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 1ks2_1_A DATA FIRST_RESID 2 DATA SEQUENCE TQDELKKAVG WAALQYVQPG TIVGVGTGST AAHFIDALGT XKGQIEGAVS DATA SEQUENCE SSDASTEKLK SLGIHVFDLN EVDSLGIYVD GADEINGHXQ XIKGGGAALT DATA SEQUENCE REKIIASVAE KFICIADASK QVDILGKFPL PVEVIPXARS AVARQLVKLG DATA SEQUENCE GRPEYRQGVV TDNGNVILDV HGXEILDPIA XENAINAIPG VVTVGLFANR DATA SEQUENCE GADVALIGTP DGVKTIVK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.712 174.700 0.021 0.000 1.109 2 T CA 0.000 62.109 62.100 0.015 0.000 1.349 2 T CB 0.000 68.876 68.868 0.013 0.000 0.612 3 Q N 0.344 120.155 119.800 0.018 0.000 2.180 3 Q HA 0.515 4.854 4.340 -0.001 0.000 0.241 3 Q C 0.292 176.312 176.000 0.033 0.000 0.970 3 Q CA -0.475 55.342 55.803 0.023 0.000 0.919 3 Q CB 1.116 29.861 28.738 0.012 0.000 1.222 3 Q HN 0.662 nan 8.270 nan 0.000 0.482 4 D N 0.025 120.455 120.400 0.050 0.000 2.178 4 D HA -0.181 4.458 4.640 -0.001 0.000 0.201 4 D C 1.415 177.716 176.300 0.001 0.000 0.980 4 D CA 1.260 55.314 54.000 0.090 0.000 0.842 4 D CB 0.365 41.241 40.800 0.127 0.000 0.948 4 D HN 0.521 nan 8.370 nan 0.000 0.472 5 E N -0.109 120.078 120.200 -0.021 0.000 2.106 5 E HA -0.098 4.252 4.350 -0.001 0.000 0.192 5 E C 2.356 178.913 176.600 -0.073 0.000 0.984 5 E CA 0.407 56.767 56.400 -0.066 0.000 0.806 5 E CB -0.184 29.490 29.700 -0.042 0.000 0.750 5 E HN 0.445 nan 8.360 nan 0.000 0.458 6 L N 0.546 121.748 121.223 -0.035 0.000 2.056 6 L HA -0.145 4.195 4.340 -0.001 0.000 0.207 6 L C 2.438 179.298 176.870 -0.018 0.000 1.078 6 L CA 1.105 55.932 54.840 -0.020 0.000 0.749 6 L CB -0.320 41.737 42.059 -0.003 0.000 0.901 6 L HN 0.047 nan 8.230 nan 0.000 0.433 7 K N 0.281 120.675 120.400 -0.010 0.000 2.057 7 K HA -0.229 4.091 4.320 -0.001 0.000 0.207 7 K C 2.154 178.720 176.600 -0.056 0.000 1.049 7 K CA 1.298 57.606 56.287 0.034 0.000 0.931 7 K CB -0.102 32.485 32.500 0.146 0.000 0.714 7 K HN 0.174 nan 8.250 nan 0.000 0.440 8 K N 1.001 121.179 120.400 -0.370 0.000 2.026 8 K HA -0.152 4.168 4.320 -0.001 0.000 0.208 8 K C 2.149 178.763 176.600 0.024 0.000 1.048 8 K CA 1.318 57.290 56.287 -0.525 0.000 0.929 8 K CB -0.124 32.029 32.500 -0.579 0.000 0.713 8 K HN 0.120 nan 8.250 nan 0.000 0.439 9 A N 0.657 123.467 122.820 -0.017 0.000 1.908 9 A HA -0.128 4.192 4.320 -0.001 0.000 0.218 9 A C 2.250 179.909 177.584 0.125 0.000 1.181 9 A CA 1.776 53.842 52.037 0.049 0.000 0.627 9 A CB -0.692 18.309 19.000 0.001 0.000 0.818 9 A HN 0.190 nan 8.150 nan 0.000 0.445 10 V N -0.132 119.836 119.914 0.090 0.000 2.295 10 V HA -0.173 3.947 4.120 -0.001 0.000 0.246 10 V C 2.851 179.025 176.094 0.134 0.000 1.049 10 V CA 1.986 64.341 62.300 0.091 0.000 1.024 10 V CB -1.514 30.339 31.823 0.051 0.000 0.648 10 V HN 0.615 nan 8.190 nan 0.000 0.447 11 G N -1.328 107.578 108.800 0.177 0.000 2.446 11 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.217 11 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.217 11 G C 1.300 176.349 174.900 0.249 0.000 1.168 11 G CA 0.845 46.077 45.100 0.220 0.000 0.771 11 G HN 0.578 nan 8.290 nan 0.000 0.551 12 W N 0.895 122.283 121.300 0.146 0.000 2.467 12 W HA 0.295 4.955 4.660 -0.000 0.000 0.275 12 W C 2.907 179.506 176.519 0.133 0.000 1.239 12 W CA 0.780 58.206 57.345 0.135 0.000 1.266 12 W CB -0.120 29.375 29.460 0.058 0.000 1.112 12 W HN 0.265 nan 8.180 nan 0.000 