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_A 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 55.299 55.300 -0.001 0.000 0.988 -10 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 -9 T N 2.116 116.669 114.554 -0.001 0.000 2.771 -9 T HA 0.565 4.914 4.350 -0.001 0.000 0.291 -9 T C -0.236 174.463 174.700 -0.002 0.000 0.954 -9 T CA -0.069 62.030 62.100 -0.001 0.000 1.045 -9 T CB 0.789 69.656 68.868 -0.002 0.000 0.917 -9 T HN 0.901 nan 8.240 nan 0.000 0.484 -8 E N 3.521 123.720 120.200 -0.001 0.000 2.229 -8 E HA 0.249 4.598 4.350 -0.001 0.000 0.283 -8 E C -0.330 176.269 176.600 -0.002 0.000 1.030 -8 E CA -0.399 56.000 56.400 -0.001 0.000 0.836 -8 E CB 0.311 30.011 29.700 -0.001 0.000 1.068 -8 E HN 0.518 nan 8.360 nan 0.000 0.401 -7 I N 4.188 124.757 120.570 -0.002 0.000 2.668 -7 I HA 0.048 4.217 4.170 -0.001 0.000 0.285 -7 I C 0.728 176.844 176.117 -0.002 0.000 1.168 -7 I CA 0.040 61.339 61.300 -0.002 0.000 1.424 -7 I CB 0.544 38.542 38.000 -0.003 0.000 1.377 -7 I HN 0.674 nan 8.210 nan 0.000 0.560 -6 A N 5.628 128.447 122.820 -0.002 0.000 2.280 -6 A HA 0.644 4.964 4.320 -0.001 0.000 0.268 -6 A C 0.296 177.879 177.584 -0.001 0.000 1.111 -6 A CA -0.119 51.918 52.037 -0.001 0.000 0.814 -6 A CB 0.511 19.511 19.000 -0.001 0.000 1.093 -6 A HN 0.753 nan 8.150 nan 0.000 0.498 -5 T N -2.955 111.598 114.554 -0.001 0.000 2.858 -5 T HA 0.754 5.104 4.350 -0.001 0.000 0.285 -5 T C -0.279 174.421 174.700 -0.000 0.000 1.052 -5 T CA -0.128 61.972 62.100 -0.000 0.000 1.009 -5 T CB 1.638 70.506 68.868 -0.000 0.000 1.241 -5 T HN 1.034 nan 8.240 nan 0.000 0.542 -4 T N -0.099 114.455 114.554 0.000 0.000 2.864 -4 T HA 0.752 5.102 4.350 -0.001 0.000 0.299 -4 T C -1.576 173.124 174.700 0.000 0.000 1.166 -4 T CA -0.269 61.831 62.100 0.000 0.000 1.007 -4 T CB 1.356 70.225 68.868 0.001 0.000 1.219 -4 T HN 1.414 nan 8.240 nan 0.000 0.506 -3 S N 0.691 116.390 115.700 -0.001 0.000 2.570 -3 S HA 0.864 5.334 4.470 -0.001 0.000 0.270 -3 S C -0.082 174.516 174.600 -0.004 0.000 1.149 -3 S CA -0.402 57.797 58.200 -0.002 0.000 0.837 -3 S CB 1.448 64.648 63.200 -0.002 0.000 1.124 -3 S HN 1.146 nan 8.310 nan 0.000 0.465 -2 G N 0.303 109.099 108.800 -0.005 0.000 3.257 -2 G HA2 0.812 4.772 3.960 -0.001 0.000 0.205 -2 G HA3 0.812 4.772 3.960 -0.001 0.000 0.205 -2 G C 0.124 175.016 174.900 -0.013 0.000 1.234 -2 G CA -0.470 44.624 45.100 -0.009 0.000 0.918 -2 G HN 1.250 nan 8.290 nan 0.000 0.602 2 S N 1.944 117.615 115.700 -0.048 0.000 2.416 2 S HA 0.552 5.022 4.470 -0.001 0.000 0.287 2 S C 0.033 174.563 174.600 -0.117 0.000 1.139 2 S CA -0.258 57.893 58.200 -0.081 0.000 1.058 2 S CB 1.658 64.792 63.200 -0.109 0.000 0.967 2 S HN -0.000 nan 8.310 nan 0.000 0.495 3 V N 2.292 122.144 119.914 -0.103 0.000 2.914 3 V HA 0.983 5.103 4.120 -0.001 0.000 0.314 3 V C 0.566 176.595 176.094 -0.108 0.000 1.084 3 V CA -0.519 61.721 62.300 -0.100 0.000 0.963 3 V CB 2.156 33.947 31.823 -0.052 0.000 1.025 3 V HN 0.943 nan 8.190 nan 0.000 0.432 4 G N 1.408 110.148 108.800 -0.101 0.000 2.606 4 G HA2 0.594 4.553 3.960 -0.001 0.000 0.300 4 G HA3 0.594 4.553 3.960 -0.001 0.000 0.300 4 G C -1.848 173.057 174.900 0.008 0.000 1.360 4 G CA -0.888 44.186 45.100 -0.043 0.000 0.783 4 G HN 0.589 nan 8.290 nan 0.000 0.484 5 L N 1.794 123.061 121.223 0.074 0.000 2.268 5 L HA 0.314 4.653 4.340 -0.001 0.000 0.289 5 L C 1.274 178.195 176.870 0.084 0.000 1.064 5 L CA -0.508 54.383 54.840 0.084 0.000 0.824 5 L CB 1.090 43.220 42.059 0.117 0.000 1.202 5 L HN 0.417 nan 8.230 nan 0.000 0.433 6 L N 1.869 123.124 121.223 0.054 0.000 2.179 6 L HA 0.010 4.350 4.340 -0.001 0.000 0.208 6 L C 0.963 177.868 176.870 0.058 0.000 1.096 6 L CA 0.627 55.496 54.840 0.049 0.000 0.779 6 L CB -0.200 41.873 42.059 0.024 0.000 0.922 6 L HN 0.825 nan 8.230 nan 0.000 0.443 7 S N -2.371 113.364 115.700 0.059 0.000 2.655 7 S HA 0.548 5.018 4.470 -0.001 0.000 0.266 7 S C -1.181 173.456 174.600 0.061 0.000 1.149 7 S CA -0.819 57.414 58.200 0.055 0.000 0.818 7 S CB 2.315 65.540 63.200 0.042 0.000 1.130 7 S HN -0.182 nan 8.310 nan 0.000 0.476 8 V N -0.127 119.818 119.914 0.050 0.000 2.888 8 V HA 0.874 4.994 4.120 -0.001 0.000 0.309 8 V C -0.266 175.849 176.094 0.035 0.000 1.114 8 V CA 0.476 62.803 62.300 0.046 0.000 0.940 8 V CB 1.701 33.546 31.823 0.036 0.000 1.021 8 V HN 1.729 nan 8.190 nan 0.000 0.426 9 G N 4.041 112.862 108.800 0.035 0.000 2.643 9 G HA2 0.844 4.804 3.960 -0.001 0.000 0.305 9 G HA3 0.844 4.804 3.960 -0.001 0.000 0.305 9 G C -0.990 173.936 174.900 0.043 0.000 1.387 9 G CA -0.073 45.051 45.100 0.039 0.000 0.982 9 G HN 1.397 nan 8.290 nan 0.000 0.501 10 A N 1.544 124.392 122.820 0.048 0.000 2.365 10 A HA 0.772 5.091 4.320 -0.001 0.000 0.318 10 A C -1.806 175.842 177.584 0.105 0.000 1.091 10 A CA -0.731 51.338 52.037 0.054 0.000 0.763 10 A CB 1.705 20.709 19.000 0.008 0.000 1.248 10 A HN 1.116 nan 8.150 nan 0.000 0.442 11 Y N 1.767 122.069 120.300 0.003 0.000 2.350 11 Y HA 0.675 5.224 4.550 -0.001 0.000 0.338 11 Y C -0.290 175.623 175.900 0.021 0.000 0.961 11 Y CA -0.653 57.454 58.100 0.013 0.000 1.100 11 Y CB 1.441 39.910 38.460 0.015 0.000 1.179 11 Y HN 0.700 nan 8.280 nan 0.000 0.454 12 R N 6.933 126.955 120.500 -0.797 0.000 2.480 12 R HA 0.433 4.773 4.340 -0.001 0.000 0.306 12 R C -2.786 173.048 176.300 -0.777 0.000 0.958 12 R CA -2.007 53.752 56.100 -0.568 0.000 0.861 12 R CB 1.475 31.623 30.300 -0.252 0.000 1.171 12 R HN 0.498 nan 8.270 nan 0.000 0.445 13 P HA -0.115 nan 4.420 nan 0.000 0.265 13 P C 0.287 177.527 177.300 -0.099 0.000 1.187 13 P CA 0.138 63.139 63.100 -0.165 0.000 0.766 13 P CB 0.630 32.368 31.700 0.065 0.000 0.820 14 E N 3.217 123.405 120.200 -0.019 0.000 2.208 14 E HA -0.156 4.194 4.350 -0.001 0.000 0.193 14 E C 0.688 177.296 176.600 0.012 0.000 0.988 14 E CA 0.273 56.667 56.400 -0.008 0.000 0.828 14 E CB -0.029 29.686 29.700 0.024 0.000 0.763 14 E HN 0.301 nan 8.360 nan 0.000 0.478 15 R N 2.024 122.553 120.500 0.048 0.000 2.345 15 R HA 0.140 4.479 4.340 -0.001 0.000 0.331 15 R C -0.979 175.328 176.300 0.011 0.000 1.067 15 R CA -0.194 55.933 56.100 0.046 0.000 0.962 15 R CB 0.595 30.952 30.300 0.095 0.000 0.987 15 R HN -0.017 nan 8.270 nan 0.000 0.451 16 V N 5.989 125.889 119.914 -0.023 0.000 2.461 16 V HA 0.162 4.281 4.120 -0.001 0.000 0.275 16 V C 0.013 176.044 176.094 -0.106 0.000 1.047 16 V CA -0.384 61.885 62.300 -0.052 0.000 0.955 16 V CB 1.563 33.363 31.823 -0.038 0.000 0.988 16 V HN 0.460 nan 8.190 nan 0.000 0.471 17 V N 4.920 124.720 119.914 -0.190 0.000 2.378 17 V HA 0.402 4.522 4.120 -0.001 0.000 0.288 17 V C 0.489 176.483 176.094 -0.166 0.000 1.016 17 V CA -0.520 61.617 62.300 -0.271 0.000 0.840 17 V CB 1.920 33.341 31.823 -0.669 0.000 0.994 17 V HN 1.029 nan 8.190 nan 0.000 0.431 18 T N 1.170 115.663 114.554 -0.101 0.000 2.816 18 T HA 0.220 4.570 4.350 -0.001 0.000 0.282 18 T C 1.044 175.719 174.700 -0.042 0.000 0.993 18 T CA -0.516 61.552 62.100 -0.054 0.000 0.994 18 T CB 0.780 69.626 68.868 -0.038 0.000 1.025 18 T HN 0.424 nan 8.240 nan 0.000 0.529 19 N N 0.760 119.450 118.700 -0.017 0.000 2.188 19 N HA -0.076 4.664 4.740 -0.001 0.000 0.184 19 N C 1.364 176.880 175.510 0.010 0.000 1.018 19 N CA 0.955 54.013 53.050 0.014 0.000 0.858 19 N CB -0.522 37.972 38.487 0.012 0.000 0.989 19 N HN 0.614 nan 8.380 nan 0.000 0.426 20 D N 0.986 121.379 120.400 -0.012 0.000 2.178 20 D HA -0.109 4.530 4.640 -0.001 0.000 0.201 20 D C 1.610 177.889 176.300 -0.035 0.000 0.980 20 D CA 0.782 54.770 54.000 -0.019 0.000 0.842 20 D CB -0.073 40.712 40.800 -0.025 0.000 0.948 20 D HN 0.453 nan 8.370 nan 0.000 0.472 21 E N 0.029 120.204 120.200 -0.040 0.000 2.072 21 E HA -0.104 4.246 4.350 -0.001 0.000 0.191 21 E C 2.145 178.716 176.600 -0.047 0.000 0.985 21 E CA 0.354 56.721 56.400 -0.056 0.000 0.801 21 E CB 0.148 29.811 29.700 -0.061 0.000 0.750 21 E HN 0.224 nan 8.360 nan 0.000 0.452 22 I N 0.727 121.300 120.570 0.005 0.000 2.226 22 I HA -0.229 3.940 4.170 -0.001 0.000 0.245 22 I C 1.955 178.114 176.117 0.071 0.000 1.100 22 I CA 0.880 62.233 61.300 0.088 0.000 1.374 22 I CB -0.942 37.160 38.000 0.171 0.000 1.057 22 I HN 0.212 nan 8.210 nan 0.000 0.413 23 C N 0.968 120.287 119.300 0.032 0.000 2.526 23 C HA -0.023 4.436 4.460 -0.001 0.000 0.286 23 C C 2.301 177.257 174.990 -0.056 0.000 1.416 23 C CA 0.176 59.201 59.018 0.013 0.000 1.671 23 C CB -1.934 25.809 27.740 0.005 0.000 1.650 23 C HN 0.518 nan 8.230 nan 0.000 0.590 24 Q N -0.839 118.858 119.800 -0.172 0.000 2.408 24 Q HA 0.037 4.376 4.340 -0.001 0.000 0.205 24 Q C 1.152 176.936 176.000 -0.359 0.000 0.919 24 Q CA 0.757 56.373 55.803 -0.311 0.000 0.932 24 Q CB 0.159 28.608 28.738 -0.483 0.000 1.058 24 Q HN 0.775 nan 8.270 nan 0.000 0.517 25 H N -0.664 118.465 119.070 0.099 0.000 2.893 25 H HA 0.297 4.853 4.556 -0.001 0.000 0.270 25 H C 0.359 175.798 175.328 0.185 0.000 1.095 25 H CA 0.086 56.232 56.048 0.164 0.000 1.186 25 H CB 0.874 30.713 29.762 0.129 0.000 1.562 25 H HN 0.202 nan 8.280 nan 0.000 0.536 26 I N -2.538 118.142 120.570 0.184 0.000 2.994 26 I HA 0.364 4.534 4.170 -0.001 0.000 0.306 26 I C -0.806 175.327 176.117 0.028 0.000 1.195 26 I CA -1.254 60.120 61.300 0.125 0.000 1.001 26 I CB 2.897 40.994 38.000 0.162 0.000 1.244 26 I HN -0.343 nan 8.210 nan 0.000 0.437 27 D N 3.159 123.539 120.400 -0.033 0.000 2.483 27 D HA 0.492 5.132 4.640 -0.001 0.000 0.220 27 D C -0.625 175.562 176.300 -0.190 0.000 1.173 27 D CA 0.587 54.532 54.000 -0.093 0.000 0.964 27 D CB 0.395 41.134 40.800 -0.102 0.000 1.046 27 D HN 0.682 nan 8.370 nan 0.000 0.517 28 S N 1.324 116.931 115.700 -0.155 0.000 2.843 28 S HA 0.788 5.258 4.470 -0.001 0.000 0.301 28 S C -1.372 173.179 174.600 -0.082 0.000 1.206 28 S CA -0.375 57.686 58.200 -0.232 0.000 0.875 28 S CB 0.894 63.956 63.200 -0.230 0.000 1.248 28 S HN 0.413 nan 8.310 nan 0.000 0.555 29 S N -0.106 115.596 115.700 0.004 0.000 2.638 29 S HA 0.439 4.909 4.470 -0.001 0.000 0.274 29 S C 0.160 174.811 174.600 0.086 0.000 1.157 29 S CA -0.075 58.150 58.200 0.043 0.000 0.826 29 S CB 1.090 64.317 63.200 0.046 0.000 1.139 29 S HN 0.707 nan 8.310 nan 0.000 0.474 30 D N 0.739 121.170 120.400 0.052 0.000 2.104 30 D HA -0.102 4.537 4.640 -0.001 0.000 0.194 30 D C 2.129 178.478 176.300 0.082 0.000 0.994 30 D CA 2.585 56.611 54.000 0.043 0.000 0.830 30 D CB -0.307 40.497 40.800 0.008 0.000 0.959 30 D HN 0.788 nan 8.370 nan 0.000 0.452 31 E N -0.193 120.065 120.200 0.097 0.000 2.110 31 E HA -0.142 4.208 4.350 -0.001 0.000 0.193 31 E C 1.850 178.522 176.600 0.119 0.000 0.988 31 E CA 1.396 57.871 56.400 0.125 0.000 0.804 31 E CB -1.771 27.989 29.700 0.100 0.000 0.745 31 E HN 0.654 nan 8.360 nan 0.000 0.458 32 W N 0.493 121.763 121.300 -0.051 0.000 2.354 32 W HA -0.085 4.574 4.660 -0.001 0.000 0.315 32 W C 2.149 178.571 176.519 -0.162 0.000 1.206 32 W CA 2.164 59.451 57.345 -0.097 0.000 1.290 32 W CB -0.254 29.140 29.460 -0.110 0.000 1.152 32 W HN 0.249 nan 8.180 nan 0.000 0.489 33 I N -0.645 119.903 120.570 -0.037 0.000 2.226 33 I HA -0.343 3.827 4.170 -0.001 0.000 0.245 33 I C 2.343 178.309 176.117 -0.252 0.000 1.100 33 I CA 1.675 62.762 61.300 -0.356 0.000 1.374 33 I CB -0.962 36.860 38.000 -0.298 0.000 1.057 33 I HN 0.053 nan 8.210 nan 0.000 0.413 34 Y N 2.105 122.282 120.300 -0.205 0.000 2.145 34 Y HA -0.295 4.254 4.550 -0.001 0.000 0.286 34 Y C 2.902 178.695 175.900 -0.178 0.000 1.145 34 Y