274 100 A CB -0.599 18.388 19.000 -0.022 0.000 1.156 100 A HN 2.135 nan 8.150 nan 0.000 0.562 101 K N 0.739 121.132 120.400 -0.011 0.000 2.582 101 K HA -0.197 4.123 4.320 -0.000 0.000 0.105 101 K C 1.253 177.848 176.600 -0.008 0.000 0.884 101 K CA 1.729 58.011 56.287 -0.008 0.000 0.811 101 K CB -1.316 31.180 32.500 -0.006 0.000 0.335 101 K HN 1.878 nan 8.250 nan 0.000 1.070 102 G N 1.189 109.986 108.800 -0.005 0.000 3.943 102 G HA2 0.471 4.431 3.960 -0.000 0.000 0.275 102 G HA3 0.471 4.431 3.960 -0.000 0.000 0.275 102 G C 0.491 175.389 174.900 -0.003 0.000 1.234 102 G CA 0.201 45.299 45.100 -0.003 0.000 1.522 102 G HN 1.103 nan 8.290 nan 0.000 0.636 103 I N -0.896 119.669 120.570 -0.008 0.000 2.779 103 I HA 0.545 4.714 4.170 -0.000 0.000 0.285 103 I C 0.618 176.731 176.117 -0.007 0.000 1.134 103 I CA -1.103 60.191 61.300 -0.009 0.000 1.398 103 I CB 0.758 38.747 38.000 -0.019 0.000 1.404 103 I HN 0.061 nan 8.210 nan 0.000 0.587 104 L N 3.893 125.117 121.223 0.002 0.000 2.476 104 L HA 0.894 5.234 4.340 -0.000 0.000 0.264 104 L C 0.312 177.177 176.870 -0.009 0.000 1.224 104 L CA 0.383 55.236 54.840 0.021 0.000 0.821 104 L CB -0.177 41.910 42.059 0.047 0.000 1.101 104 L HN 1.024 nan 8.230 nan 0.000 0.488 105 G N 0.613 109.426 108.800 0.021 0.000 2.377 105 G HA2 0.537 4.497 3.960 -0.000 0.000 0.297 105 G HA3 0.537 4.497 3.960 -0.000 0.000 0.297 105 G C -1.538 173.384 174.900 0.037 0.000 1.547 105 G CA -0.334 44.710 45.100 -0.093 0.000 0.833 105 G HN 1.265 nan 8.290 nan 0.000 0.583 106 F N -1.288 118.639 119.950 -0.039 0.000 2.741 106 F HA 0.776 5.303 4.527 -0.000 0.000 0.313 106 F C -1.633 174.135 175.800 -0.055 0.000 1.153 106 F CA -1.392 56.582 58.000 -0.044 0.000 0.931 106 F CB 1.197 40.175 39.000 -0.036 0.000 1.335 106 F HN 0.346 nan 8.300 nan 0.000 0.460 107 D N 1.906 122.446 120.400 0.233 0.000 2.168 107 D HA 0.536 5.175 4.640 -0.000 0.000 0.246 107 D C -1.197 175.240 176.300 0.229 0.000 1.050 107 D CA -0.012 54.052 54.000 0.108 0.000 0.857 107 D CB 2.197 43.006 40.800 0.014 0.000 1.169 107 D HN 0.772 nan 8.370 nan 0.000 0.453 108 L N 1.144 122.463 121.223 0.160 0.000 2.356 108 L HA 0.645 4.985 4.340 -0.000 0.000 0.277 108 L C -0.654 176.255 176.870 0.065 0.000 0.996 108 L CA -0.222 54.708 54.840 0.151 0.000 0.822 108 L CB 1.128 43.313 42.059 0.210 0.000 1.256 108 L HN 0.477 nan 8.230 nan 0.000 0.413 109 S N 3.647 119.361 115.700 0.024 0.000 2.596 109 S HA 0.778 5.248 4.470 -0.000 0.000 0.318 109 S C 0.038 174.622 174.600 -0.027 0.000 1.097 109 S CA -0.023 58.182 58.200 0.009 0.000 1.080 109 S CB 1.532 64.736 63.200 0.007 0.000 0.991 109 S HN 0.814 nan 8.310 nan 0.000 0.471 110 A N 2.219 125.042 122.820 0.006 0.000 2.676 110 A HA 0.718 5.038 4.320 -0.000 0.000 0.258 110 A C 1.145 178.769 177.584 0.067 0.000 0.898 110 A CA 0.508 52.546 52.037 0.002 0.000 1.087 110 A CB -0.754 18.268 19.000 0.036 0.000 1.214 110 A HN 2.604 nan 8.150 nan 0.000 0.474 111 G N -0.438 108.381 108.800 0.032 0.000 2.566 111 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.280 111 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.280 111 G C 1.162 176.079 174.900 0.028 0.000 1.225 111 G CA 0.275 45.390 45.100 0.024 0.000 0.966 111 G HN 0.988 nan 8.290 nan 0.000 0.560 112 C N 1.012 120.304 119.300 -0.013 0.000 2.422 112 C HA 0.329 4.789 4.460 -0.000 0.000 0.279 112 C C 3.156 178.087 174.990 -0.099 0.000 1.305 112 C CA 1.776 60.715 59.018 -0.132 0.000 1.757 112 C CB -1.601 25.915 27.740 -0.374 0.000 1.962 112 C HN 1.387 nan 8.230 nan 0.000 0.499 113 A N 0.757 123.598 122.820 0.034 0.000 2.327 113 A HA 0.424 4.744 4.320 -0.000 0.000 0.228 113 A C 2.045 179.775 177.584 0.242 0.000 1.275 113 A CA 0.804 52.916 52.037 0.126 0.000 0.875 113 A CB -0.718 18.393 19.000 0.185 0.000 0.925 113 A HN 0.545 nan 8.150 nan 0.000 0.493 114 G N -0.668 108.263 108.800 0.218 0.000 2.448 114 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.219 114 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.219 114 G C 1.242 176.273 174.900 0.219 0.000 1.127 114 G CA 1.081 46.324 45.100 0.239 0.000 0.766 114 G HN 0.524 nan 8.290 nan 0.000 0.552 115 F N 2.359 122.358 119.950 0.082 0.000 2.102 115 F HA 0.025 4.552 4.527 -0.000 0.000 0.298 115 F C 2.581 178.413 175.800 0.054 0.000 1.105 115 F CA 1.675 59.709 58.000 0.057 0.000 1.239 115 F CB -0.539 38.484 39.000 0.038 0.000 0.991 115 F HN 0.109 nan 8.300 nan 0.000 0.474 116 G N -1.486 107.321 108.800 0.013 0.000 2.422 116 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.218 116 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.218 116 G C 1.425 176.218 174.900 -0.177 0.000 1.146 116 G CA 0.987 46.014 45.100 -0.121 0.000 0.769 116 G HN 0.431 nan 8.290 nan 0.000 0.547 117 Y N 1.083 121.350 120.300 -0.054 0.000 2.220 117 Y HA 0.136 4.686 4.550 -0.000 0.000 0.291 117 Y C 3.086 178.946 175.900 -0.067 0.000 1.129 117 Y CA 0.686 58.762 58.100 -0.040 0.000 1.161 117 Y CB -0.398 38.057 38.460 -0.008 0.000 0.997 117 Y HN 0.253 nan 8.280 nan 0.000 0.522 118 A N -0.236 122.612 122.820 0.047 0.000 1.898 118 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 118 A C 2.302 179.792 177.584 -0.156 0.000 1.181 118 A CA 1.300 53.311 52.037 -0.044 0.000 0.620 118 A CB -1.019 17.923 19.000 -0.097 0.000 0.819 118 A HN 0.482 nan 8.150 nan 0.000 0.442 119 L N -0.655 120.363 121.223 -0.341 0.000 2.017 119 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 119 L C 2.673 179.456 176.870 -0.145 0.000 1.073 119 L CA 1.563 56.205 54.840 -0.331 0.000 0.745 119 L CB -0.771 40.998 42.059 -0.484 0.000 0.894 119 L HN 0.480 nan 8.230 nan 0.000 0.432 120 G N -0.990 107.748 108.800 -0.103 0.000 2.440 120 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.218 120 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.218 120 G C 1.638 176.542 174.900 0.006 0.000 1.154 120 G CA 0.803 45.883 45.100 -0.034 0.000 0.767 120 G HN 0.556 nan 8.290 nan 0.000 0.552 121 A N 1.058 123.899 122.820 0.035 0.000 1.930 121 A HA 0.317 4.637 4.320 -0.000 0.000 0.217 121 A C 2.805 180.420 177.584 0.052 0.000 1.175 121 A CA 2.149 54.232 52.037 0.078 0.000 0.627 121 A CB -0.708 18.388 19.000 0.160 0.000 0.815 121 A HN 0.755 nan 8.150 nan 0.000 0.443 122 A N -0.121 122.699 122.820 0.001 0.000 1.898 122 A HA 0.193 4.513 4.320 -0.000 0.000 0.216 122 A C 2.496 180.075 177.584 -0.008 0.000 1.181 122 A CA 1.983 54.009 52.037 -0.018 0.000 0.620 122 A CB -0.973 17.989 19.000 -0.062 0.000 0.819 122 A HN 1.007 nan 8.150 nan 0.000 0.442 123 A N 0.015 122.826 122.820 -0.014 0.000 1.902 123 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 123 A C 1.781 179.369 177.584 0.006 0.000 1.181 123 A CA 1.802 53.836 52.037 -0.006 0.000 0.623 123 A CB -0.555 18.439 19.000 -0.011 0.000 0.818 123 A HN 0.464 nan 8.150 nan 0.000 0.443 124 D N -0.774 119.635 120.400 0.014 0.000 2.144 124 D HA -0.154 4.486 4.640 -0.000 0.000 0.199 124 D C 1.904 178.218 176.300 0.024 0.000 0.984 124 D CA 1.487 55.499 54.000 0.021 0.000 0.834 124 D CB -0.304 40.513 40.800 0.029 0.000 0.955 124 D HN 0.535 nan 8.370 nan 0.000 0.465 125 M N 0.178 119.796 119.600 0.031 0.000 2.132 125 M HA -0.112 4.368 4.480 -0.000 0.000 0.263 125 M C 2.088 178.401 176.300 0.021 0.000 1.065 125 M CA 1.191 56.512 55.300 0.035 0.000 1.122 125 M CB 0.070 32.702 32.600 0.053 0.000 1.365 125 M HN -0.088 nan 8.290 nan 0.000 0.411 126 I N -0.235 120.343 120.570 0.014 0.000 2.179 126 I HA -0.312 3.858 4.170 -0.000 0.000 0.242 126 I C 2.439 178.561 176.117 0.009 0.000 1.088 126 I CA 1.310 62.615 61.300 0.008 0.000 1.357 126 I CB -0.474 37.528 38.000 0.003 0.000 1.051 126 I HN 0.304 nan 8.210 nan 0.000 0.409 127 R N 0.582 121.087 120.500 