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 2qx1_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 0.000 176.299 176.300 -0.001 0.000 1.140 -10 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 -10 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 -9 T N 2.119 116.672 114.554 -0.001 0.000 3.483 -9 T HA 0.329 4.680 4.350 0.001 0.000 0.329 -9 T C -1.511 173.189 174.700 -0.001 0.000 1.014 -9 T CA -0.302 61.798 62.100 -0.001 0.000 1.056 -9 T CB 1.532 70.400 68.868 -0.001 0.000 1.090 -9 T HN 0.452 nan 8.240 nan 0.000 0.460 -8 E N 5.805 126.005 120.200 -0.001 0.000 2.313 -8 E HA 0.440 4.790 4.350 0.001 0.000 0.276 -8 E C -0.339 176.261 176.600 -0.001 0.000 1.031 -8 E CA -0.733 55.666 56.400 -0.001 0.000 0.857 -8 E CB 0.927 30.626 29.700 -0.000 0.000 1.040 -8 E HN 0.612 nan 8.360 nan 0.000 0.408 -7 I N 2.750 123.320 120.570 -0.001 0.000 2.352 -7 I HA 0.179 4.349 4.170 0.001 0.000 0.290 -7 I C 0.633 176.749 176.117 -0.001 0.000 1.036 -7 I CA -0.599 60.700 61.300 -0.001 0.000 1.336 -7 I CB 1.038 39.037 38.000 -0.002 0.000 1.407 -7 I HN 0.688 nan 8.210 nan 0.000 0.497 -6 A N 5.127 127.947 122.820 -0.000 0.000 2.561 -6 A HA 0.210 4.531 4.320 0.001 0.000 0.234 -6 A C 0.284 177.868 177.584 0.000 0.000 1.055 -6 A CA 0.298 52.335 52.037 0.000 0.000 0.756 -6 A CB -0.154 18.846 19.000 0.000 0.000 0.986 -6 A HN 0.713 nan 8.150 nan 0.000 0.505 -5 T N 2.588 117.143 114.554 0.001 0.000 2.756 -5 T HA 0.558 4.908 4.350 0.001 0.000 0.290 -5 T C 0.524 175.225 174.700 0.002 0.000 0.985 -5 T CA 0.088 62.189 62.100 0.002 0.000 0.955 -5 T CB 0.871 69.740 68.868 0.002 0.000 0.930 -5 T HN 0.938 nan 8.240 nan 0.000 0.451 -4 T N 0.168 114.723 114.554 0.002 0.000 2.870 -4 T HA 0.855 5.205 4.350 0.001 0.000 0.277 -4 T C -0.173 174.529 174.700 0.004 0.000 1.000 -4 T CA -0.955 61.146 62.100 0.003 0.000 0.982 -4 T CB 1.825 70.695 68.868 0.003 0.000 1.249 -4 T HN 0.420 nan 8.240 nan 0.000 0.589 -3 S N -1.916 113.786 115.700 0.003 0.000 2.547 -3 S HA 0.713 5.184 4.470 0.001 0.000 0.270 -3 S C -0.272 174.330 174.600 0.004 0.000 1.150 -3 S CA -0.384 57.818 58.200 0.004 0.000 0.850 -3 S CB 1.344 64.546 63.200 0.004 0.000 1.118 -3 S HN 1.259 nan 8.310 nan 0.000 0.461 -2 G N 0.790 109.593 108.800 0.004 0.000 2.938 -2 G HA2 0.780 4.741 3.960 0.001 0.000 0.258 -2 G HA3 0.780 4.741 3.960 0.001 0.000 0.258 -2 G C 0.021 174.922 174.900 0.002 0.000 1.356 -2 G CA -0.101 45.001 45.100 0.003 0.000 1.052 -2 G HN 1.012 nan 8.290 nan 0.000 0.550 2 S N 1.715 117.420 115.700 0.007 0.000 2.433 2 S HA 0.597 5.068 4.470 0.001 0.000 0.310 2 S C 0.098 174.705 174.600 0.011 0.000 1.097 2 S CA -0.601 57.608 58.200 0.015 0.000 1.103 2 S CB 2.078 65.280 63.200 0.003 0.000 0.992 2 S HN 0.154 nan 8.310 nan 0.000 0.469 3 V N 0.321 120.249 119.914 0.023 0.000 2.925 3 V HA 1.086 5.206 4.120 0.001 0.000 0.311 3 V C -0.018 176.094 176.094 0.030 0.000 1.104 3 V CA -0.537 61.775 62.300 0.019 0.000 0.954 3 V CB 1.533 33.364 31.823 0.013 0.000 1.022 3 V HN 0.921 nan 8.190 nan 0.000 0.427 4 G N 1.965 110.782 108.800 0.029 0.000 2.727 4 G HA2 0.621 4.582 3.960 0.001 0.000 0.289 4 G HA3 0.621 4.582 3.960 0.001 0.000 0.289 4 G C -1.481 173.441 174.900 0.037 0.000 1.418 4 G CA -1.181 43.942 45.100 0.039 0.000 0.818 4 G HN 0.944 nan 8.290 nan 0.000 0.486 5 L N 1.994 123.246 121.223 0.048 0.000 2.312 5 L HA 0.243 4.583 4.340 0.001 0.000 0.287 5 L C 1.556 178.455 176.870 0.048 0.000 1.091 5 L CA -0.492 54.381 54.840 0.055 0.000 0.846 5 L CB 0.781 42.886 42.059 0.077 0.000 1.219 5 L HN 0.422 nan 8.230 nan 0.000 0.439 6 L N 1.665 122.911 121.223 0.039 0.000 2.083 6 L HA -0.084 4.256 4.340 0.001 0.000 0.209 6 L C 0.992 177.882 176.870 0.033 0.000 1.083 6 L CA 1.077 55.936 54.840 0.032 0.000 0.752 6 L CB -0.206 41.867 42.059 0.023 0.000 0.899 6 L HN 0.836 nan 8.230 nan 0.000 0.433 7 S N -2.656 113.066 115.700 0.038 0.000 2.595 7 S HA 0.483 4.953 4.470 0.001 0.000 0.270 7 S C -1.137 173.490 174.600 0.044 0.000 1.145 7 S CA -0.882 57.340 58.200 0.036 0.000 0.825 7 S CB 2.247 65.465 63.200 0.029 0.000 1.107 7 S HN -0.175 nan 8.310 nan 0.000 0.461 8 V N 0.315 120.251 119.914 0.037 0.000 2.769 8 V HA 0.932 5.052 4.120 0.001 0.000 0.312 8 V C 0.095 176.205 176.094 0.027 0.000 1.061 8 V CA 0.348 62.669 62.300 0.035 0.000 0.931 8 V CB 1.813 33.649 31.823 0.023 0.000 1.010 8 V HN 1.618 nan 8.190 nan 0.000 0.433 9 G N 3.696 112.514 108.800 0.029 0.000 2.707 9 G HA2 0.783 4.744 3.960 0.001 0.000 0.299 9 G HA3 0.783 4.744 3.960 0.001 0.000 0.299 9 G C -0.974 173.951 174.900 0.042 0.000 1.442 9 G CA 0.006 45.127 45.100 0.034 0.000 1.009 9 G HN 1.244 nan 8.290 nan 0.000 0.515 10 A N 1.511 124.361 122.820 0.049 0.000 2.337 10 A HA 0.865 5.185 4.320 0.001 0.000 0.331 10 A C -1.657 176.010 177.584 0.137 0.000 1.137 10 A CA -0.812 51.260 52.037 0.059 0.000 0.807 10 A CB 1.661 20.669 19.000 0.014 0.000 1.250 10 A HN 1.273 nan 8.150 nan 0.000 0.468 11 Y N 0.725 121.026 120.300 0.001 0.000 2.361 11 Y HA 0.627 5.177 4.550 0.000 0.000 0.328 11 Y C -0.646 175.266 175.900 0.020 0.000 1.044 11 Y CA -0.517 57.590 58.100 0.011 0.000 1.085 11 Y CB 1.536 40.005 38.460 0.015 0.000 1.194 11 Y HN 0.718 nan 8.280 nan 0.000 0.438 12 R N 6.777 126.864 120.500 -0.687 0.000 2.480 12 R HA 0.492 4.833 4.340 0.001 0.000 0.306 12 R C -2.777 173.081 176.300 -0.737 0.000 0.958 12 R CA -1.942 53.855 56.100 -0.506 0.000 0.861 12 R CB 1.382 31.546 30.300 -0.226 0.000 1.171 12 R HN 0.431 nan 8.270 nan 0.000 0.445 13 P HA -0.098 nan 4.420 nan 0.000 0.269 13 P C 0.115 177.343 177.300 -0.119 0.000 1.211 13 P CA -0.032 62.957 63.100 -0.186 0.000 0.781 13 P CB 0.695 32.435 31.700 0.066 0.000 0.877 14 E N 1.264 121.443 120.200 -0.036 0.000 2.230 14 E HA -0.118 4.232 4.350 0.001 0.000 0.192 14 E C 0.746 177.343 176.600 -0.005 0.000 0.987 14 E CA 0.216 56.599 56.400 -0.028 0.000 0.841 14 E CB -0.208 29.494 29.700 0.004 0.000 0.783 14 E HN 0.158 nan 8.360 nan 0.000 0.481 15 R N 1.597 122.115 120.500 0.031 0.000 2.404 15 R HA 0.149 4.489 4.340 0.001 0.000 0.315 15 R C -1.191 175.111 176.300 0.005 0.000 1.032 15 R CA -0.158 55.964 56.100 0.037 0.000 0.992 15 R CB 0.644 30.997 30.300 0.089 0.000 0.959 15 R HN 0.019 nan 8.270 nan 0.000 0.428 16 V N 6.178 126.074 119.914 -0.030 0.000 2.407 16 V HA 0.285 4.405 4.120 0.001 0.000 0.278 16 V C -0.383 175.648 176.094 -0.105 0.000 1.037 16 V CA -0.707 61.553 62.300 -0.067 0.000 0.900 16 V CB 1.647 33.431 31.823 -0.064 0.000 0.983 16 V HN 0.586 nan 8.190 nan 0.000 0.459 17 V N 4.881 124.682 119.914 -0.189 0.000 2.284 17 V HA 0.274 4.394 4.120 0.001 0.000 0.274 17 V C 0.677 176.650 176.094 -0.201 0.000 1.023 17 V CA -0.551 61.587 62.300 -0.270 0.000 0.808 17 V CB 1.332 32.770 31.823 -0.641 0.000 1.035 17 V HN 1.043 nan 8.190 nan 0.000 0.445 18 T N 0.940 115.420 114.554 -0.122 0.000 2.734 18 T HA 0.060 4.410 4.350 0.001 0.000 0.314 18 T C 1.182 175.834 174.700 -0.080 0.000 1.057 18 T CA -0.180 61.874 62.100 -0.077 0.000 1.047 18 T CB 0.583 69.415 68.868 -0.060 0.000 0.991 18 T HN 0.404 nan 8.240 nan 0.000 0.540 19 N N 0.941 119.615 118.700 -0.043 0.000 2.289 19 N HA -0.058 4.682 4.740 0.001 0.000 0.184 19 N C 1.304 176.775 175.510 -0.066 0.000 1.016 19 N CA 1.216 54.245 53.050 -0.035 0.000 0.872 19 N CB -0.558 37.922 38.487 -0.011 0.000 0.973 19 N HN 0.697 nan 8.380 nan 0.000 0.433 20 D N 0.180 120.535 120.400 -0.074 0.000 2.117 20 D HA -0.116 4.525 4.640 0.001 0.000 0.198 20 D C 1.741 177.954 176.300 -0.145 0.000 0.982 20 D CA 0.803 54.748 54.000 -0.091 0.000 0.828 20 D CB -0.102 40.656 40.800 -0.070 0.000 0.967 20 D HN 0.404 nan 8.370 nan 0.000 0.464 21 E N 0.084 120.194 120.200 -0.151 0.000 2.028 21 E HA -0.152 4.198 4.350 0.001 0.000 0.191 21 E C 2.009 178.406 176.600 -0.337 0.000 0.988 21 E CA 0.587 56.855 56.400 -0.220 0.000 0.799 21 E CB 0.071 29.689 29.700 -0.137 0.000 0.755 21 E HN 0.067 nan 8.360 nan 0.000 0.447 22 I N 1.439 121.897 120.570 -0.185 0.000 2.091 22 I HA -0.315 3.855 4.170 0.001 0.000 0.239 22 I C 2.804 178.848 176.117 -0.122 0.000 1.061 22 I CA 1.742 62.984 61.300 -0.096 0.000 1.317 22 I CB -1.431 36.580 38.000 0.019 0.000 1.031 22 I HN 0.525 nan 8.210 nan 0.000 0.401 23 C N 0.310 119.541 119.300 -0.114 0.000 2.446 23 C HA 0.012 4.472 4.460 0.001 0.000 0.279 23 C C 2.876 177.787 174.990 -0.132 0.000 1.366 23 C CA 1.505 60.466 59.018 -0.095 0.000 1.763 23 C CB -1.587 26.092 27.740 -0.102 0.000 1.929 23 C HN 0.605 nan 8.230 nan 0.000 0.509 24 Q N -0.578 119.090 119.800 -0.220 0.000 2.437 24 Q HA -0.130 4.211 4.340 0.001 0.000 0.210 24 Q C 1.743 177.727 176.000 -0.026 0.000 0.972 24 Q CA 1.750 57.456 55.803 -0.162 0.000 0.903 24 Q CB -1.044 27.583 28.738 -0.185 0.000 0.967 24 Q HN 0.934 nan 8.270 nan 0.000 0.486 25 H N -1.963 117.070 119.070 -0.063 0.000 2.575 25 H HA 0.476 5.032 4.556 0.001 0.000 0.267 25 H C 1.187 176.425 175.328 -0.151 0.000 0.966 25 H CA 0.568 56.545 56.048 -0.119 0.000 1.165 25 H CB -0.487 29.180 29.762 -0.158 0.000 1.433 25 H HN 0.664 nan 8.280 nan 0.000 0.544 26 I N 0.100 120.671 120.570 0.003 0.000 4.030 26 I HA 0.662 4.832 4.170 0.001 0.000 0.248 26 I C -0.070 176.031 176.117 -0.027 0.000 1.284 26 I CA -0.399 60.897 61.300 -0.006 0.000 1.223 26 I CB -0.204 37.797 38.000 0.002 0.000 1.446 26 I HN 0.221 nan 8.210 nan 0.000 0.519 27 D N 0.167 120.528 120.400 -0.065 0.000 2.440 27 D HA 0.902 5.542 4.640 0.001 0.000 0.252 27 D C -0.236 175.936 176.300 -0.214 0.000 1.180 27 D CA 0.632 54.570 54.000 -0.103 0.000 0.894 27 D CB 0.675 41.431 40.800 -0.074 0.000 1.111 27 D HN 1.951 nan 8.370 nan 0.000 0.544 28 S N -0.184 115.381 115.700 -0.224 0.000 3.813 28 S HA 0.947 5.417 4.470 0.001 0.000 0.309 28 S C 0.160 174.648 174.600 -0.187 0.000 1.136 28 S CA 0.245 58.235 58.200 -0.350 0.000 1.190 28 S CB 0.952 63.870 63.200 -0.470 0.000 1.582 28 S HN 1.809 nan 8.310 nan 0.000 0.647 29 S N -0.581 115.046 115.700 -0.121 0.000 2.578 29 S HA 0.480 4.950 4.470 0.001 0.000 0.272 29 S C -0.008 174.601 174.600 0.015 0.000 1.145 29 S CA 0.594 58.778 58.200 -0.027 0.000 0.835 29 S CB 0.970 64.181 63.200 0.020 0.000 1.104 29 S HN 0.632 nan 8.310 nan 0.000 0.458 30 D N 1.161 121.563 120.400 0.002 0.000 2.177 30 D HA -0.209 4.431 4.640 0.001 0.000 0.189 30 D C 1.553 177.890 176.300 0.062 0.000 1.002 30 D CA 2.503 56.510 54.000 0.011 0.000 0.845 30 D CB -0.283 40.508 40.800 -0.014 0.000 0.960 30 D HN 0.745 nan 8.370 nan 0.000 0.447 31 E N -0.478 119.762 120.200 0.068 0.000 2.065 31 E HA -0.203 4.147 4.350 0.001 0.000 0.201 31 E C 2.138 178.814 176.600 0.128 0.000 1.016 31 E CA 1.762 58.220 56.400 0.097 0.000 0.818 31 E CB -0.878 28.866 29.700 0.073 0.000 0.749 31 E HN 0.573 nan 8.360 nan 0.000 0.453 32 W N 0.267 121.527 121.300 -0.067 0.000 2.338 32 W HA -0.189 4.472 4.660 0.001 0.000 0.304 32 W C 1.675 178.084 176.519 -0.183 0.000 1.212 32 W CA 1.514 58.793 57.345 -0.110 0.000 1.264 32 W CB -0.013 29.370 29.460 -0.130 0.000 1.142 32 W HN 0.137 nan 8.180 nan 0.000 0.512 33 I N -0.623 120.041 120.570 0.157 0.000 2.233 33 I HA -0.272 3.898 4.170 0.001 0.000 0.243 33 I C 2.137 178.211 176.117 -0.071 0.000 1.093 33 I CA 1.467 62.715 61.300 -0.086 0.000 1.380 33 I CB -2.075 35.816 38.000 -0.183 0.000 1.067 33 I HN 0.103 nan 8.210 nan 0.000 0.413 34 Y N 2.621 122.865 120.300 -0.094 0.000 2.207 34 Y HA -0.299 4.252 4.550 0.001 0.000 0.287 34 Y C 2.745 178.579 175.900 -0.109 0.000 1.156 34 Y CA 2.468 60.516 58.100 -0.087 0.000 1.182 34 Y CB -0.083 38.337 38.460 -0.067 0.000 0.979 34 Y HN 0.324 nan 8.280 nan 0.000 0.521 35 T N -2.808 111.633 114.554 -0.189 0.000 3.067 35 T HA 0.090 4.440 4.350 0.001 0.000 0.257 35 T C 1.690 176.201 174.700 -0.316 0.000 1.105 35 T CA 0.550 62.494 62.100 -0.260 0.000 1.104 35 T CB -0.068 68.708 68.868 -0.155 0.000 0.925 35 T HN 0.263 nan 8.240 nan 0.000 0.498 36 R N 0.784 121.068 120.500 -0.360 0.000 2.265 36 R HA 0.168 4.509 4.340 0.001 0.000 0.194 36 R C 2.240 178.443 176.300 -0.162 0.000 0.931 36 R CA 1.269 57.168 56.100 -0.335 0.000 1.032 36 R CB 0.339 30.299 30.300 -0.567 0.000 0.980 36 R HN 0.634 nan 8.270 nan 0.000 0.497 37 T N -6.308 108.152 114.554 -0.158 0.000 3.105 37 T HA 0.257 4.607 4.350 0.001 0.000 0.257 37 T C 1.348 175.959 174.700 -0.149 0.000 0.949 37 T CA 0.532 62.591 62.100 -0.067 0.000 0.959 37 T CB 1.180 70.076 68.868 0.047 0.000 1.205 37 T HN 0.192 nan 8.240 nan 0.000 0.496 38 G N 1.771 110.391 108.800 -0.299 0.000 2.179 38 G HA2 -0.123 3.837 3.960 0.001 0.000 0.220 38 G HA3 -0.123 3.837 3.960 0.001 0.000 0.220 38 G C -0.036 174.727 174.900 -0.227 0.000 0.990 38 G CA -0.124 44.733 45.100 -0.406 0.000 0.646 38 G HN 0.694 nan 8.290 nan 0.000 0.517 39 I N 0.793 121.309 120.570 -0.090 0.000 2.474 39 I HA 0.365 4.535 4.170 0.001 0.000 0.287 39 I C 1.298 177.491 176.117 0.126 0.000 1.048 39 I CA -0.331 60.978 61.300 0.014 0.000 1.383 39 I CB 1.306 39.336 38.000 0.049 0.000 1.412 39 I HN -0.071 nan 8.210 nan 0.000 0.531 40 K N 2.675 123.122 120.400 0.079 0.000 2.363 40 K HA 0.192 4.512 4.320 0.001 0.000 0.215 40 K C 0.508 177.160 176.600 0.086 0.000 1.179 40 K CA 0.712 57.056 56.287 0.094 0.000 0.856 40 K CB 0.718 33.234 32.500 0.027 0.000 1.371 40 K HN 0.815 nan 8.250 nan 0.000 0.455 41 T N 0.469 115.104 114.554 0.136 0.000 2.901 41 T HA 0.598 4.949 4.350 0.001 0.000 0.293 41 T C -0.645 174.090 174.700 0.058 0.000 1.084 41 T CA -0.982 61.172 62.100 0.089 0.000 1.008 41 T CB 2.681 71.621 68.868 0.121 0.000 1.170 41 T HN 0.122 nan 8.240 nan 0.000 0.509 42 R N 0.476 120.955 120.500 -0.035 0.000 2.739 42 R HA 0.523 4.863 4.340 0.001 0.000 0.271 42 R C -1.566 174.681 176.300 -0.088 0.000 1.010 42 R CA -0.930 55.152 56.100 -0.031 0.000 0.897 42 R CB 1.315 31.616 30.300 0.002 0.000 1.236 42 R HN 0.723 nan 8.270 nan 0.000 0.466 43 R N 1.669 122.189 120.500 0.034 0.000 2.338 43 R HA 0.486 4.827 4.340 0.001 0.000 0.317 43 R C -0.784 175.715 176.300 0.332 0.000 0.968 43 R CA -0.624 55.523 56.100 0.079 0.000 0.849 43 R CB 0.732 31.060 30.300 0.047 0.000 1.128 43 R HN 0.355 nan 8.270 nan 0.000 0.448 44 F N 0.541 120.522 119.950 0.053 0.000 2.492 44 F HA 0.513 5.041 4.527 0.000 0.000 0.327 44 F C 0.664 176.508 175.800 0.074 0.000 1.079 44 F CA -1.868 56.177 58.000 0.075 0.000 0.967 44 F CB 1.655 40.703 39.000 0.079 0.000 1.169 44 F HN 0.542 nan 8.300 nan 0.000 0.472 45 A N 1.691 124.652 122.820 0.235 0.000 2.322 45 A HA 0.729 5.049 4.320 0.001 0.000 0.269 45 A C 0.017 177.692 177.584 0.152 0.000 1.094 45 A CA -0.113 52.031 52.037 0.179 0.000 0.807 45 A CB 0.209 19.307 19.000 0.163 0.000 1.047 45 A HN 0.929 nan 8.150 nan 0.000 0.487 46 A N 0.697 123.601 122.820 0.139 0.000 2.366 46 A HA 0.358 4.678 4.320 0.001 0.000 0.250 46 A C 0.727 178.364 177.584 0.089 0.000 1.099 46 A CA 0.249 52.352 52.037 0.110 0.000 0.794 46 A CB -0.102 18.958 19.000 0.101 0.000 1.056 46 A HN 0.818 nan 8.150 nan 0.000 0.499 47 D N 0.068 120.510 120.400 0.070 0.000 2.117 47 D HA -0.133 4.507 4.640 0.001 0.000 0.197 47 D C 1.281 177.610 176.300 0.049 0.000 0.987 47 D CA 1.903 55.934 54.000 0.052 0.000 0.829 47 D CB -0.121 40.703 40.800 0.040 0.000 0.961 47 D HN 0.724 nan 8.370 nan 0.000 0.460 48 D N 0.281 120.711 120.400 0.050 0.000 2.355 48 D HA -0.076 4.564 4.640 0.001 0.000 0.218 48 D C 0.161 176.491 176.300 0.051 0.000 1.004 48 D CA 0.173 54.199 54.000 0.043 0.000 0.880 48 D CB -0.406 40.415 40.800 0.035 0.000 0.911 48 D HN 0.223 nan 8.370 nan 0.000 0.528 49 E N 0.390 120.632 120.200 0.069 0.000 2.343 49 E HA 0.372 4.723 4.350 0.001 0.000 0.269 49 E C 0.011 176.664 176.600 0.088 0.000 1.047 49 E CA -0.311 56.135 56.400 0.077 0.000 0.874 49 E CB 1.219 30.988 29.700 0.115 0.000 1.033 49 E HN 0.241 nan 8.360 nan 0.000 0.409 50 S N 0.121 115.866 115.700 0.076 0.000 2.704 50 S HA 0.570 5.040 4.470 0.001 0.000 0.296 50 S C 0.623 175.264 174.600 0.068 0.000 1.138 50 S CA -0.387 57.868 58.200 0.092 0.000 0.875 50 S CB 1.480 64.734 63.200 0.089 0.000 1.151 50 S HN 0.510 nan 8.310 nan 0.000 0.500 51 A N 0.560 123.413 122.820 0.056 0.000 1.972 51 A HA 0.261 4.582 4.320 0.001 0.000 0.219 51 A C 2.221 179.814 177.584 0.015 0.000 1.169 51 A CA 1.752 53.806 52.037 0.030 0.000 0.635 51 A CB -1.556 17.435 19.000 -0.014 0.000 0.810 51 A HN 1.330 nan 8.150 nan 0.000 0.446 52 A N 0.415 123.252 122.820 0.028 0.000 1.873 52 A HA -0.076 4.244 4.320 0.001 0.000 0.215 52 A C 2.553 180.119 177.584 -0.029 0.000 1.186 52 A CA 2.302 54.336 52.037 -0.006 0.000 0.616 52 A CB -1.042 17.972 19.000 0.023 0.000 0.823 52 A HN 0.957 nan 8.150 nan 0.000 0.442 53 S N 0.018 115.704 115.700 -0.024 0.000 2.348 53 S HA -0.232 4.238 4.470 0.001 0.000 0.221 53 S C 2.088 176.597 174.600 -0.152 0.000 1.033 53 S CA 1.918 60.076 58.200 -0.071 0.000 1.010 53 S CB -0.740 62.431 63.200 -0.048 0.000 0.891 53 S HN 0.475 nan 8.310 nan 0.000 0.442 54 M N 1.803 121.326 119.600 -0.127 0.000 2.108 54 M HA -0.061 4.419 4.480 0.001 0.000 0.261 54 M C 2.774 179.003 176.300 -0.117 0.000 1.066 54 M CA 1.642 56.830 55.300 -0.186 0.000 1.107 54 M CB -0.887 31.770 32.600 0.094 0.000 1.356 54 M HN 0.590 nan 8.290 nan 0.000 0.406 55 A N -0.108 122.682 122.820 -0.049 0.000 1.908 55 A HA -0.167 4.153 4.320 0.001 0.000 0.218 55 A C 2.191 179.740 177.584 -0.057 0.000 1.181 55 A CA 2.320 54.337 52.037 -0.033 0.000 0.627 55 A CB -1.155 17.826 19.000 -0.032 0.000 0.818 55 A HN 0.466 nan 8.150 nan 0.000 0.445 56 T N -0.581 113.923 114.554 -0.084 0.000 2.674 56 T HA -0.140 4.210 4.350 0.001 0.000 0.265 56 T C 1.940 176.583 174.700 -0.096 0.000 1.039 56 T CA 1.742 63.793 62.100 -0.082 0.000 1.150 56 T CB -0.266 68.553 68.868 -0.081 0.000 0.864 56 T HN 0.578 nan 8.240 nan 0.000 0.427 57 E N 1.289 121.384 120.200 -0.174 0.000 2.160 57 E HA -0.042 4.308 4.350 0.001 0.000 0.195 57 E C 2.112 178.670 176.600 -0.071 0.000 0.991 57 E CA 1.263 57.548 56.400 -0.193 0.000 0.810 57 E CB -0.530 28.871 29.700 -0.498 0.000 0.742 57 E HN 0.458 nan 8.360 nan 0.000 0.466 58 A N -0.235 122.563 122.820 -0.035 0.000 1.873 58 A HA -0.185 4.135 4.320 0.001 0.000 0.215 58 A C 2.620 180.217 177.584 0.021 0.000 1.186 58 A CA 1.402 53.463 52.037 0.040 0.000 0.616 58 A CB -1.091 17.943 19.000 0.055 0.000 0.823 58 A HN 0.470 nan 8.150 nan 0.000 0.442 59 C N -0.960 118.340 119.300 -0.000 0.000 2.393 59 C HA -0.147 4.313 4.460 0.001 0.000 0.276 59 C C 2.817 177.807 174.990 -0.000 0.000 1.215 59 C CA 1.277 60.294 59.018 -0.002 0.000 1.743 59 C CB -1.378 26.352 27.740 -0.017 0.000 2.044 59 C HN 0.596 nan 8.230 nan 0.000 0.464 60 R N 0.070 120.565 120.500 -0.010 0.000 2.154 60 R HA -0.171 4.169 4.340 0.001 0.000 0.248 60 R C 2.360 178.664 176.300 0.008 0.000 1.155 60 R CA 1.607 57.703 56.100 -0.005 0.000 0.979 60 R CB -0.267 30.024 30.300 -0.014 0.000 0.869 60 R HN 0.624 nan 8.270 nan 0.000 0.452 61 R N -0.509 120.002 120.500 0.018 0.000 2.075 61 R HA 0.031 4.371 4.340 0.001 0.000 0.226 61 R C 2.330 178.645 176.300 0.025 0.000 1.114 61 R CA 1.032 57.149 56.100 0.028 0.000 0.972 61 R CB -0.248 30.080 30.300 0.047 0.000 0.869 61 R HN 0.157 nan 8.270 nan 0.000 0.437 62 A N 1.484 124.319 122.820 0.025 0.000 1.883 62 A HA -0.157 4.163 4.320 0.001 0.000 0.217 62 A C 2.170 179.766 177.584 0.019 0.000 1.186 62 A CA 1.297 53.350 52.037 0.026 0.000 0.624 62 A CB -0.673 18.346 19.000 0.030 0.000 0.822 62 A HN 0.166 nan 8.150 nan 0.000 0.444 63 L N -0.921 120.310 121.223 0.014 0.000 2.042 63 L HA -0.190 4.150 4.340 0.001 0.000 0.210 63 L C 2.904 179.780 176.870 0.010 0.000 1.076 63 L CA 1.543 56.388 54.840 0.009 0.000 0.749 63 L CB -0.602 41.459 42.059 0.003 0.000 0.893 63 L HN 0.391 nan 8.230 nan 0.000 0.432 64 S N -0.086 115.620 115.700 0.011 0.000 2.353 64 S HA -0.170 4.300 4.470 0.001 0.000 0.222 64 S C 1.807 176.415 174.600 0.014 0.000 1.035 64 S CA 1.599 59.806 58.200 0.012 0.000 1.025 64 S CB -0.241 62.968 63.200 0.014 0.000 0.902 64 S HN 0.445 nan 8.310 nan 0.000 0.440 65 N N 1.718 120.428 118.700 0.017 0.000 2.166 65 N HA 0.009 4.749 4.740 0.001 0.000 0.186 65 N C 1.549 177.070 175.510 0.017 0.000 1.019 65 N CA 1.188 54.249 53.050 0.018 0.000 0.856 65 N CB -0.609 37.890 38.487 0.021 0.000 0.993 65 N HN 0.427 nan 8.380 nan 0.000 0.426 66 A N 0.093 122.923 122.820 0.017 0.000 2.209 66 A HA 0.291 4.611 4.320 0.001 0.000 0.212 66 A C 1.411 179.001 177.584 0.011 0.000 1.158 66 A CA 0.929 52.975 52.037 0.015 0.000 0.742 66 A CB -0.628 18.381 19.000 0.015 0.000 0.790 66 A HN 0.342 nan 8.150 nan 0.000 0.472 67 G N -1.303 107.503 108.800 0.010 0.000 2.225 67 G HA2 -0.195 3.765 3.960 0.001 0.000 0.264 67 G HA3 -0.195 3.765 3.960 0.001 0.000 0.264 67 G C -0.182 174.721 174.900 0.005 0.000 1.060 67 G CA 0.608 45.713 45.100 0.008 0.000 0.833 67 G HN 0.556 nan 8.290 nan 0.000 0.498 68 L N -0.230 120.996 121.223 0.005 0.000 2.350 68 L HA 0.793 5.134 4.340 0.001 0.000 0.260 68 L C 0.825 177.696 176.870 0.001 0.000 1.015 68 L CA -0.616 54.226 54.840 0.002 0.000 0.821 68 L CB 2.140 44.200 42.059 0.002 0.000 1.370 68 L HN 0.343 nan 8.230 nan 0.000 0.416 69 S N 0.059 115.758 115.700 -0.001 0.000 2.713 69 S HA 0.576 5.046 4.470 0.001 0.000 0.277 69 S C 0.992 175.589 174.600 -0.005 0.000 1.168 69 S CA -0.037 58.161 58.200 -0.003 0.000 0.994 69 S CB 1.468 64.667 63.200 -0.003 0.000 1.054 69 S HN 0.710 nan 8.310 nan 0.000 0.555 70 A N 0.582 123.398 122.820 -0.007 0.000 1.972 70 A HA 0.172 4.493 4.320 0.001 0.000 0.219 70 A C 2.344 179.922 177.584 -0.009 0.000 1.169 70 A CA 1.724 53.755 52.037 -0.010 0.000 0.635 70 A CB -1.746 17.247 19.000 -0.012 0.000 0.810 70 A HN 1.360 nan 8.150 nan 0.000 0.446 71 A N 0.075 122.891 122.820 -0.007 0.000 1.986 71 A HA -0.218 4.102 4.320 0.001 0.000 0.220 71 A C 1.578 179.158 177.584 -0.006 0.000 1.171 71 A CA 1.799 53.832 52.037 -0.006 0.000 0.640 71 A CB -0.487 18.510 19.000 -0.005 0.000 0.811 71 A HN 0.523 nan 8.150 nan 0.000 0.451 72 D N -0.536 119.861 120.400 -0.006 0.000 2.355 72 D HA 0.068 4.708 4.640 0.001 0.000 0.218 72 D C 0.163 176.459 176.300 -0.007 0.000 1.004 72 D CA 0.340 54.337 54.000 -0.005 0.000 0.880 72 D CB 0.106 40.903 40.800 -0.004 0.000 0.911 72 D HN 0.261 nan 8.370 nan 0.000 0.528 73 I N 1.595 122.159 120.570 -0.009 0.000 2.353 73 I HA 0.067 4.237 4.170 0.001 0.000 0.293 73 I C 0.958 177.067 176.117 -0.014 0.000 0.992 73 I CA -0.283 61.010 61.300 -0.013 0.000 1.268 73 I CB 1.619 39.608 38.000 -0.017 0.000 1.387 73 I HN -0.246 nan 8.210 nan 0.000 0.478 74 D N 4.100 124.492 120.400 -0.014 0.000 2.367 74 D HA 0.224 4.864 4.640 0.001 0.000 0.207 74 D C 0.901 177.191 176.300 -0.016 0.000 1.034 74 D CA 0.507 54.501 54.000 -0.011 0.000 0.861 74 D CB 1.461 