CA 2.069 60.071 58.100 -0.164 0.000 1.148 34 Y CB -0.906 37.487 38.460 -0.112 0.000 0.981 34 Y HN 0.298 nan 8.280 nan 0.000 0.507 35 T N -1.622 112.710 114.554 -0.370 0.000 2.881 35 T HA -0.135 4.215 4.350 -0.001 0.000 0.270 35 T C 1.747 176.190 174.700 -0.428 0.000 1.068 35 T CA 1.558 63.388 62.100 -0.450 0.000 1.131 35 T CB -0.317 68.396 68.868 -0.258 0.000 0.871 35 T HN 0.413 nan 8.240 nan 0.000 0.479 36 R N 0.596 120.807 120.500 -0.482 0.000 2.265 36 R HA 0.180 4.520 4.340 -0.001 0.000 0.194 36 R C 2.438 178.584 176.300 -0.256 0.000 0.931 36 R CA 1.193 57.034 56.100 -0.432 0.000 1.032 36 R CB 0.186 30.054 30.300 -0.721 0.000 0.980 36 R HN 0.665 nan 8.270 nan 0.000 0.497 37 T N -5.040 109.365 114.554 -0.247 0.000 2.989 37 T HA 0.229 4.579 4.350 -0.001 0.000 0.250 37 T C 1.379 176.010 174.700 -0.114 0.000 0.981 37 T CA 0.589 62.626 62.100 -0.106 0.000 0.980 37 T CB 1.112 69.966 68.868 -0.023 0.000 1.133 37 T HN 0.236 nan 8.240 nan 0.000 0.489 38 G N 1.698 110.382 108.800 -0.194 0.000 2.157 38 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.239 38 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.239 38 G C -0.064 174.893 174.900 0.096 0.000 0.982 38 G CA 0.045 45.054 45.100 -0.151 0.000 0.650 38 G HN 0.689 nan 8.290 nan 0.000 0.527 39 I N 0.319 120.941 120.570 0.086 0.000 2.353 39 I HA 0.419 4.588 4.170 -0.001 0.000 0.293 39 I C 1.059 177.204 176.117 0.047 0.000 0.992 39 I CA -0.842 60.486 61.300 0.047 0.000 1.268 39 I CB 1.523 39.551 38.000 0.047 0.000 1.387 39 I HN -0.156 nan 8.210 nan 0.000 0.478 40 K N 2.816 123.137 120.400 -0.132 0.000 2.403 40 K HA 0.219 4.539 4.320 -0.001 0.000 0.199 40 K C 0.506 177.047 176.600 -0.098 0.000 1.199 40 K CA 0.716 56.891 56.287 -0.186 0.000 0.924 40 K CB 0.806 33.073 32.500 -0.387 0.000 1.137 40 K HN 0.821 nan 8.250 nan 0.000 0.510 41 T N -0.352 114.148 114.554 -0.091 0.000 2.816 41 T HA 0.649 4.999 4.350 -0.001 0.000 0.299 41 T C -0.924 173.787 174.700 0.019 0.000 1.230 41 T CA -0.988 61.119 62.100 0.012 0.000 1.007 41 T CB 2.909 71.854 68.868 0.129 0.000 1.289 41 T HN 0.157 nan 8.240 nan 0.000 0.508 42 R N 0.013 120.512 120.500 -0.002 0.000 2.752 42 R HA 0.617 4.956 4.340 -0.001 0.000 0.271 42 R C -1.602 174.704 176.300 0.011 0.000 1.026 42 R CA -1.078 55.046 56.100 0.039 0.000 0.901 42 R CB 1.169 31.531 30.300 0.102 0.000 1.243 42 R HN 0.576 nan 8.270 nan 0.000 0.463 43 R N 1.040 121.608 120.500 0.113 0.000 2.460 43 R HA 0.510 4.849 4.340 -0.001 0.000 0.303 43 R C -0.927 175.626 176.300 0.422 0.000 0.968 43 R CA -0.681 55.503 56.100 0.140 0.000 0.889 43 R CB 0.558 30.901 30.300 0.071 0.000 1.123 43 R HN 0.400 nan 8.270 nan 0.000 0.455 44 F N 0.487 120.470 119.950 0.054 0.000 2.482 44 F HA 0.511 5.038 4.527 -0.001 0.000 0.331 44 F C 0.698 176.543 175.800 0.075 0.000 1.115 44 F CA -1.833 56.212 58.000 0.074 0.000 0.955 44 F CB 1.589 40.634 39.000 0.075 0.000 1.136 44 F HN 0.552 nan 8.300 nan 0.000 0.452 45 A N 2.074 125.030 122.820 0.227 0.000 2.332 45 A HA 0.721 5.041 4.320 -0.001 0.000 0.258 45 A C 0.106 177.785 177.584 0.158 0.000 1.087 45 A CA -0.024 52.123 52.037 0.183 0.000 0.802 45 A CB 0.121 19.223 19.000 0.169 0.000 1.042 45 A HN 0.923 nan 8.150 nan 0.000 0.489 46 A N 0.089 122.996 122.820 0.144 0.000 2.296 46 A HA 0.396 4.715 4.320 -0.001 0.000 0.264 46 A C 0.702 178.341 177.584 0.091 0.000 1.097 46 A CA -0.028 52.077 52.037 0.113 0.000 0.811 46 A CB 0.043 19.104 19.000 0.102 0.000 1.072 46 A HN 0.805 nan 8.150 nan 0.000 0.495 47 D N 0.209 120.651 120.400 0.071 0.000 2.218 47 D HA -0.134 4.505 4.640 -0.001 0.000 0.204 47 D C 0.697 177.026 176.300 0.048 0.000 0.976 47 D CA 1.609 55.640 54.000 0.051 0.000 0.853 47 D CB -0.064 40.758 40.800 0.037 0.000 0.939 47 D HN 0.739 nan 8.370 nan 0.000 0.481 48 D N 0.331 120.761 120.400 0.050 0.000 2.328 48 D HA -0.021 4.619 4.640 -0.001 0.000 0.226 48 D C 0.269 176.598 176.300 0.047 0.000 1.066 48 D CA 0.082 54.107 54.000 0.041 0.000 0.861 48 D CB -0.075 40.746 40.800 0.035 0.000 0.912 48 D HN 0.177 nan 8.370 nan 0.000 0.521 49 E N -0.139 120.101 120.200 0.066 0.000 2.232 49 E HA 0.540 4.889 4.350 -0.001 0.000 0.264 49 E C -0.365 176.286 176.600 0.086 0.000 0.973 49 E CA -0.848 55.594 56.400 0.070 0.000 0.849 49 E CB 1.774 31.536 29.700 0.103 0.000 1.198 49 E HN 0.198 nan 8.360 nan 0.000 0.407 50 S N -0.736 115.009 115.700 0.075 0.000 2.671 50 S HA 0.554 5.024 4.470 -0.001 0.000 0.277 50 S C 0.569 175.207 174.600 0.064 0.000 1.165 50 S CA -0.275 57.981 58.200 0.093 0.000 0.822 50 S CB 1.152 64.408 63.200 0.093 0.000 1.150 50 S HN 0.530 nan 8.310 nan 0.000 0.479 51 A N 1.024 123.871 122.820 0.045 0.000 1.917 51 A HA 0.137 4.456 4.320 -0.001 0.000 0.219 51 A C 2.300 179.888 177.584 0.007 0.000 1.182 51 A CA 2.382 54.428 52.037 0.014 0.000 0.633 51 A CB -1.681 17.298 19.000 -0.036 0.000 0.819 51 A HN 1.562 nan 8.150 nan 0.000 0.448 52 A N 0.059 122.891 122.820 0.020 0.000 1.898 52 A HA -0.049 4.271 4.320 -0.001 0.000 0.216 52 A C 2.519 180.084 177.584 -0.031 0.000 1.181 52 A CA 2.239 54.265 52.037 -0.018 0.000 0.620 52 A CB -0.922 18.082 19.000 0.006 0.000 0.819 52 A HN 1.034 nan 8.150 nan 0.000 0.442 53 S N -0.368 115.318 115.700 -0.024 0.000 2.383 53 S HA -0.117 4.352 4.470 -0.001 0.000 0.227 53 S C 1.988 176.504 174.600 -0.140 0.000 1.026 53 S CA 1.582 59.741 58.200 -0.068 0.000 0.981 53 S CB -0.559 62.610 63.200 -0.052 0.000 0.818 53 S HN 0.499 nan 8.310 nan 0.000 0.472 54 M N 1.269 120.808 119.600 -0.100 0.000 2.254 54 M HA 0.140 4.620 4.480 -0.001 0.000 0.265 54 M C 2.697 178.955 176.300 -0.069 0.000 1.066 54 M CA 1.170 56.388 55.300 -0.136 0.000 1.123 54 M CB -0.647 32.017 32.600 0.106 0.000 1.388 54 M HN 0.555 nan 8.290 nan 0.000 0.425 55 A N 0.303 123.102 122.820 -0.036 0.000 1.898 55 A HA -0.116 4.203 4.320 -0.001 0.000 0.216 55 A C 2.197 179.754 177.584 -0.045 0.000 1.181 55 A CA 2.056 54.079 52.037 -0.023 0.000 0.620 55 A CB -1.049 17.931 19.000 -0.033 0.000 0.819 55 A HN 0.401 nan 8.150 nan 0.000 0.442 56 T N -0.234 114.277 114.554 -0.071 0.000 2.652 56 T HA -0.180 4.170 4.350 -0.001 0.000 0.267 56 T C 1.935 176.587 174.700 -0.080 0.000 1.039 56 T CA 1.864 63.921 62.100 -0.071 0.000 1.153 56 T CB -0.288 68.534 68.868 -0.076 0.000 0.863 56 T HN 0.614 nan 8.240 nan 0.000 0.428 57 E N 1.411 121.524 120.200 -0.144 0.000 2.110 57 E HA -0.048 4.301 4.350 -0.001 0.000 0.193 57 E C 2.168 178.741 176.600 -0.045 0.000 0.988 57 E CA 1.377 57.684 56.400 -0.154 0.000 0.804 57 E CB -0.602 28.857 29.700 -0.403 0.000 0.745 57 E HN 0.448 nan 8.360 nan 0.000 0.458 58 A N -0.233 122.582 122.820 -0.007 0.000 1.902 58 A HA -0.187 4.133 4.320 -0.001 0.000 0.217 58 A C 2.580 180.184 177.584 0.032 0.000 1.181 58 A CA 1.472 53.545 52.037 0.060 0.000 0.623 58 A CB -0.996 18.050 19.000 0.077 0.000 0.818 58 A HN 0.496 nan 8.150 nan 0.000 0.443 59 C N -1.091 118.214 119.300 0.008 0.000 2.429 59 C HA -0.051 4.409 4.460 -0.001 0.000 0.277 59 C C 2.840 177.832 174.990 0.003 0.000 1.262 59 C CA 0.992 60.013 59.018 0.005 0.000 1.733 59 C CB -1.339 26.394 27.740 -0.011 0.000 2.010 59 C HN 0.605 nan 8.230 nan 0.000 0.483 60 R N 0.497 120.994 120.500 -0.005 0.000 2.091 60 R HA -0.117 4.223 4.340 -0.001 0.000 0.238 60 R C 2.451 178.758 176.300 0.011 0.000 1.136 60 R CA 1.427 57.525 56.100 -0.003 0.000 0.959 60 R CB -0.255 30.038 30.300 -0.012 0.000 0.856 60 R HN 0.590 nan 8.270 nan 0.000 0.437 61 R N 0.011 120.524 120.500 0.022 0.000 2.075 61 R HA -0.034 4.305 4.340 -0.001 0.000 0.232 61 R C 2.365 178.683 176.300 0.029 0.000 1.126 61 R CA 1.229 57.349 56.100 0.032 0.000 0.963 61 R CB -0.346 29.985 30.300 0.052 0.000 0.858 61 R HN 0.200 nan 8.270 nan 0.000 0.435 62 A N 1.537 124.375 122.820 0.030 0.000 1.883 62 A HA -0.145 4.174 4.320 -0.001 0.000 0.217 62 A C 2.209 179.808 177.584 0.024 0.000 1.186 62 A CA 1.232 53.287 52.037 0.030 0.000 0.624 62 A CB -0.625 18.396 19.000 0.034 0.000 0.822 62 A HN 0.166 nan 8.150 nan 0.000 0.444 63 L N -0.744 120.488 121.223 0.017 0.000 2.042 63 L HA -0.182 4.158 4.340 -0.001 0.000 0.210 63 L C 2.921 179.799 176.870 0.013 0.000 1.076 63 L CA 1.613 56.460 54.840 0.012 0.000 0.749 63 L CB -0.539 41.523 42.059 0.005 0.000 0.893 63 L HN 0.502 nan 8.230 nan 0.000 0.432 64 S N 0.113 115.822 115.700 0.014 0.000 2.368 64 S HA -0.143 4.326 4.470 -0.001 0.000 0.225 64 S C 1.768 176.378 174.600 0.018 0.000 1.030 64 S CA 1.395 59.604 58.200 0.015 0.000 0.999 64 S CB -0.218 62.992 63.200 0.016 0.000 0.844 64 S HN 0.436 nan 8.310 nan 0.000 0.459 65 N N 1.411 120.124 118.700 0.021 0.000 2.453 65 N HA 0.098 4.837 4.740 -0.001 0.000 0.183 65 N C 1.218 176.743 175.510 0.025 0.000 1.041 65 N CA 0.990 54.055 53.050 0.024 0.000 0.900 65 N CB -0.379 38.124 38.487 0.027 0.000 0.961 65 N HN 0.506 nan 8.380 nan 0.000 0.443 66 A N -0.491 122.342 122.820 0.023 0.000 2.348 66 A HA 0.465 4.785 4.320 -0.001 0.000 0.224 66 A C 1.374 178.968 177.584 0.017 0.000 1.227 66 A CA 0.447 52.498 52.037 0.022 0.000 0.885 66 A CB -0.185 18.827 19.000 0.021 0.000 0.933 66 A HN 0.198 nan 8.150 nan 0.000 0.506 67 G N -0.542 108.267 108.800 0.015 0.000 2.198 67 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.260 67 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.260 67 G C 0.005 174.910 174.900 0.009 0.000 1.025 67 G CA 0.826 45.934 45.100 0.012 0.000 0.769 67 G HN 0.489 nan 8.290 nan 0.000 0.507 68 L N -0.324 120.903 121.223 0.008 0.000 2.286 68 L HA 0.854 5.194 4.340 -0.001 0.000 0.265 68 L C 0.777 177.649 176.870 0.003 0.000 1.012 68 L CA -0.523 54.320 54.840 0.004 0.000 0.818 68 L CB 2.076 44.137 42.059 0.003 0.000 1.337 68 L HN 0.370 nan 8.230 nan 0.000 0.438 69 S N -0.755 114.945 115.700 -0.000 0.000 2.677 69 S HA 0.604 5.074 4.470 -0.001 0.000 0.304 69 S C 0.608 175.205 174.600 -0.005 0.000 1.108 69 S CA -0.109 58.090 58.200 -0.002 0.000 0.944 69 S CB 1.712 64.910 63.200 -0.002 0.000 1.127 69 S HN 0.697 nan 8.310 nan 0.000 0.511 70 A N 0.905 123.720 122.820 -0.007 0.000 2.024 70 A HA 0.131 4.451 4.320 -0.001 0.000 0.220 70 A C 2.229 179.807 177.584 -0.010 0.000 1.164 70 A CA 1.877 53.908 52.037 -0.010 0.000 0.643 70 A CB -1.589 17.403 19.000 -0.012 0.000 0.806 70 A HN 1.454 nan 8.150 nan 0.000 0.451 71 A N -0.292 122.523 122.820 -0.008 0.000 2.070 71 A HA -0.132 4.187 4.320 -0.001 0.000 0.220 71 A C 1.487 179.067 177.584 -0.007 0.000 1.159 71 A CA 1.547 53.579 52.037 -0.007 0.000 0.656 71 A CB -0.337 18.660 19.000 -0.005 0.000 0.800 71 A HN 0.500 nan 8.150 nan 0.000 0.453 72 D N -0.345 120.051 120.400 -0.007 0.000 2.340 72 D HA 0.087 4.726 4.640 -0.001 0.000 0.220 72 D C 0.214 176.508 176.300 -0.010 0.000 1.039 72 D CA 0.241 54.236 54.000 -0.008 0.000 0.866 72 D CB 0.171 40.967 40.800 -0.006 0.000 0.913 72 D HN 0.258 nan 8.370 nan 0.000 0.523 73 I N 1.509 122.071 120.570 -0.012 0.000 2.396 73 I HA 0.056 4.226 4.170 -0.001 0.000 0.292 73 I C 1.063 177.170 176.117 -0.017 0.000 0.999 73 I CA -0.167 61.123 61.300 -0.017 0.000 1.310 73 I CB 1.529 39.517 38.000 -0.020 0.000 1.404 73 I HN -0.264 nan 8.210 nan 0.000 0.496 74 D N 3.663 124.051 120.400 -0.019 0.000 2.338 74 D HA 0.214 4.854 4.640 -0.001 0.000 0.208 74 D C 0.895 177.183 176.300 -0.021 0.000 0.997 74 D CA 0.632 54.623 54.000 -0.016 0.000 0.880 74 D CB 1.162 41.955 40.800 -0.012 0.000 0.980 74 D HN 0.731 nan 8.370 nan 0.000 0.509 75 G N -0.419 108.360 108.800 -0.035 