0.009 0.000 2.096 127 R HA -0.088 4.252 4.340 -0.000 0.000 0.235 127 R C 2.278 178.584 176.300 0.009 0.000 1.127 127 R CA 1.395 57.500 56.100 0.009 0.000 0.968 127 R CB -0.663 29.642 30.300 0.009 0.000 0.861 127 R HN 0.425 nan 8.270 nan 0.000 0.440 128 G N -0.441 108.366 108.800 0.012 0.000 2.679 128 G HA2 0.027 3.987 3.960 -0.000 0.000 0.212 128 G HA3 0.027 3.987 3.960 -0.000 0.000 0.212 128 G C 0.907 175.813 174.900 0.011 0.000 1.137 128 G CA 0.597 45.704 45.100 0.011 0.000 0.787 128 G HN 0.500 nan 8.290 nan 0.000 0.534 129 G N -1.323 107.483 108.800 0.011 0.000 2.141 129 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.242 129 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.242 129 G C 1.112 176.019 174.900 0.011 0.000 0.982 129 G CA 0.456 45.561 45.100 0.009 0.000 0.662 129 G HN 1.086 nan 8.290 nan 0.000 0.527 130 G N -0.715 108.094 108.800 0.016 0.000 2.880 130 G HA2 0.683 4.643 3.960 -0.000 0.000 0.209 130 G HA3 0.683 4.643 3.960 -0.000 0.000 0.209 130 G C 0.530 175.441 174.900 0.018 0.000 1.157 130 G CA 1.769 46.880 45.100 0.020 0.000 0.779 130 G HN 1.909 nan 8.290 nan 0.000 0.539 131 A N -2.116 120.712 122.820 0.013 0.000 2.597 131 A HA 0.734 5.054 4.320 -0.000 0.000 0.292 131 A C 0.198 177.784 177.584 0.004 0.000 1.057 131 A CA 0.361 52.402 52.037 0.007 0.000 0.674 131 A CB 0.345 19.348 19.000 0.005 0.000 1.278 131 A HN 0.806 nan 8.150 nan 0.000 0.416 132 A N -0.237 122.584 122.820 0.001 0.000 2.026 132 A HA 0.602 4.922 4.320 -0.000 0.000 0.201 132 A C 0.712 178.295 177.584 -0.002 0.000 1.318 132 A CA 1.592 53.629 52.037 0.001 0.000 0.857 132 A CB 0.207 19.208 19.000 0.001 0.000 0.939 132 A HN 1.208 nan 8.150 nan 0.000 0.476 133 T N 0.250 114.801 114.554 -0.005 0.000 2.916 133 T HA 0.687 5.037 4.350 -0.000 0.000 0.298 133 T C -0.716 173.975 174.700 -0.015 0.000 1.031 133 T CA -0.172 61.924 62.100 -0.007 0.000 0.993 133 T CB 1.559 70.424 68.868 -0.005 0.000 1.045 133 T HN 0.257 nan 8.240 nan 0.000 0.454 134 M N 2.197 121.785 119.600 -0.019 0.000 2.664 134 M HA 0.580 5.060 4.480 -0.000 0.000 0.279 134 M C -1.567 174.713 176.300 -0.032 0.000 1.275 134 M CA -0.904 54.376 55.300 -0.034 0.000 0.829 134 M CB 2.425 34.996 32.600 -0.049 0.000 1.727 134 M HN 0.316 nan 8.290 nan 0.000 0.459 135 L N 1.340 122.534 121.223 -0.048 0.000 2.322 135 L HA 0.704 5.044 4.340 -0.000 0.000 0.281 135 L C -1.277 175.561 176.870 -0.053 0.000 1.014 135 L CA -0.875 53.944 54.840 -0.034 0.000 0.815 135 L CB 1.974 44.012 42.059 -0.035 0.000 1.247 135 L HN 0.360 nan 8.230 nan 0.000 0.421 136 V N 4.535 124.443 119.914 -0.011 0.000 2.409 136 V HA 0.373 4.493 4.120 -0.000 0.000 0.290 136 V C -0.573 175.588 176.094 0.111 0.000 1.017 136 V CA -0.591 61.703 62.300 -0.010 0.000 0.841 136 V CB 2.151 33.933 31.823 -0.068 0.000 1.003 136 V HN 0.436 nan 8.190 nan 0.000 0.426 137 V N 4.916 124.876 119.914 0.077 0.000 2.487 137 V HA 0.893 5.013 4.120 -0.000 0.000 0.298 137 V C 0.427 176.597 176.094 0.128 0.000 1.028 137 V CA 0.024 62.389 62.300 0.109 0.000 0.860 137 V CB 1.792 33.636 31.823 0.035 0.000 0.991 137 V HN 0.882 nan 8.190 nan 0.000 0.427 138 G N 3.473 112.374 108.800 0.168 0.000 2.332 138 G HA2 0.576 4.536 3.960 -0.000 0.000 0.310 138 G HA3 0.576 4.536 3.960 -0.000 0.000 0.310 138 G C -0.437 174.501 174.900 0.063 0.000 1.123 138 G CA -0.173 45.011 45.100 0.139 0.000 0.873 138 G HN 0.938 nan 8.290 nan 0.000 0.460 139 T N 0.572 115.154 114.554 0.047 0.000 2.933 139 T HA 0.598 4.948 4.350 -0.000 0.000 0.305 139 T C -1.541 173.175 174.700 0.026 0.000 1.092 139 T CA -0.549 61.573 62.100 0.037 0.000 1.008 139 T CB 2.119 70.998 68.868 0.017 0.000 1.102 139 T HN 0.491 nan 8.240 nan 0.000 0.469 140 E N 2.048 122.273 120.200 0.042 0.000 2.311 140 E HA 0.412 4.762 4.350 -0.000 0.000 0.281 140 E C -1.429 175.200 176.600 0.048 0.000 0.905 140 E CA -0.534 55.883 56.400 0.029 0.000 0.778 140 E CB 1.539 31.270 29.700 0.052 0.000 1.240 140 E HN 0.520 nan 8.360 nan 0.000 0.410 141 K N 5.457 125.874 120.400 0.029 0.000 2.606 141 K HA 0.294 4.614 4.320 -0.000 0.000 0.196 141 K C -0.120 176.552 176.600 0.121 0.000 1.048 141 K CA -0.058 56.278 56.287 0.082 0.000 1.017 141 K CB 0.126 32.706 32.500 0.133 0.000 1.413 141 K HN 0.592 nan 8.250 nan 0.000 0.568 142 L N 1.077 122.335 121.223 0.057 0.000 2.270 142 L HA -0.103 4.237 4.340 -0.000 0.000 0.210 142 L C 2.197 179.046 176.870 -0.034 0.000 1.104 142 L CA 0.808 55.673 54.840 0.041 0.000 0.804 142 L CB -0.136 41.923 42.059 0.001 0.000 0.937 142 L HN 0.612 nan 8.230 nan 0.000 0.450 143 S N 0.649 116.216 115.700 -0.222 0.000 2.381 143 S HA -0.175 4.295 4.470 -0.000 0.000 0.230 143 S C -0.487 173.976 174.600 -0.229 0.000 1.052 143 S CA 1.418 59.298 58.200 -0.534 0.000 1.068 143 S CB -2.119 60.381 63.200 -1.167 0.000 0.918 143 S HN 0.258 nan 8.310 nan 0.000 0.448 144 P HA 0.040 nan 4.420 nan 0.000 0.231 144 P C 1.206 178.510 177.300 0.006 0.000 1.158 144 P CA 1.449 64.514 63.100 -0.059 0.000 0.763 144 P CB -0.383 31.235 31.700 -0.137 0.000 0.805 145 T N -4.856 109.735 114.554 0.062 0.000 3.069 145 T HA 0.240 4.590 4.350 -0.000 0.000 0.252 145 T C 0.556 175.391 174.700 0.225 0.000 1.053 145 T CA -0.158 62.023 62.100 0.136 0.000 0.964 145 T CB -0.466 68.468 68.868 0.110 0.000 1.005 145 T HN -0.063 nan 8.240 nan 0.000 0.532 146 I N 2.664 123.313 120.570 0.131 0.000 2.395 146 I HA 0.289 4.459 4.170 -0.000 0.000 0.289 146 I C -0.191 175.820 176.117 -0.176 0.000 1.023 146 I CA -0.717 60.609 61.300 0.043 0.000 1.350 146 I CB 1.015 39.049 38.000 0.056 0.000 1.409 146 I HN 0.059 nan 8.210 nan 0.000 0.507 147 D N 7.626 127.735 120.400 -0.484 0.000 2.422 147 D HA 0.128 4.768 4.640 -0.000 0.000 0.227 147 D C 1.152 177.212 176.300 -0.400 0.000 1.190 147 D CA -0.509 52.904 54.000 -0.978 0.000 0.905 147 D CB 0.843 41.048 40.800 -0.991 0.000 1.034 147 D HN 0.518 nan 8.370 nan 0.000 0.507 148 M N 1.467 120.910 119.600 -0.262 0.000 2.426 148 M HA -0.174 4.306 4.480 -0.000 0.000 0.261 148 M C 1.334 177.587 176.300 -0.080 0.000 1.068 148 M CA 1.569 56.815 55.300 -0.090 0.000 1.066 148 M CB -0.878 31.708 32.600 -0.024 0.000 1.399 148 M HN 0.317 nan 8.290 nan 0.000 0.449 149 Y N 0.305 120.522 120.300 -0.139 0.000 2.524 149 Y HA 0.183 4.733 4.550 -0.000 0.000 0.266 149 Y C 1.394 177.249 175.900 -0.075 0.000 1.180 149 Y CA 0.275 58.327 58.100 -0.080 0.000 1.244 149 Y CB -0.856 37.560 38.460 -0.075 0.000 1.125 149 Y HN 0.441 nan 8.280 nan 0.000 0.524 150 D N 0.301 120.636 120.400 -0.107 0.000 2.178 150 D HA -0.010 4.630 4.640 -0.000 0.000 0.202 150 D C 2.066 178.353 176.300 -0.021 0.000 0.974 150 D CA 2.564 56.516 54.000 -0.079 0.000 0.841 150 D CB 0.134 40.870 40.800 -0.106 0.000 0.953 150 D HN 0.564 nan 8.370 nan 0.000 0.478 151 R N -1.774 118.732 120.500 0.011 0.000 4.021 151 R HA -0.199 4.141 4.340 -0.000 0.000 0.448 151 R C 1.673 178.080 176.300 0.179 0.000 0.916 151 R CA 2.308 58.492 56.100 0.141 0.000 1.618 151 R CB -3.088 27.280 30.300 0.113 0.000 2.271 151 R HN 0.474 nan 8.270 nan 0.000 0.507 152 G N -0.395 108.412 108.800 0.011 0.000 2.921 152 G HA2 0.288 4.248 3.960 -0.000 0.000 0.213 152 G HA3 0.288 4.248 3.960 -0.000 0.000 0.213 152 G C 0.813 175.584 174.900 -0.216 0.000 1.143 152 G CA 1.245 46.355 45.100 0.018 0.000 0.764 152 G HN 1.367 nan 8.290 nan 0.000 0.542 153 N N -1.498 116.917 118.700 -0.474 0.000 1.899 153 N HA -0.098 4.642 4.740 -0.000 0.000 0.223 153 N C 1.510 176.651 175.510 -0.615 0.000 1.411 153 N CA 0.549 53.236 53.050 -0.605 0.000 0.737 153 N CB -1.180 37.235 38.487 -0.121 0.000 1.100 153 N HN 0.149 nan 8.380 nan 0.000 0.527 154 C N 0.019 119.006 119.300 -0.522 0.000 2.409 154 C HA 0.123 4.583 4.460 -0.000 0.000 