42.258 40.800 -0.005 0.000 0.943 74 D HN 0.725 nan 8.370 nan 0.000 0.515 75 G N -0.108 108.674 108.800 -0.030 0.000 2.667 75 G HA2 0.430 4.390 3.960 0.001 0.000 0.294 75 G HA3 0.430 4.390 3.960 0.001 0.000 0.294 75 G C -2.037 172.812 174.900 -0.086 0.000 1.467 75 G CA -0.439 44.630 45.100 -0.052 0.000 0.852 75 G HN -0.014 nan 8.290 nan 0.000 0.521 76 V N 1.485 121.320 119.914 -0.132 0.000 2.638 76 V HA 0.728 4.848 4.120 0.001 0.000 0.306 76 V C -0.949 174.964 176.094 -0.302 0.000 1.052 76 V CA -0.915 61.288 62.300 -0.162 0.000 0.885 76 V CB 1.615 33.370 31.823 -0.114 0.000 0.999 76 V HN 0.647 nan 8.190 nan 0.000 0.424 77 I N 6.819 127.197 120.570 -0.320 0.000 2.354 77 I HA 0.399 4.570 4.170 0.001 0.000 0.286 77 I C -0.432 175.546 176.117 -0.232 0.000 1.007 77 I CA -0.772 60.252 61.300 -0.460 0.000 1.167 77 I CB 1.842 39.560 38.000 -0.470 0.000 1.320 77 I HN 0.274 nan 8.210 nan 0.000 0.458 78 V N 5.249 125.040 119.914 -0.205 0.000 2.353 78 V HA 0.177 4.297 4.120 0.001 0.000 0.264 78 V C 0.506 176.567 176.094 -0.055 0.000 1.049 78 V CA -0.159 62.078 62.300 -0.106 0.000 0.896 78 V CB 1.054 32.802 31.823 -0.124 0.000 1.025 78 V HN 0.730 nan 8.190 nan 0.000 0.475 79 T N 4.151 118.710 114.554 0.008 0.000 2.795 79 T HA 0.639 4.990 4.350 0.001 0.000 0.282 79 T C -0.341 174.397 174.700 0.063 0.000 0.980 79 T CA -0.005 62.129 62.100 0.057 0.000 1.012 79 T CB 1.122 70.056 68.868 0.110 0.000 0.936 79 T HN 0.906 nan 8.240 nan 0.000 0.457 80 T N 3.306 117.890 114.554 0.050 0.000 2.831 80 T HA 0.330 4.680 4.350 0.001 0.000 0.333 80 T C -0.653 174.059 174.700 0.021 0.000 1.684 80 T CA -0.725 61.392 62.100 0.029 0.000 1.049 80 T CB 0.774 69.638 68.868 -0.006 0.000 1.518 80 T HN 0.643 nan 8.240 nan 0.000 0.491 81 N N 1.062 119.763 118.700 0.002 0.000 2.170 81 N HA 0.110 4.850 4.740 0.001 0.000 0.222 81 N C 0.359 175.822 175.510 -0.078 0.000 1.218 81 N CA 0.144 53.189 53.050 -0.008 0.000 0.889 81 N CB 1.155 39.648 38.487 0.010 0.000 1.083 81 N HN 0.716 nan 8.380 nan 0.000 0.520 82 T N -2.612 111.829 114.554 -0.188 0.000 3.415 82 T HA 0.094 4.445 4.350 0.001 0.000 0.282 82 T C -0.442 173.742 174.700 -0.860 0.000 1.007 82 T CA -0.424 61.336 62.100 -0.567 0.000 0.958 82 T CB -0.605 68.037 68.868 -0.376 0.000 1.171 82 T HN 0.086 nan 8.240 nan 0.000 0.500 83 H N 0.848 119.595 119.070 -0.538 0.000 2.723 83 H HA 0.422 4.978 4.556 0.001 0.000 0.294 83 H C -0.366 174.736 175.328 -0.376 0.000 1.079 83 H CA -1.435 54.367 56.048 -0.410 0.000 1.411 83 H CB 0.054 29.711 29.762 -0.176 0.000 1.439 83 H HN 0.361 nan 8.280 nan 0.000 0.474 84 F N 5.739 125.467 119.950 -0.369 0.000 2.777 84 F HA 0.221 4.749 4.527 0.001 0.000 0.291 84 F C -0.391 175.130 175.800 -0.465 0.000 1.187 84 F CA -0.261 57.532 58.000 -0.344 0.000 1.406 84 F CB 0.026 38.860 39.000 -0.277 0.000 0.982 84 F HN 0.250 nan 8.300 nan 0.000 0.509 85 L N 0.201 121.139 121.223 -0.476 0.000 2.410 85 L HA 0.322 4.662 4.340 0.001 0.000 0.270 85 L C 0.961 177.766 176.870 -0.108 0.000 0.983 85 L CA -0.800 53.865 54.840 -0.293 0.000 0.822 85 L CB 1.886 43.778 42.059 -0.279 0.000 1.285 85 L HN -0.119 nan 8.230 nan 0.000 0.409 86 Q N 0.359 120.126 119.800 -0.055 0.000 2.096 86 Q HA -0.026 4.314 4.340 0.001 0.000 0.204 86 Q C 0.621 176.652 176.000 0.052 0.000 0.982 86 Q CA 1.128 56.943 55.803 0.019 0.000 0.850 86 Q CB 0.095 28.841 28.738 0.014 0.000 0.901 86 Q HN 0.706 nan 8.270 nan 0.000 0.422 87 T N -0.185 114.393 114.554 0.040 0.000 2.840 87 T HA 0.406 4.757 4.350 0.001 0.000 0.317 87 T C -2.748 171.988 174.700 0.061 0.000 1.401 87 T CA -1.446 60.694 62.100 0.066 0.000 1.028 87 T CB 1.762 70.653 68.868 0.039 0.000 1.317 87 T HN -0.126 nan 8.240 nan 0.000 0.495 88 P HA 0.385 nan 4.420 nan 0.000 0.274 88 P C -2.738 174.646 177.300 0.139 0.000 1.246 88 P CA -1.250 61.901 63.100 0.085 0.000 0.795 88 P CB -0.418 31.318 31.700 0.059 0.000 1.006 89 P HA 0.066 nan 4.420 nan 0.000 0.274 89 P C 0.411 177.580 177.300 -0.219 0.000 1.231 89 P CA -0.116 62.956 63.100 -0.047 0.000 0.790 89 P CB 0.575 32.266 31.700 -0.016 0.000 0.951 90 A N 2.859 125.325 122.820 -0.591 0.000 1.898 90 A HA -0.073 4.248 4.320 0.001 0.000 0.216 90 A C 2.253 179.694 177.584 -0.239 0.000 1.181 90 A CA 2.008 53.701 52.037 -0.573 0.000 0.620 90 A CB -1.621 16.937 19.000 -0.737 0.000 0.819 90 A HN 0.588 nan 8.150 nan 0.000 0.442 91 A N 0.648 123.355 122.820 -0.189 0.000 1.881 91 A HA -0.189 4.132 4.320 0.001 0.000 0.219 91 A C 0.291 177.821 177.584 -0.090 0.000 1.215 91 A CA 2.338 54.297 52.037 -0.130 0.000 0.648 91 A CB -1.959 16.966 19.000 -0.124 0.000 0.832 91 A HN 0.466 nan 8.150 nan 0.000 0.455 92 P HA -0.123 nan 4.420 nan 0.000 0.218 92 P C 1.623 178.900 177.300 -0.038 0.000 1.149 92 P CA 1.430 64.507 63.100 -0.039 0.000 0.817 92 P CB -0.203 31.485 31.700 -0.020 0.000 0.785 93 M N -1.178 118.396 119.600 -0.043 0.000 2.086 93 M HA -0.141 4.339 4.480 0.001 0.000 0.261 93 M C 1.967 178.243 176.300 -0.039 0.000 1.067 93 M CA 1.671 56.952 55.300 -0.032 0.000 1.116 93 M CB -1.121 31.465 32.600 -0.023 0.000 1.348 93 M HN -0.222 nan 8.290 nan 0.000 0.407 94 V N 0.455 120.335 119.914 -0.057 0.000 2.392 94 V HA -0.287 3.834 4.120 0.001 0.000 0.249 94 V C 2.619 178.685 176.094 -0.048 0.000 1.059 94 V CA 2.009 64.275 62.300 -0.057 0.000 1.051 94 V CB -1.466 30.314 31.823 -0.071 0.000 0.658 94 V HN 0.538 nan 8.190 nan 0.000 0.455 95 A N 0.100 122.892 122.820 -0.048 0.000 1.873 95 A HA -0.075 4.245 4.320 0.001 0.000 0.215 95 A C 2.471 180.038 177.584 -0.029 0.000 1.186 95 A CA 2.070 54.084 52.037 -0.039 0.000 0.616 95 A CB -0.903 18.075 19.000 -0.038 0.000 0.823 95 A HN 0.566 nan 8.150 nan 0.000 0.442 96 A N -0.452 122.353 122.820 -0.025 0.000 1.883 96 A HA -0.136 4.185 4.320 0.001 0.000 0.217 96 A C 2.419 179.991 177.584 -0.020 0.000 1.186 96 A CA 2.227 54.252 52.037 -0.019 0.000 0.624 96 A CB -1.107 17.884 19.000 -0.015 0.000 0.822 96 A HN 0.459 nan 8.150 nan 0.000 0.444 97 S N -0.392 115.294 115.700 -0.023 0.000 2.420 97 S HA -0.119 4.351 4.470 0.001 0.000 0.237 97 S C 1.637 176.222 174.600 -0.025 0.000 1.023 97 S CA 1.521 59.706 58.200 -0.025 0.000 0.991 97 S CB -0.410 62.771 63.200 -0.032 0.000 0.792 97 S HN 0.499 nan 8.310 nan 0.000 0.488 98 L N -0.351 120.857 121.223 -0.026 0.000 2.341 98 L HA 0.196 4.536 4.340 0.001 0.000 0.214 98 L C 1.948 178.808 176.870 -0.018 0.000 1.115 98 L CA 0.673 55.499 54.840 -0.023 0.000 0.820 98 L CB -0.218 41.826 42.059 -0.025 0.000 0.944 98 L HN 0.512 nan 8.230 nan 0.000 0.452 99 G N -0.600 108.190 108.800 -0.016 0.000 2.231 99 G HA2 -0.216 3.744 3.960 0.001 0.000 0.206 99 G HA3 -0.216 3.744 3.960 0.001 0.000 0.206 99 G C 0.525 175.418 174.900 -0.012 0.000 0.996 99 G CA -0.083 45.010 45.100 -0.013 0.000 0.645 99 G HN 0.352 nan 8.290 nan 0.000 0.498 100 A N 1.009 123.820 122.820 -0.015 0.000 3.282 100 A HA 0.627 4.948 4.320 0.001 0.000 0.287 100 A C 1.502 179.078 177.584 -0.014 0.000 1.366 100 A CA 1.159 53.188 52.037 -0.014 0.000 1.069 100 A CB -0.119 18.872 19.000 -0.016 0.000 1.109 100 A HN 0.367 nan 8.150 nan 0.000 0.638 101 K N 0.424 120.816 120.400 -0.012 0.000 2.163 101 K HA -0.226 4.094 4.320 0.001 0.000 0.210 101 K C 1.324 177.918 176.600 -0.010 0.000 1.048 101 K CA 2.037 58.317 56.287 -0.011 0.000 0.928 101 K CB -0.156 32.339 32.500 -0.008 0.000 0.716 101 K HN 0.555 nan 8.250 nan 0.000 0.459 102 G N 1.196 109.992 108.800 -0.008 0.000 3.277 102 G HA2 0.173 4.133 3.960 0.001 0.000 0.243 102 G HA3 0.173 4.133 3.960 0.001 0.000 0.243 102 G C 0.742 175.640 174.900 -0.003 0.000 1.107 102 G CA -0.206 44.892 45.100 -0.004 0.000 0.771 102 G HN 0.377 nan 8.290 nan 0.000 0.544 103 I N -0.379 120.186 120.570 -0.008 0.000 3.004 103 I HA 0.539 4.709 4.170 0.001 0.000 0.287 103 I C 0.709 176.824 176.117 -0.004 0.000 1.144 103 I CA -1.109 60.187 61.300 -0.008 0.000 1.353 103 I CB 0.695 38.685 38.000 -0.017 0.000 1.417 103 I HN -0.025 nan 8.210 nan 0.000 0.602 104 L N 2.517 123.743 121.223 0.005 0.000 2.473 104 L HA 0.839 5.180 4.340 0.001 0.000 0.268 104 L C 0.225 177.095 176.870 -0.001 0.000 1.215 104 L CA 0.354 55.210 54.840 0.027 0.000 0.823 104 L CB 0.097 42.189 42.059 0.056 0.000 1.099 104 L HN 0.987 nan 8.230 nan 0.000 0.483 105 G N 1.482 110.303 108.800 0.034 0.000 2.473 105 G HA2 0.538 4.498 3.960 0.001 0.000 0.298 105 G HA3 0.538 4.498 3.960 0.001 0.000 0.298 105 G C -1.520 173.411 174.900 0.052 0.000 1.575 105 G CA -0.389 44.667 45.100 -0.072 0.000 0.846 105 G HN 1.096 nan 8.290 nan 0.000 0.585 106 F N -0.899 119.030 119.950 -0.036 0.000 2.685 106 F HA 0.810 5.337 4.527 0.000 0.000 0.315 106 F C -1.347 174.423 175.800 -0.049 0.000 1.126 106 F CA -1.469 56.506 58.000 -0.041 0.000 0.950 106 F CB 1.279 40.259 39.000 -0.033 0.000 1.360 106 F HN 0.301 nan 8.300 nan 0.000 0.469 107 D N 1.760 122.272 120.400 0.186 0.000 2.175 107 D HA 0.553 5.193 4.640 0.001 0.000 0.248 107 D C -1.190 175.232 176.300 0.203 0.000 1.047 107 D CA -0.029 54.024 54.000 0.088 0.000 0.883 107 D CB 2.193 43.001 40.800 0.014 0.000 1.180 107 D HN 0.774 nan 8.370 nan 0.000 0.438 108 L N 0.871 122.177 121.223 0.139 0.000 2.381 108 L HA 0.500 4.840 4.340 0.001 0.000 0.274 108 L C -1.067 175.849 176.870 0.077 0.000 0.988 108 L CA -0.294 54.632 54.840 0.143 0.000 0.824 108 L CB 1.478 43.648 42.059 0.186 0.000 1.263 108 L HN 0.176 nan 8.230 nan 0.000 0.410 109 S N 3.975 119.700 115.700 0.041 0.000 2.669 109 S HA 0.759 5.230 4.470 0.001 0.000 0.315 109 S C -0.188 174.413 174.600 0.003 0.000 1.106 109 S CA -0.259 57.960 58.200 0.030 0.000 1.107 109 S CB 1.559 64.775 63.200 0.026 0.000 0.990 109 S HN 0.716 nan 8.310 nan 0.000 0.471 110 A N 2.714 125.563 122.820 0.049 0.000 3.415 110 A HA 0.695 5.015 4.320 0.001 0.000 0.244 110 A C 0.860 178.518 177.584 0.123 0.000 0.988 110 A CA -0.103 51.978 52.037 0.073 0.000 0.991 110 A CB -0.596 18.475 19.000 0.118 0.000 1.240 110 A HN 1.332 nan 8.150 nan 0.000 0.541 111 G N 0.004 108.848 108.800 0.073 0.000 2.602 111 G HA2 -0.396 3.564 3.960 0.001 0.000 0.317 111 G HA3 -0.396 3.564 3.960 0.001 0.000 0.317 111 G C 1.321 176.255 174.900 0.057 0.000 1.327 111 G CA 0.576 45.713 45.100 0.062 0.000 0.971 111 G HN 1.069 nan 8.290 nan 0.000 0.540 112 C N 0.920 120.217 119.300 -0.005 0.000 2.432 112 C HA 0.289 4.749 4.460 0.001 0.000 0.280 112 C C 3.246 178.187 174.990 -0.082 0.000 1.353 112 C CA 1.762 60.692 59.018 -0.147 0.000 1.766 112 C CB -1.518 25.855 27.740 -0.613 0.000 1.924 112 C HN 1.097 nan 8.230 nan 0.000 0.509 113 A N 0.495 123.330 122.820 0.026 0.000 2.276 113 A HA 0.361 4.681 4.320 0.001 0.000 0.212 113 A C 2.098 179.803 177.584 0.202 0.000 1.230 113 A CA 0.963 53.056 52.037 0.094 0.000 0.844 113 A CB -0.671 18.402 19.000 0.122 0.000 0.860 113 A HN 0.536 nan 8.150 nan 0.000 0.486 114 G N 0.047 108.976 108.800 0.215 0.000 2.476 114 G HA2 -0.309 3.652 3.960 0.001 0.000 0.218 114 G HA3 -0.309 3.652 3.960 0.001 0.000 0.218 114 G C 1.346 176.385 174.900 0.230 0.000 1.164 114 G CA 1.322 46.568 45.100 0.242 0.000 0.768 114 G HN 0.555 nan 8.290 nan 0.000 0.560 115 F N 2.445 122.443 119.950 0.079 0.000 2.095 115 F HA -0.043 4.485 4.527 0.001 0.000 0.298 115 F C 2.629 178.458 175.800 0.048 0.000 1.104 115 F CA 1.862 59.894 58.000 0.055 0.000 1.232 115 F CB -0.632 38.390 39.000 0.037 0.000 0.987 115 