0.000 2.646 75 G HA2 0.469 4.429 3.960 -0.001 0.000 0.291 75 G HA3 0.469 4.429 3.960 -0.001 0.000 0.291 75 G C -2.015 172.832 174.900 -0.089 0.000 1.445 75 G CA -0.456 44.611 45.100 -0.056 0.000 0.814 75 G HN 0.003 nan 8.290 nan 0.000 0.495 76 V N 0.770 120.602 119.914 -0.137 0.000 2.686 76 V HA 0.744 4.864 4.120 -0.001 0.000 0.306 76 V C -1.142 174.771 176.094 -0.301 0.000 1.065 76 V CA -0.868 61.333 62.300 -0.165 0.000 0.894 76 V CB 1.461 33.214 31.823 -0.117 0.000 1.004 76 V HN 0.671 nan 8.190 nan 0.000 0.424 77 I N 6.825 127.204 120.570 -0.318 0.000 2.389 77 I HA 0.476 4.645 4.170 -0.001 0.000 0.288 77 I C -0.551 175.421 176.117 -0.241 0.000 0.999 77 I CA -0.867 60.148 61.300 -0.475 0.000 1.129 77 I CB 2.003 39.703 38.000 -0.500 0.000 1.288 77 I HN 0.324 nan 8.210 nan 0.000 0.444 78 V N 4.976 124.762 119.914 -0.212 0.000 2.394 78 V HA 0.330 4.449 4.120 -0.001 0.000 0.282 78 V C 0.236 176.300 176.094 -0.049 0.000 1.031 78 V CA -0.324 61.913 62.300 -0.104 0.000 0.881 78 V CB 1.608 33.357 31.823 -0.122 0.000 0.982 78 V HN 0.742 nan 8.190 nan 0.000 0.451 79 T N 3.799 118.361 114.554 0.013 0.000 2.792 79 T HA 0.683 5.033 4.350 -0.001 0.000 0.280 79 T C -0.506 174.223 174.700 0.047 0.000 0.990 79 T CA -0.082 62.051 62.100 0.054 0.000 0.960 79 T CB 1.242 70.178 68.868 0.113 0.000 0.939 79 T HN 0.961 nan 8.240 nan 0.000 0.439 80 T N 3.208 117.779 114.554 0.028 0.000 2.733 80 T HA 0.430 4.780 4.350 -0.001 0.000 0.312 80 T C -0.867 173.833 174.700 -0.001 0.000 1.590 80 T CA -0.657 61.447 62.100 0.007 0.000 1.005 80 T CB 1.120 69.971 68.868 -0.027 0.000 1.528 80 T HN 0.562 nan 8.240 nan 0.000 0.496 81 N N 0.661 119.344 118.700 -0.028 0.000 2.167 81 N HA 0.134 4.873 4.740 -0.001 0.000 0.234 81 N C 0.083 175.535 175.510 -0.096 0.000 1.312 81 N CA 0.215 53.246 53.050 -0.032 0.000 0.861 81 N CB 1.288 39.762 38.487 -0.022 0.000 1.217 81 N HN 0.748 nan 8.380 nan 0.000 0.504 82 T N -2.762 111.672 114.554 -0.199 0.000 3.487 82 T HA 0.111 4.461 4.350 -0.001 0.000 0.287 82 T C -0.420 173.743 174.700 -0.895 0.000 1.004 82 T CA -0.350 61.417 62.100 -0.554 0.000 0.977 82 T CB -0.502 68.133 68.868 -0.388 0.000 1.180 82 T HN 0.049 nan 8.240 nan 0.000 0.490 83 H N 1.048 119.783 119.070 -0.559 0.000 2.846 83 H HA 0.411 4.967 4.556 -0.001 0.000 0.278 83 H C -0.271 174.823 175.328 -0.391 0.000 1.117 83 H CA -1.827 53.979 56.048 -0.404 0.000 1.406 83 H CB -0.198 29.457 29.762 -0.178 0.000 1.445 83 H HN 0.368 nan 8.280 nan 0.000 0.469 84 F N 5.752 125.537 119.950 -0.275 0.000 2.740 84 F HA 0.171 4.697 4.527 -0.001 0.000 0.294 84 F C -0.183 175.351 175.800 -0.442 0.000 1.225 84 F CA -0.125 57.684 58.000 -0.318 0.000 1.426 84 F CB -0.150 38.691 39.000 -0.264 0.000 1.021 84 F HN 0.255 nan 8.300 nan 0.000 0.508 85 L N 0.253 121.209 121.223 -0.446 0.000 2.410 85 L HA 0.291 4.630 4.340 -0.001 0.000 0.270 85 L C 0.877 177.642 176.870 -0.175 0.000 0.983 85 L CA -0.813 53.830 54.840 -0.329 0.000 0.822 85 L CB 2.006 43.844 42.059 -0.368 0.000 1.285 85 L HN -0.078 nan 8.230 nan 0.000 0.409 86 Q N 0.409 120.158 119.800 -0.085 0.000 2.291 86 Q HA 0.002 4.342 4.340 -0.001 0.000 0.206 86 Q C 0.498 176.518 176.000 0.034 0.000 0.976 86 Q CA 0.829 56.632 55.803 -0.001 0.000 0.875 86 Q CB 0.309 29.050 28.738 0.006 0.000 0.927 86 Q HN 0.721 nan 8.270 nan 0.000 0.450 87 T N -0.048 114.520 114.554 0.023 0.000 2.927 87 T HA 0.300 4.650 4.350 -0.001 0.000 0.350 87 T C -2.822 171.907 174.700 0.049 0.000 1.746 87 T CA -1.127 61.010 62.100 0.061 0.000 1.081 87 T CB 1.609 70.499 68.868 0.037 0.000 1.551 87 T HN -0.116 nan 8.240 nan 0.000 0.489 88 P HA 0.477 nan 4.420 nan 0.000 0.274 88 P C -2.832 174.572 177.300 0.175 0.000 1.256 88 P CA -1.233 61.924 63.100 0.095 0.000 0.795 88 P CB -0.571 31.167 31.700 0.063 0.000 1.038 89 P HA 0.100 nan 4.420 nan 0.000 0.272 89 P C 0.444 177.625 177.300 -0.198 0.000 1.240 89 P CA -0.056 63.027 63.100 -0.029 0.000 0.791 89 P CB 0.195 31.890 31.700 -0.009 0.000 0.978 90 A N 1.696 124.180 122.820 -0.559 0.000 1.970 90 A HA 0.013 4.332 4.320 -0.001 0.000 0.216 90 A C 2.085 179.540 177.584 -0.216 0.000 1.170 90 A CA 1.647 53.384 52.037 -0.500 0.000 0.645 90 A CB -1.659 16.946 19.000 -0.658 0.000 0.816 90 A HN 0.528 nan 8.150 nan 0.000 0.447 91 A N 0.824 123.539 122.820 -0.176 0.000 1.884 91 A HA -0.154 4.166 4.320 -0.001 0.000 0.219 91 A C 0.267 177.802 177.584 -0.082 0.000 1.197 91 A CA 2.241 54.205 52.037 -0.122 0.000 0.637 91 A CB -1.873 17.057 19.000 -0.117 0.000 0.827 91 A HN 0.442 nan 8.150 nan 0.000 0.450 92 P HA -0.140 nan 4.420 nan 0.000 0.216 92 P C 1.648 178.929 177.300 -0.032 0.000 1.150 92 P CA 1.483 64.564 63.100 -0.032 0.000 0.837 92 P CB -0.178 31.514 31.700 -0.012 0.000 0.786 93 M N -1.587 117.991 119.600 -0.037 0.000 2.132 93 M HA -0.112 4.368 4.480 -0.001 0.000 0.263 93 M C 1.965 178.243 176.300 -0.037 0.000 1.065 93 M CA 1.477 56.760 55.300 -0.027 0.000 1.122 93 M CB -0.977 31.614 32.600 -0.015 0.000 1.365 93 M HN -0.209 nan 8.290 nan 0.000 0.411 94 V N 0.638 120.519 119.914 -0.055 0.000 2.343 94 V HA -0.252 3.867 4.120 -0.001 0.000 0.247 94 V C 2.687 178.753 176.094 -0.046 0.000 1.051 94 V CA 2.039 64.306 62.300 -0.055 0.000 1.036 94 V CB -1.220 30.561 31.823 -0.070 0.000 0.654 94 V HN 0.516 nan 8.190 nan 0.000 0.451 95 A N -0.024 122.768 122.820 -0.047 0.000 1.902 95 A HA -0.118 4.202 4.320 -0.001 0.000 0.217 95 A C 2.438 180.005 177.584 -0.028 0.000 1.181 95 A CA 2.112 54.126 52.037 -0.038 0.000 0.623 95 A CB -0.798 18.179 19.000 -0.038 0.000 0.818 95 A HN 0.567 nan 8.150 nan 0.000 0.443 96 A N -0.525 122.280 122.820 -0.025 0.000 1.877 96 A HA -0.094 4.226 4.320 -0.001 0.000 0.216 96 A C 2.413 179.985 177.584 -0.019 0.000 1.186 96 A CA 2.091 54.117 52.037 -0.019 0.000 0.620 96 A CB -0.980 18.011 19.000 -0.015 0.000 0.822 96 A HN 0.454 nan 8.150 nan 0.000 0.443 97 S N -0.379 115.307 115.700 -0.023 0.000 2.419 97 S HA -0.045 4.424 4.470 -0.001 0.000 0.235 97 S C 1.519 176.104 174.600 -0.025 0.000 1.019 97 S CA 1.244 59.429 58.200 -0.025 0.000 0.982 97 S CB -0.334 62.848 63.200 -0.031 0.000 0.789 97 S HN 0.489 nan 8.310 nan 0.000 0.490 98 L N 0.252 121.459 121.223 -0.026 0.000 2.558 98 L HA 0.215 4.555 4.340 -0.001 0.000 0.225 98 L C 1.643 178.502 176.870 -0.018 0.000 1.128 98 L CA 0.362 55.188 54.840 -0.024 0.000 0.868 98 L CB -0.324 41.719 42.059 -0.026 0.000 1.006 98 L HN 0.464 nan 8.230 nan 0.000 0.454 99 G N 0.409 109.199 108.800 -0.017 0.000 2.143 99 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.248 99 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.248 99 G C 0.450 175.342 174.900 -0.013 0.000 0.991 99 G CA 0.138 45.230 45.100 -0.013 0.000 0.689 99 G HN 0.443 nan 8.290 nan 0.000 0.522 100 A N 0.472 123.282 122.820 -0.016 0.000 3.118 100 A HA 0.617 4.937 4.320 -0.001 0.000 0.256 100 A C 1.558 179.133 177.584 -0.015 0.000 1.667 100 A CA 0.918 52.945 52.037 -0.016 0.000 1.338 100 A CB -0.288 18.700 19.000 -0.021 0.000 1.127 100 A HN 1.401 nan 8.150 nan 0.000 0.634 101 K N 0.295 120.688 120.400 -0.011 0.000 2.566 101 K HA -0.269 4.050 4.320 -0.001 0.000 0.108 101 K C 0.958 177.553 176.600 -0.009 0.000 0.698 101 K CA 2.232 58.513 56.287 -0.009 0.000 0.830 101 K CB -1.501 30.995 32.500 -0.007 0.000 0.288 101 K HN 0.793 nan 8.250 nan 0.000 1.057 102 G N 0.931 109.726 108.800 -0.007 0.000 4.291 102 G HA2 0.472 4.432 3.960 -0.001 0.000 0.304 102 G HA3 0.472 4.432 3.960 -0.001 0.000 0.304 102 G C 0.184 175.081 174.900 -0.005 0.000 1.264 102 G CA -0.187 44.910 45.100 -0.005 0.000 1.039 102 G HN 0.620 nan 8.290 nan 0.000 0.578 103 I N -0.882 119.682 120.570 -0.010 0.000 2.836 103 I HA 0.549 4.719 4.170 -0.001 0.000 0.285 103 I C 0.672 176.785 176.117 -0.008 0.000 1.174 103 I CA -1.036 60.257 61.300 -0.010 0.000 1.405 103 I CB 0.707 38.695 38.000 -0.019 0.000 1.385 103 I HN 0.051 nan 8.210 nan 0.000 0.594 104 L N 3.600 124.824 121.223 0.001 0.000 2.473 104 L HA 0.862 5.201 4.340 -0.001 0.000 0.268 104 L C 0.283 177.149 176.870 -0.008 0.000 1.215 104 L CA 0.456 55.309 54.840 0.021 0.000 0.823 104 L CB -0.118 41.968 42.059 0.045 0.000 1.099 104 L HN 1.019 nan 8.230 nan 0.000 0.483 105 G N 1.073 109.887 108.800 0.022 0.000 2.377 105 G HA2 0.553 4.513 3.960 -0.001 0.000 0.297 105 G HA3 0.553 4.513 3.960 -0.001 0.000 0.297 105 G C -1.537 173.385 174.900 0.036 0.000 1.547 105 G CA -0.320 44.725 45.100 -0.092 0.000 0.833 105 G HN 1.260 nan 8.290 nan 0.000 0.583 106 F N -1.325 118.604 119.950 -0.036 0.000 2.773 106 F HA 0.766 5.292 4.527 -0.001 0.000 0.314 106 F C -1.647 174.123 175.800 -0.050 0.000 1.160 106 F CA -1.389 56.586 58.000 -0.042 0.000 0.920 106 F CB 1.158 40.138 39.000 -0.034 0.000 1.323 106 F HN 0.348 nan 8.300 nan 0.000 0.457 107 D N 1.859 122.400 120.400 0.235 0.000 2.177 107 D HA 0.553 5.192 4.640 -0.001 0.000 0.247 107 D C -1.205 175.236 176.300 0.236 0.000 1.063 107 D CA -0.006 54.062 54.000 0.113 0.000 0.867 107 D CB 2.204 43.014 40.800 0.017 0.000 1.168 107 D HN 0.774 nan 8.370 nan 0.000 0.445 108 L N 1.224 122.544 121.223 0.161 0.000 2.381 108 L HA 0.477 4.817 4.340 -0.001 0.000 0.274 108 L C -1.082 175.833 176.870 0.075 0.000 0.988 108 L CA -0.303 54.629 54.840 0.154 0.000 0.824 108 L CB 1.267 43.457 42.059 0.219 0.000 1.263 108 L HN 0.206 nan 8.230 nan 0.000 0.410 109 S N 3.834 119.556 115.700 0.036 0.000 2.596 109 S HA 0.724 5.193 4.470 -0.001 0.000 0.318 109 S C 0.088 174.685 174.600 -0.006 0.000 1.097 109 S CA -0.256 57.958 58.200 0.023 0.000 1.080 109 S CB 1.754 64.964 63.200 0.017 0.000 0.991 109 S HN 0.716 nan 8.310 nan 0.000 0.471 110 A N 2.368 125.207 122.820 0.032 0.000 2.676 110 A HA 0.709 5.028 4.320 -0.001 0.000 0.258 110 A C 0.941 178.577 177.584 0.087 0.000 0.898 110 A CA 0.025 52.085 52.037 0.038 0.000 1.087 110 A CB -0.680 18.386 19.000 0.110 0.000 1.214 110 A HN 1.480 nan 8.150 nan 0.000 0.474 111 G N -0.359 108.469 108.800 0.047 0.000 2.566 111 G HA2 -0.394 3.565 3.960 -0.001 0.000 0.280 111 G HA3 -0.394 3.565 3.960 -0.001 0.000 0.280 111 G C 1.180 176.102 174.900 0.037 0.000 1.225 111 G CA 0.351 45.472 45.100 0.036 0.000 0.966 111 G HN 1.019 nan 8.290 nan 0.000 0.560 112 C N 1.073 120.370 119.300 -0.004 0.000 2.419 112 C HA 0.332 4.791 4.460 -0.001 0.000 0.281 112 C C 3.126 178.054 174.990 -0.104 0.000 1.336 112 C CA 1.707 60.645 59.018 -0.134 0.000 1.770 112 C CB -1.631 25.890 27.740 -0.365 0.000 1.929 112 C HN 1.353 nan 8.230 nan 0.000 0.509 113 A N 0.722 123.567 122.820 0.042 0.000 2.370 113 A HA 0.436 4.756 4.320 -0.001 0.000 0.238 113 A C 2.075 179.799 177.584 0.232 0.000 1.289 113 A CA 0.782 52.894 52.037 0.125 0.000 0.885 113 A CB -0.675 18.434 19.000 0.180 0.000 0.961 113 A HN 0.528 nan 8.150 nan 0.000 0.499 114 G N -0.699 108.234 108.800 0.221 0.000 2.448 114 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.219 114 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.219 114 G C 1.231 176.266 174.900 0.224 0.000 1.127 114 G CA 1.108 46.354 45.100 0.244 0.000 0.766 114 G HN 0.511 nan 8.290 nan 0.000 0.552 115 F N 2.346 122.346 119.950 0.084 0.000 2.113 115 F HA 0.061 4.587 4.527 -0.001 0.000 0.297 115 F C 2.557 178.391 175.800 0.057 0.000 1.103 115 F CA 1.485 59.522 58.000 0.060 0.000 1.248 115 F CB -0.551 38.474 39.000 0.041 0.000 0.999 115 F HN 0.105 nan 8.300 nan 0.000 0.475 116 G N -1.305 107.477 108.800 -0.029 0.000 2.422 116 