0.288 154 C C 1.598 176.521 174.990 -0.113 0.000 1.395 154 C CA 0.254 59.152 59.018 -0.200 0.000 1.792 154 C CB -2.112 25.588 27.740 -0.067 0.000 1.847 154 C HN 0.464 nan 8.230 nan 0.000 0.534 155 F N -1.222 118.768 119.950 0.067 0.000 2.695 155 F HA 0.514 5.041 4.527 -0.000 0.000 0.303 155 F C 1.653 177.448 175.800 -0.008 0.000 1.091 155 F CA -1.010 57.015 58.000 0.042 0.000 1.300 155 F CB -0.860 38.156 39.000 0.026 0.000 1.071 155 F HN 0.015 nan 8.300 nan 0.000 0.578 156 I N 0.444 120.863 120.570 -0.251 0.000 2.368 156 I HA 0.061 4.231 4.170 -0.000 0.000 0.238 156 I C 0.870 176.811 176.117 -0.293 0.000 1.076 156 I CA 0.291 61.399 61.300 -0.320 0.000 1.397 156 I CB -0.914 36.629 38.000 -0.760 0.000 1.141 156 I HN -0.067 nan 8.210 nan 0.000 0.430 157 F N 1.048 121.035 119.950 0.060 0.000 2.410 157 F HA 0.477 5.004 4.527 -0.000 0.000 0.334 157 F C 0.583 176.481 175.800 0.163 0.000 1.134 157 F CA -0.280 57.772 58.000 0.087 0.000 1.227 157 F CB 0.522 39.552 39.000 0.049 0.000 1.194 157 F HN 0.085 nan 8.300 nan 0.000 0.571 158 A N 1.183 124.207 122.820 0.340 0.000 2.588 158 A HA 0.618 4.938 4.320 -0.000 0.000 0.290 158 A C -1.591 176.107 177.584 0.191 0.000 1.136 158 A CA -0.973 51.251 52.037 0.312 0.000 0.681 158 A CB 1.258 20.433 19.000 0.293 0.000 1.282 158 A HN 0.574 nan 8.150 nan 0.000 0.421 159 D N -0.748 119.758 120.400 0.177 0.000 2.442 159 D HA 0.737 5.377 4.640 -0.000 0.000 0.254 159 D C 0.270 176.640 176.300 0.117 0.000 1.069 159 D CA 0.761 54.836 54.000 0.124 0.000 1.017 159 D CB 1.690 42.555 40.800 0.108 0.000 1.172 159 D HN 1.452 nan 8.370 nan 0.000 0.561 160 G N -1.506 107.364 108.800 0.116 0.000 2.353 160 G HA2 0.574 4.533 3.960 -0.000 0.000 0.308 160 G HA3 0.574 4.533 3.960 -0.000 0.000 0.308 160 G C -2.013 172.959 174.900 0.120 0.000 1.418 160 G CA -0.193 44.970 45.100 0.106 0.000 0.966 160 G HN 0.692 nan 8.290 nan 0.000 0.638 161 A N -0.984 121.920 122.820 0.140 0.000 2.547 161 A HA 1.125 5.445 4.320 -0.000 0.000 0.297 161 A C -0.293 177.339 177.584 0.080 0.000 1.056 161 A CA 0.398 52.501 52.037 0.109 0.000 0.688 161 A CB 1.451 20.529 19.000 0.129 0.000 1.282 161 A HN 2.640 nan 8.150 nan 0.000 0.400 162 A N 0.456 123.292 122.820 0.027 0.000 2.488 162 A HA 0.939 5.259 4.320 -0.000 0.000 0.298 162 A C -0.392 177.201 177.584 0.014 0.000 1.044 162 A CA 0.160 52.197 52.037 -0.000 0.000 0.693 162 A CB 1.244 20.199 19.000 -0.074 0.000 1.272 162 A HN 2.543 nan 8.150 nan 0.000 0.402 163 A N 0.923 123.769 122.820 0.042 0.000 2.380 163 A HA 0.901 5.221 4.320 -0.000 0.000 0.315 163 A C -0.320 177.319 177.584 0.092 0.000 1.101 163 A CA -0.128 51.959 52.037 0.085 0.000 0.771 163 A CB 1.473 20.507 19.000 0.056 0.000 1.287 163 A HN 2.268 nan 8.150 nan 0.000 0.436 164 V N -0.731 119.266 119.914 0.139 0.000 2.823 164 V HA 0.814 4.934 4.120 -0.000 0.000 0.312 164 V C -0.561 175.576 176.094 0.072 0.000 1.072 164 V CA -0.802 61.569 62.300 0.118 0.000 0.937 164 V CB 1.301 33.240 31.823 0.194 0.000 1.013 164 V HN 0.682 nan 8.190 nan 0.000 0.430 165 V N 4.206 124.149 119.914 0.048 0.000 2.432 165 V HA 0.507 4.627 4.120 -0.000 0.000 0.275 165 V C 0.056 176.164 176.094 0.023 0.000 1.043 165 V CA -0.273 62.042 62.300 0.025 0.000 0.925 165 V CB 1.451 33.285 31.823 0.019 0.000 0.985 165 V HN 0.789 nan 8.190 nan 0.000 0.466 166 V N 4.317 124.237 119.914 0.009 0.000 2.459 166 V HA 0.976 5.096 4.120 -0.000 0.000 0.295 166 V C 0.533 176.627 176.094 0.000 0.000 1.029 166 V CA 0.101 62.403 62.300 0.004 0.000 0.874 166 V CB 1.228 33.044 31.823 -0.012 0.000 0.985 166 V HN 1.063 nan 8.190 nan 0.000 0.438 167 G N 2.765 111.567 108.800 0.004 0.000 2.606 167 G HA2 0.494 4.453 3.960 -0.000 0.000 0.300 167 G HA3 0.494 4.453 3.960 -0.000 0.000 0.300 167 G C -1.289 173.614 174.900 0.005 0.000 1.360 167 G CA -0.629 44.473 45.100 0.003 0.000 0.783 167 G HN 0.648 nan 8.290 nan 0.000 0.484 168 E N -0.275 119.928 120.200 0.005 0.000 2.392 168 E HA 0.456 4.806 4.350 -0.000 0.000 0.264 168 E C 0.016 176.620 176.600 0.007 0.000 1.024 168 E CA 0.133 56.536 56.400 0.006 0.000 0.903 168 E CB 0.512 30.215 29.700 0.005 0.000 0.963 168 E HN 0.605 nan 8.360 nan 0.000 0.432 169 T N 1.094 115.653 114.554 0.008 0.000 2.896 169 T HA 0.352 4.702 4.350 -0.000 0.000 0.297 169 T C -2.209 172.496 174.700 0.008 0.000 1.108 169 T CA -1.643 60.462 62.100 0.009 0.000 1.004 169 T CB 1.513 70.388 68.868 0.011 0.000 1.159 169 T HN 0.205 nan 8.240 nan 0.000 0.499 170 P HA 0.145 nan 4.420 nan 0.000 0.217 170 P C 0.344 177.649 177.300 0.007 0.000 1.150 170 P CA 1.368 64.472 63.100 0.007 0.000 0.832 170 P CB -0.080 31.624 31.700 0.007 0.000 0.787 171 F N -1.119 118.836 119.950 0.008 0.000 2.541 171 F HA 0.649 5.176 4.527 -0.000 0.000 0.331 171 F C 0.507 176.313 175.800 0.010 0.000 1.057 171 F CA -1.413 56.592 58.000 0.009 0.000 0.975 171 F CB -0.007 38.998 39.000 0.009 0.000 1.246 171 F HN -0.302 nan 8.300 nan 0.000 0.484 172 Q N 1.635 121.440 119.800 0.010 0.000 2.271 172 Q HA 0.455 4.795 4.340 -0.000 0.000 0.273 172 Q C 0.907 176.915 176.000 0.013 0.000 1.051 172 Q CA 0.661 56.470 55.803 0.010 0.000 0.901 172 Q CB 1.099 29.843 28.738 0.010 0.000 1.174 172 Q HN 1.022 nan 8.270 nan 0.000 0.385 173 G N 4.466 113.275 108.800 0.015 0.000 2.850 173 G HA2 0.187 4.147 3.960 -0.000 0.000 0.211 173 G HA3 0.187 4.147 3.960 -0.000 0.000 0.211 173 G C -0.079 174.834 174.900 0.022 0.000 1.124 173 G CA -0.116 44.996 45.100 0.019 0.000 0.769 173 G HN 0.559 nan 8.290 nan 0.000 0.535 174 I N 1.896 122.476 120.570 0.016 0.000 2.410 174 I HA 0.400 4.569 4.170 -0.000 0.000 0.286 174 I C 0.754 176.878 176.117 0.012 0.000 1.009 174 I CA -1.244 60.064 61.300 0.014 0.000 1.111 174 I CB 0.703 38.705 38.000 0.004 0.000 1.262 174 I HN -0.019 nan 8.210 nan 0.000 0.443 175 G N 6.832 115.642 108.800 0.016 0.000 2.616 175 G HA2 0.510 4.470 3.960 -0.000 0.000 0.268 175 G HA3 0.510 4.470 3.960 -0.000 0.000 0.268 175 G C -2.660 172.246 174.900 0.010 0.000 1.213 175 G CA -0.937 44.172 45.100 0.014 0.000 0.926 175 G HN 0.333 nan 8.290 nan 0.000 0.523 176 P HA 0.154 nan 4.420 nan 0.000 0.266 176 P C 0.094 177.399 177.300 0.008 0.000 1.195 176 P CA 0.172 63.278 63.100 0.010 0.000 0.768 176 P CB 0.490 32.198 31.700 0.013 0.000 0.838 177 T N 1.864 116.420 114.554 0.003 0.000 2.884 177 T HA 0.290 4.639 4.350 -0.000 0.000 0.298 177 T C 0.031 174.731 174.700 0.000 0.000 0.998 177 T CA -0.215 61.878 62.100 -0.012 0.000 1.124 177 T CB 0.314 69.167 68.868 -0.025 0.000 0.931 177 T HN 0.040 nan 8.240 nan 0.000 0.531 178 V N 2.490 122.406 119.914 0.004 0.000 2.407 178 V HA 0.792 4.912 4.120 -0.000 0.000 0.291 178 V C -0.039 176.089 176.094 0.057 0.000 1.018 178 V CA -0.545 61.788 62.300 0.055 0.000 0.842 178 V CB 1.059 32.932 31.823 0.082 0.000 0.996 178 V HN 1.174 nan 8.190 nan 0.000 0.426 179 A N 3.624 126.451 122.820 0.013 0.000 2.602 179 A HA 1.069 5.388 4.320 -0.000 0.000 0.290 179 A C -0.167 177.185 177.584 -0.387 0.000 1.114 179 A CA -0.023 51.872 52.037 -0.235 0.000 0.683 179 A CB 2.124 20.844 19.000 -0.468 0.000 1.281 179 A HN 1.494 nan 8.150 nan 0.000 0.416 180 G N -1.071 107.120 108.800 -1.015 0.000 2.428 180 G HA2 0.825 4.784 3.960 -0.000 0.000 0.305 180 G HA3 0.825 4.784 3.960 -0.000 0.000 0.305 180 G C -0.606 173.932 174.900 -0.603 0.000 1.260 180 G CA 0.800 45.478 45.100 -0.703 0.000 0.853 180 G HN 2.353 nan 8.290 nan 0.000 0.480 181 S N -1.479 114.156 115.700 -0.108 0.000 2.669 181 S HA 0.667 5.137 4.470 -0.000 0.000 0.266 181 S C -2.396 172.324 174.600 0.200 0.000 1.149 181 S CA -0.352 57.917 58.200 0.115 0.000 0.842 181 S CB 2.266 65.486 63.200 0.033 0.000 1.160 181 S HN 0.993 nan 8.310 nan 0.000 0.487 182 D N -0.434 120.021 