F HN 0.127 nan 8.300 nan 0.000 0.475 116 G N -1.082 107.732 108.800 0.024 0.000 2.469 116 G HA2 -0.342 3.618 3.960 0.001 0.000 0.219 116 G HA3 -0.342 3.618 3.960 0.001 0.000 0.219 116 G C 1.453 176.239 174.900 -0.190 0.000 1.150 116 G CA 1.271 46.293 45.100 -0.129 0.000 0.763 116 G HN 0.462 nan 8.290 nan 0.000 0.561 117 Y N 1.129 121.398 120.300 -0.052 0.000 2.263 117 Y HA 0.149 4.699 4.550 0.000 0.000 0.292 117 Y C 3.077 178.939 175.900 -0.065 0.000 1.130 117 Y CA 0.546 58.622 58.100 -0.040 0.000 1.179 117 Y CB -0.460 37.998 38.460 -0.003 0.000 0.998 117 Y HN 0.274 nan 8.280 nan 0.000 0.532 118 A N -0.261 122.584 122.820 0.041 0.000 1.855 118 A HA -0.159 4.161 4.320 0.001 0.000 0.215 118 A C 2.183 179.660 177.584 -0.178 0.000 1.191 118 A CA 1.513 53.515 52.037 -0.057 0.000 0.613 118 A CB -1.157 17.787 19.000 -0.092 0.000 0.829 118 A HN 0.370 nan 8.150 nan 0.000 0.442 119 L N 0.413 121.390 121.223 -0.411 0.000 1.990 119 L HA -0.132 4.208 4.340 0.001 0.000 0.213 119 L C 2.435 179.209 176.870 -0.160 0.000 1.072 119 L CA 2.569 57.185 54.840 -0.374 0.000 0.755 119 L CB -1.338 40.385 42.059 -0.559 0.000 0.889 119 L HN 0.348 nan 8.230 nan 0.000 0.432 120 G N -1.095 107.635 108.800 -0.115 0.000 2.553 120 G HA2 -0.354 3.606 3.960 0.001 0.000 0.218 120 G HA3 -0.354 3.606 3.960 0.001 0.000 0.218 120 G C 1.591 176.500 174.900 0.016 0.000 1.195 120 G CA 1.358 46.442 45.100 -0.027 0.000 0.779 120 G HN 0.712 nan 8.290 nan 0.000 0.577 121 A N 0.830 123.680 122.820 0.050 0.000 1.972 121 A HA 0.315 4.635 4.320 0.001 0.000 0.219 121 A C 2.792 180.418 177.584 0.070 0.000 1.169 121 A CA 2.226 54.319 52.037 0.093 0.000 0.635 121 A CB -0.650 18.458 19.000 0.181 0.000 0.810 121 A HN 0.864 nan 8.150 nan 0.000 0.446 122 A N -0.135 122.696 122.820 0.017 0.000 1.898 122 A HA 0.222 4.542 4.320 0.001 0.000 0.216 122 A C 2.492 180.078 177.584 0.003 0.000 1.181 122 A CA 1.859 53.895 52.037 -0.003 0.000 0.620 122 A CB -0.956 18.016 19.000 -0.048 0.000 0.819 122 A HN 0.987 nan 8.150 nan 0.000 0.442 123 A N 0.072 122.889 122.820 -0.005 0.000 1.902 123 A HA -0.187 4.133 4.320 0.001 0.000 0.217 123 A C 1.781 179.373 177.584 0.014 0.000 1.181 123 A CA 1.812 53.851 52.037 0.002 0.000 0.623 123 A CB -0.577 18.422 19.000 -0.001 0.000 0.818 123 A HN 0.464 nan 8.150 nan 0.000 0.443 124 D N -0.826 119.587 120.400 0.021 0.000 2.144 124 D HA -0.144 4.497 4.640 0.001 0.000 0.199 124 D C 1.874 178.191 176.300 0.028 0.000 0.984 124 D CA 1.305 55.321 54.000 0.026 0.000 0.834 124 D CB -0.262 40.558 40.800 0.032 0.000 0.955 124 D HN 0.503 nan 8.370 nan 0.000 0.465 125 M N 0.013 119.635 119.600 0.037 0.000 2.200 125 M HA -0.072 4.408 4.480 0.001 0.000 0.265 125 M C 1.952 178.267 176.300 0.026 0.000 1.066 125 M CA 0.892 56.217 55.300 0.041 0.000 1.127 125 M CB 0.160 32.800 32.600 0.066 0.000 1.379 125 M HN -0.081 nan 8.290 nan 0.000 0.420 126 I N -0.373 120.208 120.570 0.019 0.000 2.286 126 I HA -0.258 3.912 4.170 0.001 0.000 0.245 126 I C 2.344 178.467 176.117 0.011 0.000 1.104 126 I CA 1.126 62.433 61.300 0.012 0.000 1.397 126 I CB -0.339 37.665 38.000 0.006 0.000 1.072 126 I HN 0.214 nan 8.210 nan 0.000 0.417 127 R N 0.582 121.089 120.500 0.012 0.000 2.092 127 R HA -0.073 4.268 4.340 0.001 0.000 0.231 127 R C 2.345 178.652 176.300 0.011 0.000 1.119 127 R CA 1.303 57.410 56.100 0.011 0.000 0.970 127 R CB -0.664 29.644 30.300 0.013 0.000 0.864 127 R HN 0.437 nan 8.270 nan 0.000 0.440 128 G N -0.315 108.493 108.800 0.014 0.000 2.509 128 G HA2 -0.044 3.917 3.960 0.001 0.000 0.218 128 G HA3 -0.044 3.917 3.960 0.001 0.000 0.218 128 G C 0.882 175.789 174.900 0.011 0.000 1.124 128 G CA 0.700 45.808 45.100 0.012 0.000 0.776 128 G HN 0.509 nan 8.290 nan 0.000 0.547 129 G N -1.405 107.401 108.800 0.011 0.000 2.142 129 G HA2 0.014 3.974 3.960 0.001 0.000 0.225 129 G HA3 0.014 3.974 3.960 0.001 0.000 0.225 129 G C 0.867 175.773 174.900 0.010 0.000 1.015 129 G CA 0.336 45.441 45.100 0.008 0.000 0.716 129 G HN 1.165 nan 8.290 nan 0.000 0.508 130 G N -1.004 107.805 108.800 0.015 0.000 3.233 130 G HA2 0.757 4.717 3.960 0.001 0.000 0.234 130 G HA3 0.757 4.717 3.960 0.001 0.000 0.234 130 G C 0.365 175.277 174.900 0.019 0.000 1.137 130 G CA 1.419 46.530 45.100 0.019 0.000 0.763 130 G HN 1.931 nan 8.290 nan 0.000 0.549 131 A N -1.615 121.213 122.820 0.013 0.000 2.594 131 A HA 0.677 4.997 4.320 0.001 0.000 0.301 131 A C 0.241 177.827 177.584 0.004 0.000 1.022 131 A CA 0.340 52.382 52.037 0.009 0.000 0.738 131 A CB 0.187 19.192 19.000 0.010 0.000 1.263 131 A HN 0.850 nan 8.150 nan 0.000 0.409 132 A N 0.621 123.441 122.820 0.001 0.000 1.973 132 A HA 0.582 4.902 4.320 0.001 0.000 0.210 132 A C 0.877 178.459 177.584 -0.003 0.000 1.200 132 A CA 1.772 53.808 52.037 -0.002 0.000 0.707 132 A CB 0.117 19.115 19.000 -0.003 0.000 0.862 132 A HN 1.285 nan 8.150 nan 0.000 0.461 133 T N 0.040 114.591 114.554 -0.005 0.000 2.916 133 T HA 0.662 5.012 4.350 0.001 0.000 0.298 133 T C -0.769 173.924 174.700 -0.011 0.000 1.031 133 T CA -0.158 61.939 62.100 -0.006 0.000 0.993 133 T CB 1.555 70.420 68.868 -0.005 0.000 1.045 133 T HN 0.239 nan 8.240 nan 0.000 0.454 134 M N 2.461 122.053 119.600 -0.014 0.000 2.550 134 M HA 0.539 5.020 4.480 0.001 0.000 0.292 134 M C -1.447 174.838 176.300 -0.025 0.000 1.221 134 M CA -0.847 54.437 55.300 -0.027 0.000 0.873 134 M CB 2.588 35.166 32.600 -0.037 0.000 1.727 134 M HN 0.337 nan 8.290 nan 0.000 0.459 135 L N 2.289 123.489 121.223 -0.038 0.000 2.282 135 L HA 0.633 4.973 4.340 0.001 0.000 0.288 135 L C -1.151 175.691 176.870 -0.046 0.000 1.033 135 L CA -0.822 54.002 54.840 -0.028 0.000 0.807 135 L CB 1.581 43.622 42.059 -0.029 0.000 1.209 135 L HN 0.378 nan 8.230 nan 0.000 0.423 136 V N 4.691 124.600 119.914 -0.008 0.000 2.444 136 V HA 0.427 4.547 4.120 0.001 0.000 0.294 136 V C -0.433 175.721 176.094 0.101 0.000 1.022 136 V CA -0.665 61.634 62.300 -0.002 0.000 0.850 136 V CB 2.277 34.074 31.823 -0.044 0.000 0.992 136 V HN 0.442 nan 8.190 nan 0.000 0.426 137 V N 4.542 124.502 119.914 0.076 0.000 2.531 137 V HA 0.875 4.995 4.120 0.001 0.000 0.301 137 V C 0.385 176.559 176.094 0.134 0.000 1.034 137 V CA -0.007 62.355 62.300 0.103 0.000 0.865 137 V CB 1.766 33.608 31.823 0.032 0.000 0.995 137 V HN 0.955 nan 8.190 nan 0.000 0.424 138 G N 3.538 112.436 108.800 0.164 0.000 2.322 138 G HA2 0.566 4.526 3.960 0.001 0.000 0.309 138 G HA3 0.566 4.526 3.960 0.001 0.000 0.309 138 G C -0.399 174.538 174.900 0.062 0.000 1.121 138 G CA -0.139 45.038 45.100 0.128 0.000 0.886 138 G HN 0.912 nan 8.290 nan 0.000 0.447 139 T N 0.896 115.484 114.554 0.056 0.000 2.916 139 T HA 0.631 4.981 4.350 0.001 0.000 0.305 139 T C -1.473 173.252 174.700 0.042 0.000 1.119 139 T CA -0.518 61.611 62.100 0.048 0.000 1.008 139 T CB 2.113 70.999 68.868 0.029 0.000 1.129 139 T HN 0.535 nan 8.240 nan 0.000 0.480 140 E N 1.619 121.852 120.200 0.057 0.000 2.381 140 E HA 0.374 4.724 4.350 0.001 0.000 0.286 140 E C -1.618 175.026 176.600 0.073 0.000 0.960 140 E CA -0.558 55.872 56.400 0.049 0.000 0.793 140 E CB 1.502 31.249 29.700 0.078 0.000 1.225 140 E HN 0.418 nan 8.360 nan 0.000 0.420 141 K N 5.245 125.678 120.400 0.056 0.000 2.624 141 K HA 0.282 4.602 4.320 0.001 0.000 0.200 141 K C -0.074 176.614 176.600 0.148 0.000 1.036 141 K CA -0.085 56.269 56.287 0.112 0.000 1.029 141 K CB 0.304 32.900 32.500 0.158 0.000 1.317 141 K HN 0.592 nan 8.250 nan 0.000 0.555 142 L N 1.019 122.299 121.223 0.094 0.000 2.395 142 L HA -0.056 4.285 4.340 0.001 0.000 0.218 142 L C 1.995 178.855 176.870 -0.016 0.000 1.130 142 L CA 0.427 55.310 54.840 0.071 0.000 0.826 142 L CB -0.052 42.060 42.059 0.089 0.000 0.941 142 L HN 0.495 nan 8.230 nan 0.000 0.451 143 S N 0.841 116.439 115.700 -0.170 0.000 2.401 143 S HA -0.190 4.280 4.470 0.001 0.000 0.236 143 S C -0.494 173.991 174.600 -0.193 0.000 1.058 143 S CA 2.220 60.151 58.200 -0.449 0.000 1.151 143 S CB -1.213 61.649 63.200 -0.563 0.000 1.049 143 S HN 0.318 nan 8.310 nan 0.000 0.432 144 P HA 0.019 nan 4.420 nan 0.000 0.234 144 P C 1.204 178.486 177.300 -0.029 0.000 1.167 144 P CA 1.084 64.140 63.100 -0.073 0.000 0.763 144 P CB -0.357 31.243 31.700 -0.166 0.000 0.835 145 T N -4.252 110.317 114.554 0.025 0.000 3.057 145 T HA 0.143 4.494 4.350 0.001 0.000 0.254 145 T C 0.766 175.590 174.700 0.206 0.000 1.094 145 T CA -0.009 62.130 62.100 0.064 0.000 1.088 145 T CB -0.609 68.291 68.868 0.053 0.000 0.934 145 T HN -0.052 nan 8.240 nan 0.000 0.497 146 I N 2.951 123.615 120.570 0.156 0.000 2.496 146 I HA 0.228 4.398 4.170 0.001 0.000 0.285 146 I C -0.026 176.157 176.117 0.109 0.000 1.080 146 I CA -0.498 60.888 61.300 0.144 0.000 1.404 146 I CB 0.608 38.678 38.000 0.115 0.000 1.403 146 I HN 0.090 nan 8.210 nan 0.000 0.539 147 D N 7.127 127.409 120.400 -0.198 0.000 2.365 147 D HA 0.114 4.755 4.640 0.001 0.000 0.237 147 D C 0.912 177.036 176.300 -0.293 0.000 1.190 147 D CA -0.334 53.218 54.000 -0.748 0.000 0.867 147 D CB 0.883 41.013 40.800 -1.117 0.000 1.050 147 D HN 0.316 nan 8.370 nan 0.000 0.491 148 M N 3.077 122.551 119.600 -0.209 0.000 2.435 148 M HA -0.151 4.330 4.480 0.001 0.000 0.262 148 M C 0.588 176.723 176.300 -0.276 0.000 1.065 148 M CA 1.065 56.255 55.300 -0.184 0.000 1.076 148 M CB -0.750 31.728 32.600 -0.204 0.000 1.403 148 M HN 0.558 nan 8.290 nan 0.000 0.454 149 Y N -1.020 119.205 120.300 -0.125 0.000 2.466 149 Y HA 0.083 4.634 4.550 0.000 0.000 0.272 149 Y C 0.920 176.766 175.900 -0.089 0.000 1.169 149 Y CA -0.520 57.526 58.100 -0.089 0.000 1.285 149 Y CB 0.049 38.449 38.460 -0.101 0.000 1.078 149 Y HN 0.095 nan 8.280 nan 0.000 0.523 150 D N 1.524 121.918 120.400 -0.011 0.000 2.402 150 D HA 0.035 4.675 4.640 0.001 0.000 0.235 150 D C 0.486 176.783 176.300 -0.005 0.000 1.226 150 D CA -0.049 53.935 54.000 -0.026 0.000 0.918 150 D CB 0.437 41.191 40.800 -0.076 0.000 1.043 150 D HN 0.313 nan 8.370 nan 0.000 0.506 151 R N 1.894 122.416 120.500 0.037 0.000 2.362 151 R HA 0.040 4.380 4.340 0.001 0.000 0.204 151 R C 1.552 177.943 176.300 0.152 0.000 1.088 151 R CA 0.323 56.474 56.100 0.086 0.000 1.121 151 R CB 0.275 30.594 30.300 0.031 0.000 0.954 151 R HN 0.364 nan 8.270 nan 0.000 0.478 152 G N 0.757 109.575 108.800 0.030 0.000 2.768 152 G HA2 -0.129 3.831 3.960 0.001 0.000 0.201 152 G HA3 -0.129 3.831 3.960 0.001 0.000 0.201 152 G C 0.856 175.561 174.900 -0.326 0.000 1.089 152 G CA -0.044 45.071 45.100 0.025 0.000 0.787 152 G HN 0.437 nan 8.290 nan 0.000 0.547 153 N N -0.696 117.740 118.700 -0.441 0.000 2.082 153 N HA -0.027 4.713 4.740 0.001 0.000 0.228 153 N C 1.620 176.893 175.510 -0.396 0.000 1.341 153 N CA 0.621 53.389 53.050 -0.471 0.000 0.873 153 N CB -0.800 37.692 38.487 0.009 0.000 1.137 153 N HN 0.248 nan 8.380 nan 0.000 0.505 154 C N 0.070 119.147 119.300 -0.370 0.000 2.419 154 C HA 0.154 4.614 4.460 0.001 0.000 0.281 154 C C 1.755 176.775 174.990 0.050 0.000 1.336 154 C CA 0.093 59.076 59.018 -0.058 0.000 1.770 154 C CB -1.908 25.841 27.740 0.014 0.000 1.929 154 C HN 0.428 nan 8.230 nan 0.000 0.509 155 F N -0.646 119.380 119.950 0.128 0.000 2.765 155 F HA 0.467 4.995 4.527 0.000 0.000 0.302 155 F C 1.733 177.571 175.800 0.064 0.000 1.111 155 F CA -0.573 57.488 58.000 0.100 0.000 1.359 155 F CB -0.848 38.203 39.000 0.085 0.000 1.097 155 F HN 0.055 nan 8.300 nan 