0.576 13 A N 0.175 123.176 122.820 0.303 0.000 2.015 13 A HA 0.023 4.343 4.320 -0.001 0.000 0.219 13 A C 2.075 179.792 177.584 0.222 0.000 1.163 13 A CA 1.792 53.957 52.037 0.213 0.000 0.646 13 A CB -1.021 18.076 19.000 0.162 0.000 0.806 13 A HN 0.142 nan 8.150 nan 0.000 0.448 14 A N -0.689 122.255 122.820 0.206 0.000 2.067 14 A HA 0.050 4.370 4.320 -0.001 0.000 0.219 14 A C 1.936 179.695 177.584 0.292 0.000 1.158 14 A CA 1.356 53.491 52.037 0.163 0.000 0.661 14 A CB -0.467 18.372 19.000 -0.269 0.000 0.801 14 A HN 0.545 nan 8.150 nan 0.000 0.452 15 L N 0.610 122.038 121.223 0.342 0.000 2.265 15 L HA -0.215 4.124 4.340 -0.001 0.000 0.215 15 L C 2.629 179.591 176.870 0.154 0.000 1.117 15 L CA 2.346 57.366 54.840 0.299 0.000 0.782 15 L CB -0.538 41.610 42.059 0.149 0.000 0.914 15 L HN 0.726 nan 8.230 nan 0.000 0.441 16 Q N -2.513 117.320 119.800 0.056 0.000 2.437 16 Q HA -0.208 4.132 4.340 -0.001 0.000 0.210 16 Q C 1.064 176.888 176.000 -0.294 0.000 0.972 16 Q CA 1.494 57.211 55.803 -0.143 0.000 0.903 16 Q CB -0.488 28.093 28.738 -0.262 0.000 0.967 16 Q HN 0.548 nan 8.270 nan 0.000 0.486 17 Y N 0.274 120.607 120.300 0.055 0.000 2.457 17 Y HA 0.240 4.789 4.550 -0.001 0.000 0.263 17 Y C 0.358 176.290 175.900 0.052 0.000 1.164 17 Y CA -0.454 57.667 58.100 0.035 0.000 1.274 17 Y CB 1.027 39.485 38.460 -0.004 0.000 1.097 17 Y HN -0.106 nan 8.280 nan 0.000 0.523 18 V N 2.252 122.268 119.914 0.171 0.000 2.427 18 V HA 0.062 4.181 4.120 -0.001 0.000 0.268 18 V C 0.114 176.259 176.094 0.086 0.000 1.046 18 V CA -0.598 61.790 62.300 0.147 0.000 0.970 18 V CB 0.852 32.769 31.823 0.158 0.000 1.001 18 V HN 0.199 nan 8.190 nan 0.000 0.476 19 Q N 6.915 126.763 119.800 0.080 0.000 2.256 19 Q HA 0.337 4.676 4.340 -0.001 0.000 0.254 19 Q C -2.477 173.550 176.000 0.046 0.000 0.916 19 Q CA -1.898 53.937 55.803 0.054 0.000 0.932 19 Q CB 1.667 30.437 28.738 0.053 0.000 1.207 19 Q HN 0.457 nan 8.270 nan 0.000 0.426 20 P HA 0.015 nan 4.420 nan 0.000 0.266 20 P C 0.091 177.408 177.300 0.029 0.000 1.195 20 P CA 1.098 64.216 63.100 0.029 0.000 0.768 20 P CB 0.547 32.260 31.700 0.022 0.000 0.838 21 G N 0.975 109.793 108.800 0.031 0.000 2.179 21 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.260 21 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.260 21 G C 0.381 175.299 174.900 0.029 0.000 0.977 21 G CA 0.474 45.591 45.100 0.027 0.000 0.641 21 G HN 0.820 nan 8.290 nan 0.000 0.533 22 T N -1.575 113.003 114.554 0.040 0.000 2.922 22 T HA 0.783 5.133 4.350 -0.001 0.000 0.281 22 T C 0.245 174.983 174.700 0.062 0.000 1.005 22 T CA -0.897 61.226 62.100 0.040 0.000 0.982 22 T CB 2.254 71.150 68.868 0.048 0.000 1.158 22 T HN 0.489 nan 8.240 nan 0.000 0.566 23 I N 1.289 121.892 120.570 0.055 0.000 2.404 23 I HA 0.433 4.602 4.170 -0.001 0.000 0.293 23 I C -0.648 175.536 176.117 0.112 0.000 0.992 23 I CA -1.288 60.072 61.300 0.099 0.000 1.149 23 I CB 2.039 40.053 38.000 0.023 0.000 1.315 23 I HN 0.404 nan 8.210 nan 0.000 0.446 24 V N 4.827 124.829 119.914 0.147 0.000 2.439 24 V HA 0.440 4.559 4.120 -0.001 0.000 0.282 24 V C 0.733 176.936 176.094 0.182 0.000 1.039 24 V CA -0.615 61.782 62.300 0.162 0.000 0.913 24 V CB 1.378 33.311 31.823 0.184 0.000 0.983 24 V HN 0.901 nan 8.190 nan 0.000 0.460 25 G N 3.600 112.516 108.800 0.193 0.000 2.333 25 G HA2 0.507 4.466 3.960 -0.001 0.000 0.290 25 G HA3 0.507 4.466 3.960 -0.001 0.000 0.290 25 G C -0.702 174.344 174.900 0.245 0.000 1.150 25 G CA -0.195 45.077 45.100 0.286 0.000 0.895 25 G HN 0.557 nan 8.290 nan 0.000 0.444 26 V N 2.750 122.802 119.914 0.229 0.000 2.448 26 V HA 0.674 4.793 4.120 -0.001 0.000 0.295 26 V C 1.064 177.188 176.094 0.050 0.000 1.025 26 V CA -0.199 62.167 62.300 0.111 0.000 0.859 26 V CB 1.222 33.128 31.823 0.138 0.000 0.988 26 V HN 0.893 nan 8.190 nan 0.000 0.431 27 G N 3.579 112.253 108.800 -0.210 0.000 2.504 27 G HA2 0.602 4.562 3.960 -0.001 0.000 0.257 27 G HA3 0.602 4.562 3.960 -0.001 0.000 0.257 27 G C -0.244 174.631 174.900 -0.041 0.000 1.451 27 G CA -0.179 44.815 45.100 -0.177 0.000 1.059 27 G HN 0.627 nan 8.290 nan 0.000 0.550 28 T N -1.689 112.842 114.554 -0.038 0.000 2.883 28 T HA 0.739 5.089 4.350 -0.001 0.000 0.296 28 T C 0.026 174.709 174.700 -0.028 0.000 1.117 28 T CA 0.519 62.611 62.100 -0.014 0.000 1.006 28 T CB 1.724 70.600 68.868 0.012 0.000 1.191 28 T HN 2.001 nan 8.240 nan 0.000 0.508 29 G N 0.453 109.240 108.800 -0.021 0.000 2.423 29 G HA2 0.045 4.004 3.960 -0.001 0.000 0.684 29 G HA3 0.045 4.004 3.960 -0.001 0.000 0.684 29 G C 0.635 175.521 174.900 -0.024 0.000 1.309 29 G CA -0.067 45.021 45.100 -0.020 0.000 0.950 29 G HN 0.618 nan 8.290 nan 0.000 0.587 30 S N -0.640 115.052 115.700 -0.014 0.000 2.370 30 S HA -0.134 4.335 4.470 -0.001 0.000 0.226 30 S C 2.589 177.199 174.600 0.017 0.000 1.033 30 S CA 2.561 60.747 58.200 -0.023 0.000 1.011 30 S CB -0.421 62.792 63.200 0.023 0.000 0.852 30 S HN 0.912 nan 8.310 nan 0.000 0.457 31 T N 2.257 116.862 114.554 0.085 0.000 2.777 31 T HA 0.033 4.383 4.350 -0.001 0.000 0.266 31 T C 2.149 176.921 174.700 0.120 0.000 1.040 31 T CA 1.106 63.303 62.100 0.161 0.000 1.141 31 T CB -0.466 68.452 68.868 0.083 0.000 0.868 31 T HN 0.459 nan 8.240 nan 0.000 0.444 32 A N 1.478 124.321 122.820 0.038 0.000 1.972 32 A HA 0.178 4.498 4.320 -0.001 0.000 0.219 32 A C 2.628 180.250 177.584 0.063 0.000 1.169 32 A CA 1.699 53.766 52.037 0.049 0.000 0.635 32 A CB -1.007 17.983 19.000 -0.017 0.000 0.810 32 A HN 0.501 nan 8.150 nan 0.000 0.446 33 A N -1.114 121.691 122.820 -0.025 0.000 1.933 33 A HA -0.194 4.126 4.320 -0.001 0.000 0.218 33 A C 2.046 179.564 177.584 -0.111 0.000 1.175 33 A CA 1.599 53.575 52.037 -0.102 0.000 0.628 33 A CB -0.861 18.030 19.000 -0.182 0.000 0.814 33 A HN 0.647 nan 8.150 nan 0.000 0.444 34 H N -2.069 117.021 119.070 0.033 0.000 2.389 34 H HA -0.097 4.458 4.556 -0.001 0.000 0.299 34 H C 1.900 177.146 175.328 -0.137 0.000 1.081 34 H CA 1.657 57.729 56.048 0.039 0.000 1.345 34 H CB -0.516 29.337 29.762 0.152 0.000 1.393 34 H HN 0.609 nan 8.280 nan 0.000 0.520 35 F N 1.531 121.422 119.950 -0.098 0.000 2.171 35 F HA -0.124 4.403 4.527 -0.001 0.000 0.300 35 F C 2.289 177.920 175.800 -0.283 0.000 1.090 35 F CA 0.780 58.640 58.000 -0.233 0.000 1.293 35 F CB -0.643 38.267 39.000 -0.149 0.000 1.013 35 F HN -0.025 nan 8.300 nan 0.000 0.486 36 I N 0.174 120.527 120.570 -0.362 0.000 2.286 36 I HA -0.286 3.883 4.170 -0.001 0.000 0.248 36 I C 2.074 177.939 176.117 -0.420 0.000 1.115 36 I CA 1.402 62.445 61.300 -0.429 0.000 1.392 36 I CB -0.606 37.274 38.000 -0.200 0.000 1.065 36 I HN 0.076 nan 8.210 nan 0.000 0.418 37 D N 1.177 121.378 120.400 -0.332 0.000 2.123 37 D HA -0.170 