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.218 116 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.218 116 G C 1.461 176.249 174.900 -0.186 0.000 1.146 116 G CA 1.014 46.019 45.100 -0.158 0.000 0.769 116 G HN 0.416 nan 8.290 nan 0.000 0.547 117 Y N 1.180 121.448 120.300 -0.052 0.000 2.163 117 Y HA 0.087 4.637 4.550 -0.001 0.000 0.288 117 Y C 3.136 179.001 175.900 -0.058 0.000 1.136 117 Y CA 0.775 58.853 58.100 -0.036 0.000 1.147 117 Y CB -0.528 37.931 38.460 -0.002 0.000 0.987 117 Y HN 0.255 nan 8.280 nan 0.000 0.509 118 A N -0.204 122.658 122.820 0.070 0.000 1.933 118 A HA -0.153 4.166 4.320 -0.001 0.000 0.218 118 A C 2.323 179.829 177.584 -0.130 0.000 1.175 118 A CA 1.363 53.391 52.037 -0.015 0.000 0.628 118 A CB -1.048 17.918 19.000 -0.056 0.000 0.814 118 A HN 0.493 nan 8.150 nan 0.000 0.444 119 L N -0.727 120.309 121.223 -0.311 0.000 1.994 119 L HA -0.153 4.187 4.340 -0.001 0.000 0.208 119 L C 2.705 179.494 176.870 -0.136 0.000 1.071 119 L CA 1.551 56.202 54.840 -0.316 0.000 0.745 119 L CB -0.751 41.020 42.059 -0.479 0.000 0.892 119 L HN 0.485 nan 8.230 nan 0.000 0.431 120 G N -1.101 107.645 108.800 -0.091 0.000 2.418 120 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.217 120 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.217 120 G C 1.647 176.557 174.900 0.015 0.000 1.158 120 G CA 0.777 45.863 45.100 -0.024 0.000 0.771 120 G HN 0.551 nan 8.290 nan 0.000 0.545 121 A N 1.139 123.988 122.820 0.047 0.000 1.902 121 A HA 0.283 4.602 4.320 -0.001 0.000 0.217 121 A C 2.817 180.437 177.584 0.059 0.000 1.181 121 A CA 2.213 54.302 52.037 0.086 0.000 0.623 121 A CB -0.762 18.339 19.000 0.169 0.000 0.818 121 A HN 0.766 nan 8.150 nan 0.000 0.443 122 A N -0.095 122.733 122.820 0.012 0.000 1.902 122 A HA 0.159 4.479 4.320 -0.001 0.000 0.217 122 A C 2.515 180.095 177.584 -0.007 0.000 1.181 122 A CA 2.115 54.145 52.037 -0.011 0.000 0.623 122 A CB -1.038 17.930 19.000 -0.054 0.000 0.818 122 A HN 1.048 nan 8.150 nan 0.000 0.443 123 A N 0.005 122.816 122.820 -0.014 0.000 1.902 123 A HA -0.190 4.130 4.320 -0.001 0.000 0.217 123 A C 1.778 179.363 177.584 0.001 0.000 1.181 123 A CA 1.853 53.883 52.037 -0.011 0.000 0.623 123 A CB -0.586 18.407 19.000 -0.013 0.000 0.818 123 A HN 0.473 nan 8.150 nan 0.000 0.443 124 D N -0.841 119.567 120.400 0.013 0.000 2.144 124 D HA -0.143 4.497 4.640 -0.001 0.000 0.199 124 D C 1.895 178.207 176.300 0.020 0.000 0.984 124 D CA 1.386 55.397 54.000 0.018 0.000 0.834 124 D CB -0.294 40.523 40.800 0.028 0.000 0.955 124 D HN 0.532 nan 8.370 nan 0.000 0.465 125 M N 0.130 119.747 119.600 0.028 0.000 2.132 125 M HA -0.098 4.382 4.480 -0.001 0.000 0.263 125 M C 2.077 178.386 176.300 0.014 0.000 1.065 125 M CA 1.130 56.448 55.300 0.030 0.000 1.122 125 M CB 0.088 32.718 32.600 0.050 0.000 1.365 125 M HN -0.091 nan 8.290 nan 0.000 0.411 126 I N -0.201 120.372 120.570 0.005 0.000 2.179 126 I HA -0.315 3.855 4.170 -0.001 0.000 0.242 126 I C 2.397 178.510 176.117 -0.006 0.000 1.088 126 I CA 1.318 62.615 61.300 -0.005 0.000 1.357 126 I CB -0.470 37.521 38.000 -0.015 0.000 1.051 126 I HN 0.297 nan 8.210 nan 0.000 0.409 127 R N 0.604 121.102 120.500 -0.005 0.000 2.115 127 R HA -0.081 4.259 4.340 -0.001 0.000 0.230 127 R C 2.272 178.572 176.300 -0.001 0.000 1.111 127 R CA 1.337 57.434 56.100 -0.005 0.000 0.976 127 R CB -0.638 29.661 30.300 -0.003 0.000 0.870 127 R HN 0.428 nan 8.270 nan 0.000 0.445 128 G N -0.318 108.484 108.800 0.004 0.000 2.679 128 G HA2 0.028 3.988 3.960 -0.001 0.000 0.212 128 G HA3 0.028 3.988 3.960 -0.001 0.000 0.212 128 G C 0.931 175.833 174.900 0.004 0.000 1.137 128 G CA 0.557 45.660 45.100 0.005 0.000 0.787 128 G HN 0.487 nan 8.290 nan 0.000 0.534 129 G N -1.202 107.599 108.800 0.002 0.000 2.143 129 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.249 129 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.249 129 G C 1.127 176.029 174.900 0.004 0.000 0.981 129 G CA 0.480 45.580 45.100 0.001 0.000 0.665 129 G HN 1.096 nan 8.290 nan 0.000 0.528 130 G N -0.760 108.045 108.800 0.009 0.000 2.985 130 G HA2 0.676 4.636 3.960 -0.001 0.000 0.209 130 G HA3 0.676 4.636 3.960 -0.001 0.000 0.209 130 G C 0.538 175.447 174.900 0.013 0.000 1.165 130 G CA 1.794 46.903 45.100 0.015 0.000 0.776 130 G HN 1.934 nan 8.290 nan 0.000 0.541 131 A N -2.240 120.584 122.820 0.006 0.000 2.567 131 A HA 0.723 5.043 4.320 -0.001 0.000 0.291 131 A C 0.171 177.752 177.584 -0.006 0.000 1.048 131 A CA 0.361 52.398 52.037 0.000 0.000 0.661 131 A CB 0.197 19.197 19.000 0.000 0.000 1.288 131 A HN 0.846 nan 8.150 nan 0.000 0.424 132 A N -0.360 122.454 122.820 -0.011 0.000 2.070 132 A HA 0.616 4.936 4.320 -0.001 0.000 0.202 132 A C 0.669 178.241 177.584 -0.020 0.000 1.277 132 A CA 1.569 53.597 52.037 -0.015 0.000 0.872 132 A CB 0.268 19.260 19.000 -0.014 0.000 0.933 132 A HN 1.264 nan 8.150 nan 0.000 0.475 133 T N 0.292 114.835 114.554 -0.018 0.000 2.971 133 T HA 0.663 5.013 4.350 -0.001 0.000 0.304 133 T C -0.766 173.920 174.700 -0.022 0.000 1.038 133 T CA -0.182 61.906 62.100 -0.020 0.000 1.007 133 T CB 1.515 70.373 68.868 -0.017 0.000 1.055 133 T HN 0.258 nan 8.240 nan 0.000 0.451 134 M N 2.273 121.858 119.600 -0.024 0.000 2.631 134 M HA 0.586 5.066 4.480 -0.001 0.000 0.288 134 M C -1.487 174.795 176.300 -0.030 0.000 1.260 134 M CA -0.916 54.364 55.300 -0.034 0.000 0.842 134 M CB 2.360 34.931 32.600 -0.047 0.000 1.743 134 M HN 0.303 nan 8.290 nan 0.000 0.461 135 L N 1.417 122.614 121.223 -0.042 0.000 2.307 135 L HA 0.711 5.050 4.340 -0.001 0.000 0.284 135 L C -1.216 175.628 176.870 -0.043 0.000 1.023 135 L CA -0.892 53.931 54.840 -0.028 0.000 0.810 135 L CB 1.880 43.921 42.059 -0.031 0.000 1.231 135 L HN 0.365 nan 8.230 nan 0.000 0.423 136 V N 4.379 124.295 119.914 0.004 0.000 2.443 136 V HA 0.418 4.537 4.120 -0.001 0.000 0.293 136 V C -0.634 175.535 176.094 0.126 0.000 1.021 136 V CA -0.614 61.694 62.300 0.015 0.000 0.848 136 V CB 2.277 34.086 31.823 -0.023 0.000 0.998 136 V HN 0.439 nan 8.190 nan 0.000 0.424 137 V N 4.856 124.825 119.914 0.091 0.000 2.531 137 V HA 0.888 5.008 4.120 -0.001 0.000 0.301 137 V C 0.346 176.517 176.094 0.127 0.000 1.034 137 V CA 0.033 62.400 62.300 0.112 0.000 0.865 137 V CB 1.806 33.651 31.823 0.038 0.000 0.995 137 V HN 0.914 nan 8.190 nan 0.000 0.424 138 G N 3.444 112.335 108.800 0.151 0.000 2.332 138 G HA2 0.576 4.535 3.960 -0.001 0.000 0.310 138 G HA3 0.576 4.535 3.960 -0.001 0.000 0.310 138 G C -0.424 174.511 174.900 0.058 0.000 1.123 138 G CA -0.164 45.010 45.100 0.123 0.000 0.873 138 G HN 0.943 nan 8.290 nan 0.000 0.460 139 T N 0.641 115.224 114.554 0.049 0.000 2.933 139 T HA 0.593 4.943 4.350 -0.001 0.000 0.305 139 T C -1.533 173.187 174.700 0.033 0.000 1.092 139 T CA -0.544 61.582 62.100 0.043 0.000 1.008 139 T CB 2.092 70.977 68.868 0.028 0.000 1.102 139 T HN 0.477 nan 8.240 nan 0.000 0.469 140 E N 2.105 122.334 120.200 0.050 0.000 2.291 140 E HA 0.402 4.751 4.350 -0.001 0.000 0.276 140 E C -1.389 175.245 176.600 0.057 0.000 0.896 140 E CA -0.517 55.905 56.400 0.037 0.000 0.774 140 E CB 1.552 31.286 29.700 0.058 0.000 1.227 140 E HN 0.520 nan 8.360 nan 0.000 0.413 141 K N 5.374 125.795 120.400 0.035 0.000 2.606 141 K HA 0.298 4.618 4.320 -0.001 0.000 0.196 141 K C -0.020 176.655 176.600 0.125 0.000 1.048 141 K CA -0.040 56.302 56.287 0.091 0.000 1.017 141 K CB 0.093 32.678 32.500 0.143 0.000 1.413 141 K HN 0.590 nan 8.250 nan 0.000 0.568 142 L N 0.958 122.220 121.223 0.064 0.000 2.240 142 L HA -0.114 4.226 4.340 -0.001 0.000 0.211 142 L C 2.185 179.038 176.870 -0.028 0.000 1.106 142 L CA 0.856 55.721 54.840 0.041 0.000 0.793 142 L CB -0.166 41.897 42.059 0.007 0.000 0.927 142 L HN 0.591 nan 8.230 nan 0.000 0.446 143 S N 0.450 116.033 115.700 -0.195 0.000 2.380 143 S HA -0.155 4.315 4.470 -0.001 0.000 0.229 143 S C -0.515 173.945 174.600 -0.234 0.000 1.043 143 S CA 1.245 59.149 58.200 -0.492 0.000 1.038 143 S CB -1.981 60.554 63.200 -1.108 0.000 0.872 143 S HN 0.269 nan 8.310 nan 0.000 0.456 144 P HA 0.054 nan 4.420 nan 0.000 0.230 144 P C 1.293 178.590 177.300 -0.005 0.000 1.158 144 P CA 1.373 64.429 63.100 -0.073 0.000 0.769 144 P CB -0.323 31.290 31.700 -0.146 0.000 0.807 145 T N -4.561 110.026 114.554 0.055 0.000 3.069 145 T HA 0.211 4.561 4.350 -0.001 0.000 0.252 145 T C 0.599 175.429 174.700 0.217 0.000 1.053 145 T CA -0.121 62.056 62.100 0.128 0.000 0.964 145 T CB -0.564 68.368 68.868 0.106 0.000 1.005 145 T HN -0.066 nan 8.240 nan 0.000 0.532 146 I N 2.864 123.498 120.570 0.106 0.000 2.371 146 I HA 0.262 4.431 4.170 -0.001 0.000 0.290 146 I C -0.110 175.877 176.117 -0.218 0.000 1.028 146 I CA -0.662 60.648 61.300 0.017 0.000 1.345 146 I CB 0.856 38.870 38.000 0.023 0.000 1.407 146 I HN 0.090 nan 8.210 nan 0.000 0.501 147 D N 7.647 127.734 120.400 -0.522 0.000 2.365 147 D HA 0.119 4.758 4.640 -0.001 0.000 0.237 147 D C 1.103 177.105 176.300 -0.497 0.000 1.190 147 D CA -0.509 52.848 54.000 -1.073 0.000 0.867 147 D CB 0.954 41.124 40.800 -1.051 0.000 1.050 147 D HN 0.532 nan 8.370 nan 0.000 0.491 148 M N 2.157 121.462 119.600 -0.492 0.000 2.337 148 M HA -0.172 4.308 4.480 -0.001 0.000 0.261 148 M C 0.555 176.759 176.300 -0.160 0.000 1.067 148 M CA 1.321 56.440 55.300 -0.303 0.000 1.074 148 M CB -0.453 31.874 32.600 -0.454 0.000 1.395 148 M HN 0.332 nan 8.290 nan 0.000 0.431 149 Y N 0.263 120.482 120.300 -0.134 0.000 2.500 149 Y HA 0.118 4.667 4.550 -0.001 0.000 0.270 149 Y C 0.843 176.712 175.900 -0.050 0.000 1.134 149 Y CA -0.678 57.385 58.100 -0.063 0.000 1.293 149 Y CB 0.171 38.580 38.460 -0.086 0.000 1.063 149 Y HN 0.219 nan 8.280 nan 0.000 0.534 150 D N 2.085 122.507 120.400 0.037 0.000 2.455 150 D HA -0.023 4.617 4.640 -0.001 0.000 0.234 150 D C 1.046 177.363 176.300 0.029 0.000 1.224 150 D CA -0.135 53.873 54.000 0.015 0.000 0.999 150 D CB 0.329 41.100 40.800 -0.048 0.000 1.072 150 D HN 0.450 nan 8.370 nan 0.000 0.514 151 R N 1.806 122.367 120.500 0.103 0.000 2.397 151 R HA -0.039 4.301 4.340 -0.001 0.000 0.213 151 R C 1.453 177.906 176.300 0.255 0.000 1.102 151 R CA 0.961 57.189 56.100 0.214 0.000 1.040 151 R CB -0.201 30.193 30.300 0.157 0.000 0.844 151 R HN 0.269 nan 8.270 nan 0.000 0.478 152 G N 1.066 109.915 108.800 0.081 0.000 2.744 152 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.211 152 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.211 152 G C 0.682 175.478 174.900 -0.173 0.000 1.146 152 G CA 0.347 45.492 45.100 0.076 0.000 0.787 152 G HN 0.644 nan 8.290 nan 0.000 0.534 153 N N -1.513 116.942 118.700 -0.409 0.000 1.899 153 N HA -0.097 4.643 4.740 -0.001 0.000 0.223 153 N C 1.462 176.649 175.510 -0.538 0.000 1.411 153 N CA 0.501 53.220 53.050 -0.551 0.000 0.737 153 N CB -1.224 37.205 38.487 -0.096 0.000 1.100 153 N HN 0.176 nan 8.380 nan 0.000 0.527 154 C N 0.037 119.063 119.300 -0.456 0.000 2.409 154 C HA 0.127 4.587 4.460 -0.001 0.000 0.284 154 C C 1.720 176.683 174.990 -0.045 0.000 1.354 154 C CA 0.315 59.251 59.018 -0.138 0.000 1.787 154 C CB -2.020 25.720 27.740 -0.000 0.000 1.900 154 C HN 0.435 nan 8.230 nan 0.000 0.520 155 F N -0.783 119.247 119.950 0.133 0.000 2.727 155 F HA 0.495 5.021 4.527 -0.001 0.000 0.302 155 F C 1.713 177.539 175.800 0.042 0.000 1.097 155 F CA -0.843 57.221 58.000 0.108 0.000 1.330 155 F CB -0.873 38.194 39.000 0.112 0.000 1.084 155 F HN 0.038 nan 8.300 nan 0.000 0.578 156 I N 0.273 120.723 