120.400 0.092 0.000 2.381 182 D HA 0.437 5.076 4.640 -0.000 0.000 0.245 182 D C 0.978 177.242 176.300 -0.059 0.000 1.297 182 D CA 0.094 54.114 54.000 0.032 0.000 0.931 182 D CB 0.696 41.499 40.800 0.005 0.000 1.334 182 D HN 0.774 nan 8.370 nan 0.000 0.535 183 G N 1.569 110.353 108.800 -0.026 0.000 2.509 183 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.218 183 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.218 183 G C 1.158 176.032 174.900 -0.043 0.000 1.124 183 G CA 0.345 45.421 45.100 -0.041 0.000 0.776 183 G HN 0.392 nan 8.290 nan 0.000 0.547 184 E N 0.505 120.686 120.200 -0.032 0.000 2.265 184 E HA -0.094 4.256 4.350 -0.000 0.000 0.196 184 E C 1.719 178.291 176.600 -0.047 0.000 0.996 184 E CA 0.739 57.124 56.400 -0.025 0.000 0.832 184 E CB 0.003 29.702 29.700 -0.003 0.000 0.756 184 E HN 0.593 nan 8.360 nan 0.000 0.491 185 Q N -0.570 119.176 119.800 -0.091 0.000 2.175 185 Q HA 0.331 4.671 4.340 -0.000 0.000 0.225 185 Q C 1.478 177.402 176.000 -0.127 0.000 0.837 185 Q CA 0.029 55.760 55.803 -0.121 0.000 1.032 185 Q CB 0.874 29.487 28.738 -0.208 0.000 1.137 185 Q HN 0.120 nan 8.270 nan 0.000 0.483 186 A N 1.248 124.011 122.820 -0.095 0.000 1.997 186 A HA -0.309 4.011 4.320 -0.000 0.000 0.221 186 A C 1.855 179.401 177.584 -0.064 0.000 1.172 186 A CA 2.288 54.276 52.037 -0.081 0.000 0.645 186 A CB -0.957 18.008 19.000 -0.059 0.000 0.813 186 A HN 0.615 nan 8.150 nan 0.000 0.454 187 D N -0.645 119.725 120.400 -0.051 0.000 2.269 187 D HA 0.220 4.860 4.640 -0.000 0.000 0.208 187 D C 2.118 178.406 176.300 -0.021 0.000 0.963 187 D CA 1.634 55.614 54.000 -0.033 0.000 0.864 187 D CB -0.677 40.110 40.800 -0.023 0.000 0.936 187 D HN 0.799 nan 8.370 nan 0.000 0.505 188 A N -0.205 122.597 122.820 -0.031 0.000 1.997 188 A HA 0.167 4.487 4.320 -0.000 0.000 0.221 188 A C 1.194 178.799 177.584 0.035 0.000 1.172 188 A CA 1.050 53.086 52.037 -0.001 0.000 0.645 188 A CB -0.232 18.747 19.000 -0.033 0.000 0.813 188 A HN 0.630 nan 8.150 nan 0.000 0.454 189 I N -0.339 120.240 120.570 0.015 0.000 2.540 189 I HA 0.359 4.529 4.170 -0.000 0.000 0.280 189 I C -0.435 175.675 176.117 -0.011 0.000 1.083 189 I CA -0.540 60.785 61.300 0.042 0.000 1.080 189 I CB 1.423 39.469 38.000 0.076 0.000 1.205 189 I HN 0.464 nan 8.210 nan 0.000 0.459 190 R N 4.090 124.576 120.500 -0.024 0.000 2.734 190 R HA 0.506 4.846 4.340 -0.000 0.000 0.271 190 R C -1.441 174.810 176.300 -0.083 0.000 1.021 190 R CA -1.002 55.064 56.100 -0.057 0.000 0.893 190 R CB 1.928 32.197 30.300 -0.051 0.000 1.244 190 R HN 0.468 nan 8.270 nan 0.000 0.464 191 Q N 1.311 121.038 119.800 -0.122 0.000 2.294 191 Q HA 0.073 4.413 4.340 -0.000 0.000 0.257 191 Q C -0.152 175.741 176.000 -0.178 0.000 0.955 191 Q CA -0.314 55.377 55.803 -0.186 0.000 0.936 191 Q CB 1.324 29.892 28.738 -0.284 0.000 1.188 191 Q HN 0.746 nan 8.270 nan 0.000 0.420 192 D N 4.146 124.455 120.400 -0.151 0.000 2.144 192 D HA -0.123 4.517 4.640 -0.000 0.000 0.199 192 D C 0.266 176.476 176.300 -0.149 0.000 0.984 192 D CA 1.183 55.113 54.000 -0.116 0.000 0.834 192 D CB 0.182 40.944 40.800 -0.063 0.000 0.955 192 D HN 0.350 nan 8.370 nan 0.000 0.465 193 I N 1.869 122.295 120.570 -0.239 0.000 2.406 193 I HA 0.209 4.379 4.170 -0.000 0.000 0.290 193 I C -0.421 175.501 176.117 -0.325 0.000 0.999 193 I CA -1.466 59.699 61.300 -0.225 0.000 1.124 193 I CB 1.211 39.085 38.000 -0.209 0.000 1.289 193 I HN 0.019 nan 8.210 nan 0.000 0.441 194 D N 3.326 123.606 120.400 -0.201 0.000 2.362 194 D HA 0.009 4.649 4.640 -0.000 0.000 0.242 194 D C 0.806 177.042 176.300 -0.107 0.000 1.132 194 D CA -0.143 53.735 54.000 -0.203 0.000 0.907 194 D CB 0.701 41.461 40.800 -0.066 0.000 1.195 194 D HN 0.497 nan 8.370 nan 0.000 0.429 195 W N 0.874 122.200 121.300 0.044 0.000 2.342 195 W HA -0.147 4.512 4.660 -0.000 0.000 0.297 195 W C 1.732 178.316 176.519 0.108 0.000 1.213 195 W CA -0.336 57.064 57.345 0.092 0.000 1.251 195 W CB -0.170 29.328 29.460 0.064 0.000 1.136 195 W HN 0.405 nan 8.180 nan 0.000 0.526 196 I N -0.168 120.566 120.570 0.273 0.000 2.286 196 I HA -0.195 3.975 4.170 -0.000 0.000 0.245 196 I C 2.220 178.405 176.117 0.114 0.000 1.104 196 I CA 1.520 62.915 61.300 0.157 0.000 1.397 196 I CB -1.748 36.312 38.000 0.100 0.000 1.072 196 I HN -0.070 nan 8.210 nan 0.000 0.417 197 T N 1.485 116.103 114.554 0.106 0.000 2.720 197 T HA -0.215 4.135 4.350 -0.000 0.000 0.268 197 T C 1.758 176.530 174.700 0.121 0.000 1.037 197 T CA 1.438 63.585 62.100 0.079 0.000 1.144 197 T CB -0.492 68.409 68.868 0.055 0.000 0.864 197 T HN 0.226 nan 8.240 nan 0.000 0.444 198 F N 2.438 122.400 119.950 0.021 0.000 2.102 198 F HA 0.008 4.535 4.527 -0.000 0.000 0.298 198 F C 2.434 178.263 175.800 0.048 0.000 1.105 198 F CA 0.849 58.867 58.000 0.030 0.000 1.239 198 F CB -0.924 38.114 39.000 0.063 0.000 0.991 198 F HN 0.146 nan 8.300 nan 0.000 0.474 199 A N -0.183 122.596 122.820 -0.069 0.000 2.024 199 A HA -0.220 4.099 4.320 -0.000 0.000 0.220 199 A C 1.996 179.474 177.584 -0.177 0.000 1.164 199 A CA 1.787 53.706 52.037 -0.196 0.000 0.643 199 A CB -0.749 18.234 19.000 -0.028 0.000 0.806 199 A HN 0.673 nan 8.150 nan 0.000 0.451 200 Q N -1.263 118.479 119.800 -0.097 0.000 2.360 200 Q HA 0.103 4.443 4.340 -0.000 0.000 0.202 200 Q C 0.178 176.129 176.000 -0.082 0.000 0.915 200 Q CA 0.539 56.298 55.803 -0.072 0.000 0.943 200 Q CB 0.198 28.920 28.738 -0.027 0.000 1.064 200 Q HN 0.804 nan 8.270 nan 0.000 0.511 201 N N 0.095 118.720 118.700 -0.125 0.000 2.778 201 N HA 0.155 4.894 4.740 -0.000 0.000 0.213 201 N C -0.750 174.652 175.510 -0.180 0.000 1.647 201 N CA -0.445 52.550 53.050 -0.092 0.000 1.354 201 N CB 0.441 38.923 38.487 -0.007 0.000 0.851 201 N HN -0.038 nan 8.380 nan 0.000 0.840 202 R N 0.066 120.401 120.500 -0.275 0.000 2.837 202 R HA 0.745 5.085 4.340 -0.000 0.000 0.271 202 R C -3.118 172.639 176.300 -0.906 0.000 0.993 202 R CA -1.657 53.891 56.100 -0.921 0.000 0.931 202 R CB 1.147 30.903 30.300 -0.907 0.000 1.206 202 R HN 0.049 nan 8.270 nan 0.000 0.474 203 P HA 0.259 nan 4.420 nan 0.000 0.275 203 P C -1.345 175.441 177.300 -0.857 0.000 1.228 203 P CA -0.126 62.481 63.100 -0.821 0.000 0.786 203 P CB 0.359 31.440 31.700 -1.030 0.000 0.927 204 F N -0.192 119.589 119.950 -0.281 0.000 2.626 204 F HA 0.365 4.892 4.527 -0.000 0.000 0.311 204 F C -0.260 175.438 175.800 -0.170 0.000 1.088 204 F CA -1.139 56.749 58.000 -0.186 0.000 0.949 204 F CB 1.289 40.215 39.000 -0.124 0.000 1.322 204 F HN -0.020 nan 8.300 nan 0.000 0.461 205 V N 4.152 124.123 119.914 0.096 0.000 2.530 205 V HA 0.543 4.663 4.120 -0.000 0.000 0.282 205 V C -0.629 175.481 176.094 0.027 0.000 1.048 205 V CA -0.279 62.002 62.300 -0.033 0.000 0.997 205 V CB 0.521 32.232 31.823 -0.187 0.000 0.987 205 V HN 0.566 nan 8.190 nan 0.000 0.477 206 R N 5.522 126.035 120.500 0.021 0.000 2.637 206 R HA 0.651 4.991 4.340 -0.000 0.000 0.291 206 R C -1.236 175.123 176.300 0.099 0.000 0.963 206 R CA -0.789 55.345 56.100 0.057 0.000 0.901 206 R CB 1.699 32.017 30.300 0.030 0.000 1.160 206 R HN 0.671 nan 8.270 nan 0.000 0.457 207 L N 1.332 122.634 121.223 0.132 0.000 2.409 207 L HA 0.413 4.753 4.340 -0.000 0.000 0.272 207 L C -0.463 176.477 176.870 0.115 0.000 0.980 207 L CA -0.129 54.809 54.840 0.164 0.000 0.826 207 L CB 1.936 44.142 42.059 0.246 0.000 1.268 207 L HN 0.409 nan 8.230 nan 0.000 0.407 208 E N 4.172 124.437 120.200 0.109 0.000 2.280 208 E HA 0.237 4.587 4.350 -0.000 0.000 0.279 208 E C 1.295 177.974 176.600 0.131 0.000 1.325 208 E CA 0.361 56.820 56.400 0.098 0.000 1.486 208 E CB 0.663 30.407 29.700 0.074 0.000 1.466 208 E HN 0.955 nan 8.360 nan 0.000 0.473 209 G N 3.102 111.989 108.800 0.145 0.000 2.783 209 