4.470 4.640 -0.001 0.000 0.196 37 D C 2.274 178.239 176.300 -0.559 0.000 0.992 37 D CA 1.681 55.523 54.000 -0.263 0.000 0.833 37 D CB -0.119 40.674 40.800 -0.012 0.000 0.954 37 D HN 0.356 nan 8.370 nan 0.000 0.455 38 A N 0.887 123.035 122.820 -1.121 0.000 1.902 38 A HA -0.152 4.167 4.320 -0.001 0.000 0.217 38 A C 2.181 179.299 177.584 -0.777 0.000 1.181 38 A CA 0.928 52.024 52.037 -1.569 0.000 0.623 38 A CB -0.744 17.276 19.000 -1.633 0.000 0.818 38 A HN 0.220 nan 8.150 nan 0.000 0.443 39 L N 0.257 121.015 121.223 -0.775 0.000 2.191 39 L HA -0.048 4.292 4.340 -0.001 0.000 0.212 39 L C 2.345 179.018 176.870 -0.329 0.000 1.103 39 L CA 1.862 56.355 54.840 -0.579 0.000 0.769 39 L CB -0.876 40.736 42.059 -0.746 0.000 0.908 39 L HN 0.332 nan 8.230 nan 0.000 0.438 40 G N -1.615 107.006 108.800 -0.299 0.000 2.432 40 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.219 40 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.219 40 G C 0.935 175.773 174.900 -0.103 0.000 1.135 40 G CA 0.933 45.935 45.100 -0.164 0.000 0.767 40 G HN 0.520 nan 8.290 nan 0.000 0.550 44 G N 1.114 109.911 108.800 -0.006 0.000 2.712 44 G HA2 -0.073 3.886 3.960 -0.001 0.000 0.212 44 G HA3 -0.073 3.886 3.960 -0.001 0.000 0.212 44 G C 0.996 175.901 174.900 0.008 0.000 1.142 44 G CA 0.471 45.573 45.100 0.003 0.000 0.789 44 G HN 0.202 nan 8.290 nan 0.000 0.535 45 Q N -0.373 119.432 119.800 0.009 0.000 2.247 45 Q HA 0.337 4.676 4.340 -0.001 0.000 0.211 45 Q C 0.748 176.763 176.000 0.025 0.000 0.861 45 Q CA -0.104 55.708 55.803 0.016 0.000 0.949 45 Q CB 0.660 29.406 28.738 0.015 0.000 1.115 45 Q HN 0.726 nan 8.270 nan 0.000 0.507 46 I N -3.570 117.017 120.570 0.028 0.000 2.797 46 I HA 0.548 4.717 4.170 -0.001 0.000 0.307 46 I C 0.773 176.933 176.117 0.073 0.000 1.033 46 I CA -0.843 60.487 61.300 0.050 0.000 1.071 46 I CB 2.219 40.249 38.000 0.051 0.000 1.255 46 I HN -0.265 nan 8.210 nan 0.000 0.445 47 E N 2.718 122.985 120.200 0.112 0.000 2.230 47 E HA 0.340 4.689 4.350 -0.001 0.000 0.192 47 E C 0.543 177.318 176.600 0.291 0.000 0.987 47 E CA 1.221 57.724 56.400 0.171 0.000 0.841 47 E CB 0.237 30.033 29.700 0.160 0.000 0.783 47 E HN 1.053 nan 8.360 nan 0.000 0.481 48 G N -1.564 107.423 108.800 0.311 0.000 2.367 48 G HA2 0.516 4.476 3.960 -0.001 0.000 0.272 48 G HA3 0.516 4.476 3.960 -0.001 0.000 0.272 48 G C -1.414 173.665 174.900 0.298 0.000 1.271 48 G CA -0.341 44.943 45.100 0.306 0.000 0.893 48 G HN 0.462 nan 8.290 nan 0.000 0.485 49 A N -1.742 121.253 122.820 0.291 0.000 2.593 49 A HA 0.883 5.202 4.320 -0.001 0.000 0.290 49 A C -1.530 176.210 177.584 0.260 0.000 1.126 49 A CA -0.407 51.769 52.037 0.232 0.000 0.695 49 A CB 1.784 20.851 19.000 0.111 0.000 1.290 49 A HN 1.745 nan 8.150 nan 0.000 0.414 50 V N 0.909 120.945 119.914 0.204 0.000 2.487 50 V HA 0.665 4.784 4.120 -0.001 0.000 0.298 50 V C 0.150 176.328 176.094 0.141 0.000 1.028 50 V CA -0.402 62.000 62.300 0.171 0.000 0.860 50 V CB 1.658 33.569 31.823 0.145 0.000 0.991 50 V HN 0.979 nan 8.190 nan 0.000 0.427 51 S N 2.436 118.199 115.700 0.104 0.000 2.509 51 S HA 0.386 4.855 4.470 -0.001 0.000 0.297 51 S C 1.077 175.738 174.600 0.101 0.000 1.118 51 S CA 0.069 58.328 58.200 0.098 0.000 1.074 51 S CB 1.716 64.946 63.200 0.050 0.000 1.038 51 S HN 0.976 nan 8.310 nan 0.000 0.498 52 S N 2.297 118.077 115.700 