0.000 0.577 156 I N 0.104 120.622 120.570 -0.087 0.000 2.499 156 I HA 0.084 4.255 4.170 0.001 0.000 0.243 156 I C 0.688 176.684 176.117 -0.203 0.000 1.085 156 I CA 0.286 61.446 61.300 -0.233 0.000 1.422 156 I CB -0.690 36.904 38.000 -0.676 0.000 1.165 156 I HN -0.052 nan 8.210 nan 0.000 0.440 157 F N 0.961 120.985 119.950 0.124 0.000 2.389 157 F HA 0.529 5.056 4.527 0.000 0.000 0.337 157 F C 0.593 176.540 175.800 0.245 0.000 1.112 157 F CA -0.306 57.781 58.000 0.144 0.000 1.192 157 F CB 0.776 39.837 39.000 0.101 0.000 1.185 157 F HN 0.023 nan 8.300 nan 0.000 0.552 158 A N 1.077 124.139 122.820 0.404 0.000 2.535 158 A HA 0.729 5.049 4.320 0.001 0.000 0.296 158 A C -1.771 175.976 177.584 0.271 0.000 1.248 158 A CA -0.829 51.457 52.037 0.415 0.000 0.686 158 A CB 1.242 20.447 19.000 0.341 0.000 1.315 158 A HN 0.543 nan 8.150 nan 0.000 0.460 159 D N -1.125 119.432 120.400 0.261 0.000 2.433 159 D HA 0.752 5.393 4.640 0.001 0.000 0.236 159 D C 0.062 176.450 176.300 0.145 0.000 1.026 159 D CA 0.783 54.891 54.000 0.180 0.000 0.884 159 D CB 1.825 42.727 40.800 0.170 0.000 1.384 159 D HN 1.336 nan 8.370 nan 0.000 0.477 160 G N -1.043 107.838 108.800 0.136 0.000 2.336 160 G HA2 0.614 4.574 3.960 0.001 0.000 0.300 160 G HA3 0.614 4.574 3.960 0.001 0.000 0.300 160 G C -1.942 173.040 174.900 0.137 0.000 1.375 160 G CA -0.174 45.004 45.100 0.131 0.000 0.885 160 G HN 0.646 nan 8.290 nan 0.000 0.599 161 A N -1.135 121.782 122.820 0.161 0.000 2.556 161 A HA 1.174 5.495 4.320 0.001 0.000 0.294 161 A C -0.234 177.401 177.584 0.085 0.000 1.091 161 A CA 0.194 52.301 52.037 0.117 0.000 0.704 161 A CB 1.690 20.769 19.000 0.131 0.000 1.300 161 A HN 2.668 nan 8.150 nan 0.000 0.406 162 A N -0.197 122.643 122.820 0.034 0.000 2.547 162 A HA 0.823 5.143 4.320 0.001 0.000 0.298 162 A C -0.573 177.016 177.584 0.008 0.000 1.062 162 A CA 0.267 52.309 52.037 0.010 0.000 0.748 162 A CB 0.614 19.589 19.000 -0.042 0.000 1.288 162 A HN 2.543 nan 8.150 nan 0.000 0.396 163 A N 0.983 123.827 122.820 0.040 0.000 2.384 163 A HA 0.914 5.235 4.320 0.001 0.000 0.312 163 A C -0.171 177.469 177.584 0.094 0.000 1.113 163 A CA -0.134 51.952 52.037 0.082 0.000 0.779 163 A CB 1.358 20.392 19.000 0.056 0.000 1.307 163 A HN 2.202 nan 8.150 nan 0.000 0.436 164 V N -0.693 119.309 119.914 0.146 0.000 2.715 164 V HA 0.751 4.871 4.120 0.001 0.000 0.310 164 V C -0.316 175.823 176.094 0.074 0.000 1.054 164 V CA -0.846 61.529 62.300 0.124 0.000 0.928 164 V CB 1.315 33.257 31.823 0.198 0.000 1.007 164 V HN 0.595 nan 8.190 nan 0.000 0.437 165 V N 4.398 124.343 119.914 0.051 0.000 2.385 165 V HA 0.324 4.444 4.120 0.001 0.000 0.269 165 V C 0.177 176.288 176.094 0.028 0.000 1.043 165 V CA -0.241 62.076 62.300 0.029 0.000 0.906 165 V CB 1.213 33.048 31.823 0.021 0.000 0.995 165 V HN 0.748 nan 8.190 nan 0.000 0.467 166 V N 4.932 124.855 119.914 0.015 0.000 2.407 166 V HA 0.910 5.030 4.120 0.001 0.000 0.278 166 V C 0.702 176.799 176.094 0.005 0.000 1.037 166 V CA 0.122 62.428 62.300 0.009 0.000 0.900 166 V CB 1.011 32.830 31.823 -0.007 0.000 0.983 166 V HN 0.996 nan 8.190 nan 0.000 0.459 167 G N 2.782 111.586 108.800 0.008 0.000 2.645 167 G HA2 0.482 4.442 3.960 0.001 0.000 0.292 167 G HA3 0.482 4.442 3.960 0.001 0.000 0.292 167 G C -1.181 173.721 174.900 0.004 0.000 1.415 167 G CA -0.657 44.445 45.100 0.004 0.000 0.785 167 G HN 0.620 nan 8.290 nan 0.000 0.483 168 E N -0.074 120.124 120.200 -0.003 0.000 2.415 168 E HA 0.377 4.728 4.350 0.001 0.000 0.263 168 E C 0.008 176.601 176.600 -0.013 0.000 0.995 168 E CA 0.269 56.663 56.400 -0.009 0.000 0.915 168 E CB 0.380 30.071 29.700 -0.016 0.000 0.951 168 E HN 0.527 nan 8.360 nan 0.000 0.449 169 T N 1.627 116.172 114.554 -0.015 0.000 2.916 169 T HA 0.346 4.696 4.350 0.001 0.000 0.292 169 T C -2.151 172.499 174.700 -0.084 0.000 1.055 169 T CA -1.735 60.350 62.100 -0.025 0.000 1.009 169 T CB 1.524 70.403 68.868 0.018 0.000 1.118 169 T HN 0.202 nan 8.240 nan 0.000 0.497 170 P HA 0.071 nan 4.420 nan 0.000 0.215 170 P C -0.281 176.695 177.300 -0.541 0.000 1.157 170 P CA 1.007 63.858 63.100 -0.415 0.000 0.868 170 P CB -0.026 31.325 31.700 -0.582 0.000 0.788 171 F N -1.874 118.082 119.950 0.009 0.000 2.507 171 F HA 0.440 4.967 4.527 0.000 0.000 0.327 171 F C 0.790 176.597 175.800 0.011 0.000 1.068 171 F CA -1.442 56.564 58.000 0.010 0.000 0.965 171 F CB 0.182 39.188 39.000 0.010 0.000 1.192 171 F HN -0.371 nan 8.300 nan 0.000 0.476 172 Q N 1.072 121.000 119.800 0.214 0.000 2.262 172 Q HA 0.235 4.576 4.340 0.001 0.000 0.298 172 Q C 0.741 176.805 176.000 0.106 0.000 1.083 172 Q CA 0.698 56.573 55.803 0.119 0.000 0.962 172 Q CB 0.847 29.642 28.738 0.095 0.000 1.104 172 Q HN 0.831 nan 8.270 nan 0.000 0.376 173 G N 3.882 112.730 108.800 0.079 0.000 2.850 173 G HA2 0.239 4.199 3.960 0.001 0.000 0.211 173 G HA3 0.239 4.199 3.960 0.001 0.000 0.211 173 G C 0.018 174.950 174.900 0.054 0.000 1.124 173 G CA -0.129 45.013 45.100 0.070 0.000 0.769 173 G HN 0.565 nan 8.290 nan 0.000 0.535 174 I N 1.067 121.664 120.570 0.044 0.000 2.466 174 I HA 0.466 4.637 4.170 0.001 0.000 0.289 174 I C 0.739 176.875 176.117 0.031 0.000 1.026 174 I CA -0.993 60.328 61.300 0.034 0.000 1.078 174 I CB 2.191 40.203 38.000 0.020 0.000 1.249 174 I HN 0.030 nan 8.210 nan 0.000 0.429 175 G N 5.582 114.401 108.800 0.031 0.000 2.621 175 G HA2 0.470 4.431 3.960 0.001 0.000 0.271 175 G HA3 0.470 4.431 3.960 0.001 0.000 0.271 175 G C -2.686 172.228 174.900 0.022 0.000 1.236 175 G CA -1.106 44.011 45.100 0.028 0.000 0.958 175 G HN 0.320 nan 8.290 nan 0.000 0.512 176 P HA 0.192 nan 4.420 nan 0.000 0.271 176 P C 0.198 177.509 177.300 0.018 0.000 1.220 176 P CA -0.080 63.032 63.100 0.021 0.000 0.768 176 P CB 0.440 32.154 31.700 0.024 0.000 0.848 177 T N 2.240 116.800 114.554 0.011 0.000 2.905 177 T HA 0.106 4.456 4.350 0.001 0.000 0.299 177 T C 0.339 175.045 174.700 0.011 0.000 1.024 177 T CA 0.137 62.236 62.100 -0.003 0.000 1.151 177 T CB -0.100 68.766 68.868 -0.003 0.000 0.987 177 T HN 0.089 nan 8.240 nan 0.000 0.535 178 V N 2.737 122.657 119.914 0.009 0.000 2.407 178 V HA 0.746 4.866 4.120 0.001 0.000 0.291 178 V C 0.167 176.280 176.094 0.032 0.000 1.018 178 V CA -0.637 61.691 62.300 0.047 0.000 0.842 178 V CB 1.019 32.889 31.823 0.079 0.000 0.996 178 V HN 1.175 nan 8.190 nan 0.000 0.426 179 A N 3.600 126.420 122.820 0.001 0.000 2.564 179 A HA 1.092 5.412 4.320 0.001 0.000 0.288 179 A C -0.069 177.346 177.584 -0.282 0.000 1.164 179 A CA -0.135 51.790 52.037 -0.186 0.000 0.712 179 A CB 2.181 21.023 19.000 -0.264 0.000 1.303 179 A HN 1.594 nan 8.150 nan 0.000 0.418 180 G N -1.329 107.019 108.800 -0.754 0.000 2.317 180 G HA2 0.714 4.675 3.960 0.001 0.000 0.293 180 G HA3 0.714 4.675 3.960 0.001 0.000 0.293 180 G C -0.741 173.675 174.900 -0.807 0.000 1.287 180 G CA 0.612 45.299 45.100 -0.688 0.000 0.850 180 G HN 2.183 nan 8.290 nan 0.000 0.515 181 S N -1.303 114.274 115.700 -0.205 0.000 2.683 181 S HA 0.733 5.203 4.470 0.001 0.000 0.269 181 S C -2.277 172.470 174.600 0.246 0.000 1.165 181 S CA -0.537 57.722 58.200 0.097 0.000 0.840 181 S CB 2.382 65.604 63.200 0.037 0.000 1.169 181 S HN 1.023 nan 8.310 nan 0.000 0.490 182 D N -0.511 119.976 120.400 0.145 0.000 2.337 182 D HA 0.454 5.094 4.640 0.001 0.000 0.238 182 D C 0.884 177.166 176.300 -0.030 0.000 1.331 182 D CA 0.044 54.092 54.000 0.080 0.000 0.967 182 D CB 0.781 41.632 40.800 0.085 0.000 1.382 182 D HN 0.701 nan 8.370 nan 0.000 0.549 183 G N 1.811 110.609 108.800 -0.003 0.000 2.443 183 G HA2 -0.194 3.766 3.960 0.001 0.000 0.219 183 G HA3 -0.194 3.766 3.960 0.001 0.000 0.219 183 G C 1.147 176.028 174.900 -0.033 0.000 1.131 183 G CA 0.409 45.495 45.100 -0.023 0.000 0.775 183 G HN 0.413 nan 8.290 nan 0.000 0.547 184 E N 0.846 121.034 120.200 -0.021 0.000 2.204 184 E HA -0.117 4.233 4.350 0.001 0.000 0.195 184 E C 1.759 178.335 176.600 -0.040 0.000 0.990 184 E CA 0.784 57.173 56.400 -0.018 0.000 0.821 184 E CB -0.123 29.578 29.700 0.002 0.000 0.750 184 E HN 0.594 nan 8.360 nan 0.000 0.477 185 Q N -0.313 119.439 119.800 -0.080 0.000 2.201 185 Q HA 0.367 4.707 4.340 0.001 0.000 0.236 185 Q C 1.472 177.389 176.000 -0.138 0.000 0.857 185 Q CA 0.080 55.812 55.803 -0.118 0.000 1.025 185 Q CB 0.784 29.401 28.738 -0.201 0.000 1.124 185 Q HN 0.131 nan 8.270 nan 0.000 0.473 186 A N 2.450 125.212 122.820 -0.097 0.000 1.917 186 A HA -0.234 4.086 4.320 0.001 0.000 0.219 186 A C 1.804 179.345 177.584 -0.070 0.000 1.182 186 A CA 2.049 54.035 52.037 -0.085 0.000 0.633 186 A CB -0.324 18.643 19.000 -0.055 0.000 0.819 186 A HN 0.533 nan 8.150 nan 0.000 0.448 187 D N -0.163 120.206 120.400 -0.053 0.000 2.363 187 D HA 0.230 4.870 4.640 0.001 0.000 0.226 187 D C 1.546 177.831 176.300 -0.025 0.000 1.020 187 D CA 0.889 54.867 54.000 -0.036 0.000 0.892 187 D CB -0.400 40.384 40.800 -0.027 0.000 0.900 187 D HN 0.373 nan 8.370 nan 0.000 0.531 188 A N 0.922 123.718 122.820 -0.039 0.000 1.873 188 A HA -0.070 4.250 4.320 0.001 0.000 0.218 188 A C 1.381 178.979 177.584 0.023 0.000 1.193 188 A CA 0.913 52.941 52.037 -0.015 0.000 0.629 188 A CB -0.421 18.543 19.000 -0.060 0.000 0.826 188 A HN 0.370 nan 8.150 nan 0.000 0.447 189 I N -0.130 120.448 120.570 0.013 0.000 2.382 189 I HA 0.443 4.613 4.170 0.001 0.000 0.286 189 I C -0.125 175.991 176.117 -0.001 0.000 1.002 189 I CA -0.556 60.772 61.300 0.046 0.000 1.135 189 I CB 1.531 39.588 38.000 0.095 0.000 1.288 189 I HN 0.509 nan 8.210 nan 0.000 0.448 190 R N 4.575 125.065 120.500 -0.017 0.000 2.710 190 R HA 0.447 4.787 4.340 0.001 0.000 0.270 190 R C -1.450 174.800 176.300 -0.084 0.000 1.021 190 R CA -1.002 55.067 56.100 -0.050 0.000 0.889 190 R CB 1.661 31.933 30.300 -0.046 0.000 1.243 190 R HN 0.540 nan 8.270 nan 0.000 0.464 191 Q N 1.691 121.417 119.800 -0.123 0.000 2.288 191 Q HA 0.050 4.391 4.340 0.001 0.000 0.258 191 Q C 0.030 175.918 176.000 -0.187 0.000 0.957 191 Q CA -0.305 55.380 55.803 -0.197 0.000 0.919 191 Q CB 1.192 29.753 28.738 -0.295 0.000 1.185 191 Q HN 0.754 nan 8.270 nan 0.000 0.408 192 D N 4.456 124.756 120.400 -0.167 0.000 2.224 192 D HA -0.075 4.565 4.640 0.001 0.000 0.205 192 D C 0.296 176.512 176.300 -0.140 0.000 0.965 192 D CA 0.963 54.894 54.000 -0.115 0.000 0.852 192 D CB 0.140 40.907 40.800 -0.055 0.000 0.947 192 D HN 0.468 nan 8.370 nan 0.000 0.494 193 I N 1.276 121.708 120.570 -0.231 0.000 2.534 193 I HA 0.142 4.312 4.170 0.001 0.000 0.288 193 I C -0.762 175.178 176.117 -0.295 0.000 1.077 193 I CA -1.358 59.818 61.300 -0.206 0.000 1.051 193 I CB 2.161 40.051 38.000 -0.184 0.000 1.234 193 I HN -0.185 nan 8.210 nan 0.000 0.425 194 D N 3.503 123.801 120.400 -0.170 0.000 2.378 194 D HA -0.027 4.613 4.640 0.001 0.000 0.238 194 D C 0.586 176.853 176.300 -0.054 0.000 1.180 194 D CA 0.062 53.971 54.000 -0.152 0.000 0.895 194 D CB 0.826 41.606 40.800 -0.034 0.000 1.192 194 D HN 0.493 nan 8.370 nan 0.000 0.438 195 W N 0.545 121.891 121.300 0.077 0.000 2.388 195 W HA -0.059 4.602 4.660 0.000 0.000 0.294 195 W C 1.884 178.479 176.519 0.125 0.000 1.212 195 W CA -0.401 57.026 57.345 0.138 0.000 1.271 195 W CB -0.068 29.451 29.460 0.098 0.000 1.126 195 W HN 0.365 nan 8.180 nan 0.000 0.535 196 I N -0.022 120.717 120.570 0.282 0.000 2.353 196 I HA -0.195 3.975 4.170 0.001 0.000 0.248 196 I C 2.149 