120.570 -0.200 0.000 2.364 156 I HA 0.060 4.230 4.170 -0.001 0.000 0.241 156 I C 0.768 176.730 176.117 -0.259 0.000 1.082 156 I CA 0.320 61.447 61.300 -0.288 0.000 1.401 156 I CB -0.845 36.711 38.000 -0.740 0.000 1.126 156 I HN -0.051 nan 8.210 nan 0.000 0.429 157 F N 1.109 121.110 119.950 0.085 0.000 2.389 157 F HA 0.507 5.034 4.527 -0.001 0.000 0.337 157 F C 0.572 176.482 175.800 0.183 0.000 1.112 157 F CA -0.374 57.690 58.000 0.107 0.000 1.192 157 F CB 0.731 39.769 39.000 0.063 0.000 1.185 157 F HN 0.039 nan 8.300 nan 0.000 0.552 158 A N 1.436 124.475 122.820 0.365 0.000 2.567 158 A HA 0.658 4.978 4.320 -0.001 0.000 0.289 158 A C -1.647 176.067 177.584 0.217 0.000 1.177 158 A CA -0.943 51.298 52.037 0.340 0.000 0.694 158 A CB 1.303 20.496 19.000 0.322 0.000 1.292 158 A HN 0.568 nan 8.150 nan 0.000 0.425 159 D N -0.745 119.779 120.400 0.207 0.000 2.272 159 D HA 0.729 5.369 4.640 -0.001 0.000 0.247 159 D C 0.182 176.557 176.300 0.125 0.000 0.990 159 D CA 0.695 54.781 54.000 0.144 0.000 0.931 159 D CB 1.790 42.668 40.800 0.131 0.000 1.195 159 D HN 1.305 nan 8.370 nan 0.000 0.477 160 G N -1.283 107.586 108.800 0.116 0.000 2.336 160 G HA2 0.599 4.559 3.960 -0.001 0.000 0.300 160 G HA3 0.599 4.559 3.960 -0.001 0.000 0.300 160 G C -2.043 172.928 174.900 0.118 0.000 1.375 160 G CA -0.177 44.982 45.100 0.097 0.000 0.885 160 G HN 0.680 nan 8.290 nan 0.000 0.599 161 A N -1.151 121.748 122.820 0.132 0.000 2.589 161 A HA 1.108 5.427 4.320 -0.001 0.000 0.296 161 A C -0.414 177.219 177.584 0.083 0.000 1.062 161 A CA 0.388 52.492 52.037 0.111 0.000 0.686 161 A CB 1.397 20.483 19.000 0.143 0.000 1.282 161 A HN 2.628 nan 8.150 nan 0.000 0.404 162 A N 0.396 123.233 122.820 0.028 0.000 2.488 162 A HA 0.934 5.253 4.320 -0.001 0.000 0.295 162 A C -0.406 177.183 177.584 0.007 0.000 1.045 162 A CA 0.187 52.224 52.037 0.000 0.000 0.703 162 A CB 1.154 20.111 19.000 -0.070 0.000 1.271 162 A HN 2.555 nan 8.150 nan 0.000 0.400 163 A N 0.987 123.831 122.820 0.039 0.000 2.380 163 A HA 0.909 5.228 4.320 -0.001 0.000 0.315 163 A C -0.251 177.388 177.584 0.092 0.000 1.101 163 A CA -0.127 51.958 52.037 0.079 0.000 0.771 163 A CB 1.430 20.464 19.000 0.056 0.000 1.287 163 A HN 2.261 nan 8.150 nan 0.000 0.436 164 V N -0.864 119.135 119.914 0.141 0.000 2.823 164 V HA 0.825 4.944 4.120 -0.001 0.000 0.312 164 V C -0.568 175.575 176.094 0.083 0.000 1.072 164 V CA -0.811 61.566 62.300 0.128 0.000 0.937 164 V CB 1.340 33.287 31.823 0.208 0.000 1.013 164 V HN 0.671 nan 8.190 nan 0.000 0.430 165 V N 3.810 123.760 119.914 0.059 0.000 2.407 165 V HA 0.520 4.639 4.120 -0.001 0.000 0.278 165 V C -0.011 176.100 176.094 0.027 0.000 1.037 165 V CA -0.309 62.010 62.300 0.032 0.000 0.900 165 V CB 1.522 33.359 31.823 0.023 0.000 0.983 165 V HN 0.784 nan 8.190 nan 0.000 0.459 166 V N 4.367 124.286 119.914 0.008 0.000 2.417 166 V HA 0.970 5.089 4.120 -0.001 0.000 0.291 166 V C 0.532 176.615 176.094 -0.018 0.000 1.024 166 V CA 0.102 62.400 62.300 -0.004 0.000 0.861 166 V CB 1.242 33.055 31.823 -0.016 0.000 0.985 166 V HN 1.059 nan 8.190 nan 0.000 0.436 167 G N 2.813 111.595 108.800 -0.030 0.000 2.606 167 G HA2 0.490 4.450 3.960 -0.001 0.000 0.300 167 G HA3 0.490 4.450 3.960 -0.001 0.000 0.300 167 G C -1.256 173.601 174.900 -0.070 0.000 1.360 167 G CA -0.647 44.428 45.100 -0.041 0.000 0.783 167 G HN 0.641 nan 8.290 nan 0.000 0.484 168 E N -0.175 119.982 120.200 -0.073 0.000 2.414 168 E HA 0.427 4.777 4.350 -0.001 0.000 0.263 168 E C 0.031 176.537 176.600 -0.156 0.000 1.000 168 E CA 0.184 56.522 56.400 -0.103 0.000 0.914 168 E CB 0.445 30.100 29.700 -0.075 0.000 0.948 168 E HN 0.594 nan 8.360 nan 0.000 0.444 169 T N 1.346 115.744 114.554 -0.259 0.000 2.906 169 T HA 0.349 4.699 4.350 -0.001 0.000 0.295 169 T C -2.201 172.244 174.700 -0.425 0.000 1.061 169 T CA -1.808 60.029 62.100 -0.440 0.000 1.000 169 T CB 1.604 69.946 68.868 -0.876 0.000 1.103 169 T HN 0.195 nan 8.240 nan 0.000 0.486 170 P HA 0.049 nan 4.420 nan 0.000 0.218 170 P C 0.100 177.361 177.300 -0.064 0.000 1.148 170 P CA 0.898 63.937 63.100 -0.102 0.000 0.822 170 P CB -0.136 31.606 31.700 0.071 0.000 0.784 171 F N -2.751 117.205 119.950 0.009 0.000 2.541 171 F HA 0.705 5.232 4.527 -0.000 0.000 0.331 171 F C 0.196 176.003 175.800 0.011 0.000 1.057 171 F CA -2.208 55.798 58.000 0.010 0.000 0.975 171 F CB 0.126 39.132 39.000 0.010 0.000 1.246 171 F HN -0.466 nan 8.300 nan 0.000 0.484 172 Q N 1.054 120.958 119.800 0.174 0.000 2.286 172 Q HA 0.424 4.763 4.340 -0.001 0.000 0.267 172 Q C 0.519 176.676 176.000 0.262 0.000 1.028 172 Q CA 0.587 56.449 55.803 0.099 0.000 0.901 172 Q CB 1.156 29.952 28.738 0.097 0.000 1.183 172 Q HN 0.952 nan 8.270 nan 0.000 0.392 173 G N 4.513 113.386 108.800 0.122 0.000 2.939 173 G HA2 0.193 4.152 3.960 -0.001 0.000 0.216 173 G HA3 0.193 4.152 3.960 -0.001 0.000 0.216 173 G C -0.079 174.912 174.900 0.152 0.000 1.125 173 G CA -0.115 45.145 45.100 0.266 0.000 0.766 173 G HN 0.556 nan 8.290 nan 0.000 0.541 174 I N 1.900 122.518 120.570 0.080 0.000 2.410 174 I HA 0.404 4.574 4.170 -0.001 0.000 0.286 174 I C 0.756 176.901 176.117 0.047 0.000 1.009 174 I CA -1.186 60.147 61.300 0.056 0.000 1.111 174 I CB 0.757 38.771 38.000 0.022 0.000 1.262 174 I HN -0.016 nan 8.210 nan 0.000 0.443 175 G N 6.909 115.739 108.800 0.050 0.000 2.616 175 G HA2 0.522 4.482 3.960 -0.001 0.000 0.268 175 G HA3 0.522 4.482 3.960 -0.001 0.000 0.268 175 G C -2.678 172.238 174.900 0.028 0.000 1.213 175 G CA -0.979 44.145 45.100 0.041 0.000 0.926 175 G HN 0.329 nan 8.290 nan 0.000 0.523 176 P HA 0.159 nan 4.420 nan 0.000 0.266 176 P C 0.133 177.444 177.300 0.019 0.000 1.195 176 P CA 0.176 63.289 63.100 0.022 0.000 0.768 176 P CB 0.533 32.247 31.700 0.024 0.000 0.838 177 T N 2.086 116.647 114.554 0.012 0.000 2.901 177 T HA 0.252 4.602 4.350 -0.001 0.000 0.301 177 T C 0.072 174.779 174.700 0.012 0.000 1.012 177 T CA -0.087 62.012 62.100 -0.003 0.000 1.135 177 T CB 0.253 69.112 68.868 -0.015 0.000 0.936 177 T HN 0.043 nan 8.240 nan 0.000 0.539 178 V N 2.569 122.492 119.914 0.015 0.000 2.409 178 V HA 0.762 4.882 4.120 -0.001 0.000 0.290 178 V C -0.027 176.115 176.094 0.079 0.000 1.017 178 V CA -0.521 61.820 62.300 0.070 0.000 0.841 178 V CB 0.998 32.877 31.823 0.093 0.000 1.003 178 V HN 1.163 nan 8.190 nan 0.000 0.426 179 A N 3.675 126.516 122.820 0.035 0.000 2.593 179 A HA 1.083 5.402 4.320 -0.001 0.000 0.290 179 A C -0.120 177.249 177.584 -0.358 0.000 1.126 179 A CA -0.080 51.834 52.037 -0.206 0.000 0.695 179 A CB 2.139 20.880 19.000 -0.431 0.000 1.290 179 A HN 1.561 nan 8.150 nan 0.000 0.414 180 G N -1.247 106.991 108.800 -0.937 0.000 2.325 180 G HA2 0.760 4.719 3.960 -0.001 0.000 0.295 180 G HA3 0.760 4.719 3.960 -0.001 0.000 0.295 180 G C -0.632 173.905 174.900 -0.606 0.000 1.274 180 G CA 0.795 45.510 45.100 -0.642 0.000 0.857 180 G HN 2.307 nan 8.290 nan 0.000 0.499 181 S N -1.483 114.159 115.700 -0.097 0.000 2.683 181 S HA 0.712 5.181 4.470 -0.001 0.000 0.269 181 S C -2.286 172.426 174.600 0.186 0.000 1.165 181 S CA -0.290 57.977 58.200 0.111 0.000 0.840 181 S CB 2.344 65.563 63.200 0.032 0.000 1.169 181 S HN 1.054 nan 8.310 nan 0.000 0.490 182 D N -0.451 119.986 120.400 0.063 0.000 2.472 182 D HA 0.409 5.049 4.640 -0.001 0.000 0.248 182 D C 0.935 177.184 176.300 -0.086 0.000 1.271 182 D CA 0.058 54.057 54.000 -0.001 0.000 0.888 182 D CB 0.613 41.383 40.800 -0.049 0.000 1.337 182 D HN 0.771 nan 8.370 nan 0.000 0.526 183 G N 1.470 110.245 108.800 -0.042 0.000 2.559 183 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.216 183 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.216 183 G C 1.151 176.019 174.900 -0.053 0.000 1.126 183 G CA 0.341 45.410 45.100 -0.051 0.000 0.778 183 G HN 0.387 nan 8.290 nan 0.000 0.543 184 E N 0.473 120.645 120.200 -0.047 0.000 2.268 184 E HA -0.083 4.266 4.350 -0.001 0.000 0.195 184 E C 1.658 178.221 176.600 -0.062 0.000 0.995 184 E CA 0.718 57.094 56.400 -0.039 0.000 0.836 184 E CB 0.019 29.707 29.700 -0.021 0.000 0.763 184 E HN 0.592 nan 8.360 nan 0.000 0.491 185 Q N -0.471 119.264 119.800 -0.109 0.000 2.186 185 Q HA 0.338 4.678 4.340 -0.001 0.000 0.241 185 Q C 1.357 177.277 176.000 -0.134 0.000 0.849 185 Q CA -0.031 55.691 55.803 -0.134 0.000 1.053 185 Q CB 0.911 29.517 28.738 -0.220 0.000 1.146 185 Q HN 0.109 nan 8.270 nan 0.000 0.475 186 A N 2.035 124.795 122.820 -0.100 0.000 2.084 186 A HA -0.234 4.086 4.320 -0.001 0.000 0.221 186 A C 1.815 179.362 177.584 -0.061 0.000 1.161 186 A CA 1.857 53.845 52.037 -0.082 0.000 0.653 186 A CB -0.249 18.716 19.000 -0.060 0.000 0.802 186 A HN 0.555 nan 8.150 nan 0.000 0.457 187 D N -0.104 120.266 120.400 -0.051 0.000 2.317 187 D HA 0.062 4.702 4.640 -0.001 0.000 0.211 187 D C 1.750 178.040 176.300 -0.018 0.000 0.966 187 D CA 0.976 54.957 54.000 -0.032 0.000 0.876 187 D CB -0.448 40.338 40.800 -0.024 0.000 0.927 187 D HN 0.370 nan 8.370 nan 0.000 0.519 188 A N 0.877 123.680 122.820 -0.028 0.000 1.948 188 A HA -0.015 4.305 4.320 -0.001 0.000 0.220 188 A C 1.457 179.070 177.584 0.048 0.000 1.177 188 A CA 0.842 52.882 52.037 0.004 0.000 0.636 188 A CB -0.337 18.647 19.000 -0.028 0.000 0.815 188 A HN 0.368 nan 8.150 nan 0.000 0.449 189 I N -0.462 120.127 120.570 0.032 0.000 2.497 189 I HA 0.401 4.571 4.170 -0.001 0.000 0.284 189 I C -0.408 175.712 176.117 0.006 0.000 1.060 189 I CA -0.589 60.749 61.300 0.063 0.000 1.071 189 I CB 1.722 39.787 38.000 0.107 0.000 1.216 189 I HN 0.486 nan 8.210 nan 0.000 0.442 190 R N 4.170 124.664 120.500 -0.010 0.000 2.733 190 R HA 0.483 4.823 4.340 -0.001 0.000 0.272 190 R C -1.570 174.685 176.300 -0.074 0.000 1.029 190 R CA -1.038 55.034 56.100 -0.047 0.000 0.888 190 R CB 1.758 32.032 30.300 -0.043 0.000 1.251 190 R HN 0.490 nan 8.270 nan 0.000 0.464 191 Q N 1.167 120.898 119.800 -0.115 0.000 2.274 191 Q HA 0.090 4.429 4.340 -0.001 0.000 0.256 191 Q C -0.154 175.743 176.000 -0.172 0.000 0.927 191 Q CA -0.357 55.337 55.803 -0.180 0.000 0.939 191 Q CB 1.363 29.933 28.738 -0.279 0.000 1.201 191 Q HN 0.736 nan 8.270 nan 0.000 0.426 192 D N 4.182 124.494 120.400 -0.147 0.000 2.144 192 D HA -0.108 4.532 4.640 -0.001 0.000 0.200 192 D C 0.302 176.514 176.300 -0.146 0.000 0.978 192 D CA 1.142 55.075 54.000 -0.111 0.000 0.833 192 D CB 0.199 40.965 40.800 -0.056 0.000 0.961 192 D HN 0.354 nan 8.370 nan 0.000 0.470 193 I N 1.939 122.367 120.570 -0.237 0.000 2.436 193 I HA 0.203 4.373 4.170 -0.001 0.000 0.289 193 I C -0.445 175.476 176.117 -0.327 0.000 1.010 193 I CA -1.427 59.740 61.300 -0.222 0.000 1.098 193 I CB 1.251 39.130 38.000 -0.202 0.000 1.266 193 I HN -0.003 nan 8.210 nan 0.000 0.434 194 D N 3.359 123.637 120.400 -0.202 0.000 2.382 194 D HA -0.004 4.635 4.640 -0.001 0.000 0.240 194 D C 0.812 177.053 176.300 -0.097 0.000 1.146 194 D CA -0.104 53.776 54.000 -0.199 0.000 0.897 194 D CB 0.705 41.469 40.800 -0.061 0.000 1.197 194 D HN 0.502 nan 8.370 nan 0.000 0.432 195 W N 0.900 122.228 121.300 0.046 0.000 2.342 195 W HA -0.147 4.512 4.660 -0.001 0.000 0.297 195 W C 1.778 178.362 176.519 0.108 0.000 1.213 195 W CA -0.350 57.052 57.345 0.095 0.000 1.251 195 W CB -0.183 29.317 29.460 0.067 0.000 1.136 195 W HN 0.400 nan 8.180 nan 0.000 0.526 196 I N -0.061 120.675 120.570 0.277 0.000 2.286 196 I HA -0.206 3.964 4.170 -0.001 0.000 0.245 196 I C 2.209 178.396 176.117 0.117 0.000 1.104 196 I CA 1.556 