0.135 0.000 2.593 52 S HA 0.264 4.734 4.470 -0.001 0.000 0.217 52 S C 0.415 175.065 174.600 0.085 0.000 0.966 52 S CA 0.181 58.459 58.200 0.131 0.000 0.914 52 S CB -0.502 62.834 63.200 0.227 0.000 0.776 52 S HN 1.055 nan 8.310 nan 0.000 0.523 53 S N -0.444 115.292 115.700 0.060 0.000 2.565 53 S HA 0.427 4.897 4.470 -0.001 0.000 0.269 53 S C -0.562 174.050 174.600 0.021 0.000 1.153 53 S CA -0.720 57.503 58.200 0.038 0.000 0.835 53 S CB 0.933 64.154 63.200 0.034 0.000 1.122 53 S HN -0.058 nan 8.310 nan 0.000 0.462 54 D N 1.292 121.700 120.400 0.013 0.000 2.144 54 D HA -0.009 4.630 4.640 -0.001 0.000 0.200 54 D C 2.173 178.470 176.300 -0.006 0.000 0.978 54 D CA 1.667 55.667 54.000 0.001 0.000 0.833 54 D CB -0.593 40.208 40.800 0.001 0.000 0.961 54 D HN 0.692 nan 8.370 nan 0.000 0.470 55 A N 0.891 123.709 122.820 -0.003 0.000 1.883 55 A HA -0.168 4.152 4.320 -0.001 0.000 0.217 55 A C 2.497 180.071 177.584 -0.017 0.000 1.186 55 A CA 1.875 53.905 52.037 -0.011 0.000 0.624 55 A CB -0.586 18.409 19.000 -0.008 0.000 0.822 55 A HN 0.154 nan 8.150 nan 0.000 0.444 56 S N -0.724 114.971 115.700 -0.009 0.000 2.383 56 S HA -0.101 4.369 4.470 -0.001 0.000 0.227 56 S C 2.024 176.612 174.600 -0.021 0.000 1.026 56 S CA 1.596 59.789 58.200 -0.012 0.000 0.981 56 S CB -0.459 62.747 63.200 0.009 0.000 0.818 56 S HN 0.694 nan 8.310 nan 0.000 0.472 57 T N 1.556 116.101 114.554 -0.016 0.000 2.746 57 T HA -0.104 4.245 4.350 -0.001 0.000 0.267 57 T C 1.857 176.528 174.700 -0.047 0.000 1.039 57 T CA 1.525 63.606 62.100 -0.032 0.000 1.142 57 T CB -0.286 68.565 68.868 -0.028 0.000 0.866 57 T HN 0.369 nan 8.240 nan 0.000 0.444 58 E N 1.255 121.431 120.200 -0.039 0.000 2.077 58 E HA -0.080 4.270 4.350 -0.001 0.000 0.193 58 E C 2.128 178.700 176.600 -0.047 0.000 0.989 58 E CA 1.293 57.668 56.400 -0.041 0.000 0.800 58 E CB -0.109 29.572 29.700 -0.032 0.000 0.746 58 E HN 0.408 nan 8.360 nan 0.000 0.452 59 K N -0.296 120.075 120.400 -0.047 0.000 2.103 59 K HA -0.063 4.256 4.320 -0.001 0.000 0.204 59 K C 2.132 178.691 176.600 -0.068 0.000 1.052 59 K CA 0.973 57.227 56.287 -0.056 0.000 0.945 59 K CB -0.114 32.350 32.500 -0.060 0.000 0.722 59 K HN 0.160 nan 8.250 nan 0.000 0.443 60 L N 0.995 122.175 121.223 -0.071 0.000 2.042 60 L HA -0.214 4.126 4.340 -0.001 0.000 0.210 60 L C 2.338 179.159 176.870 -0.082 0.000 1.076 60 L CA 1.551 56.341 54.840 -0.083 0.000 0.749 60 L CB -0.277 41.738 42.059 -0.073 0.000 0.893 60 L HN 0.142 nan 8.230 nan 0.000 0.432 61 K N -0.299 120.053 120.400 -0.081 0.000 2.148 61 K HA -0.131 4.188 4.320 -0.001 0.000 0.204 61 K C 2.274 178.836 176.600 -0.063 0.000 1.050 61 K CA 1.556 57.794 56.287 -0.082 0.000 0.942 61 K CB -0.205 32.244 32.500 -0.086 0.000 0.724 61 K HN 0.378 nan 8.250 nan 0.000 0.446 62 S N 0.962 116.629 115.700 -0.055 0.000 2.447 62 S HA -0.067 4.403 4.470 -0.001 0.000 0.233 62 S C 1.635 176.209 174.600 -0.043 0.000 1.006 62 S CA 0.787 58.961 58.200 -0.044 0.000 0.957 62 S CB -0.244 62.932 63.200 -0.039 0.000 0.773 62 S HN 0.225 nan 8.310 nan 0.000 0.507 63 L N 0.818 122.009 121.223 -0.054 0.000 2.667 63 L HA 0.385 4.724 4.340 -0.001 0.000 0.232 63 L C 1.607 178.448 176.870 -0.049 0.000 1.138 63 L CA 0.206 55.014 54.840 -0.053 0.000 0.921 63 L CB -0.411 41.603 42.059 -0.075 0.000 1.180 63 L HN 0.558 nan 8.230 nan 0.000 0.487 64 G