178.331 176.117 0.108 0.000 1.119 196 I CA 1.488 62.880 61.300 0.153 0.000 1.417 196 I CB -1.731 36.328 38.000 0.099 0.000 1.078 196 I HN -0.066 nan 8.210 nan 0.000 0.421 197 T N 1.422 116.044 114.554 0.113 0.000 2.746 197 T HA -0.196 4.154 4.350 0.001 0.000 0.267 197 T C 1.744 176.523 174.700 0.132 0.000 1.039 197 T CA 1.277 63.429 62.100 0.087 0.000 1.142 197 T CB -0.461 68.444 68.868 0.061 0.000 0.866 197 T HN 0.234 nan 8.240 nan 0.000 0.444 198 F N 2.542 122.506 119.950 0.023 0.000 2.102 198 F HA 0.051 4.578 4.527 0.001 0.000 0.298 198 F C 2.427 178.263 175.800 0.060 0.000 1.105 198 F CA 0.758 58.779 58.000 0.034 0.000 1.239 198 F CB -1.014 38.019 39.000 0.056 0.000 0.991 198 F HN 0.143 nan 8.300 nan 0.000 0.474 199 A N 0.000 122.737 122.820 -0.139 0.000 1.908 199 A HA -0.251 4.069 4.320 0.001 0.000 0.218 199 A C 2.155 179.621 177.584 -0.196 0.000 1.181 199 A CA 1.962 53.837 52.037 -0.271 0.000 0.627 199 A CB -0.925 18.025 19.000 -0.084 0.000 0.818 199 A HN 0.606 nan 8.150 nan 0.000 0.445 200 Q N -1.646 118.103 119.800 -0.086 0.000 2.311 200 Q HA -0.051 4.289 4.340 0.001 0.000 0.203 200 Q C 1.676 177.642 176.000 -0.057 0.000 0.954 200 Q CA 1.313 57.081 55.803 -0.058 0.000 0.885 200 Q CB 0.026 28.753 28.738 -0.020 0.000 0.963 200 Q HN 0.796 nan 8.270 nan 0.000 0.471 201 N N -0.467 118.201 118.700 -0.054 0.000 3.327 201 N HA 0.101 4.842 4.740 0.001 0.000 0.196 201 N C -0.680 174.806 175.510 -0.040 0.000 1.296 201 N CA -0.119 52.915 53.050 -0.027 0.000 1.122 201 N CB 0.608 39.106 38.487 0.018 0.000 1.279 201 N HN -0.021 nan 8.380 nan 0.000 0.559 202 R N -0.328 120.054 120.500 -0.196 0.000 2.888 202 R HA 0.685 5.025 4.340 0.001 0.000 0.266 202 R C -2.848 172.925 176.300 -0.878 0.000 1.020 202 R CA -1.780 53.836 56.100 -0.806 0.000 0.963 202 R CB 1.218 31.077 30.300 -0.734 0.000 1.197 202 R HN 0.092 nan 8.270 nan 0.000 0.481 203 P HA 0.260 nan 4.420 nan 0.000 0.281 203 P C -1.357 175.426 177.300 -0.862 0.000 1.252 203 P CA -0.195 62.396 63.100 -0.849 0.000 0.778 203 P CB 0.361 31.412 31.700 -1.082 0.000 0.895 204 F N 0.507 120.286 119.950 -0.286 0.000 2.611 204 F HA 0.412 4.939 4.527 0.000 0.000 0.324 204 F C 0.228 175.918 175.800 -0.183 0.000 1.061 204 F CA -1.216 56.669 58.000 -0.193 0.000 0.954 204 F CB 1.328 40.258 39.000 -0.116 0.000 1.301 204 F HN 0.009 nan 8.300 nan 0.000 0.482 205 V N 3.636 123.584 119.914 0.058 0.000 2.614 205 V HA 0.464 4.584 4.120 0.001 0.000 0.291 205 V C -0.656 175.441 176.094 0.005 0.000 1.049 205 V CA -0.271 61.989 62.300 -0.067 0.000 1.038 205 V CB 0.447 32.104 31.823 -0.276 0.000 0.980 205 V HN 0.566 nan 8.190 nan 0.000 0.481 206 R N 6.026 126.528 120.500 0.004 0.000 2.532 206 R HA 0.561 4.901 4.340 0.001 0.000 0.297 206 R C -1.284 175.062 176.300 0.076 0.000 0.984 206 R CA -0.686 55.441 56.100 0.045 0.000 0.884 206 R CB 1.585 31.900 30.300 0.025 0.000 1.182 206 R HN 0.668 nan 8.270 nan 0.000 0.442 207 L N 1.010 122.304 121.223 0.119 0.000 2.365 207 L HA 0.493 4.833 4.340 0.001 0.000 0.273 207 L C -0.423 176.513 176.870 0.110 0.000 1.000 207 L CA -0.132 54.797 54.840 0.148 0.000 0.819 207 L CB 1.910 44.111 42.059 0.237 0.000 1.284 207 L HN 0.397 nan 8.230 nan 0.000 0.418 208 E N 4.127 124.389 120.200 0.103 0.000 2.079 208 E HA 0.247 4.597 4.350 0.001 0.000 0.252 208 E C 0.924 177.599 176.600 0.124 0.000 0.992 208 E CA 0.177 56.634 56.400 0.095 0.000 0.829 208 E CB 1.189 30.933 29.700 0.072 0.000 1.158 208 E HN 0.984 nan 8.360 nan 0.000 0.435 209 G N 4.320 113.199 108.800 0.132 0.000 2.631 209 G HA2 -0.274 3.686 3.960 0.001 0.000 0.219 209 G HA3 -0.274 3.686 3.960 0.001 0.000 0.219 209 G C -0.854 174.155 174.900 0.182 0.000 1.214 209 G CA 0.737 45.933 45.100 0.160 0.000 0.785 209 G HN 0.387 nan 8.290 nan 0.000 0.596 210 P HA -0.038 nan 4.420 nan 0.000 0.215 210 P C 2.149 179.562 177.300 0.189 0.000 1.153 210 P CA 2.111 65.284 63.100 0.123 0.000 0.853 210 P CB -0.229 31.517 31.700 0.076 0.000 0.788 211 A N -0.788 122.130 122.820 0.163 0.000 1.930 211 A HA -0.120 4.200 4.320 0.001 0.000 0.217 211 A C 2.269 179.990 177.584 0.229 0.000 1.175 211 A CA 1.755 53.892 52.037 0.168 0.000 0.627 211 A CB -1.541 17.522 19.000 0.106 0.000 0.815 211 A HN 0.063 nan 8.150 nan 0.000 0.443 212 V N -1.661 118.395 119.914 0.235 0.000 2.535 212 V HA -0.119 4.001 4.120 0.001 0.000 0.246 212 V C 2.168 178.452 176.094 0.317 0.000 1.045 212 V CA 1.483 63.963 62.300 0.299 0.000 1.058 212 V CB -0.950 31.029 31.823 0.259 0.000 0.689 212 V HN 0.587 nan 8.190 nan 0.000 0.461 213 F N 1.281 121.304 119.950 0.120 0.000 2.046 213 F HA -0.229 4.299 4.527 0.001 0.000 0.297 213 F C 2.760 178.521 175.800 -0.064 0.000 1.123 213 F CA 2.328 60.337 58.000 0.015 0.000 1.199 213 F CB -0.216 38.782 39.000 -0.004 0.000 0.972 213 F HN -0.097 nan 8.300 nan 0.000 0.474 214 R N -0.414 120.299 120.500 0.355 0.000 2.094 214 R HA -0.282 4.059 4.340 0.001 0.000 0.239 214 R C 2.247 178.668 176.300 0.201 0.000 1.137 214 R CA 2.406 58.681 56.100 0.292 0.000 0.943 214 R CB -1.303 29.219 30.300 0.370 0.000 0.850 214 R HN 0.571 nan 8.270 nan 0.000 0.433 215 W N 0.820 122.150 121.300 0.050 0.000 2.311 215 W HA -0.251 4.410 4.660 0.001 0.000 0.326 215 W C 2.200 178.642 176.519 -0.128 0.000 1.239 215 W CA 2.665 60.015 57.345 0.009 0.000 1.258 215 W CB -0.798 28.683 29.460 0.035 0.000 1.165 215 W HN 0.229 nan 8.180 nan 0.000 0.466 216 A N 0.570 123.173 122.820 -0.362 0.000 1.902 216 A HA -0.033 4.288 4.320 0.001 0.000 0.217 216 A C 2.105 179.199 177.584 -0.816 0.000 1.181 216 A CA 2.755 54.240 52.037 -0.919 0.000 0.623 216 A CB -1.612 16.786 19.000 -1.003 0.000 0.818 216 A HN 0.526 nan 8.150 nan 0.000 0.443 217 A N -1.502 120.869 122.820 -0.748 0.000 1.933 217 A HA 0.051 4.371 4.320 0.001 0.000 0.218 217 A C 1.665 178.839 177.584 -0.684 0.000 1.175 217 A CA 1.602 53.122 52.037 -0.861 0.000 0.628 217 A CB -0.540 17.744 19.000 -1.193 0.000 0.814 217 A HN 0.490 nan 8.150 nan 0.000 0.444 218 F N -1.380 118.421 119.950 -0.248 0.000 2.704 218 F HA 0.274 4.802 4.527 0.000 0.000 0.304 218 F C 1.909 177.564 175.800 -0.242 0.000 1.094 218 F CA 0.227 58.117 58.000 -0.183 0.000 1.275 218 F CB 0.462 39.410 39.000 -0.087 0.000 1.073 218 F HN 0.002 nan 8.300 nan 0.000 0.586 219 K N -0.845 119.397 120.400 -0.263 0.000 2.329 219 K HA 0.216 4.536 4.320 0.001 0.000 0.198 219 K C 1.726 178.047 176.600 -0.464 0.000 1.085 219 K CA 0.451 56.512 56.287 -0.376 0.000 0.961 219 K CB -0.085 32.076 32.500 -0.564 0.000 0.971 219 K HN 0.114 nan 8.250 nan 0.000 0.502 220 M N 0.722 119.990 119.600 -0.554 0.000 2.557 220 M HA 0.029 4.510 4.480 0.001 0.000 0.259 220 M C 1.872 178.010 176.300 -0.270 0.000 1.086 220 M CA 0.697 55.715 55.300 -0.471 0.000 1.096 220 M CB -1.342 30.957 32.600 -0.502 0.000 1.424 220 M HN 0.149 nan 8.290 nan 0.000 0.488 221 G N 0.513 109.173 108.800 -0.234 0.000 2.433 221 G HA2 -0.206 3.754 3.960 0.001 0.000 0.216 221 G HA3 -0.206 3.754 3.960 0.001 0.000 0.216 221 G C 1.250 176.067 174.900 -0.138 0.000 1.186 221 G CA 0.754 45.757 45.100 -0.161 0.000 0.779 221 G HN 0.349 nan 8.290 nan 0.000 0.543 222 D N 0.264 120.578 120.400 -0.144 0.000 2.117 222 D HA -0.081 4.560 4.640 0.001 0.000 0.198 222 D C 2.814 179.047 176.300 -0.113 0.000 0.982 222 D CA 0.740 54.673 54.000 -0.113 0.000 0.828 222 D CB -0.410 40.328 40.800 -0.104 0.000 0.967 222 D HN 0.190 nan 8.370 nan 0.000 0.464 223 V N 1.274 121.078 119.914 -0.183 0.000 2.332 223 V HA -0.202 3.918 4.120 0.001 0.000 0.248 223 V C 2.593 178.655 176.094 -0.053 0.000 1.055 223 V CA 2.048 64.256 62.300 -0.154 0.000 1.038 223 V CB -1.091 30.527 31.823 -0.342 0.000 0.651 223 V HN 0.238 nan 8.190 nan 0.000 0.450 224 G N -0.681 108.083 108.800 -0.060 0.000 2.422 224 G HA2 -0.254 3.706 3.960 0.001 0.000 0.218 224 G HA3 -0.254 3.706 3.960 0.001 0.000 0.218 224 G C 1.789 176.673 174.900 -0.027 0.000 1.146 224 G CA 0.729 45.819 45.100 -0.016 0.000 0.769 224 G HN 0.419 nan 8.290 nan 0.000 0.547 225 R N -0.219 120.251 120.500 -0.048 0.000 2.090 225 R HA 0.081 4.422 4.340 0.001 0.000 0.228 225 R C 2.866 179.156 176.300 -0.017 0.000 1.110 225 R CA 0.740 56.816 56.100 -0.040 0.000 0.973 225 R CB -0.155 30.116 30.300 -0.048 0.000 0.869 225 R HN 0.263 nan 8.270 nan 0.000 0.440 226 R N -0.043 120.452 120.500 -0.008 0.000 2.081 226 R HA -0.078 4.262 4.340 0.001 0.000 0.235 226 R C 2.306 178.619 176.300 0.022 0.000 1.131 226 R CA 1.342 57.449 56.100 0.013 0.000 0.960 226 R CB -0.397 29.921 30.300 0.029 0.000 0.856 226 R HN 0.185 nan 8.270 nan 0.000 0.436 227 A N 1.371 124.208 122.820 0.028 0.000 1.917 227 A HA -0.203 4.117 4.320 0.001 0.000 0.219 227 A C 2.185 179.786 177.584 0.028 0.000 1.182 227 A CA 1.732 53.791 52.037 0.037 0.000 0.633 227 A CB -0.459 18.572 19.000 0.052 0.000 0.819 227 A HN 0.223 nan 8.150 nan 0.000 0.448 228 M N -1.485 118.125 119.600 0.017 0.000 2.349 228 M HA -0.058 4.422 4.480 0.001 0.000 0.266 228 M C 1.737 178.041 176.300 0.006 0.000 1.076 228 M CA 1.509 56.815 55.300 0.010 0.000 1.126 228 M CB -0.409 32.189 32.600 -0.003 0.000 1.392 228 M HN 0.395 nan 8.290 nan 0.000 0.440 229 D N 0.930 121.334 120.400 0.005 0.000 2.097 229 D HA -0.087 4.554 4.640 0.001 0.000 0.195 229 D C 1.988 178.294 176.300 0.011 0.000 0.989 229 D CA 1.665 55.668 54.000 0.005 0.000 0.827 229 D CB 0.155 40.958 40.800 0.006 0.000 0.966 229 D HN 0.282 nan 8.370 nan 0.000 0.456 230 A N 0.033 122.863 122.820 0.017 0.000 2.015 230 A HA 0.126 4.447 4.320 0.001 0.000 0.219 230 A C 2.138 179.734 177.584 0.019 0.000 1.163 230 A CA 1.667 53.716 52.037 0.020 0.000 0.646 230 A CB -0.531 18.484 19.000 0.025 0.000 0.806 230 A HN 0.274 nan 8.150 nan 0.000 0.448 231 A N -1.601 121.231 122.820 0.019 0.000 2.218 231 A HA 0.418 4.738 4.320 0.001 0.000 0.209 231 A C 1.705 179.297 177.584 0.013 0.000 1.168 231 A CA 1.093 53.141 52.037 0.019 0.000 0.804 231 A CB -0.879 18.134 19.000 0.022 0.000 0.834 231 A HN 1.843 nan 8.150 nan 0.000 0.482 232 G N -0.529 108.276 108.800 0.009 0.000 2.246 232 G HA2 -0.067 3.893 3.960 0.001 0.000 0.273 232 G HA3 -0.067 3.893 3.960 0.001 0.000 0.273 232 G C 0.121 175.021 174.900 0.000 0.000 1.055 232 G CA 0.536 45.639 45.100 0.004 0.000 0.851 232 G HN 1.738 nan 8.290 nan 0.000 0.500 233 V N -3.474 116.440 119.914 -0.000 0.000 2.735 233 V HA 0.865 4.985 4.120 0.001 0.000 0.310 233 V C 0.271 176.360 176.094 -0.009 0.000 1.061 233 V CA -1.877 60.421 62.300 -0.004 0.000 0.913 233 V CB 1.660 33.483 31.823 0.001 0.000 1.005 233 V HN 0.390 nan 8.190 nan 0.000 0.428 234 R N 3.291 123.783 120.500 -0.014 0.000 2.457 234 R HA 0.416 4.756 4.340 0.001 0.000 0.284 234 R C -1.940 174.345 176.300 -0.025 0.000 1.024 234 R CA -1.693 54.395 56.100 -0.020 0.000 1.025 234 R CB 1.104 31.392 30.300 -0.020 0.000 1.063 234 R HN 0.460 nan 8.270 nan 0.000 0.493 235 P HA -0.244 nan 4.420 nan 0.000 0.217 235 P C 0.580 177.852 177.300 -0.046 0.000 1.148 235 P CA 1.414 64.483 63.100 -0.052 0.000 0.834 235 P CB 0.085 31.746 31.700 -0.066 0.000 0.783 236 D N -0.528 119.851 120.400 -0.036 0.000 2.309 236 D HA -0.191 4.449 4.640 0.001 0.000 0.212 236 D C 1.296 177.582 176.300 -0.022 0.000 0.968 236 D CA 1.095 55.078 54.000 -0.030 0.000 0.882 236 D CB -0.742 40.043 40.800 -0.025 0.000 0.918 236 D HN 0.315 nan 8.370 nan 0.000 0.503 237 Q N -0.454 119.334 