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.225 209 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.225 209 G C -0.841 174.196 174.900 0.228 0.000 1.191 209 G CA 0.810 46.022 45.100 0.187 0.000 0.774 209 G HN 0.380 nan 8.290 nan 0.000 0.632 210 P HA -0.061 nan 4.420 nan 0.000 0.215 210 P C 2.289 179.715 177.300 0.210 0.000 1.157 210 P CA 2.244 65.438 63.100 0.158 0.000 0.874 210 P CB -0.284 31.468 31.700 0.087 0.000 0.790 211 A N -0.758 122.165 122.820 0.172 0.000 1.883 211 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 211 A C 2.346 180.079 177.584 0.248 0.000 1.186 211 A CA 2.045 54.184 52.037 0.170 0.000 0.624 211 A CB -1.716 17.347 19.000 0.105 0.000 0.822 211 A HN 0.041 nan 8.150 nan 0.000 0.444 212 V N -1.473 118.599 119.914 0.265 0.000 2.358 212 V HA -0.205 3.914 4.120 -0.000 0.000 0.246 212 V C 2.241 178.574 176.094 0.399 0.000 1.047 212 V CA 1.919 64.432 62.300 0.355 0.000 1.035 212 V CB -0.948 31.068 31.823 0.322 0.000 0.658 212 V HN 0.620 nan 8.190 nan 0.000 0.452 213 F N 1.241 121.314 119.950 0.205 0.000 2.065 213 F HA -0.260 4.267 4.527 -0.000 0.000 0.298 213 F C 2.706 178.572 175.800 0.109 0.000 1.112 213 F CA 1.992 60.078 58.000 0.143 0.000 1.212 213 F CB -0.126 38.934 39.000 0.100 0.000 0.975 213 F HN -0.013 nan 8.300 nan 0.000 0.476 214 R N -0.893 119.893 120.500 0.477 0.000 2.070 214 R HA -0.246 4.094 4.340 -0.000 0.000 0.233 214 R C 2.020 178.453 176.300 0.220 0.000 1.137 214 R CA 1.922 58.217 56.100 0.325 0.000 0.945 214 R CB -1.349 29.100 30.300 0.247 0.000 0.845 214 R HN 0.519 nan 8.270 nan 0.000 0.430 215 W N 1.709 123.050 121.300 0.069 0.000 2.298 215 W HA -0.302 4.358 4.660 -0.000 0.000 0.328 215 W C 2.403 178.883 176.519 -0.066 0.000 1.259 215 W CA 2.296 59.655 57.345 0.023 0.000 1.251 215 W CB -0.748 28.750 29.460 0.063 0.000 1.161 215 W HN 0.144 nan 8.180 nan 0.000 0.466 216 A N 0.769 123.466 122.820 -0.205 0.000 1.851 216 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 216 A C 2.188 179.412 177.584 -0.600 0.000 1.195 216 A CA 3.285 54.889 52.037 -0.721 0.000 0.622 216 A CB -1.784 16.736 19.000 -0.800 0.000 0.831 216 A HN 0.646 nan 8.150 nan 0.000 0.444 217 A N -1.679 120.891 122.820 -0.417 0.000 1.903 217 A HA -0.027 4.293 4.320 -0.000 0.000 0.219 217 A C 2.368 179.819 177.584 -0.222 0.000 1.191 217 A CA 2.941 54.794 52.037 -0.306 0.000 0.638 217 A CB -1.343 17.544 19.000 -0.187 0.000 0.823 217 A HN 1.343 nan 8.150 nan 0.000 0.451 218 F N -1.013 118.830 119.950 -0.179 0.000 2.569 218 F HA 0.162 4.689 4.527 -0.000 0.000 0.295 218 F C 2.184 177.848 175.800 -0.226 0.000 1.115 218 F CA 1.427 59.339 58.000 -0.146 0.000 1.450 218 F CB -0.297 38.669 39.000 -0.055 0.000 1.107 218 F HN 0.234 nan 8.300 nan 0.000 0.563 219 K N -1.185 118.982 120.400 -0.389 0.000 2.367 219 K HA 0.194 4.514 4.320 -0.000 0.000 0.195 219 K C 1.659 177.930 176.600 -0.548 0.000 1.060 219 K CA 0.343 56.349 56.287 -0.469 0.000 1.022 219 K CB 0.149 32.274 32.500 -0.625 0.000 0.894 219 K HN 0.396 nan 8.250 nan 0.000 0.540 220 M N 0.393 119.643 119.600 -0.582 0.000 2.492 220 M HA 0.033 4.513 4.480 -0.000 0.000 0.262 220 M C 1.912 178.029 176.300 -0.306 0.000 1.090 220 M CA 0.807 55.810 55.300 -0.495 0.000 1.110 220 M CB -1.111 31.182 32.600 -0.512 0.000 1.407 220 M HN 0.137 nan 8.290 nan 0.000 0.470 221 G N 0.218 108.858 108.800 -0.266 0.000 2.402 221 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.216 221 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.216 221 G C 1.260 176.051 174.900 -0.181 0.000 1.162 221 G CA 1.138 46.119 45.100 -0.198 0.000 0.777 221 G HN 0.448 nan 8.290 nan 0.000 0.539 222 D N -0.393 119.890 120.400 -0.194 0.000 2.144 222 D HA -0.086 4.554 4.640 -0.000 0.000 0.200 222 D C 2.580 178.783 176.300 -0.163 0.000 0.978 222 D CA 0.814 54.719 54.000 -0.158 0.000 0.833 222 D CB 0.047 40.755 40.800 -0.154 0.000 0.961 222 D HN 0.140 nan 8.370 nan 0.000 0.470 223 V N 0.086 119.854 119.914 -0.243 0.000 2.427 223 V HA -0.078 4.042 4.120 -0.000 0.000 0.248 223 V C 2.477 178.504 176.094 -0.111 0.000 1.051 223 V CA 1.762 63.928 62.300 -0.223 0.000 1.048 223 V CB -0.887 30.683 31.823 -0.421 0.000 0.666 223 V HN 0.386 nan 8.190 nan 0.000 0.456 224 G N -0.188 108.541 108.800 -0.119 0.000 2.418 224 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.217 224 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.217 224 G C 1.772 176.626 174.900 -0.077 0.000 1.158 224 G CA 0.630 45.682 45.100 -0.081 0.000 0.771 224 G HN 0.413 nan 8.290 nan 0.000 0.545 225 R N -0.166 120.279 120.500 -0.091 0.000 2.096 225 R HA 0.047 4.387 4.340 -0.000 0.000 0.235 225 R C 2.818 179.091 176.300 -0.044 0.000 1.127 225 R CA 0.946 57.003 56.100 -0.072 0.000 0.968 225 R CB -0.222 30.033 30.300 -0.075 0.000 0.861 225 R HN 0.254 nan 8.270 nan 0.000 0.440 226 R N 0.041 120.518 120.500 -0.038 0.000 2.092 226 R HA -0.058 4.282 4.340 -0.000 0.000 0.231 226 R C 2.280 178.581 176.300 0.000 0.000 1.119 226 R CA 1.309 57.401 56.100 -0.012 0.000 0.970 226 R CB -0.274 30.028 30.300 0.003 0.000 0.864 226 R HN 0.197 nan 8.270 nan 0.000 0.440 227 A N 0.928 123.749 122.820 0.002 0.000 1.930 227 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 227 A C 2.147 179.735 177.584 0.006 0.000 1.175 227 A CA 1.237 53.282 52.037 0.014 0.000 0.627 227 A CB -0.319 18.698 19.000 0.028 0.000 0.815 227 A HN 0.177 nan 8.150 nan 0.000 0.443 228 M N -1.252 118.343 119.600 -0.008 0.000 2.156 228 M HA -0.124 4.356 4.480 -0.000 0.000 0.264 228 M C 1.807 178.101 176.300 -0.010 0.000 1.067 228 M CA 1.859 57.151 55.300 -0.013 0.000 1.131 228 M CB -0.565 32.015 32.600 -0.032 0.000 1.368 228 M HN 0.382 nan 8.290 nan 0.000 0.416 229 D N 0.641 121.033 120.400 -0.013 0.000 2.104 229 D HA -0.115 4.525 4.640 -0.000 0.000 0.194 229 D C 1.921 178.220 176.300 -0.002 0.000 0.994 229 D CA 1.690 55.685 54.000 -0.009 0.000 0.830 229 D CB 0.094 40.888 40.800 -0.010 0.000 0.959 229 D HN 0.317 nan 8.370 nan 0.000 0.452 230 A N 0.098 122.919 122.820 0.003 0.000 2.015 230 A HA 0.079 4.399 4.320 -0.000 0.000 0.219 230 A C 2.063 179.652 177.584 0.007 0.000 1.163 230 A CA 1.610 53.652 52.037 0.008 0.000 0.646 230 A CB -0.432 18.576 19.000 0.013 0.000 0.806 230 A HN 0.260 nan 8.150 nan 0.000 0.448 231 A N -1.573 121.251 122.820 0.006 0.000 2.251 231 A HA 0.432 4.752 4.320 -0.000 0.000 0.209 231 A C 1.662 179.249 177.584 0.004 0.000 1.187 231 A CA 1.001 53.043 52.037 0.007 0.000 0.823 231 A CB -0.949 18.057 19.000 0.011 0.000 0.846 231 A HN 1.801 nan 8.150 nan 0.000 0.486 232 G N -0.467 108.334 108.800 0.001 0.000 2.249 232 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.273 232 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.273 232 G C 0.262 175.160 174.900 -0.003 0.000 1.036 232 G CA 0.740 45.839 45.100 -0.001 0.000 0.824 232 G HN 1.772 nan 8.290 nan 0.000 0.504 233 V N -3.924 115.987 119.914 -0.005 0.000 2.815 233 V HA 0.923 5.043 4.120 -0.000 0.000 0.314 233 V C 0.255 176.340 176.094 -0.016 0.000 1.064 233 V CA -1.844 60.451 62.300 -0.008 0.000 0.952 233 V CB 1.703 33.523 31.823 -0.005 0.000 1.020 233 V HN 0.359 nan 8.190 nan 0.000 0.439 234 R N 2.455 122.943 120.500 -0.019 0.000 2.598 234 R HA 0.473 4.813 4.340 -0.000 0.000 0.279 234 R C -1.982 174.296 176.300 -0.036 0.000 0.984 234 R CA -1.755 54.329 56.100 -0.027 0.000 0.999 234 R CB 1.397 31.683 30.300 -0.023 0.000 1.114 234 R HN 0.467 nan 8.270 nan 0.000 0.493 235 P HA -0.254 nan 4.420 nan 0.000 0.216 235 P C 0.351 177.615 177.300 -0.059 0.000 1.154 235 P CA 1.493 64.552 63.100 -0.069 0.000 0.865 235 P CB 0.089 31.741 31.700 -0.080 0.000 0.789 236 D N -0.905 119.469 120.400 -0.043 0.000 2.348 236 D HA -0.158 