N 1.229 110.001 108.800 -0.048 0.000 2.143 64 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.248 64 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.248 64 G C 0.148 175.024 174.900 -0.039 0.000 0.991 64 G CA -0.105 44.971 45.100 -0.039 0.000 0.689 64 G HN 0.323 nan 8.290 nan 0.000 0.522 65 I N 1.243 121.780 120.570 -0.055 0.000 2.365 65 I HA 0.241 4.410 4.170 -0.001 0.000 0.291 65 I C 0.969 177.046 176.117 -0.066 0.000 1.004 65 I CA -1.022 60.250 61.300 -0.047 0.000 1.311 65 I CB 0.977 38.940 38.000 -0.062 0.000 1.401 65 I HN 0.153 nan 8.210 nan 0.000 0.491 66 H N 6.636 125.607 119.070 -0.165 0.000 2.803 66 H HA 0.231 4.786 4.556 -0.001 0.000 0.330 66 H C -1.198 173.918 175.328 -0.352 0.000 1.057 66 H CA -0.128 55.745 56.048 -0.292 0.000 1.458 66 H CB 1.161 30.672 29.762 -0.418 0.000 1.470 66 H HN 0.246 nan 8.280 nan 0.000 0.560 67 V N 7.934 127.448 119.914 -0.668 0.000 2.347 67 V HA 0.152 4.271 4.120 -0.001 0.000 0.280 67 V C -0.190 175.668 176.094 -0.394 0.000 1.021 67 V CA -0.497 61.589 62.300 -0.357 0.000 0.847 67 V CB 0.449 32.144 31.823 -0.214 0.000 0.990 67 V HN 0.488 nan 8.190 nan 0.000 0.444 68 F N 2.044 122.025 119.950 0.052 0.000 2.378 68 F HA 0.431 4.957 4.527 -0.001 0.000 0.325 68 F C 0.886 176.710 175.800 0.041 0.000 1.097 68 F CA -0.541 57.523 58.000 0.106 0.000 1.079 68 F CB 0.691 39.771 39.000 0.134 0.000 1.240 68 F HN 0.419 nan 8.300 nan 0.000 0.519 69 D N 1.499 122.057 120.400 0.263 0.000 2.264 69 D HA 0.090 4.730 4.640 -0.001 0.000 0.249 69 D C 1.145 177.524 176.300 0.131 0.000 1.070 69 D CA -0.255 53.828 54.000 0.139 0.000 0.912 69 D CB 1.658 42.519 40.800 0.101 0.000 1.193 69 D HN 0.391 nan 8.370 nan 0.000 0.427 70 L N 3.128 124.397 121.223 0.077 0.000 2.079 70 L HA -0.187 4.152 4.340 -0.001 0.000 0.210 70 L C 1.438 178.320 176.870 0.020 0.000 1.081 70 L CA 1.830 56.694 54.840 0.041 0.000 0.752 70 L CB -0.578 41.490 42.059 0.015 0.000 0.896 70 L HN 0.394 nan 8.230 nan 0.000 0.433 71 N N -0.870 117.846 118.700 0.026 0.000 2.443 71 N HA -0.158 4.581 4.740 -0.001 0.000 0.184 71 N C 1.200 176.717 175.510 0.011 0.000 1.037 71 N CA 0.818 53.876 53.050 0.014 0.000 0.896 71 N CB 0.017 38.516 38.487 0.019 0.000 0.959 71 N HN 0.541 nan 8.380 nan 0.000 0.442 72 E N 0.273 120.491 120.200 0.030 0.000 2.442 72 E HA -0.012 4.337 4.350 -0.001 0.000 0.195 72 E C 0.239 176.779 176.600 -0.100 0.000 1.030 72 E CA 0.159 56.569 56.400 0.016 0.000 0.869 72 E CB 0.487 30.271 29.700 0.140 0.000 0.857 72 E HN 0.196 nan 8.360 nan 0.000 0.505 73 V N -1.744 118.102 119.914 -0.113 0.000 2.919 73 V HA 0.304 4.423 4.120 -0.001 0.000 0.316 73 V C -0.054 175.979 176.094 -0.102 0.000 1.077 73 V CA -0.771 61.422 62.300 -0.178 0.000 0.977 73 V CB 2.090 33.790 31.823 -0.206 0.000 1.039 73 V HN -0.169 nan 8.190 nan 0.000 0.441 74 D N 1.148 121.488 120.400 -0.101 0.000 2.417 74 D HA 0.275 4.914 4.640 -0.001 0.000 0.207 74 D C 0.566 176.835 176.300 -0.051 0.000 1.075 74 D CA 0.897 54.859 54.000 -0.064 0.000 0.851 74 D CB 1.353 42.119 40.800 -0.057 0.000 0.976 74 D HN 0.681 nan 8.370 nan 0.000 0.505 75 S N -0.160 115.505 115.700 -0.059 0.000 2.565 75 S HA 0.520 4.989 4.470 -0.001 0.000 0.274 75 S C -2.124 172.459 174.600 -0.029 0.000 1.144 75 S CA -0.708 57.471 58.200 -0.035 0.000 0.849 75 S CB 0.721 63.906 63.200 -0.024 0.000 1.103 75 S