119.800 -0.020 0.000 2.282 237 Q HA 0.179 4.519 4.340 0.001 0.000 0.206 237 Q C 0.152 176.149 176.000 -0.005 0.000 0.878 237 Q CA -0.381 55.414 55.803 -0.013 0.000 0.944 237 Q CB 0.991 29.722 28.738 -0.013 0.000 1.100 237 Q HN 0.221 nan 8.270 nan 0.000 0.509 238 I N 2.008 122.575 120.570 -0.006 0.000 2.533 238 I HA -0.056 4.114 4.170 0.001 0.000 0.284 238 I C 0.721 176.851 176.117 0.022 0.000 1.109 238 I CA 0.495 61.802 61.300 0.013 0.000 1.412 238 I CB 0.752 38.757 38.000 0.008 0.000 1.396 238 I HN 0.110 nan 8.210 nan 0.000 0.543 239 D N 4.877 125.298 120.400 0.035 0.000 2.262 239 D HA 0.071 4.712 4.640 0.001 0.000 0.212 239 D C 0.176 176.509 176.300 0.054 0.000 0.964 239 D CA 1.114 55.135 54.000 0.035 0.000 0.875 239 D CB 0.901 41.718 40.800 0.028 0.000 0.996 239 D HN 0.218 nan 8.370 nan 0.000 0.497 240 V N 1.062 121.023 119.914 0.079 0.000 2.623 240 V HA 0.275 4.395 4.120 0.001 0.000 0.304 240 V C -1.120 175.081 176.094 0.179 0.000 1.054 240 V CA -0.956 61.403 62.300 0.098 0.000 0.882 240 V CB 2.655 34.515 31.823 0.061 0.000 1.002 240 V HN -0.046 nan 8.190 nan 0.000 0.424 241 F N 5.248 125.198 119.950 0.000 0.000 2.332 241 F HA 0.638 5.165 4.527 0.001 0.000 0.368 241 F C -0.244 175.557 175.800 0.003 0.000 1.110 241 F CA -0.602 57.399 58.000 0.002 0.000 1.087 241 F CB 1.219 40.215 39.000 -0.005 0.000 1.235 241 F HN 0.296 nan 8.300 nan 0.000 0.470 242 V N 8.177 127.879 119.914 -0.354 0.000 2.240 242 V HA 0.302 4.422 4.120 0.001 0.000 0.265 242 V C -2.224 173.527 176.094 -0.573 0.000 1.073 242 V CA -1.559 60.498 62.300 -0.406 0.000 0.857 242 V CB 0.116 31.842 31.823 -0.162 0.000 1.114 242 V HN 0.543 nan 8.190 nan 0.000 0.469 243 P HA 0.261 nan 4.420 nan 0.000 0.284 243 P C -0.374 176.758 177.300 -0.280 0.000 1.258 243 P CA -0.591 62.214 63.100 -0.491 0.000 0.824 243 P CB 0.815 32.218 31.700 -0.495 0.000 1.038 244 H N 1.851 120.710 119.070 -0.353 0.000 3.064 244 H HA -0.041 4.515 4.556 0.000 0.000 0.329 244 H C 0.303 175.421 175.328 -0.350 0.000 1.020 244 H CA 0.942 56.724 56.048 -0.444 0.000 1.402 244 H CB 0.247 29.549 29.762 -0.766 0.000 1.379 244 H HN 0.144 nan 8.280 nan 0.000 0.594 245 Q N 4.849 124.147 119.800 -0.837 0.000 3.006 245 Q HA 0.218 4.558 4.340 0.001 0.000 0.260 245 Q C 0.463 176.158 176.000 -0.509 0.000 1.356 245 Q CA 0.363 55.860 55.803 -0.510 0.000 1.070 245 Q CB 0.809 29.336 28.738 -0.352 0.000 1.507 245 Q HN 0.769 nan 8.270 nan 0.000 0.568 246 A N 1.953 124.592 122.820 -0.302 0.000 1.997 246 A HA 0.091 4.411 4.320 0.001 0.000 0.212 246 A C 0.673 178.242 177.584 -0.026 0.000 1.178 246 A CA 0.535 52.531 52.037 -0.068 0.000 0.698 246 A CB 0.407 19.546 19.000 0.231 0.000 0.842 246 A HN 0.545 nan 8.150 nan 0.000 0.458 247 N N -2.371 116.320 118.700 -0.016 0.000 2.999 247 N HA 0.152 4.893 4.740 0.001 0.000 0.244 247 N C 0.109 175.599 175.510 -0.033 0.000 1.106 247 N CA 0.251 53.302 53.050 0.002 0.000 1.018 247 N CB 0.776 39.305 38.487 0.069 0.000 1.600 247 N HN -0.145 nan 8.380 nan 0.000 0.621 248 S N 1.704 117.364 115.700 -0.066 0.000 2.400 248 S HA -0.088 4.383 4.470 0.001 0.000 0.232 248 S C 1.723 176.290 174.600 -0.056 0.000 1.025 248 S CA 0.994 59.143 58.200 -0.085 0.000 0.993 248 S CB -0.058 63.054 63.200 -0.147 0.000 0.808 248 S HN 0.509 nan 8.310 nan 0.000 0.478 249 R N 0.825 121.318 120.500 -0.012 0.000 2.075 249 R HA 0.086 4.427 4.340 0.001 0.000 0.232 249 R C 2.175 178.443 176.300 -0.054 0.000 1.126 249 R CA 0.867 57.002 56.100 0.058 0.000 0.963 249 R CB -0.984 29.458 30.300 0.237 0.000 0.858 249 R HN 0.437 nan 8.270 nan 0.000 0.435 250 I N 1.975 122.388 120.570 -0.263 0.000 2.127 250 I HA -0.308 3.862 4.170 0.001 0.000 0.241 250 I C 1.667 177.625 176.117 -0.266 0.000 1.075 250 I CA 1.411 62.369 61.300 -0.570 0.000 1.334 250 I CB -0.405 37.269 38.000 -0.543 0.000 1.040 250 I HN 0.141 nan 8.210 nan 0.000 0.405 251 N N 0.548 119.191 118.700 -0.094 0.000 2.381 251 N HA -0.149 4.592 4.740 0.001 0.000 0.182 251 N C 1.651 177.189 175.510 0.047 0.000 1.025 251 N CA 0.954 54.020 53.050 0.026 0.000 0.888 251 N CB -0.204 38.298 38.487 0.026 0.000 0.965 251 N HN 0.467 nan 8.380 nan 0.000 0.438 252 E N 0.578 120.770 120.200 -0.013 0.000 2.047 252 E HA -0.029 4.321 4.350 0.001 0.000 0.191 252 E C 1.933 178.518 176.600 -0.024 0.000 0.987 252 E CA 0.596 56.992 56.400 -0.006 0.000 0.799 252 E CB -0.035 29.657 29.700 -0.014 0.000 0.752 252 E HN 0.262 nan 8.360 nan 0.000 0.449 253 L N 0.674 121.857 121.223 -0.067 0.000 2.056 253 L HA -0.181 4.159 4.340 0.001 0.000 0.207 253 L C 2.440 179.249 176.870 -0.101 0.000 1.078 253 L CA 0.793 55.582 54.840 -0.086 0.000 0.749 253 L CB -0.344 41.624 42.059 -0.151 0.000 0.901 253 L HN 0.204 nan 8.230 nan 0.000 0.433 254 L N -0.860 120.294 121.223 -0.115 0.000 2.127 254 L HA -0.210 4.130 4.340 0.001 0.000 0.211 254 L C 2.484 179.258 176.870 -0.160 0.000 1.089 254 L CA 0.850 55.626 54.840 -0.107 0.000 0.757 254 L CB -0.429 41.634 42.059 0.007 0.000 0.899 254 L HN 0.116 nan 8.230 nan 0.000 0.434 255 V N -0.341 119.513 119.914 -0.101 0.000 2.379 255 V HA -0.261 3.859 4.120 0.001 0.000 0.245 255 V C 2.505 178.512 176.094 -0.145 0.000 1.044 255 V CA 1.633 63.831 62.300 -0.170 0.000 1.036 255 V CB -0.327 31.480 31.823 -0.028 0.000 0.664 255 V HN 0.327 nan 8.190 nan 0.000 0.453 256 K N 0.833 121.181 120.400 -0.086 0.000 1.985 256 K HA -0.189 4.131 4.320 0.001 0.000 0.210 256 K C 2.143 178.694 176.600 -0.082 0.000 1.047 256 K CA 1.873 58.120 56.287 -0.067 0.000 0.932 256 K CB -0.639 31.840 32.500 -0.036 0.000 0.716 256 K HN 0.444 nan 8.250 nan 0.000 0.439 257 N N 0.337 118.986 118.700 -0.084 0.000 2.060 257 N HA -0.214 4.527 4.740 0.001 0.000 0.195 257 N C 1.569 177.009 175.510 -0.116 0.000 1.028 257 N CA 1.619 54.619 53.050 -0.083 0.000 0.861 257 N CB -0.099 38.340 38.487 -0.080 0.000 1.029 257 N HN 0.186 nan 8.380 nan 0.000 0.428 258 L N 0.794 121.908 121.223 -0.181 0.000 2.551 258 L HA 0.012 4.353 4.340 0.001 0.000 0.228 258 L C 0.116 176.884 176.870 -0.171 0.000 1.153 258 L CA 0.327 55.039 54.840 -0.214 0.000 0.851 258 L CB -0.151 41.684 42.059 -0.373 0.000 0.959 258 L HN 0.236 nan 8.230 nan 0.000 0.451 259 Q N 0.643 120.359 119.800 -0.139 0.000 2.455 259 Q HA -0.178 4.163 4.340 0.001 0.000 0.343 259 Q C -0.586 175.350 176.000 -0.106 0.000 1.458 259 Q CA 0.730 56.473 55.803 -0.100 0.000 0.923 259 Q CB -1.993 26.700 28.738 -0.076 0.000 1.149 259 Q HN 0.458 nan 8.270 nan 0.000 0.357 260 L N -0.017 121.134 121.223 -0.120 0.000 2.416 260 L HA 0.474 4.814 4.340 0.001 0.000 0.263 260 L C 1.315 178.148 176.870 -0.062 0.000 1.065 260 L CA -1.005 53.774 54.840 -0.101 0.000 0.798 260 L CB 0.476 42.458 42.059 -0.129 0.000 1.267 260 L HN 0.156 nan 8.230 nan 0.000 0.467 261 R N 0.745 121.219 120.500 -0.043 0.000 2.640 261 R HA 0.024 4.364 4.340 0.001 0.000 0.270 261 R C -1.846 174.440 176.300 -0.023 0.000 1.024 261 R CA -1.210 54.874 56.100 -0.027 0.000 1.085 261 R CB -0.117 30.173 30.300 -0.017 0.000 0.963 261 R HN 0.302 nan 8.270 nan 0.000 0.426 262 P HA -0.056 nan 4.420 nan 0.000 0.310 262 P C -0.792 176.505 177.300 -0.005 0.000 1.512 262 P CA 0.740 63.832 63.100 -0.013 0.000 0.753 262 P CB -0.148 31.546 31.700 -0.011 0.000 1.608 263 A N -2.300 120.527 122.820 0.012 0.000 2.434 263 A HA -0.130 4.191 4.320 0.001 0.000 0.686 263 A C 0.044 177.658 177.584 0.050 0.000 0.139 263 A CA -0.423 51.631 52.037 0.028 0.000 0.029 263 A CB -1.493 17.520 19.000 0.020 0.000 3.971 263 A HN 0.026 nan 8.150 nan 0.000 0.548 264 V N 4.421 124.368 119.914 0.055 0.000 2.397 264 V HA 0.312 4.433 4.120 0.001 0.000 0.262 264 V C 0.803 176.947 176.094 0.083 0.000 1.047 264 V CA 0.080 62.412 62.300 0.054 0.000 1.003 264 V CB 0.791 32.636 31.823 0.037 0.000 1.037 264 V HN 0.980 nan 8.190 nan 0.000 0.480 265 V N 5.004 124.969 119.914 0.085 0.000 2.432 265 V HA 0.503 4.623 4.120 0.001 0.000 0.275 265 V C 0.879 176.980 176.094 0.012 0.000 1.043 265 V CA -0.595 61.768 62.300 0.105 0.000 0.925 265 V CB 1.280 33.183 31.823 0.134 0.000 0.985 265 V HN 0.957 nan 8.190 nan 0.000 0.466 266 A N 4.011 126.794 122.820 -0.060 0.000 2.546 266 A HA 0.181 4.501 4.320 0.001 0.000 0.243 266 A C 0.776 178.304 177.584 -0.094 0.000 1.063 266 A CA 0.213 52.191 52.037 -0.099 0.000 0.757 266 A CB -0.291 18.607 19.000 -0.171 0.000 0.991 266 A HN 0.975 nan 8.150 nan 0.000 0.503 267 N N 1.354 120.010 118.700 -0.073 0.000 2.475 267 N HA 0.004 4.744 4.740 0.001 0.000 0.272 267 N C 0.094 175.559 175.510 -0.074 0.000 1.482 267 N CA 0.002 53.008 53.050 -0.073 0.000 0.863 267 N CB 0.392 38.851 38.487 -0.047 0.000 1.400 267 N HN 0.762 nan 8.380 nan 0.000 0.489 268 D N 0.956 121.308 120.400 -0.080 0.000 2.311 268 D HA -0.109 4.531 4.640 0.001 0.000 0.212 268 D C 1.759 178.015 176.300 -0.073 0.000 0.972 268 D CA 0.594 54.556 54.000 -0.063 0.000 0.887 268 D CB 0.074 40.831 40.800 -0.072 0.000 0.915 268 D HN 0.510 nan 8.370 nan 0.000 0.497 269 I N 0.157 120.664 120.570 -0.106 0.000 2.335 269 I HA -0.248 3.922 4.170 0.001 0.000 0.251 269 I C 2.047 178.102 176.117 -0.104 0.000 1.129 269 I CA 1.225 62.460 61.300 -0.107 0.000 1.402 269 I CB -0.112 37.810 38.000 -0.130 0.000 1.069 269 I HN 0.094 nan 8.210 nan 0.000 0.424 270 E N -0.192 119.917 120.200 -0.152 0.000 2.219 270 E HA -0.259 4.091 4.350 0.001 0.000 0.198 270 E C 0.676 176.994 176.600 -0.469 0.000 0.998 270 E CA 1.253 57.480 56.400 -0.288 0.000 0.818 270 E CB 0.103 29.590 29.700 -0.354 0.000 0.741 270 E HN 0.613 nan 8.360 nan 0.000 0.477 271 H N -2.260 116.811 119.070 0.002 0.000 2.865 271 H HA 0.236 4.792 4.556 0.001 0.000 0.247 271 H C 0.120 175.437 175.328 -0.018 0.000 1.181 271 H CA 0.150 56.193 56.048 -0.010 0.000 0.975 271 H CB 1.168 30.920 29.762 -0.017 0.000 1.899 271 H HN 0.042 nan 8.280 nan 0.000 0.651 272 T N -1.753 112.835 114.554 0.057 0.000 3.168 272 T HA 0.357 4.708 4.350 0.001 0.000 0.261 272 T C 1.022 175.746 174.700 0.040 0.000 0.931 272 T CA 0.462 62.585 62.100 0.038 0.000 0.949 272 T CB 1.594 70.465 68.868 0.004 0.000 1.229 272 T HN 0.586 nan 8.240 nan 0.000 0.504 273 G N 2.155 110.959 108.800 0.006 0.000 2.681 273 G HA2 -0.202 3.758 3.960 0.001 0.000 0.220 273 G HA3 -0.202 3.758 3.960 0.001 0.000 0.220 273 G C -0.428 174.447 174.900 -0.041 0.000 1.353 273 G CA -0.301 44.801 45.100 0.003 0.000 0.872 273 G HN 0.547 nan 8.290 nan 0.000 0.557 274 N N 0.664 119.332 118.700 -0.054 0.000 2.555 274 N HA 0.443 5.184 4.740 0.001 0.000 0.244 274 N C 1.403 176.988 175.510 0.124 0.000 1.114 274 N CA 0.747 53.759 53.050 -0.064 0.000 0.963 274 N CB 0.407 38.799 38.487 -0.158 0.000 1.276 274 N HN 0.904 nan 8.380 nan 0.000 0.510 275 T N 0.370 114.976 114.554 0.087 0.000 3.324 275 T HA 0.150 4.500 4.350 0.001 0.000 0.250 275 T C 0.921 175.738 174.700 0.196 0.000 1.059 275 T CA -0.012 62.178 62.100 0.150 0.000 0.951 275 T CB -0.496 68.423 68.868 0.085 0.000 1.030 275 T HN 0.437 nan 8.240 nan 0.000 0.576 276 S N 1.668 117.558 115.700 0.317 0.000 3.938 276 S HA -0.383 4.087 4.470 0.001 0.000 0.624 276 S C 1.877 176.643 174.600 0.276 0.000 2.186 276 S CA 1.591 60.010 58.200 0.365 0.000 4.144 276 S CB -1.690 61.652 63.200 0.238 0.000 0.230 276 S HN 1.553 nan 8.310 nan 0.000 0.755 277 A N 0.813 123.725 122.820 0.153 0.000 2.139 277 A HA 0.231 4.552 4.320 0.001 0.000 0.221 277 A C 2.272 