62.952 61.300 0.159 0.000 1.397 196 I CB -1.770 36.290 38.000 0.101 0.000 1.072 196 I HN -0.058 nan 8.210 nan 0.000 0.417 197 T N 1.424 116.044 114.554 0.110 0.000 2.746 197 T HA -0.209 4.141 4.350 -0.001 0.000 0.267 197 T C 1.744 176.520 174.700 0.126 0.000 1.039 197 T CA 1.377 63.527 62.100 0.083 0.000 1.142 197 T CB -0.467 68.435 68.868 0.058 0.000 0.866 197 T HN 0.232 nan 8.240 nan 0.000 0.444 198 F N 2.452 122.417 119.950 0.024 0.000 2.102 198 F HA 0.047 4.574 4.527 -0.001 0.000 0.298 198 F C 2.439 178.267 175.800 0.048 0.000 1.105 198 F CA 0.803 58.822 58.000 0.031 0.000 1.239 198 F CB -0.959 38.080 39.000 0.066 0.000 0.991 198 F HN 0.144 nan 8.300 nan 0.000 0.474 199 A N -0.125 122.649 122.820 -0.078 0.000 2.024 199 A HA -0.229 4.090 4.320 -0.001 0.000 0.220 199 A C 2.003 179.477 177.584 -0.182 0.000 1.164 199 A CA 1.828 53.740 52.037 -0.208 0.000 0.643 199 A CB -0.782 18.199 19.000 -0.032 0.000 0.806 199 A HN 0.675 nan 8.150 nan 0.000 0.451 200 Q N -1.724 118.018 119.800 -0.097 0.000 2.360 200 Q HA 0.189 4.529 4.340 -0.001 0.000 0.202 200 Q C 1.186 177.138 176.000 -0.079 0.000 0.915 200 Q CA 0.495 56.255 55.803 -0.072 0.000 0.943 200 Q CB -0.119 28.604 28.738 -0.026 0.000 1.064 200 Q HN 0.846 nan 8.270 nan 0.000 0.511 201 N N 1.712 120.339 118.700 -0.121 0.000 2.685 201 N HA 0.225 4.965 4.740 -0.001 0.000 0.245 201 N C -0.439 174.969 175.510 -0.170 0.000 1.596 201 N CA 0.008 53.007 53.050 -0.086 0.000 1.442 201 N CB 0.512 38.995 38.487 -0.006 0.000 0.812 201 N HN 0.124 nan 8.380 nan 0.000 1.010 202 R N 0.166 120.499 120.500 -0.279 0.000 2.837 202 R HA 0.759 5.098 4.340 -0.001 0.000 0.271 202 R C -3.204 172.552 176.300 -0.907 0.000 0.993 202 R CA -1.266 54.280 56.100 -0.924 0.000 0.931 202 R CB 1.537 31.283 30.300 -0.924 0.000 1.206 202 R HN 0.316 nan 8.270 nan 0.000 0.474 203 P HA 0.259 nan 4.420 nan 0.000 0.275 203 P C -1.354 175.414 177.300 -0.888 0.000 1.228 203 P CA -0.102 62.499 63.100 -0.832 0.000 0.786 203 P CB 0.350 31.416 31.700 -1.056 0.000 0.927 204 F N -0.235 119.547 119.950 -0.279 0.000 2.626 204 F HA 0.361 4.888 4.527 -0.001 0.000 0.311 204 F C -0.233 175.468 175.800 -0.164 0.000 1.088 204 F CA -1.123 56.766 58.000 -0.185 0.000 0.949 204 F CB 1.225 40.151 39.000 -0.124 0.000 1.322 204 F HN -0.015 nan 8.300 nan 0.000 0.461 205 V N 3.913 123.890 119.914 0.106 0.000 2.583 205 V HA 0.565 4.684 4.120 -0.001 0.000 0.287 205 V C -0.616 175.506 176.094 0.046 0.000 1.051 205 V CA -0.267 62.023 62.300 -0.016 0.000 1.010 205 V CB 0.659 32.386 31.823 -0.160 0.000 0.988 205 V HN 0.590 nan 8.190 nan 0.000 0.478 206 R N 5.228 125.751 120.500 0.039 0.000 2.740 206 R HA 0.667 5.006 4.340 -0.001 0.000 0.282 206 R C -1.371 175.000 176.300 0.118 0.000 0.969 206 R CA -0.799 55.346 56.100 0.076 0.000 0.918 206 R CB 1.752 32.080 30.300 0.046 0.000 1.175 206 R HN 0.663 nan 8.270 nan 0.000 0.464 207 L N 1.131 122.442 121.223 0.146 0.000 2.409 207 L HA 0.411 4.751 4.340 -0.001 0.000 0.272 207 L C -0.636 176.309 176.870 0.125 0.000 0.980 207 L CA -0.159 54.785 54.840 0.174 0.000 0.826 207 L CB 1.985 44.191 42.059 0.246 0.000 1.268 207 L HN 0.411 nan 8.230 nan 0.000 0.407 208 E N 4.194 124.463 120.200 0.116 0.000 2.127 208 E HA 0.256 4.606 4.350 -0.001 0.000 0.262 208 E C 1.153 177.831 176.600 0.131 0.000 1.144 208 E CA 0.307 56.767 56.400 0.100 0.000 1.144 208 E CB 0.897 30.640 29.700 0.071 0.000 1.297 208 E HN 0.939 nan 8.360 nan 0.000 0.469 209 G N 3.374 112.261 108.800 0.146 0.000 2.681 209 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.220 209 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.220 209 G C -0.838 174.191 174.900 0.215 0.000 1.210 209 G CA 0.702 45.913 45.100 0.185 0.000 0.783 209 G HN 0.379 nan 8.290 nan 0.000 0.609 210 P HA -0.098 nan 4.420 nan 0.000 0.216 210 P C 2.235 179.633 177.300 0.163 0.000 1.153 210 P CA 2.246 65.419 63.100 0.121 0.000 0.858 210 P CB -0.249 31.480 31.700 0.049 0.000 0.789 211 A N -0.823 122.079 122.820 0.135 0.000 1.902 211 A HA -0.171 4.149 4.320 -0.001 0.000 0.217 211 A C 2.340 180.051 177.584 0.212 0.000 1.181 211 A CA 1.989 54.102 52.037 0.127 0.000 0.623 211 A CB -1.682 17.364 19.000 0.076 0.000 0.818 211 A HN 0.044 nan 8.150 nan 0.000 0.443 212 V N -1.438 118.625 119.914 0.249 0.000 2.307 212 V HA -0.206 3.913 4.120 -0.001 0.000 0.245 212 V C 2.233 178.557 176.094 0.383 0.000 1.045 212 V CA 1.920 64.430 62.300 0.351 0.000 1.024 212 V CB -0.974 31.045 31.823 0.328 0.000 0.651 212 V HN 0.614 nan 8.190 nan 0.000 0.449 213 F N 1.295 121.356 119.950 0.186 0.000 2.043 213 F HA -0.280 4.247 4.527 -0.001 0.000 0.297 213 F C 2.739 178.605 175.800 0.110 0.000 1.121 213 F CA 2.075 60.155 58.000 0.132 0.000 1.199 213 F CB -0.137 38.917 39.000 0.090 0.000 0.968 213 F HN -0.015 nan 8.300 nan 0.000 0.478 214 R N -1.009 119.753 120.500 0.436 0.000 2.091 214 R HA -0.246 4.093 4.340 -0.001 0.000 0.238 214 R C 2.013 178.409 176.300 0.160 0.000 1.136 214 R CA 1.871 58.096 56.100 0.208 0.000 0.959 214 R CB -1.211 29.075 30.300 -0.025 0.000 0.856 214 R HN 0.536 nan 8.270 nan 0.000 0.437 215 W N 1.695 123.010 121.300 0.026 0.000 2.332 215 W HA -0.217 4.443 4.660 -0.000 0.000 0.321 215 W C 2.379 178.892 176.519 -0.010 0.000 1.219 215 W CA 1.968 59.325 57.345 0.020 0.000 1.277 215 W CB -0.646 28.841 29.460 0.046 0.000 1.161 215 W HN 0.106 nan 8.180 nan 0.000 0.476 216 A N 0.804 123.490 122.820 -0.224 0.000 1.865 216 A HA -0.087 4.233 4.320 -0.001 0.000 0.217 216 A C 2.164 179.422 177.584 -0.543 0.000 1.191 216 A CA 3.082 54.677 52.037 -0.738 0.000 0.623 216 A CB -1.697 16.794 19.000 -0.848 0.000 0.826 216 A HN 0.531 nan 8.150 nan 0.000 0.444 217 A N -1.401 121.251 122.820 -0.280 0.000 1.892 217 A HA -0.080 4.240 4.320 -0.001 0.000 0.218 217 A C 1.923 179.498 177.584 -0.016 0.000 1.188 217 A CA 1.844 53.808 52.037 -0.121 0.000 0.631 217 A CB -0.730 18.326 19.000 0.093 0.000 0.822 217 A HN 0.478 nan 8.150 nan 0.000 0.447 218 F N -0.615 119.226 119.950 -0.182 0.000 2.512 218 F HA 0.089 4.616 4.527 -0.001 0.000 0.296 218 F C 2.058 177.723 175.800 -0.225 0.000 1.110 218 F CA 1.096 59.008 58.000 -0.146 0.000 1.446 218 F CB 0.277 39.243 39.000 -0.057 0.000 1.092 218 F HN 0.085 nan 8.300 nan 0.000 0.554 219 K N -1.233 119.036 120.400 -0.218 0.000 2.370 219 K HA 0.196 4.516 4.320 -0.001 0.000 0.194 219 K C 1.756 178.067 176.600 -0.482 0.000 1.070 219 K CA 0.328 56.395 56.287 -0.367 0.000 0.998 219 K CB -0.053 32.125 32.500 -0.537 0.000 0.911 219 K HN 0.167 nan 8.250 nan 0.000 0.533 220 M N 0.480 119.761 119.600 -0.530 0.000 2.394 220 M HA 0.021 4.501 4.480 -0.001 0.000 0.264 220 M C 1.993 178.124 176.300 -0.281 0.000 1.073 220 M CA 0.977 56.006 55.300 -0.451 0.000 1.111 220 M CB -1.279 31.047 32.600 -0.456 0.000 1.401 220 M HN 0.152 nan 8.290 nan 0.000 0.448 221 G N 0.373 109.024 108.800 -0.250 0.000 2.421 221 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.216 221 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.216 221 G C 1.256 176.048 174.900 -0.180 0.000 1.171 221 G CA 1.358 46.337 45.100 -0.201 0.000 0.775 221 G HN 0.470 nan 8.290 nan 0.000 0.543 222 D N -0.502 119.787 120.400 -0.185 0.000 2.144 222 D HA -0.086 4.554 4.640 -0.001 0.000 0.199 222 D C 2.571 178.781 176.300 -0.149 0.000 0.984 222 D CA 0.865 54.777 54.000 -0.147 0.000 0.834 222 D CB 0.041 40.762 40.800 -0.132 0.000 0.955 222 D HN 0.160 nan 8.370 nan 0.000 0.465 223 V N 0.079 119.860 119.914 -0.222 0.000 2.358 223 V HA -0.075 4.045 4.120 -0.001 0.000 0.246 223 V C 2.516 178.551 176.094 -0.097 0.000 1.047 223 V CA 1.808 63.987 62.300 -0.202 0.000 1.035 223 V CB -0.949 30.639 31.823 -0.392 0.000 0.658 223 V HN 0.396 nan 8.190 nan 0.000 0.452 224 G N -0.325 108.412 108.800 -0.106 0.000 2.418 224 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.217 224 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.217 224 G C 1.771 176.626 174.900 -0.076 0.000 1.158 224 G CA 0.671 45.726 45.100 -0.075 0.000 0.771 224 G HN 0.405 nan 8.290 nan 0.000 0.545 225 R N -0.196 120.249 120.500 -0.091 0.000 2.096 225 R HA 0.036 4.376 4.340 -0.001 0.000 0.235 225 R C 2.826 179.100 176.300 -0.043 0.000 1.127 225 R CA 0.987 57.043 56.100 -0.073 0.000 0.968 225 R CB -0.210 30.043 30.300 -0.078 0.000 0.861 225 R HN 0.261 nan 8.270 nan 0.000 0.440 226 R N -0.094 120.385 120.500 -0.034 0.000 2.092 226 R HA -0.044 4.296 4.340 -0.001 0.000 0.231 226 R C 2.272 178.575 176.300 0.006 0.000 1.119 226 R CA 1.250 57.346 56.100 -0.007 0.000 0.970 226 R CB -0.246 30.059 30.300 0.009 0.000 0.864 226 R HN 0.190 nan 8.270 nan 0.000 0.440 227 A N 0.959 123.783 122.820 0.007 0.000 1.933 227 A HA -0.146 4.174 4.320 -0.001 0.000 0.218 227 A C 2.147 179.738 177.584 0.012 0.000 1.175 227 A CA 1.257 53.306 52.037 0.021 0.000 0.628 227 A CB -0.331 18.689 19.000 0.033 0.000 0.814 227 A HN 0.178 nan 8.150 nan 0.000 0.444 228 M N -1.169 118.428 119.600 -0.005 0.000 2.156 228 M HA -0.127 4.353 4.480 -0.001 0.000 0.264 228 M C 1.738 178.034 176.300 -0.006 0.000 1.067 228 M CA 1.785 57.080 55.300 -0.010 0.000 1.131 228 M CB -0.535 32.045 32.600 -0.033 0.000 1.368 228 M HN 0.355 nan 8.290 nan 0.000 0.416 229 D N 0.714 121.109 120.400 -0.009 0.000 2.097 229 D HA -0.105 4.535 4.640 -0.001 0.000 0.195 229 D C 1.956 178.259 176.300 0.005 0.000 0.989 229 D CA 1.718 55.715 54.000 -0.005 0.000 0.827 229 D CB 0.025 40.821 40.800 -0.006 0.000 0.966 229 D HN 0.305 nan 8.370 nan 0.000 0.456 230 A N 0.233 123.059 122.820 0.011 0.000 2.019 230 A HA -0.005 4.315 4.320 -0.001 0.000 0.219 230 A C 2.094 179.689 177.584 0.018 0.000 1.164 230 A CA 1.814 53.861 52.037 0.016 0.000 0.644 230 A CB -0.549 18.464 19.000 0.022 0.000 0.805 230 A HN 0.258 nan 8.150 nan 0.000 0.449 231 A N -1.722 121.108 122.820 0.018 0.000 2.251 231 A HA 0.425 4.745 4.320 -0.001 0.000 0.209 231 A C 1.705 179.300 177.584 0.018 0.000 1.187 231 A CA 1.072 53.122 52.037 0.022 0.000 0.823 231 A CB -0.912 18.104 19.000 0.026 0.000 0.846 231 A HN 1.856 nan 8.150 nan 0.000 0.486 232 G N -0.544 108.263 108.800 0.011 0.000 2.221 232 G HA2 -0.090 3.870 3.960 -0.001 0.000 0.265 232 G HA3 -0.090 3.870 3.960 -0.001 0.000 0.265 232 G C 0.243 175.145 174.900 0.003 0.000 1.041 232 G CA 0.735 45.839 45.100 0.007 0.000 0.807 232 G HN 1.796 nan 8.290 nan 0.000 0.502 233 V N -3.879 116.034 119.914 -0.001 0.000 2.864 233 V HA 0.922 5.042 4.120 -0.001 0.000 0.314 233 V C 0.264 176.348 176.094 -0.017 0.000 1.073 233 V CA -1.842 60.454 62.300 -0.007 0.000 0.956 233 V CB 1.692 33.513 31.823 -0.004 0.000 1.023 233 V HN 0.372 nan 8.190 nan 0.000 0.435 234 R N 2.448 122.935 120.500 -0.022 0.000 2.536 234 R HA 0.457 4.797 4.340 -0.001 0.000 0.279 234 R C -1.985 174.290 176.300 -0.042 0.000 1.001 234 R CA -1.716 54.365 56.100 -0.031 0.000 1.027 234 R CB 1.264 31.547 30.300 -0.028 0.000 1.096 234 R HN 0.471 nan 8.270 nan 0.000 0.502 235 P HA -0.255 nan 4.420 nan 0.000 0.216 235 P C 0.510 177.770 177.300 -0.066 0.000 1.154 235 P CA 1.515 64.569 63.100 -0.076 0.000 0.865 235 P CB 0.058 31.705 31.700 -0.088 0.000 0.789 236 D N -0.643 119.726 120.400 -0.051 0.000 2.310 236 D HA -0.194 4.446 4.640 -0.001 0.000 0.212 236 D C 1.383 177.663 176.300 -0.033 0.000 0.965 236 D CA 0.878 54.853 54.000 -0.042 0.000 0.879 236 D CB -0.567 40.212 40.800 -0.035 0.000 0.921 236 D HN 0.338 nan 8.370 nan 0.000 0.510 237 Q N -0.181 119.600 119.800 -0.031 0.000 2.425 237 Q HA 0.097 4.437 4.340 -0.001 0.000 0.204 237 Q C 0.455 176.443 176.000 -0.020 0.000 0.933 237 Q CA -0.057 55.732 55.803 -0.024 0.000 0.939 237 Q CB 0.648 29.374 28.738 -0.021 0.000 1.044 237 Q HN 0.305 nan 8.270 nan 0.000 0.513 238 I N 2.150 122.705 120.570 -0.025 0.000 2.517 238 I HA -0.070 4.100 4.170 -0.001 0.000 0.285 238 I C 0.656 176.774 176.117 0.001 0.000 1.106 238 I CA 0.519 61.812 61.300 -0.012 0.000 1.402 238 I CB 0.660 38.641 38.000 -0.032 0.000 1.399 238 I HN 0.102 nan 8.210 nan 0.000 0.535 239 D N 5.050 125.459 120.400 0.015 0.000 2.259 239 D HA 0.060 4.700 4.640 -0.001 0.000 0.216 239 D C 0.366 176.693 176.300 0.044 0.000 0.961 239 D CA 1.119 55.130 54.000 0.019 0.000 0.878 239 D CB 0.746 41.551 40.800 0.009 0.000 1.009 239 D HN 0.236 nan 8.370 nan 0.000 0.490 240 V N 1.003 120.958 119.914 0.069 0.000 2.656 240 V HA 0.341 4.461 4.120 -0.001 0.000 0.307 240 V C -0.972 175.239 176.094 0.195 0.000 1.051 240 V CA -1.005 61.358 62.300 0.104 0.000 0.893 240 V CB 2.717 34.583 31.823 0.072 0.000 0.999 240 V HN -0.012 nan 8.190 nan 0.000 0.426 241 F N 4.571 124.527 119.950 0.009 0.000 2.427 241 F HA 0.689 5.215 4.527 -0.001 0.000 0.348 241 F C -0.508 175.304 175.800 0.020 0.000 1.125 241 F CA -0.725 57.283 58.000 0.013 0.000 0.989 241 F CB 1.565 40.567 39.000 0.003 0.000 1.165 241 F HN 0.290 nan 8.300 nan 0.000 0.442 242 V N 7.676 127.510 119.914 -0.133 0.000 2.266 242 V HA 0.281 4.401 4.120 -0.001 0.000 0.266 242 V C -2.247 173.631 176.094 -0.358 0.000 1.036 242 V CA -1.460 60.677 62.300 -0.271 0.000 0.828 242 V CB 0.225 32.010 31.823 -0.065 0.000 1.081 242 V HN 0.562 nan 8.190 nan 0.000 0.449 243 P HA 0.186 nan 4.420 nan 0.000 0.276 243 P C -0.304 176.901 177.300 -0.159 0.000 1.252 243 P CA -0.348 62.546 63.100 -0.343 0.000 0.802 243 P CB 0.889 32.314 31.700 -0.460 0.000 1.035 244 H N 1.647 120.592 119.070 -0.208 0.000 3.001 244 H HA -0.032 4.524 4.556 -0.001 0.000 0.334 244 H C 0.417 175.577 175.328 -0.281 0.000 1.034 244 H CA 0.793 56.628 56.048 -0.356 0.000 1.420 244 H CB 0.227 29.521 29.762 -0.780 0.000 1.405 244 H HN 0.146 nan 8.280 nan 0.000 0.593 245 Q N 4.785 124.154 119.800 -0.717 0.000 3.184 245 Q HA 0.175 4.515 4.340 -0.001 0.000 0.288 245 Q C 0.734 176.368 176.000 -0.610 0.000 1.412 245 Q CA 0.466 55.965 55.803 -0.505 0.000 0.991 245 Q CB 0.254 28.806 28.738 -0.309 0.000 1.688 245 Q HN 0.762 nan 8.270 nan 0.000 0.554 246 A N 1.429 123.933 122.820 -0.527 0.000 1.911 246 A HA 0.022 4.342 4.320 -0.001 0.000 0.212 246 A C 0.891 178.432 177.584 -0.072 0.000 1.189 246 A CA 0.675 52.579 52.037 -0.221 0.000 0.639 246 A CB 0.455 19.544 19.000 0.148 0.000 0.839 246 A HN 0.493 nan 8.150 nan 0.000 0.449 247 N N -1.368 117.306 118.700 -0.045 0.000 2.666 247 N HA 0.025 4.765 4.740 -0.001 0.000 0.260 247 N C 0.472 175.947 175.510 -0.059 0.000 1.077 247 N CA 0.601 53.631 53.050 -0.033 0.000 1.026 247 N CB 1.307 39.800 38.487 0.009 0.000 1.653 247 N HN 0.090 nan 8.380 nan 0.000 0.533 248 S N 3.389 119.051 115.700 -0.064 0.000 2.399 248 S HA -0.115 4.355 4.470 -0.001 0.000 0.231 248 S C 1.492 176.059 174.600 -0.055 0.000 1.022 248 S CA 0.793 58.952 58.200 -0.069 0.000 0.983 248 S CB -0.091 63.056 63.200 -0.087 0.000 0.803 248 S HN 0.673 nan 8.310 nan 0.000 0.480 249 R N 0.593 121.077 120.500 -0.026 0.000 2.115 249 R HA 0.177 4.517 4.340 -0.001 0.000 0.230 249 R C 2.290 178.569 176.300 -0.035 0.000 1.111 249 R CA 1.465 57.589 56.100 0.040 0.000 0.976 249 R CB -0.548 29.871 30.300 0.199 0.000 0.870 249 R HN 0.482 nan 8.270 nan 0.000 0.445 250 I N 1.319 121.729 120.570 -0.267 0.000 2.252 250 I HA -0.259 3.911 4.170 -0.001 0.000 0.245 250 I C 1.609 177.612 176.117 -0.189 0.000 1.102 250 I CA 1.091 62.102 61.300 -0.482 0.000 1.385 250 I CB -0.301 37.346 38.000 -0.588 0.000 1.064 250 I HN 0.144 nan 8.210 nan 0.000 0.414 251 N N 0.781 119.431 118.700 -0.084 0.000 2.270 251 N HA -0.146 4.594 4.740 -0.001 0.000 0.181 251 N C 1.682 177.224 175.510 0.053 0.000 1.016 251 N CA 1.088 54.141 53.050 0.004 0.000 0.870 251 N CB -0.208 38.257 38.487 -0.036 0.000 0.979 251 N HN 0.459 nan 8.380 nan 0.000 0.431 252 E N 0.680 120.887 120.200 0.012 0.000 2.106 252 E HA -0.043 4.307 4.350 -0.001 0.000 0.192 252 E C 1.974 178.586 176.600 0.021 0.000 0.984 252 E CA 0.515 56.931 56.400 0.026 0.000 0.806 252 E CB -0.059 29.644 29.700 0.005 0.000 0.750 252 E HN 0.276 nan 8.360 nan 0.000 0.458 253 L N 0.642 121.865 121.223 0.001 0.000 2.046 253 L HA -0.191 4.149 4.340 -0.001 0.000 0.208 253 L C 2.431 179.279 176.870 -0.038 0.000 1.077 253 L CA 0.888 55.718 54.840 -0.017 0.000 0.747 253 L CB -0.345 41.708 42.059 -0.010 0.000 0.896 253 L HN 0.185 nan 8.230 nan 0.000 0.432 254 L N -1.040 120.173 121.223 -0.017 0.000 2.083 254 L HA -0.200 4.139 4.340 -0.001 0.000 0.209 254 L C 2.560 179.418 176.870 -0.020 0.000 1.083 254 L CA 0.804 55.640 54.840 -0.007 0.000 0.752 254 L CB -0.556 41.570 42.059 0.112 0.000 0.899 254 L HN 0.078 nan 8.230 nan 0.000 0.433 255 V N 0.584 120.551 119.914 0.088 0.000 2.287 255 V HA -0.357 3.762 4.120 -0.001 0.000 0.248 255 V C 3.113 179.157 176.094 -0.083 0.000 1.053 255 V CA 2.582 64.887 62.300 0.008 0.000 1.027 255 V CB -1.018 30.877 31.823 0.121 0.000 0.646 255 V HN 0.579 nan 8.190 nan 0.000 0.447 256 K N 0.202 120.570 120.400 -0.054 0.000 2.025 256 K HA -0.187 4.133 4.320 -0.001 0.000 0.207 256 K C 1.959 178.498 176.600 -0.100 0.000 1.049 256 K CA 1.685 57.931 56.287 -0.068 0.000 0.933 256 K CB -1.242 31.227 32.500 -0.051 0.000 0.714 256 K HN 0.589 nan 8.250 nan 0.000 0.438 257 N N 0.403 119.034 118.700 -0.115 0.000 2.364 257 N HA -0.070 4.670 4.740 -0.001 0.000 0.183 257 N C 1.508 176.923 175.510 -0.157 0.000 1.022 257 N CA 1.102 54.068 53.050 -0.141 0.000 0.883 257 N CB -0.048 38.341 38.487 -0.162 0.000 0.965 257 N HN 0.469 nan 8.380 nan 0.000 0.438 258 L N 0.522 121.631 121.223 -0.190 0.000 2.558 258 L HA 0.087 4.427 4.340 -0.001 0.000 0.225 258 L C 0.407 177.165 176.870 -0.185 0.000 1.128 258 L CA 0.227 54.930 54.840 -0.228 0.000 0.868 258 L CB -0.049 41.781 42.059 -0.382 0.000 1.006 258 L HN 0.149 nan 8.230 nan 0.000 0.454 259 Q N 0.051 119.763 119.800 -0.147 0.000 2.487 259 Q HA -0.198 4.141 4.340 -0.001 0.000 0.279 259 Q C -0.268 175.664 176.000 -0.113 0.000 1.228 259 Q CA 0.281 56.016 55.803 -0.112 0.000 0.873 259 Q CB -1.976 26.704 28.738 -0.096 0.000 1.260 259 Q HN 0.455 nan 8.270 nan 0.000 0.471 260 L N 1.181 122.321 121.223 -0.138 0.000 2.452 260 L HA 0.215 4.555 4.340 -0.001 0.000 0.267 260 L C 1.318 178.146 176.870 -0.071 0.000 1.188 260 L CA -0.194 54.574 54.840 -0.120 0.000 0.821 260 L CB 0.219 42.189 42.059 -0.149 0.000 1.102 260 L HN 0.264 nan 8.230 nan 0.000 0.470 261 R N 1.880 122.349 120.500 -0.052 0.000 2.694 261 R HA 0.145 4.484 4.340 -0.001 0.000 0.268 261 R C -2.116 174.170 176.300 -0.024 0.000 1.061 261 R CA -1.310 54.769 56.100 -0.035 0.000 1.133 261 R CB -0.485 29.799 30.300 -0.027 0.000 1.020 261 R HN 0.295 nan 8.270 nan 0.000 0.475 262 P HA -0.099 nan 4.420 nan 0.000 0.303 262 P C -0.837 176.461 177.300 -0.003 0.000 1.438 262 P CA 1.708 64.801 63.100 -0.011 0.000 0.737 262 P CB -0.393 31.299 31.700 -0.012 0.000 1.402 263 A N -3.204 119.624 122.820 0.013 0.000 2.435 263 A HA -0.104 4.216 4.320 -0.001 0.000 0.686 263 A C -0.157 177.456 177.584 0.049 0.000 0.138 263 A CA -0.647 51.407 52.037 0.029 0.000 0.024 263 A CB -1.328 17.687 19.000 0.026 0.000 3.974 263 A HN -0.040 nan 8.150 nan 0.000 0.548 264 V N 3.284 123.231 119.914 0.055 0.000 2.488 264 V HA 0.470 4.589 4.120 -0.001 0.000 0.277 264 V C 0.586 176.731 176.094 0.085 0.000 1.046 264 V CA -0.079 62.253 62.300 0.054 0.000 0.986 264 V CB 1.359 33.204 31.823 0.038 0.000 0.989 264 V HN 1.128 nan 8.190 nan 0.000 0.475 265 V N 4.395 124.351 119.914 0.070 0.000 2.495 265 V HA 0.646 4.765 4.120 -0.001 0.000 0.298 265 V C 0.525 176.610 176.094 -0.015 0.000 1.031 265 V CA -0.837 61.501 62.300 0.063 0.000 0.871 265 V CB 1.694 33.579 31.823 0.102 0.000 0.988 265 V HN 0.993 nan 8.190 nan 0.000 0.432 266 A N 3.330 126.101 122.820 -0.082 0.000 2.511 266 A HA 0.374 4.694 4.320 -0.001 0.000 0.242 266 A C 0.562 178.091 177.584 -0.091 0.000 1.069 266 A CA 0.289 52.271 52.037 -0.092 0.000 0.763 266 A CB -0.283 18.637 19.000 -0.134 0.000 1.001 266 A HN 0.967 nan 8.150 nan 0.000 0.498 267 N N 0.581 119.247 118.700 -0.056 0.000 2.475 267 N HA 0.045 4.785 4.740 -0.001 0.000 0.272 267 N C 0.362 175.854 175.510 -0.030 0.000 1.482 267 N CA 0.111 53.135 53.050 -0.043 0.000 0.863 267 N CB 0.443 38.923 38.487 -0.012 0.000 1.400 267 N HN 0.625 nan 8.380 nan 0.000 0.489 268 D N 0.208 120.582 120.400 -0.043 0.000 2.311 268 D HA -0.111 4.529 4.640 -0.001 0.000 0.212 268 D C 1.649 177.933 176.300 -0.027 0.000 0.972 268 D CA 0.664 54.650 54.000 -0.024 0.000 0.887 268 D CB 0.002 40.776 40.800 -0.043 0.000 0.915 268 D HN 0.578 nan 8.370 nan 0.000 0.497 269 I N 0.174 120.708 120.570 -0.060 0.000 2.335 269 I HA -0.261 3.909 4.170 -0.001 0.000 0.251 269 I C 2.074 178.156 176.117 -0.060 0.000 1.129 269 I CA 1.268 62.529 61.300 -0.066 0.000 1.402 269 I CB -0.098 37.846 38.000 -0.093 0.000 1.069 269 I HN 0.087 nan 8.210 nan 0.000 0.424 270 E N -0.149 120.006 120.200 -0.075 0.000 2.171 270 E HA -0.270 4.079 4.350 -0.001 0.000 0.197 270 E C 1.118 177.451 176.600 -0.445 0.000 0.997 270 E CA 1.393 57.667 56.400 -0.210 0.000 0.810 270 E CB 0.058 29.635 29.700 -0.205 0.000 0.738 270 E HN 0.623 nan 8.360 nan 0.000 0.467 271 H N -2.189 116.877 119.070 -0.007 0.000 2.916 271 H HA 0.218 4.774 4.556 -0.001 0.000 0.262 271 H C 0.384 175.705 175.328 -0.012 0.000 1.178 271 H CA 0.296 56.334 56.048 -0.017 0.000 1.090 271 H CB 1.319 31.062 29.762 -0.031 0.000 1.657 271 H HN 0.079 nan 8.280 nan 0.000 0.601 272 T N -1.153 113.436 114.554 0.059 0.000 2.954 272 T HA 0.290 4.640 4.350 -0.001 0.000 0.252 272 T C 1.129 175.860 174.700 0.052 0.000 0.983 272 T CA 0.489 62.618 62.100 0.049 0.000 0.941 272 T CB 1.431 70.312 68.868 0.021 0.000 1.141 272 T HN 0.613 nan 8.240 nan 0.000 0.500 273 G N 2.583 111.397 108.800 0.023 0.000 2.645 273 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.246 273 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.246 273 G C -0.414 174.483 174.900 -0.004 0.000 1.322 273 G CA -0.288 44.829 45.100 0.029 0.000 0.898 273 G HN 0.487 nan 8.290 nan 0.000 0.573 274 N N 1.043 119.744 118.700 0.003 0.000 2.500 274 N HA 0.423 5.163 4.740 -0.001 0.000 0.236 274 N C 1.216 176.848 175.510 0.202 0.000 1.022 274 N CA 0.534 53.590 53.050 0.010 0.000 0.935 274 N CB 0.551 39.002 38.487 -0.059 0.000 1.147 274 N HN 0.981 nan 8.380 nan 0.000 0.512 275 T N 0.299 114.947 114.554 0.157 0.000 3.251 275 T HA 0.141 4.490 4.350 -0.001 0.000 0.259 275 T C 1.041 175.870 174.700 0.214 0.000 0.998 275 T CA 0.034 62.243 62.100 0.183 0.000 0.905 275 T CB -0.266 68.666 68.868 0.107 0.000 1.067 275 T HN 0.413 nan 8.240 nan 0.000 0.569 276 S N 2.009 117.919 115.700 0.349 0.000 4.137 276 S HA -0.416 4.053 4.470 -0.001 0.000 0.541 276 S C 2.042 176.746 174.600 0.173 0.000 1.855 276 S CA 2.198 60.581 58.200 0.304 0.000 4.197 276 S CB -1.664 61.634 63.200 0.163 0.000 0.627 276 S HN 1.468 nan 8.310 nan 0.000 0.490 277 A N 0.876 123.752 122.820 0.095 0.000 2.076 277 A HA 0.255 4.574 4.320 -0.001 0.000 0.220 277 A C 2.340 179.973 177.584 0.081 0.000 1.160 277 A CA 