4.482 4.640 -0.000 0.000 0.216 236 D C 1.367 177.653 176.300 -0.024 0.000 0.970 236 D CA 0.722 54.702 54.000 -0.033 0.000 0.889 236 D CB -0.491 40.292 40.800 -0.027 0.000 0.912 236 D HN 0.339 nan 8.370 nan 0.000 0.524 237 Q N -0.095 119.692 119.800 -0.022 0.000 2.425 237 Q HA 0.110 4.450 4.340 -0.000 0.000 0.204 237 Q C 0.414 176.410 176.000 -0.007 0.000 0.933 237 Q CA -0.087 55.709 55.803 -0.012 0.000 0.939 237 Q CB 0.737 29.469 28.738 -0.009 0.000 1.044 237 Q HN 0.267 nan 8.270 nan 0.000 0.513 238 I N 2.257 122.819 120.570 -0.014 0.000 2.517 238 I HA -0.069 4.101 4.170 -0.000 0.000 0.285 238 I C 0.629 176.753 176.117 0.012 0.000 1.106 238 I CA 0.519 61.819 61.300 -0.001 0.000 1.402 238 I CB 0.582 38.569 38.000 -0.021 0.000 1.399 238 I HN 0.120 nan 8.210 nan 0.000 0.535 239 D N 5.172 125.588 120.400 0.027 0.000 2.197 239 D HA 0.042 4.682 4.640 -0.000 0.000 0.212 239 D C 0.463 176.794 176.300 0.052 0.000 0.963 239 D CA 1.149 55.167 54.000 0.031 0.000 0.864 239 D CB 0.604 41.420 40.800 0.027 0.000 1.009 239 D HN 0.238 nan 8.370 nan 0.000 0.479 240 V N 1.065 121.022 119.914 0.072 0.000 2.555 240 V HA 0.344 4.464 4.120 -0.000 0.000 0.302 240 V C -0.810 175.399 176.094 0.191 0.000 1.038 240 V CA -0.958 61.403 62.300 0.102 0.000 0.887 240 V CB 2.469 34.333 31.823 0.068 0.000 0.991 240 V HN 0.002 nan 8.190 nan 0.000 0.434 241 F N 4.503 124.454 119.950 0.003 0.000 2.427 241 F HA 0.656 5.183 4.527 -0.000 0.000 0.348 241 F C -0.402 175.405 175.800 0.011 0.000 1.125 241 F CA -0.712 57.292 58.000 0.006 0.000 0.989 241 F CB 1.547 40.546 39.000 -0.002 0.000 1.165 241 F HN 0.283 nan 8.300 nan 0.000 0.442 242 V N 7.625 127.420 119.914 -0.198 0.000 2.271 242 V HA 0.262 4.382 4.120 -0.000 0.000 0.259 242 V C -2.193 173.672 176.094 -0.382 0.000 1.030 242 V CA -1.439 60.681 62.300 -0.300 0.000 0.957 242 V CB -0.026 31.741 31.823 -0.093 0.000 1.186 242 V HN 0.565 nan 8.190 nan 0.000 0.471 243 P HA 0.136 nan 4.420 nan 0.000 0.276 243 P C -0.275 176.952 177.300 -0.120 0.000 1.252 243 P CA -0.285 62.614 63.100 -0.335 0.000 0.802 243 P CB 0.851 32.278 31.700 -0.455 0.000 1.035 244 H N 1.430 120.433 119.070 -0.113 0.000 2.964 244 H HA -0.015 4.541 4.556 -0.000 0.000 0.328 244 H C 0.503 175.688 175.328 -0.239 0.000 1.030 244 H CA 0.647 56.506 56.048 -0.316 0.000 1.445 244 H CB 0.178 29.464 29.762 -0.792 0.000 1.449 244 H HN 0.139 nan 8.280 nan 0.000 0.581 245 Q N 4.928 124.313 119.800 -0.692 0.000 3.223 245 Q HA 0.125 4.465 4.340 -0.000 0.000 0.299 245 Q C 0.779 176.426 176.000 -0.588 0.000 1.385 245 Q CA 0.505 56.012 55.803 -0.493 0.000 0.942 245 Q CB 0.059 28.599 28.738 -0.329 0.000 1.748 245 Q HN 0.769 nan 8.270 nan 0.000 0.523 246 A N 1.451 123.993 122.820 -0.465 0.000 1.861 246 A HA 0.015 4.335 4.320 -0.000 0.000 0.212 246 A C 0.927 178.483 177.584 -0.047 0.000 1.199 246 A CA 0.712 52.644 52.037 -0.174 0.000 0.613 246 A CB 0.437 19.535 19.000 0.164 0.000 0.846 246 A HN 0.498 nan 8.150 nan 0.000 0.446 247 N N -2.797 115.899 118.700 -0.008 0.000 2.521 247 N HA 0.328 5.068 4.740 -0.000 0.000 0.269 247 N C 0.486 175.983 175.510 -0.022 0.000 1.079 247 N CA 0.583 53.635 53.050 0.003 0.000 0.980 247 N CB 1.137 39.663 38.487 0.064 0.000 1.667 247 N HN 0.111 nan 8.380 nan 0.000 0.498 248 S N 2.600 118.288 115.700 -0.020 0.000 2.370 248 S HA -0.211 4.259 4.470 -0.000 0.000 0.226 248 S C 2.087 176.683 174.600 -0.007 0.000 1.033 248 S CA 2.520 60.706 58.200 -0.024 0.000 1.011 248 S CB -0.491 62.693 63.200 -0.026 0.000 0.852 248 S HN 0.855 nan 8.310 nan 0.000 0.457 249 R N 0.264 120.788 120.500 0.041 0.000 2.127 249 R HA 0.193 4.532 4.340 -0.000 0.000 0.238 249 R C 2.589 178.887 176.300 -0.004 0.000 1.134 249 R CA 2.154 58.323 56.100 0.115 0.000 0.975 249 R CB -2.084 28.419 30.300 0.338 0.000 0.865 249 R HN 1.111 nan 8.270 nan 0.000 0.447 250 I N 0.908 121.316 120.570 -0.270 0.000 2.233 250 I HA -0.125 4.045 4.170 -0.000 0.000 0.243 250 I C 2.067 178.060 176.117 -0.207 0.000 1.093 250 I CA 1.952 62.948 61.300 -0.507 0.000 1.380 250 I CB -0.907 36.700 38.000 -0.654 0.000 1.067 250 I HN 0.494 nan 8.210 nan 0.000 0.413 251 N N 0.390 119.035 118.700 -0.092 0.000 2.244 251 N HA -0.160 4.580 4.740 -0.000 0.000 0.183 251 N C 1.823 177.367 175.510 0.057 0.000 1.016 251 N CA 1.604 54.654 53.050 0.001 0.000 0.866 251 N CB -0.399 38.071 38.487 -0.027 0.000 0.980 251 N HN 0.753 nan 8.380 nan 0.000 0.430 252 E N 0.614 120.827 120.200 0.021 0.000 2.106 252 E HA -0.047 4.303 4.350 -0.000 0.000 0.192 252 E C 1.908 178.525 176.600 0.029 0.000 0.984 252 E CA 0.504 56.926 56.400 0.036 0.000 0.806 252 E CB -0.078 29.636 29.700 0.022 0.000 0.750 252 E HN 0.296 nan 8.360 nan 0.000 0.458 253 L N 0.612 121.840 121.223 0.007 0.000 2.141 253 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 253 L C 2.334 179.190 176.870 -0.024 0.000 1.094 253 L CA 0.714 55.551 54.840 -0.006 0.000 0.763 253 L CB -0.205 41.849 42.059 -0.008 0.000 0.908 253 L HN 0.179 nan 8.230 nan 0.000 0.437 254 L N -0.684 120.534 121.223 -0.010 0.000 2.109 254 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 254 L C 2.775 179.629 176.870 -0.026 0.000 1.086 254 L CA 1.012 55.848 54.840 -0.006 0.000 0.760 254 L CB -0.749 41.371 42.059 0.101 0.000 0.910 254 L HN 0.210 nan 8.230 nan 0.000 0.437 255 V N 0.435 120.395 119.914 0.077 0.000 2.469 255 V HA -0.324 3.796 4.120 -0.000 0.000 0.251 255 V C 2.752 178.803 176.094 -0.072 0.000 1.064 255 V CA 3.084 65.387 62.300 0.006 0.000 1.066 255 V CB -1.049 30.850 31.823 0.126 0.000 0.667 255 V HN 0.401 nan 8.190 nan 0.000 0.461 256 K N 0.199 120.572 120.400 -0.045 0.000 2.098 256 K HA -0.080 4.240 4.320 -0.000 0.000 0.203 256 K C 2.049 178.604 176.600 -0.074 0.000 1.051 256 K CA 1.157 57.413 56.287 -0.050 0.000 0.957 256 K CB -0.953 31.531 32.500 -0.028 0.000 0.738 256 K HN 0.743 nan 8.250 nan 0.000 0.447 257 N N 0.554 119.204 118.700 -0.083 0.000 2.453 257 N HA -0.030 4.709 4.740 -0.000 0.000 0.183 257 N C 1.353 176.786 175.510 -0.127 0.000 1.041 257 N CA 0.795 53.788 53.050 -0.095 0.000 0.900 257 N CB 0.002 38.432 38.487 -0.095 0.000 0.961 257 N HN 0.446 nan 8.380 nan 0.000 0.443 258 L N 0.754 121.871 121.223 -0.176 0.000 2.591 258 L HA 0.040 4.380 4.340 -0.000 0.000 0.228 258 L C 1.348 178.113 176.870 -0.176 0.000 1.133 258 L CA 0.666 55.373 54.840 -0.222 0.000 0.880 258 L CB -0.520 41.305 42.059 -0.392 0.000 1.033 258 L HN 0.269 nan 8.230 nan 0.000 0.450 259 Q N 0.298 120.018 119.800 -0.133 0.000 2.457 259 Q HA -0.228 4.112 4.340 -0.000 0.000 0.283 259 Q C 0.179 176.117 176.000 -0.103 0.000 1.234 259 Q CA 1.298 57.042 55.803 -0.098 0.000 0.877 259 Q CB -3.058 25.632 28.738 -0.080 0.000 1.250 259 Q HN 0.545 nan 8.270 nan 0.000 0.481 260 L N 0.029 121.172 121.223 -0.132 0.000 2.473 260 L HA 0.331 4.671 4.340 -0.000 0.000 0.268 260 L C 1.536 178.365 176.870 -0.068 0.000 1.215 260 L CA -0.074 54.696 54.840 -0.118 0.000 0.823 260 L CB 0.652 42.620 42.059 -0.152 0.000 1.099 260 L HN 0.778 nan 8.230 nan 0.000 0.483 261 R N 1.468 121.940 120.500 -0.048 0.000 2.641 261 R HA 0.171 4.511 4.340 -0.000 0.000 0.269 261 R C -2.146 174.142 176.300 -0.020 0.000 1.074 261 R CA -1.370 54.712 56.100 -0.030 0.000 1.133 261 R CB -0.422 29.865 30.300 -0.022 0.000 1.029 261 R HN 0.286 nan 8.270 nan 0.000 0.488 262 P HA -0.113 nan 4.420 nan 0.000 0.303 262 P C -0.867 176.432 177.300 -0.001 0.000 1.438 262 P CA 1.728 64.823 63.100 -0.009 0.000 0.737 262 P CB -0.369 31.326 31.700 -0.009 0.000 1.402 263 A N -3.254 119.574 122.820 0.015 0.000 2.435 263 A HA -0.091 4.229 4.320 -0.000 0.000 0.686 263 A C -0.116 177.497 177.584 0.049 0.000 0.138 263 A CA -0.708 51.347 52.037 0.030 0.000 0.024 263 A CB -1.386 17.629 19.000 0.025 0.000 3.974 263 A HN -0.045 nan 8.150 nan 0.000 0.548 264 V N 3.325 123.271 119.914 0.053 0.000 2.555 264 V HA 0.465 4.585 4.120 -0.000 0.000 0.286 264 V C 0.685 176.829 176.094 0.082 0.000 1.044 264 V CA 0.064 62.394 62.300 0.050 0.000 1.026 264 V CB 1.377 33.220 31.823 0.033 0.000 0.981 264 V HN 1.166 nan 8.190 nan 0.000 0.480 265 V N 3.833 123.785 119.914 0.062 0.000 2.604 265 V HA 0.678 4.798 4.120 -0.000 0.000 0.305 265 V C 0.389 176.466 176.094 -0.029 0.000 1.043 265 V CA -0.883 61.451 62.300 0.056 0.000 0.888 265 V CB 1.796 33.680 31.823 0.101 0.000 0.995 265 V HN 0.997 nan 8.190 nan 0.000 0.429 266 A N 2.878 125.636 122.820 -0.103 0.000 2.488 266 A HA 0.465 4.785 4.320 -0.000 0.000 0.249 266 A C 0.508 178.024 177.584 -0.114 0.000 1.083 266 A CA 0.229 52.197 52.037 -0.117 0.000 0.768 266 A CB -0.286 18.617 19.000 -0.162 0.000 1.017 266 A HN 0.972 nan 8.150 nan 0.000 0.496 267 N N 0.786 119.434 118.700 -0.086 0.000 2.390 267 N HA 0.023 4.763 4.740 -0.000 0.000 0.259 267 N C 0.436 175.901 175.510 -0.074 0.000 1.395 267 N CA 0.213 53.217 53.050 -0.077 0.000 0.852 267 N CB 0.411 38.867 38.487 -0.053 0.000 1.371 267 N HN 0.634 nan 8.380 nan 0.000 0.491 268 D N 0.252 120.601 120.400 -0.084 0.000 2.315 268 D HA -0.144 4.496 4.640 -0.000 0.000 0.211 268 D C 1.625 177.879 176.300 -0.076 0.000 0.977 268 D CA 0.787 54.741 54.000 -0.077 0.000 0.894 268 D CB -0.025 40.724 40.800 -0.086 0.000 0.910 268 D HN 0.587 nan 8.370 nan 0.000 0.490 269 I N -0.020 120.496 120.570 -0.090 0.000 2.335 269 I HA -0.292 3.878 4.170 -0.000 0.000 0.251 269 I C 2.270 178.353 176.117 -0.056 0.000 1.129 269 I CA 1.776 63.026 61.300 -0.084 0.000 1.402 269 I CB -0.403 37.534 38.000 -0.104 0.000 1.069 269 I HN 0.177 nan 8.210 nan 0.000 0.424 270 E N -0.138 120.030 120.200 -0.052 0.000 2.086 270 E HA -0.360 3.990 4.350 -0.000 0.000 0.200 270 E C 1.781 178.359 176.600 -0.036 0.000 1.012 270 E CA 2.362 58.736 56.400 -0.042 0.000 0.812 270 E CB -1.703 27.972 29.700 -0.041 0.000 0.743 270 E HN 0.895 nan 8.360 nan 0.000 0.453 271 H N -1.855 117.193 119.070 -0.037 0.000 2.510 271 H HA 0.611 5.167 4.556 -0.000 0.000 0.266 271 H C 1.648 176.959 175.328 -0.028 0.000 1.146 271 H CA 0.923 56.951 56.048 -0.033 0.000 0.993 271 H CB 0.483 30.224 29.762 -0.036 0.000 1.727 271 H HN 0.322 nan 8.280 nan 0.000 0.590 272 T N -1.654 112.886 114.554 -0.023 0.000 3.100 272 T HA 0.465 4.815 4.350 -0.000 0.000 0.255 272 T C 1.533 176.242 174.700 0.015 0.000 0.893 272 T CA 0.710 62.804 62.100 -0.009 0.000 0.882 272 T CB 0.483 69.332 68.868 -0.032 0.000 1.266 272 T HN 1.553 nan 8.240 nan 0.000 0.528 273 G N 2.632 111.430 108.800 -0.004 0.000 2.698 273 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.233 273 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.233 273 G C -0.470 174.413 174.900 -0.028 0.000 1.352 273 G CA -0.285 44.817 45.100 0.004 0.000 0.879 273 G HN 0.489 nan 8.290 nan 0.000 0.567 274 N N 1.023 119.706 118.700 -0.029 0.000 2.439 274 N HA 0.387 5.127 4.740 -0.000 0.000 0.243 274 N C 1.359 176.967 175.510 0.163 0.000 1.088 274 N CA 0.602 53.638 53.050 -0.024 0.000 0.940 274 N CB 0.425 38.866 38.487 -0.076 0.000 1.180 274 N HN 0.978 nan 8.380 nan 0.000 0.505 275 T N 0.336 114.962 114.554 0.119 0.000 3.273 275 T HA 0.128 4.478 4.350 -0.000 0.000 0.254 275 T C 1.027 175.844 174.700 0.195 0.000 1.002 275 T CA 0.057 62.250 62.100 0.156 0.000 0.913 275 T CB -0.309 68.609 68.868 0.084 0.000 1.056 275 T HN 0.422 nan 8.240 nan 0.000 0.576 276 S N 1.921 117.814 115.700 0.322 0.000 4.108 276 S HA -0.412 4.058 4.470 -0.000 0.000 0.550 276 S C 2.031 176.740 174.600 0.182 0.000 1.916 276 S CA 2.098 60.472 58.200 0.291 0.000 4.207 276 S CB -1.667 61.627 63.200 0.157 0.000 0.522 276 S HN 1.536 nan 8.310 nan 0.000 0.534 277 A N 0.863 123.741 122.820 0.097 0.000 2.042 277 A HA 0.155 4.475 4.320 -0.000 0.000 0.222 277 A C 2.401 180.039 177.584 0.091 0.000 1.167 277 A CA 2.822 54.920 52.037 0.101 0.000 0.649 277 A CB -1.250 17.806 19.000 0.094 0.000 0.809 277 A HN 1.702 nan 8.150 nan 0.000 0.457 278 A N -1.467 121.388 122.820 0.058 0.000 2.238 278 A HA 0.265 4.585 4.320 -0.000 0.000 0.210 278 A C 2.096 179.638 177.584 -0.069 0.000 1.179 278 A CA 1.201 53.230 52.037 -0.014 0.000 0.827 278 A CB -0.564 18.446 19.000 0.018 0.000 0.856 278 A HN 0.482 nan 8.150 nan 0.000 0.488 279 S N 0.508 116.212 115.700 0.007 0.000 2.377 279 S HA -0.214 4.256 4.470 -0.000 0.000 0.224 279 S C 1.894 176.419 174.600 -0.125 0.000 1.042 279 S CA 1.918 60.101 58.200 -0.029 0.000 1.086 279 S CB -0.462 62.776 63.200 0.064 0.000 0.995 279 S HN 0.537 nan 8.310 nan 0.000 0.428 280 I N 2.876 123.359 120.570 -0.145 0.000 2.127 280 I HA -0.136 4.034 4.170 -0.000 0.000 0.241 280 I C -0.642 175.245 176.117 -0.383 0.000 1.075 280 I CA 1.490 62.651 61.300 -0.232 0.000 1.334 280 I CB -1.372 36.528 38.000 -0.166 0.000 1.040 280 I HN 0.391 nan 8.210 nan 0.000 0.405 281 P HA -0.143 nan 4.420 nan 0.000 0.220 281 P C 1.933 179.082 177.300 -0.252 0.000 1.148 281 P CA 1.499 64.268 63.100 -0.552 0.000 0.803 281 P CB 0.022 31.266 31.700 -0.761 0.000 0.782 282 L N -0.614 120.487 121.223 -0.203 0.000 2.109 282 L HA -0.039 4.301 4.340 -0.000 0.000 0.207 282 L C 2.765 179.570 176.870 -0.108 0.000 1.086 282 L CA 1.285 56.055 54.840 -0.118 0.000 0.760 282 L CB -0.955 41.050 42.059 -0.089 0.000 0.910 282 L HN -0.065 nan 8.230 nan 0.000 0.437 283 A N -0.223 122.520 122.820 -0.129 0.000 1.930 283 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 283 A C 2.289 179.817 177.584 -0.093 0.000 1.175 283 A CA 1.409 53.378 52.037 -0.113 0.000 0.627 283 A CB -0.369 18.550 19.000 -0.134 0.000 0.815 283 A HN 0.312 nan 8.150 nan 0.000 0.443 284 M N -0.541 118.999 119.600 -0.100 0.000 2.117 284 M HA -0.133 4.347 4.480 -0.000 0.000 0.262 284 M C 2.560 178.832 176.300 -0.046 0.000 1.065 284 M CA 1.446 56.709 55.300 -0.062 0.000 1.114 284 M CB -0.487 32.080 32.600 -0.055 0.000 1.361 284 M HN 0.466 nan 8.290 nan 0.000 0.408 285 A N -0.066 122.721 122.820 -0.055 0.000 1.933 285 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 285 A C 2.144 179.707 177.584 -0.034 0.000 1.175 285 A CA 1.694 53.709 52.037 -0.037 0.000 0.628 285 A CB -0.660 18.317 19.000 -0.038 0.000 0.814 285 A HN 0.471 nan 8.150 nan 0.000 0.444 286 E N 0.212 120.385 120.200 -0.045 0.000 2.072 286 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 286 E C 2.034 178.614 176.600 -0.033 0.000 0.985 286 E CA 0.990 57.365 56.400 -0.041 0.000 0.801 286 E CB -0.270 29.399 29.700 -0.051 0.000 0.750 286 E HN 0.644 nan 8.360 nan 0.000 0.452 287 L N 0.486 121.689 121.223 -0.034 0.000 2.042 287 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 287 L C 2.738 179.600 176.870 -0.014 0.000 1.076 287 L CA 0.888 55.714 54.840 -0.023 0.000 0.749 287 L CB -0.383 41.663 42.059 -0.021 0.000 0.893 287 L HN 0.169 nan 8.230 nan 0.000 0.432 288 L N -0.630 120.586 121.223 -0.013 0.000 2.056 288 L HA -0.176 4.164 4.340 -0.000 0.000 0.207 288 L C 2.984 179.850 176.870 -0.008 0.000 1.078 288 L CA 1.668 56.505 54.840 -0.006 0.000 0.749 288 L CB -1.364 40.693 42.059 -0.003 0.000 0.901 288 L HN 0.389 nan 8.230 nan 0.000 0.433 289 T N -0.745 113.801 114.554 -0.012 0.000 2.653 289 T HA -0.300 4.050 4.350 -0.000 0.000 0.268 289 T C 1.765 176.458 174.700 -0.011 0.000 1.035 289 T CA 2.724 64.817 62.100 -0.013 0.000 1.154 289 T CB -0.884 67.973 68.868 -0.019 0.000 0.862 289 T HN 0.433 nan 8.240 nan 0.000 0.441 290 T N -2.475 112.071 114.554 -0.013 0.000 3.129 290 T HA 0.428 4.778 4.350 -0.000 0.000 0.251 290 T C 1.919 176.614 174.700 -0.007 0.000 1.117 290 T CA 0.826 62.919 62.100 -0.011 0.000 