179.917 177.584 0.102 0.000 1.159 277 A CA 2.556 54.674 52.037 0.136 0.000 0.662 277 A CB -1.179 17.897 19.000 0.127 0.000 0.796 277 A HN 1.734 nan 8.150 nan 0.000 0.463 278 A N -1.598 121.262 122.820 0.067 0.000 2.275 278 A HA 0.325 4.645 4.320 0.001 0.000 0.212 278 A C 2.091 179.623 177.584 -0.086 0.000 1.201 278 A CA 0.980 53.005 52.037 -0.021 0.000 0.843 278 A CB -0.373 18.639 19.000 0.020 0.000 0.873 278 A HN 0.357 nan 8.150 nan 0.000 0.492 279 S N 0.234 115.915 115.700 -0.032 0.000 2.351 279 S HA -0.140 4.330 4.470 0.001 0.000 0.220 279 S C 1.825 176.315 174.600 -0.185 0.000 1.035 279 S CA 1.651 59.785 58.200 -0.111 0.000 1.031 279 S CB -0.357 62.720 63.200 -0.205 0.000 0.928 279 S HN 0.597 nan 8.310 nan 0.000 0.433 280 I N 2.217 122.660 120.570 -0.212 0.000 2.142 280 I HA -0.132 4.038 4.170 0.001 0.000 0.240 280 I C -0.819 175.073 176.117 -0.375 0.000 1.078 280 I CA 1.126 62.265 61.300 -0.268 0.000 1.343 280 I CB -1.361 36.538 38.000 -0.169 0.000 1.046 280 I HN 0.275 nan 8.210 nan 0.000 0.405 281 P HA -0.167 nan 4.420 nan 0.000 0.216 281 P C 2.063 179.223 177.300 -0.234 0.000 1.153 281 P CA 1.603 64.402 63.100 -0.501 0.000 0.848 281 P CB -0.062 31.228 31.700 -0.684 0.000 0.787 282 L N -0.512 120.592 121.223 -0.199 0.000 2.012 282 L HA -0.200 4.140 4.340 0.001 0.000 0.210 282 L C 2.733 179.541 176.870 -0.103 0.000 1.073 282 L CA 1.881 56.654 54.840 -0.112 0.000 0.748 282 L CB -1.144 40.864 42.059 -0.086 0.000 0.891 282 L HN -0.038 nan 8.230 nan 0.000 0.431 283 A N -0.816 121.925 122.820 -0.133 0.000 1.930 283 A HA -0.226 4.094 4.320 0.001 0.000 0.217 283 A C 2.288 179.816 177.584 -0.093 0.000 1.175 283 A CA 1.571 53.538 52.037 -0.117 0.000 0.627 283 A CB -0.423 18.485 19.000 -0.153 0.000 0.815 283 A HN 0.349 nan 8.150 nan 0.000 0.443 284 M N -0.729 118.811 119.600 -0.099 0.000 2.117 284 M HA -0.166 4.314 4.480 0.001 0.000 0.262 284 M C 2.506 178.783 176.300 -0.039 0.000 1.065 284 M CA 1.498 56.762 55.300 -0.060 0.000 1.114 284 M CB -0.319 32.250 32.600 -0.052 0.000 1.361 284 M HN 0.504 nan 8.290 nan 0.000 0.408 285 A N -0.429 122.365 122.820 -0.044 0.000 1.930 285 A HA -0.169 4.151 4.320 0.001 0.000 0.217 285 A C 2.046 179.617 177.584 -0.020 0.000 1.175 285 A CA 1.514 53.537 52.037 -0.024 0.000 0.627 285 A CB -0.649 18.337 19.000 -0.023 0.000 0.815 285 A HN 0.497 nan 8.150 nan 0.000 0.443 286 E N 0.438 120.621 120.200 -0.028 0.000 2.051 286 E HA -0.164 4.186 4.350 0.001 0.000 0.192 286 E C 1.993 178.585 176.600 -0.013 0.000 0.991 286 E CA 1.263 57.651 56.400 -0.019 0.000 0.799 286 E CB -0.289 29.398 29.700 -0.023 0.000 0.748 286 E HN 0.629 nan 8.360 nan 0.000 0.449 287 L N 0.557 121.769 121.223 -0.019 0.000 2.079 287 L HA -0.213 4.127 4.340 0.001 0.000 0.210 287 L C 2.802 179.671 176.870 -0.003 0.000 1.081 287 L CA 0.838 55.671 54.840 -0.010 0.000 0.752 287 L CB -0.402 41.648 42.059 -0.014 0.000 0.896 287 L HN 0.170 nan 8.230 nan 0.000 0.433 288 L N -0.947 120.274 121.223 -0.004 0.000 2.027 288 L HA -0.189 4.152 4.340 0.001 0.000 0.206 288 L C 2.661 179.533 176.870 0.003 0.000 1.074 288 L CA 1.580 56.422 54.840 0.002 0.000 0.745 288 L CB -0.715 41.346 42.059 0.004 0.000 0.898 288 L HN 0.235 nan 8.230 nan 0.000 0.433 289 T N -1.331 113.223 114.554 -0.000 0.000 2.665 289 T HA -0.234 4.116 4.350 0.001 0.000 0.268 289 T C 1.867 176.568 174.700 0.002 0.000 1.035 289 T CA 2.077 64.177 62.100 0.000 0.000 1.151 289 T CB -0.533 68.333 68.868 -0.003 0.000 0.862 289 T HN 0.580 nan 8.240 nan 0.000 0.438 290 T N -1.176 113.379 114.554 0.002 0.000 2.951 290 T HA 0.271 4.621 4.350 0.001 0.000 0.268 290 T C 1.978 176.681 174.700 0.005 0.000 1.073 290 T CA 1.444 63.546 62.100 0.004 0.000 1.134 290 T CB -0.354 68.518 68.868 0.007 0.000 0.884 290 T HN 0.618 nan 8.240 nan 0.000 0.479 291 G N 0.580 109.384 108.800 0.006 0.000 2.232 291 G HA2 -0.176 3.785 3.960 0.001 0.000 0.226 291 G HA3 -0.176 3.785 3.960 0.001 0.000 0.226 291 G C 1.347 176.252 174.900 0.009 0.000 0.996 291 G CA 0.475 45.580 45.100 0.007 0.000 0.626 291 G HN 1.119 nan 8.290 nan 0.000 0.509 292 A N 0.197 123.023 122.820 0.009 0.000 1.997 292 A HA 0.440 4.760 4.320 0.001 0.000 0.221 292 A C 1.700 179.291 177.584 0.013 0.000 1.172 292 A CA 2.495 54.538 52.037 0.011 0.000 0.645 292 A CB -0.419 18.587 19.000 0.010 0.000 0.813 292 A HN 2.234 nan 8.150 nan 0.000 0.454 293 A N -1.069 121.757 122.820 0.011 0.000 2.340 293 A HA 0.693 5.013 4.320 0.001 0.000 0.331 293 A C -0.231 177.362 177.584 0.014 0.000 1.140 293 A CA -0.657 51.389 52.037 0.014 0.000 0.801 293 A CB 0.953 19.961 19.000 0.013 0.000 1.234 293 A HN 0.296 nan 8.150 nan 0.000 0.469 294 K N 1.457 121.867 120.400 0.017 0.000 2.371 294 K HA 0.491 4.811 4.320 0.001 0.000 0.251 294 K C -2.923 173.690 176.600 0.022 0.000 0.934 294 K CA -2.019 54.278 56.287 0.018 0.000 0.798 294 K CB 2.112 34.621 32.500 0.016 0.000 1.204 294 K HN 0.329 nan 8.250 nan 0.000 0.427 295 P HA -0.099 nan 4.420 nan 0.000 0.258 295 P C 0.489 177.808 177.300 0.032 0.000 1.172 295 P CA 1.321 64.439 63.100 0.029 0.000 0.762 295 P CB 0.321 32.038 31.700 0.029 0.000 0.764 296 G N 2.422 111.244 108.800 0.036 0.000 2.218 296 G HA2 -0.181 3.779 3.960 0.001 0.000 0.216 296 G HA3 -0.181 3.779 3.960 0.001 0.000 0.216 296 G C -0.007 174.910 174.900 0.028 0.000 0.994 296 G CA -0.449 44.673 45.100 0.036 0.000 0.637 296 G HN 0.470 nan 8.290 nan 0.000 0.505 297 D N 0.471 120.887 120.400 0.027 0.000 2.472 297 D HA 0.334 4.974 4.640 0.001 0.000 0.237 297 D C 0.542 176.861 176.300 0.031 0.000 1.141 297 D CA -0.083 53.932 54.000 0.026 0.000 0.875 297 D CB 1.131 41.947 40.800 0.027 0.000 1.192 297 D HN 0.223 nan 8.370 nan 0.000 0.450 298 L N 2.355 123.595 121.223 0.028 0.000 2.325 298 L HA 0.384 4.725 4.340 0.001 0.000 0.284 298 L C -0.354 176.545 176.870 0.048 0.000 1.089 298 L CA -0.244 54.616 54.840 0.033 0.000 0.836 298 L CB 0.039 42.110 42.059 0.020 0.000 1.184 298 L HN 0.366 nan 8.230 nan 0.000 0.444 299 A N 5.214 128.070 122.820 0.060 0.000 2.330 299 A HA 0.647 4.968 4.320 0.001 0.000 0.327 299 A C -1.175 176.470 177.584 0.102 0.000 1.155 299 A CA -0.660 51.425 52.037 0.081 0.000 0.803 299 A CB 1.113 20.155 19.000 0.069 0.000 1.208 299 A HN 0.650 nan 8.150 nan 0.000 0.477 300 L N 3.375 124.692 121.223 0.157 0.000 2.257 300 L HA 0.525 4.866 4.340 0.001 0.000 0.290 300 L C -0.975 176.011 176.870 0.193 0.000 1.044 300 L CA -0.092 54.867 54.840 0.199 0.000 0.810 300 L CB 0.429 42.647 42.059 0.265 0.000 1.193 300 L HN 0.574 nan 8.230 nan 0.000 0.425 301 L N 7.149 128.452 121.223 0.133 0.000 2.265 301 L HA 0.501 4.841 4.340 0.001 0.000 0.289 301 L C -0.540 176.398 176.870 0.113 0.000 1.033 301 L CA -0.303 54.593 54.840 0.093 0.000 0.814 301 L CB 0.997 43.130 42.059 0.124 0.000 1.203 301 L HN 0.564 nan 8.230 nan 0.000 0.423 302 I N 2.575 123.197 120.570 0.087 0.000 2.436 302 I HA 0.509 4.679 4.170 0.001 0.000 0.289 302 I C 0.335 176.526 176.117 0.123 0.000 1.010 302 I CA -0.430 60.958 61.300 0.147 0.000 1.098 302 I CB 2.134 40.283 38.000 0.249 0.000 1.266 302 I HN 0.594 nan 8.210 nan 0.000 0.434 303 G N 5.708 114.588 108.800 0.133 0.000 2.461 303 G HA2 0.713 4.673 3.960 0.001 0.000 0.323 303 G HA3 0.713 4.673 3.960 0.001 0.000 0.323 303 G C -1.576 173.415 174.900 0.152 0.000 1.229 303 G CA -0.369 44.761 45.100 0.050 0.000 0.941 303 G HN 0.595 nan 8.290 nan 0.000 0.477 304 Y N -0.036 120.298 120.300 0.056 0.000 2.513 304 Y HA 0.856 5.406 4.550 0.001 0.000 0.340 304 Y C 0.281 176.256 175.900 0.125 0.000 1.055 304 Y CA -0.884 57.326 58.100 0.184 0.000 1.020 304 Y CB 1.568 40.088 38.460 0.101 0.000 1.301 304 Y HN 1.132 nan 8.280 nan 0.000 0.453 305 G N 0.544 109.612 108.800 0.447 0.000 2.498 305 G HA2 0.535 4.495 3.960 0.001 0.000 0.181 305 G HA3 0.535 4.495 3.960 0.001 0.000 0.181 305 G C -0.859 174.134 174.900 0.154 0.000 1.169 305 G CA -0.370 44.880 45.100 0.250 0.000 0.992 305 G HN 1.259 nan 8.290 nan 0.000 0.490 306 A N -0.839 122.035 122.820 0.090 0.000 2.609 306 A HA 0.485 4.805 4.320 0.001 0.000 0.235 306 A C 2.051 179.639 177.584 0.006 0.000 1.092 306 A CA 2.547 54.605 52.037 0.035 0.000 0.780 306 A CB -0.755 18.267 19.000 0.037 0.000 1.031 306 A HN 2.877 nan 8.150 nan 0.000 0.515 307 G N -0.885 107.896 108.800 -0.033 0.000 2.220 307 G HA2 -0.217 3.743 3.960 0.001 0.000 0.269 307 G HA3 -0.217 3.743 3.960 0.001 0.000 0.269 307 G C 0.493 175.333 174.900 -0.100 0.000 0.977 307 G CA 0.170 45.243 45.100 -0.044 0.000 0.634 307 G HN 1.837 nan 8.290 nan 0.000 0.539 308 L N -0.187 120.919 121.223 -0.194 0.000 3.642 308 L HA -0.180 4.160 4.340 0.001 0.000 0.613 308 L C 0.235 177.100 176.870 -0.008 0.000 1.064 308 L CA 1.008 55.601 54.840 -0.411 0.000 1.039 308 L CB -1.807 39.771 42.059 -0.803 0.000 1.226 308 L HN 0.457 nan 8.230 nan 0.000 0.764 309 S N 1.299 117.123 115.700 0.206 0.000 2.607 309 S HA 0.891 5.361 4.470 0.001 0.000 0.303 309 S C -0.761 174.158 174.600 0.533 0.000 1.086 309 S CA -0.625 57.762 58.200 0.311 0.000 0.995 309 S CB 2.377 65.740 63.200 0.271 0.000 1.084 309 S HN 0.421 nan 8.310 nan 0.000 0.507 310 Y N -1.464 119.031 120.300 0.325 0.000 2.479 310 Y HA 0.821 5.371 4.550 0.000 0.000 0.338 310 Y C -1.012 174.853 175.900 -0.059 0.000 1.055 310 Y CA -1.409 56.800 58.100 0.181 0.000 1.023 310 Y CB 0.814 39.383 38.460 0.182 0.000 1.287 310 Y HN 0.748 nan 8.280 nan 0.000 0.447 311 A N 2.499 125.314 122.820 -0.007 0.000 2.442 311 A HA 0.935 5.255 4.320 0.001 0.000 0.284 311 A C -1.359 176.204 177.584 -0.036 0.000 1.058 311 A CA -0.107 51.792 52.037 -0.230 0.000 0.738 311 A CB 0.669 19.239 19.000 -0.717 0.000 1.242 311 A HN 1.694 nan 8.150 nan 0.000 0.421 312 A N 2.620 125.452 122.820 0.020 0.000 2.413 312 A HA 0.939 5.260 4.320 0.001 0.000 0.307 312 A C -0.706 176.899 177.584 0.035 0.000 1.087 312 A CA -0.585 51.488 52.037 0.060 0.000 0.750 312 A CB 1.487 20.548 19.000 0.102 0.000 1.296 312 A HN 1.299 nan 8.150 nan 0.000 0.423 313 Q N 0.519 120.350 119.800 0.051 0.000 2.482 313 Q HA 0.571 4.911 4.340 0.001 0.000 0.286 313 Q C -1.740 174.298 176.000 0.064 0.000 1.007 313 Q CA -0.779 55.050 55.803 0.044 0.000 0.801 313 Q CB 1.082 29.833 28.738 0.021 0.000 1.455 313 Q HN 0.490 nan 8.270 nan 0.000 0.398 314 V N 1.275 121.222 119.914 0.055 0.000 2.546 314 V HA 0.627 4.747 4.120 0.001 0.000 0.284 314 V C 0.480 176.607 176.094 0.054 0.000 1.050 314 V CA -0.386 61.950 62.300 0.059 0.000 0.981 314 V CB 0.995 32.845 31.823 0.046 0.000 0.990 314 V HN 0.662 nan 8.190 nan 0.000 0.474 315 V N 2.604 122.555 119.914 0.062 0.000 3.159 315 V HA 0.689 4.809 4.120 0.001 0.000 0.308 315 V C -0.090 176.038 176.094 0.057 0.000 1.190 315 V CA -1.002 61.334 62.300 0.060 0.000 1.037 315 V CB 2.118 33.983 31.823 0.070 0.000 1.060 315 V HN 0.701 nan 8.190 nan 0.000 0.437 316 R N 0.173 120.707 120.500 0.056 0.000 1.222 316 R HA 0.520 4.860 4.340 0.001 0.000 0.089 316 R C -0.001 176.332 176.300 0.054 0.000 1.314 316 R CA -0.322 55.810 56.100 0.053 0.000 2.025 316 R CB -0.181 30.153 30.300 0.056 0.000 0.991 316 R HN 0.842 nan 8.270 nan 0.000 0.686 317 K N 0.000 120.419 120.400 0.032 0.000 2.780 317 K HA 0.000 4.320 4.320 0.001 0.000 0.191 317 K CA 0.000 56.303 56.287 0.026 0.000 0.838 317 K CB 0.000 32.513 32.500 0.022 0.000 1.064 317 K HN 0.000 nan 8.250 nan 0.000 0.543