2.529 54.624 52.037 0.096 0.000 0.653 277 A CB -1.111 17.945 19.000 0.094 0.000 0.801 277 A HN 1.624 nan 8.150 nan 0.000 0.455 278 A N -1.405 121.447 122.820 0.053 0.000 2.238 278 A HA 0.262 4.582 4.320 -0.001 0.000 0.210 278 A C 2.093 179.637 177.584 -0.068 0.000 1.179 278 A CA 1.152 53.178 52.037 -0.017 0.000 0.827 278 A CB -0.542 18.470 19.000 0.021 0.000 0.856 278 A HN 0.458 nan 8.150 nan 0.000 0.488 279 S N 0.354 116.060 115.700 0.011 0.000 2.359 279 S HA -0.189 4.280 4.470 -0.001 0.000 0.223 279 S C 1.878 176.418 174.600 -0.101 0.000 1.039 279 S CA 1.855 60.052 58.200 -0.005 0.000 1.042 279 S CB -0.416 62.861 63.200 0.129 0.000 0.915 279 S HN 0.546 nan 8.310 nan 0.000 0.439 280 I N 2.618 123.105 120.570 -0.138 0.000 2.202 280 I HA -0.097 4.073 4.170 -0.001 0.000 0.242 280 I C -0.695 175.207 176.117 -0.358 0.000 1.091 280 I CA 1.196 62.370 61.300 -0.209 0.000 1.368 280 I CB -1.185 36.752 38.000 -0.105 0.000 1.058 280 I HN 0.369 nan 8.210 nan 0.000 0.410 281 P HA -0.132 nan 4.420 nan 0.000 0.221 281 P C 1.966 179.124 177.300 -0.237 0.000 1.150 281 P CA 1.412 64.192 63.100 -0.533 0.000 0.800 281 P CB 0.031 31.274 31.700 -0.761 0.000 0.787 282 L N -0.559 120.548 121.223 -0.193 0.000 2.093 282 L HA -0.076 4.263 4.340 -0.001 0.000 0.208 282 L C 2.706 179.524 176.870 -0.086 0.000 1.085 282 L CA 1.396 56.175 54.840 -0.103 0.000 0.755 282 L CB -0.894 41.122 42.059 -0.072 0.000 0.904 282 L HN -0.047 nan 8.230 nan 0.000 0.435 283 A N -0.514 122.243 122.820 -0.106 0.000 1.968 283 A HA -0.159 4.160 4.320 -0.001 0.000 0.217 283 A C 2.277 179.820 177.584 -0.067 0.000 1.169 283 A CA 1.144 53.129 52.037 -0.086 0.000 0.638 283 A CB -0.303 18.632 19.000 -0.109 0.000 0.812 283 A HN 0.300 nan 8.150 nan 0.000 0.446 284 M N -0.543 119.013 119.600 -0.074 0.000 2.132 284 M HA -0.126 4.353 4.480 -0.001 0.000 0.263 284 M C 2.576 178.863 176.300 -0.023 0.000 1.065 284 M CA 1.432 56.710 55.300 -0.036 0.000 1.122 284 M CB -0.474 32.112 32.600 -0.024 0.000 1.365 284 M HN 0.472 nan 8.290 nan 0.000 0.411 285 A N 0.004 122.804 122.820 -0.032 0.000 1.902 285 A HA -0.194 4.126 4.320 -0.001 0.000 0.217 285 A C 2.124 179.699 177.584 -0.015 0.000 1.181 285 A CA 1.714 53.741 52.037 -0.017 0.000 0.623 285 A CB -0.715 18.274 19.000 -0.020 0.000 0.818 285 A HN 0.467 nan 8.150 nan 0.000 0.443 286 E N 0.280 120.466 120.200 -0.023 0.000 2.051 286 E HA -0.167 4.183 4.350 -0.001 0.000 0.192 286 E C 2.016 178.610 176.600 -0.011 0.000 0.991 286 E CA 1.266 57.655 56.400 -0.018 0.000 0.799 286 E CB -0.300 29.388 29.700 -0.020 0.000 0.748 286 E HN 0.648 nan 8.360 nan 0.000 0.449 287 L N 0.340 121.556 121.223 -0.012 0.000 2.083 287 L HA -0.184 4.156 4.340 -0.001 0.000 0.209 287 L C 2.740 179.611 176.870 0.001 0.000 1.083 287 L CA 0.770 55.607 54.840 -0.004 0.000 0.752 287 L CB -0.349 41.708 42.059 -0.003 0.000 0.899 287 L HN 0.155 nan 8.230 nan 0.000 0.433 288 L N -1.093 120.131 121.223 0.002 0.000 2.072 288 L HA -0.160 4.180 4.340 -0.001 0.000 0.205 288 L C 2.609 179.482 176.870 0.004 0.000 1.079 288 L CA 1.242 56.086 54.840 0.007 0.000 0.752 288 L CB -0.777 41.289 42.059 0.012 0.000 0.906 288 L HN 0.218 nan 8.230 nan 0.000 0.436 289 T N -1.065 113.489 114.554 0.000 0.000 2.684 289 T HA -0.196 4.154 4.350 -0.001 0.000 0.267 289 T C 1.813 176.511 174.700 -0.003 0.000 1.036 289 T CA 2.043 64.142 62.100 -0.002 0.000 1.148 289 T CB -0.403 68.461 68.868 -0.006 0.000 0.863 289 T HN 0.540 nan 8.240 nan 0.000 0.436 290 T N -1.115 113.437 114.554 -0.003 0.000 3.118 290 T HA 0.332 4.682 4.350 -0.001 0.000 0.260 290 T C 1.819 176.519 174.700 -0.000 0.000 1.139 290 T CA 0.882 62.980 62.100 -0.003 0.000 1.085 290 T CB -0.317 68.550 68.868 -0.002 0.000 0.934 290 T HN 0.564 nan 8.240 nan 0.000 0.518 291 G N 0.726 109.527 108.800 0.002 0.000 2.184 291 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.264 291 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.264 291 G C 1.189 176.091 174.900 0.004 0.000 0.975 291 G CA 0.295 45.396 45.100 0.003 0.000 0.642 291 G HN 1.074 nan 8.290 nan 0.000 0.536 292 A N -0.339 122.484 122.820 0.005 0.000 1.933 292 A HA 0.542 4.862 4.320 -0.001 0.000 0.218 292 A C 1.697 179.287 177.584 0.009 0.000 1.175 292 A CA 2.294 54.335 52.037 0.007 0.000 0.628 292 A CB -0.228 18.776 19.000 0.008 0.000 0.814 292 A HN 2.165 nan 8.150 nan 0.000 0.444 293 A N -1.679 121.146 122.820 0.010 0.000 2.340 293 A HA 0.692 5.012 4.320 -0.001 0.000 0.331 293 A C -0.076 177.513 177.584 0.010 0.000 1.140 293 A CA 0.159 52.203 52.037 0.012 0.000 0.801 293 A CB 0.967 19.977 19.000 0.017 0.000 1.234 293 A HN 0.818 nan 8.150 nan 0.000 0.469 294 K N 2.115 122.519 120.400 0.007 0.000 2.267 294 K HA 0.825 5.144 4.320 -0.001 0.000 0.246 294 K C -3.226 173.377 176.600 0.005 0.000 0.954 294 K CA -2.096 54.194 56.287 0.004 0.000 0.824 294 K CB 0.596 33.095 32.500 -0.002 0.000 1.167 294 K HN 0.576 nan 8.250 nan 0.000 0.431 295 P HA 0.181 nan 4.420 nan 0.000 0.266 295 P C 0.995 178.287 177.300 -0.013 0.000 1.195 295 P CA 2.012 65.123 63.100 0.017 0.000 0.768 295 P CB 0.906 32.623 31.700 0.029 0.000 0.838 296 G N 1.587 110.371 108.800 -0.028 0.000 2.217 296 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.246 296 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.246 296 G C 0.037 174.873 174.900 -0.107 0.000 0.990 296 G CA -0.224 44.800 45.100 -0.127 0.000 0.627 296 G HN 0.510 nan 8.290 nan 0.000 0.522 297 D N 0.267 120.640 120.400 -0.044 0.000 2.443 297 D HA 0.379 5.018 4.640 -0.001 0.000 0.239 297 D C 0.551 176.843 176.300 -0.013 0.000 1.136 297 D CA -0.173 53.812 54.000 -0.025 0.000 0.879 297 D CB 0.982 41.782 40.800 0.000 0.000 1.195 297 D HN 0.233 nan 8.370 nan 0.000 0.443 298 L N 2.257 123.473 121.223 -0.012 0.000 2.315 298 L HA 0.440 4.779 4.340 -0.001 0.000 0.283 298 L C -0.356 176.536 176.870 0.036 0.000 1.089 298 L CA -0.091 54.753 54.840 0.006 0.000 0.833 298 L CB 0.106 42.162 42.059 -0.006 0.000 1.170 298 L HN 0.397 nan 8.230 nan 0.000 0.442 299 A N 5.073 127.929 122.820 0.060 0.000 2.356 299 A HA 0.744 5.064 4.320 -0.001 0.000 0.323 299 A C -1.468 176.185 177.584 0.116 0.000 1.119 299 A CA -0.653 51.440 52.037 0.094 0.000 0.790 299 A CB 1.384 20.443 19.000 0.098 0.000 1.273 299 A HN 0.645 nan 8.150 nan 0.000 0.452 300 L N 2.347 123.675 121.223 0.175 0.000 2.298 300 L HA 0.645 4.985 4.340 -0.001 0.000 0.284 300 L C -1.241 175.806 176.870 0.293 0.000 1.013 300 L CA -0.200 54.761 54.840 0.202 0.000 0.824 300 L CB 0.789 42.940 42.059 0.153 0.000 1.221 300 L HN 0.575 nan 8.230 nan 0.000 0.418 301 L N 6.503 127.853 121.223 0.212 0.000 2.307 301 L HA 0.589 4.928 4.340 -0.001 0.000 0.284 301 L C -0.607 176.387 176.870 0.208 0.000 1.023 301 L CA -0.527 54.429 54.840 0.195 0.000 0.810 301 L CB 1.538 43.709 42.059 0.187 0.000 1.231 301 L HN 0.539 nan 8.230 nan 0.000 0.423 302 I N 2.403 123.103 120.570 0.216 0.000 2.503 302 I HA 0.348 4.518 4.170 -0.001 0.000 0.282 302 I C 0.261 176.525 176.117 0.244 0.000 1.059 302 I CA -0.307 61.139 61.300 0.242 0.000 1.081 302 I CB 1.945 40.132 38.000 0.311 0.000 1.210 302 I HN 0.675 nan 8.210 nan 0.000 0.450 303 G N 5.768 114.689 108.800 0.202 0.000 2.348 303 G HA2 0.610 4.570 3.960 -0.001 0.000 0.312 303 G HA3 0.610 4.570 3.960 -0.001 0.000 0.312 303 G C -1.317 173.723 174.900 0.234 0.000 1.126 303 G CA -0.199 44.974 45.100 0.121 0.000 0.865 303 G HN 0.599 nan 8.290 nan 0.000 0.474 304 Y N 0.026 120.397 120.300 0.118 0.000 2.513 304 Y HA 0.821 5.370 4.550 -0.001 0.000 0.340 304 Y C 0.242 176.277 175.900 0.225 0.000 1.055 304 Y CA -0.869 57.386 58.100 0.258 0.000 1.020 304 Y CB 1.458 40.011 38.460 0.154 0.000 1.301 304 Y HN 1.178 nan 8.280 nan 0.000 0.453 305 G N 0.601 109.730 108.800 0.548 0.000 2.455 305 G HA2 0.522 4.481 3.960 -0.001 0.000 0.223 305 G HA3 0.522 4.481 3.960 -0.001 0.000 0.223 305 G C -0.891 174.121 174.900 0.187 0.000 1.226 305 G CA -0.372 44.916 45.100 0.313 0.000 0.948 305 G HN 1.398 nan 8.290 nan 0.000 0.478 306 A N -0.655 122.230 122.820 0.109 0.000 2.632 306 A HA 0.468 4.787 4.320 -0.001 0.000 0.229 306 A C 2.102 179.692 177.584 0.010 0.000 1.047 306 A CA 2.832 54.896 52.037 0.045 0.000 0.754 306 A CB -0.669 18.348 19.000 0.028 0.000 0.969 306 A HN 2.914 nan 8.150 nan 0.000 0.509 307 G N 0.216 108.996 108.800 -0.033 0.000 2.328 307 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.256 307 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.256 307 G C 0.516 175.354 174.900 -0.103 0.000 1.014 307 G CA 0.124 45.194 45.100 -0.050 0.000 0.620 307 G HN 2.047 nan 8.290 nan 0.000 0.530 308 L N -0.295 120.841 121.223 -0.146 0.000 3.088 308 L HA -0.116 4.224 4.340 -0.001 0.000 0.711 308 L C -0.163 176.661 176.870 -0.077 0.000 1.162 308 L CA 1.125 55.730 54.840 -0.391 0.000 1.304 308 L CB -1.901 39.800 42.059 -0.597 0.000 1.913 308 L HN 0.694 nan 8.230 nan 0.000 0.917 309 S N 1.956 117.760 115.700 0.174 0.000 2.549 309 S HA 0.893 5.363 4.470 -0.001 0.000 0.280 309 S C -0.910 174.001 174.600 0.518 0.000 1.109 309 S CA -0.648 57.722 58.200 0.284 0.000 0.905 309 S CB 2.757 66.091 63.200 0.225 0.000 1.081 309 S HN 0.438 nan 8.310 nan 0.000 0.477 310 Y N -0.966 119.568 120.300 0.389 0.000 2.534 310 Y HA 0.901 5.451 4.550 -0.001 0.000 0.345 310 Y C -0.986 174.921 175.900 0.012 0.000 1.031 310 Y CA -1.497 56.759 58.100 0.260 0.000 1.022 310 Y CB 1.009 39.623 38.460 0.257 0.000 1.292 310 Y HN 0.816 nan 8.280 nan 0.000 0.459 311 A N 1.863 124.745 122.820 0.104 0.000 2.465 311 A HA 0.942 5.261 4.320 -0.001 0.000 0.292 311 A C -1.541 176.052 177.584 0.015 0.000 1.041 311 A CA -0.104 51.814 52.037 -0.198 0.000 0.718 311 A CB 0.872 19.468 19.000 -0.673 0.000 1.266 311 A HN 1.840 nan 8.150 nan 0.000 0.403 312 A N 2.233 125.078 122.820 0.041 0.000 2.515 312 A HA 0.968 5.287 4.320 -0.001 0.000 0.296 312 A C -0.982 176.629 177.584 0.045 0.000 1.094 312 A CA -0.508 51.576 52.037 0.078 0.000 0.718 312 A CB 1.692 20.761 19.000 0.114 0.000 1.307 312 A HN 1.630 nan 8.150 nan 0.000 0.408 313 Q N 0.288 120.126 119.800 0.064 0.000 2.594 313 Q HA 0.520 4.859 4.340 -0.001 0.000 0.278 313 Q C -2.035 174.009 176.000 0.074 0.000 0.961 313 Q CA -0.715 55.120 55.803 0.052 0.000 0.844 313 Q CB 1.129 29.884 28.738 0.028 0.000 1.475 313 Q HN 0.583 nan 8.270 nan 0.000 0.389 314 V N 1.524 121.476 119.914 0.063 0.000 2.481 314 V HA 0.677 4.797 4.120 -0.001 0.000 0.286 314 V C 0.406 176.545 176.094 0.076 0.000 1.042 314 V CA -0.279 62.062 62.300 0.068 0.000 0.928 314 V CB 1.175 33.027 31.823 0.049 0.000 0.986 314 V HN 0.674 nan 8.190 nan 0.000 0.462 315 V N 3.379 123.346 119.914 0.089 0.000 3.182 315 V HA 0.761 4.881 4.120 -0.001 0.000 0.308 315 V C -0.201 175.954 176.094 0.102 0.000 1.240 315 V CA -0.922 61.440 62.300 0.103 0.000 1.063 315 V CB 2.403 34.295 31.823 0.114 0.000 1.076 315 V HN 0.651 nan 8.190 nan 0.000 0.446 316 R N -0.011 120.570 120.500 0.135 0.000 1.961 316 R HA 0.569 4.909 4.340 -0.001 0.000 0.114 316 R C -0.001 176.368 176.300 0.116 0.000 1.571 316 R CA -0.400 55.763 56.100 0.105 0.000 1.654 316 R CB -0.540 29.856 30.300 0.160 0.000 1.262 316 R HN 0.930 nan 8.270 nan 0.000 0.547 317 K N 0.000 120.439 120.400 0.064 0.000 2.780 317 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 317 K CA 0.000 56.317 56.287 0.050 0.000 0.838 317 K CB 0.000 32.523 32.500 0.038 0.000 1.064 317 K HN 0.000 nan 8.250 nan 0.000 0.543