1.034 290 T CB -0.060 68.800 68.868 -0.014 0.000 0.968 290 T HN 1.484 nan 8.240 nan 0.000 0.526 291 G N 0.806 109.603 108.800 -0.006 0.000 2.179 291 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.260 291 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.260 291 G C 1.205 176.104 174.900 -0.001 0.000 0.977 291 G CA 0.246 45.345 45.100 -0.002 0.000 0.641 291 G HN 1.081 nan 8.290 nan 0.000 0.533 292 A N -0.421 122.398 122.820 -0.003 0.000 1.978 292 A HA 0.527 4.847 4.320 -0.000 0.000 0.220 292 A C 1.655 179.242 177.584 0.005 0.000 1.170 292 A CA 2.290 54.327 52.037 -0.000 0.000 0.636 292 A CB -0.201 18.797 19.000 -0.004 0.000 0.810 292 A HN 2.192 nan 8.150 nan 0.000 0.448 293 A N -1.798 121.025 122.820 0.004 0.000 2.350 293 A HA 0.700 5.020 4.320 -0.000 0.000 0.324 293 A C -0.117 177.472 177.584 0.008 0.000 1.118 293 A CA 0.142 52.184 52.037 0.009 0.000 0.783 293 A CB 1.058 20.064 19.000 0.009 0.000 1.236 293 A HN 0.803 nan 8.150 nan 0.000 0.457 294 K N 2.023 122.430 120.400 0.011 0.000 2.267 294 K HA 0.839 5.159 4.320 -0.000 0.000 0.246 294 K C -3.231 173.377 176.600 0.013 0.000 0.954 294 K CA -2.093 54.200 56.287 0.010 0.000 0.824 294 K CB 0.562 33.067 32.500 0.009 0.000 1.167 294 K HN 0.569 nan 8.250 nan 0.000 0.431 295 P HA 0.219 nan 4.420 nan 0.000 0.265 295 P C 0.969 178.279 177.300 0.016 0.000 1.193 295 P CA 1.949 65.058 63.100 0.015 0.000 0.765 295 P CB 0.984 32.692 31.700 0.013 0.000 0.823 296 G N 1.996 110.807 108.800 0.019 0.000 2.254 296 G HA2 -0.198 3.761 3.960 -0.000 0.000 0.225 296 G HA3 -0.198 3.761 3.960 -0.000 0.000 0.225 296 G C 0.075 174.987 174.900 0.020 0.000 1.003 296 G CA -0.301 44.810 45.100 0.018 0.000 0.622 296 G HN 0.505 nan 8.290 nan 0.000 0.507 297 D N 0.345 120.757 120.400 0.021 0.000 2.478 297 D HA 0.361 5.001 4.640 -0.000 0.000 0.234 297 D C 0.481 176.799 176.300 0.029 0.000 1.154 297 D CA -0.018 53.996 54.000 0.024 0.000 0.874 297 D CB 0.847 41.662 40.800 0.025 0.000 1.198 297 D HN 0.280 nan 8.370 nan 0.000 0.455 298 L N 1.918 123.159 121.223 0.029 0.000 2.260 298 L HA 0.490 4.830 4.340 -0.000 0.000 0.289 298 L C -0.468 176.430 176.870 0.047 0.000 1.057 298 L CA -0.183 54.677 54.840 0.033 0.000 0.811 298 L CB 0.332 42.406 42.059 0.023 0.000 1.184 298 L HN 0.395 nan 8.230 nan 0.000 0.429 299 A N 4.984 127.840 122.820 0.060 0.000 2.374 299 A HA 0.727 5.047 4.320 -0.000 0.000 0.317 299 A C -1.494 176.156 177.584 0.110 0.000 1.094 299 A CA -0.643 51.448 52.037 0.089 0.000 0.765 299 A CB 1.368 20.419 19.000 0.084 0.000 1.268 299 A HN 0.639 nan 8.150 nan 0.000 0.438 300 L N 2.473 123.799 121.223 0.172 0.000 2.287 300 L HA 0.645 4.985 4.340 -0.000 0.000 0.287 300 L C -1.144 175.888 176.870 0.271 0.000 1.022 300 L CA -0.208 54.752 54.840 0.200 0.000 0.814 300 L CB 0.702 42.868 42.059 0.178 0.000 1.217 300 L HN 0.581 nan 8.230 nan 0.000 0.420 301 L N 6.683 128.021 121.223 0.192 0.000 2.307 301 L HA 0.579 4.918 4.340 -0.000 0.000 0.284 301 L C -0.640 176.342 176.870 0.188 0.000 1.023 301 L CA -0.499 54.443 54.840 0.170 0.000 0.810 301 L CB 1.605 43.763 42.059 0.165 0.000 1.231 301 L HN 0.544 nan 8.230 nan 0.000 0.423 302 I N 2.480 123.165 120.570 0.191 0.000 2.503 302 I HA 0.344 4.514 4.170 -0.000 0.000 0.282 302 I C 0.206 176.476 176.117 0.255 0.000 1.059 302 I CA -0.328 61.109 61.300 0.228 0.000 1.081 302 I CB 1.973 40.142 38.000 0.282 0.000 1.210 302 I HN 0.656 nan 8.210 nan 0.000 0.450 303 G N 5.823 114.751 108.800 0.214 0.000 2.348 303 G HA2 0.634 4.594 3.960 -0.000 0.000 0.312 303 G HA3 0.634 4.594 3.960 -0.000 0.000 0.312 303 G C -1.337 173.708 174.900 0.243 0.000 1.126 303 G CA -0.242 44.939 45.100 0.135 0.000 0.865 303 G HN 0.606 nan 8.290 nan 0.000 0.474 304 Y N 0.015 120.375 120.300 0.102 0.000 2.513 304 Y HA 0.825 5.375 4.550 -0.000 0.000 0.340 304 Y C 0.256 176.282 175.900 0.210 0.000 1.055 304 Y CA -0.817 57.441 58.100 0.262 0.000 1.020 304 Y CB 1.526 40.094 38.460 0.180 0.000 1.301 304 Y HN 1.158 nan 8.280 nan 0.000 0.453 305 G N 0.608 109.690 108.800 0.469 0.000 2.455 305 G HA2 0.518 4.478 3.960 -0.000 0.000 0.223 305 G HA3 0.518 4.478 3.960 -0.000 0.000 0.223 305 G C -0.862 174.112 174.900 0.123 0.000 1.226 305 G CA -0.395 44.843 45.100 0.230 0.000 0.948 305 G HN 1.385 nan 8.290 nan 0.000 0.478 306 A N -0.716 122.144 122.820 0.068 0.000 2.642 306 A HA 0.459 4.779 4.320 -0.000 0.000 0.228 306 A C 2.136 179.712 177.584 -0.013 0.000 1.045 306 A CA 2.881 54.928 52.037 0.017 0.000 0.760 306 A CB -0.685 18.320 19.000 0.008 0.000 0.958 306 A HN 2.920 nan 8.150 nan 0.000 0.505 307 G N 0.004 108.774 108.800 -0.049 0.000 2.328 307 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.256 307 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.256 307 G C 0.541 175.375 174.900 -0.111 0.000 1.014 307 G CA 0.197 45.261 45.100 -0.061 0.000 0.620 307 G HN 2.074 nan 8.290 nan 0.000 0.530 308 L N -0.270 120.855 121.223 -0.163 0.000 3.034 308 L HA -0.115 4.225 4.340 -0.000 0.000 0.710 308 L C -0.129 176.692 176.870 -0.081 0.000 1.237 308 L CA 1.076 55.676 54.840 -0.400 0.000 1.286 308 L CB -1.951 39.775 42.059 -0.554 0.000 1.946 308 L HN 0.688 nan 8.230 nan 0.000 0.918 309 S N 1.543 117.330 115.700 0.144 0.000 2.548 309 S HA 0.903 5.373 4.470 -0.000 0.000 0.286 309 S C -0.864 174.039 174.600 0.505 0.000 1.098 309 S CA -0.621 57.740 58.200 0.269 0.000 0.930 309 S CB 2.745 66.075 63.200 0.216 0.000 1.070 309 S HN 0.420 nan 8.310 nan 0.000 0.480 310 Y N -1.063 119.468 120.300 0.385 0.000 2.534 310 Y HA 0.894 5.444 4.550 -0.000 0.000 0.345 310 Y C -0.999 174.904 175.900 0.004 0.000 1.031 310 Y CA -1.518 56.735 58.100 0.256 0.000 1.022 310 Y CB 1.001 39.608 38.460 0.246 0.000 1.292 310 Y HN 0.808 nan 8.280 nan 0.000 0.459 311 A N 1.887 124.773 122.820 0.111 0.000 2.465 311 A HA 0.939 5.259 4.320 -0.000 0.000 0.292 311 A C -1.541 176.056 177.584 0.021 0.000 1.041 311 A CA -0.105 51.822 52.037 -0.183 0.000 0.718 311 A CB 0.840 19.470 19.000 -0.618 0.000 1.266 311 A HN 1.835 nan 8.150 nan 0.000 0.403 312 A N 2.375 125.221 122.820 0.042 0.000 2.498 312 A HA 0.949 5.269 4.320 -0.000 0.000 0.298 312 A C -0.948 176.662 177.584 0.043 0.000 1.075 312 A CA -0.524 51.559 52.037 0.076 0.000 0.714 312 A CB 1.669 20.734 19.000 0.107 0.000 1.299 312 A HN 1.555 nan 8.150 nan 0.000 0.407 313 Q N 0.447 120.283 119.800 0.060 0.000 2.578 313 Q HA 0.552 4.892 4.340 -0.000 0.000 0.284 313 Q C -1.961 174.077 176.000 0.063 0.000 0.960 313 Q CA -0.737 55.093 55.803 0.045 0.000 0.809 313 Q CB 1.190 29.942 28.738 0.022 0.000 1.462 313 Q HN 0.563 nan 8.270 nan 0.000 0.392 314 V N 1.413 121.355 119.914 0.048 0.000 2.481 314 V HA 0.686 4.806 4.120 -0.000 0.000 0.286 314 V C 0.385 176.508 176.094 0.048 0.000 1.042 314 V CA -0.301 62.030 62.300 0.051 0.000 0.928 314 V CB 1.181 33.025 31.823 0.034 0.000 0.986 314 V HN 0.680 nan 8.190 nan 0.000 0.462 315 V N 3.225 123.173 119.914 0.057 0.000 3.181 315 V HA 0.751 4.871 4.120 -0.000 0.000 0.308 315 V C -0.207 175.916 176.094 0.048 0.000 1.214 315 V CA -0.912 61.419 62.300 0.052 0.000 1.053 315 V CB 2.406 34.270 31.823 0.068 0.000 1.069 315 V HN 0.644 nan 8.190 nan 0.000 0.441 316 R N 0.165 120.690 120.500 0.042 0.000 1.557 316 R HA 0.563 4.903 4.340 -0.000 0.000 0.106 316 R C 0.054 176.379 176.300 0.041 0.000 1.616 316 R CA -0.278 55.844 56.100 0.036 0.000 1.892 316 R CB -0.583 29.734 30.300 0.028 0.000 1.185 316 R HN 0.937 nan 8.270 nan 0.000 0.608 317 K N 0.000 120.414 120.400 0.023 0.000 2.780 317 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 317 K CA 0.000 56.297 56.287 0.017 0.000 0.838 317 K CB 0.000 32.508 32.500 0.014 0.000 1.064 317 K HN 0.000 nan 8.250 nan 0.000 0.543