HN -0.005 nan 8.310 nan 0.000 0.455 76 L N 3.231 124.453 121.223 -0.001 0.000 2.386 76 L HA 0.558 4.897 4.340 -0.001 0.000 0.271 76 L C 1.605 178.500 176.870 0.042 0.000 0.993 76 L CA -0.739 54.116 54.840 0.026 0.000 0.819 76 L CB 1.858 43.943 42.059 0.044 0.000 1.294 76 L HN 0.940 nan 8.230 nan 0.000 0.414 77 G N 3.990 112.822 108.800 0.055 0.000 2.433 77 G HA2 -0.043 3.916 3.960 -0.001 0.000 0.216 77 G HA3 -0.043 3.916 3.960 -0.001 0.000 0.216 77 G C 0.523 175.466 174.900 0.071 0.000 1.186 77 G CA 0.981 46.119 45.100 0.063 0.000 0.779 77 G HN 0.490 nan 8.290 nan 0.000 0.543 78 I N -4.424 116.192 120.570 0.077 0.000 3.191 78 I HA 0.684 4.853 4.170 -0.001 0.000 0.313 78 I C -2.109 174.045 176.117 0.062 0.000 1.193 78 I CA -2.123 59.207 61.300 0.050 0.000 0.968 78 I CB 1.565 39.572 38.000 0.012 0.000 1.262 78 I HN 0.068 nan 8.210 nan 0.000 0.456 79 Y N 2.792 122.970 120.300 -0.205 0.000 2.329 79 Y HA 0.697 5.246 4.550 -0.001 0.000 0.328 79 Y C -1.574 173.992 175.900 -0.556 0.000 0.992 79 Y CA -1.117 56.786 58.100 -0.328 0.000 1.151 79 Y CB 1.618 39.852 38.460 -0.377 0.000 1.150 79 Y HN 0.414 nan 8.280 nan 0.000 0.450 80 V N 6.790 126.153 119.914 -0.920 0.000 2.347 80 V HA 0.483 4.603 4.120 -0.001 0.000 0.280 80 V C -0.713 174.769 176.094 -1.020 0.000 1.021 80 V CA -0.245 61.489 62.300 -0.943 0.000 0.847 80 V CB 1.077 32.239 31.823 -1.100 0.000 0.990 80 V HN 0.801 nan 8.190 nan 0.000 0.444 81 D N 2.670 122.537 120.400 -0.888 0.000 2.639 81 D HA 0.613 5.253 4.640 -0.001 0.000 0.271 81 D C 0.233 176.391 176.300 -0.235 0.000 1.254 81 D CA 0.155 53.800 54.000 -0.591 0.000 0.810 81 D CB 2.327 42.656 40.800 -0.785 0.000 1.351 81 D HN 0.568 nan 8.370 nan 0.000 0.427 82 G N -0.503 108.215 108.800 -0.138 0.000 2.574 82 G HA2 0.796 4.755 3.960 -0.001 0.000 0.248 82 G HA3 0.796 4.755 3.960 -0.001 0.000 0.248 82 G C -0.867 173.987 174.900 -0.077 0.000 1.422 82 G CA 0.113 45.163 45.100 -0.083 0.000 1.051 82 G HN 0.783 nan 8.290 nan 0.000 0.560 83 A N -2.207 120.531 122.820 -0.136 0.000 2.586 83 A HA 0.571 4.891 4.320 -0.001 0.000 0.291 83 A C -0.035 177.381 177.584 -0.280 0.000 1.062 83 A CA -0.240 51.666 52.037 -0.219 0.000 0.666 83 A CB 0.692 19.552 19.000 -0.232 0.000 1.281 83 A HN 0.374 nan 8.150 nan 0.000 0.421 84 D N 0.263 120.413 120.400 -0.418 0.000 2.213 84 D HA 0.108 4.747 4.640 -0.001 0.000 0.205 84 D C -0.023 175.982 176.300 -0.491 0.000 0.961 84 D CA 1.326 54.910 54.000 -0.694 0.000 0.853 84 D CB 0.574 40.518 40.800 -1.426 0.000 0.967 84 D HN 0.624 nan 8.370 nan 0.000 0.496 85 E N -0.269 119.737 120.200 -0.323 0.000 2.372 85 E HA 0.524 4.874 4.350 -0.001 0.000 0.279 85 E C -1.155 175.356 176.600 -0.148 0.000 0.946 85 E CA -0.507 55.785 56.400 -0.180 0.000 0.769 85 E CB 3.169 32.806 29.700 -0.106 0.000 1.230 85 E HN -0.101 nan 8.360 nan 0.000 0.442 86 I N 2.656 123.162 120.570 -0.107 0.000 2.610 86 I HA 0.285 4.454 4.170 -0.001 0.000 0.289 86 I C -1.363 174.714 176.117 -0.067 0.000 1.163 86 I CA -0.580 60.660 61.300 -0.100 0.000 1.044 86 I CB 1.320 39.251 38.000 -0.114 0.000 1.251 86 I HN 0.618 nan 8.210 nan 0.000 0.424 87 N N 4.912 123.583 118.700 -0.049 0.000 2.538 87 N HA 0.396 5.135 4.740 -0.001 0.000 0.292 87 N C 0.932 176.396 175.510 -0.078 0.000 1.262 87 N CA -0.076 52.948 53.050 -0.043 0.000 0.976 87 N CB 0.431 38.918 38.487 -0.000 0.000 1.161 87 N HN 0.547 nan 8.380 nan 0.000 0.598 88 G N -2.206 106.506 108.800 -0.146 0.000 2.509 88 G HA2 -0.115 3.844 3.960 -0.001 0.000 0.218 88 G HA3 -0.115 3.844 3.960 -0.001 0.000 0.218 88 G C 0.364 175.097 174.900 -0.279 0.000 1.124 88 G CA 0.673 45.635 45.100 -0.231 0.000 0.776 88 G HN 0.560 nan 8.290 nan 0.000 0.547 94 K N 2.107 122.429 120.400 -0.130 0.000 2.466 94 K HA 0.775 5.094 4.320 -0.001 0.000 0.260 94 K C 0.415 177.026 176.600 0.018 0.000 1.011 94 K CA -0.207 55.965 56.287 -0.191 0.000 0.871 94 K CB 2.573 34.780 32.500 -0.488 0.000 1.404 94 K HN 0.850 nan 8.250 nan 0.000 0.450 95 G N -0.312 108.505 108.800 0.029 0.000 2.163 95 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.213 95 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.213 95 G C 0.731 175.709 174.900 0.129 0.000 0.991 95 G CA 0.132 45.294 45.100 0.104 0.000 0.653 95 G HN 0.774 nan 8.290 nan 0.000 0.518 96 G N 0.204 109.096 108.800 0.153 0.000 2.509 96 G HA2 0.397 4.357 3.960 -0.001 0.000 0.218 96 G HA3 0.397 4.357 3.960 -0.001 0.000 0.218 96 G C 1.196 176.195 174.900 0.165 0.000 1.124 96 G CA 1.572 46.850 45.100 0.297 0.000 0.776 96 G HN 1.207 nan 8.290 nan 0.000 0.547 97 G N -0.450 108.409 108.800 0.098 0.000 2.975 97 G HA2 0.444 4.404 3.960 -0.001 0.000 0.159 97 G HA3 0.444 4.404 3.960 -0.001 0.000 0.159 97 G C 1.091 176.027 174.900 0.060 0.000 1.525 97 G CA 0.538 45.679 45.100 0.068 0.000 1.075 97 G HN 0.411 nan 8.290 nan 0.000 0.574 98 A N -1.559 121.292 122.820 0.051 0.000 2.343 98 A HA 0.647 4.967 4.320 -0.001 0.000 0.223 98 A C 1.233 178.850 177.584 0.055 0.000 1.214 98 A CA 1.188 53.254 52.037 0.048 0.000 0.900 98 A CB 0.284 19.306 19.000 0.037 0.000 0.942 98 A HN 1.401 nan 8.150 nan 0.000 0.507 99 A N -0.243 122.617 122.820 0.066 0.000 2.959 99 A HA 0.503 4.822 4.320 -0.001 0.000 0.280 99 A C 0.958 178.603 177.584 0.102 0.000 0.953 99 A CA -0.213 51.869 52.037 0.076 0.000 1.047 99 A CB -0.466 18.578 19.000 0.072 0.000 1.147 99 A HN 0.478 nan 8.150 nan 0.000 0.489 100 L N 0.317 121.606 121.223 0.110 0.000 1.978 100 L HA -0.153 4.186 4.340 -0.001 0.000 0.218 100 L C 2.168 179.131 176.870 0.155 0.000 1.075 100 L CA 3.263 58.195 54.840 0.154 0.000 0.767 100 L CB -0.997 41.146 42.059 0.139 0.000 0.890 100 L HN 0.411 nan 8.230 nan 0.000 0.434 101 T N -0.393 114.217 114.554 0.094 0.000 2.708 101 T HA -0.227 4.123 4.350 -0.001 0.000 0.266 101 T C 1.995 176.722 174.700 0.045 0.000 1.037 101 T CA 1.715 63.848 62.100 0.056 0.000 1.146 101 T CB -0.300 68.589 68.868 0.035 0.000 0.865 101 T HN 0.375 nan 8.240 nan 0.000 0.435 102 R N 0.957 121.489 120.500 0.053 0.000 2.091 102 R HA -0.121 4.218 4.340 -0.001 0.000 0.238 102 R C 2.292 178.610 176.300 0.030 0.000 1.136 102 R CA 1.698 57.820 56.100 0.036 0.000 0.959 102 R CB -0.095 30.233 30.300 0.047 0.000 0.856 102 R HN 0.513 nan 8.270 nan 0.000 0.437 103 E N 0.101 120.364 120.200 0.104 0.000 2.077 103 E HA -0.221 4.129 4.350 -0.001 0.000 0.193 103 E C 1.976 178.665 176.600 0.149 0.000 0.989 103 E CA 1.220 57.710 56.400 0.150 0.000 0.800 103 E CB -0.036 29.850 29.700 0.311 0.000 0.746 103 E HN 0.272 nan 8.360 nan 0.000 0.452 104 K N 0.507 121.031 120.400 0.206 0.000 2.148 104 K HA -0.124 4.195 4.320 -0.001 0.000 0.204 104 K C 2.011 178.531 176.600 -0.134 0.000 1.050 104 K CA 0.703 56.951 56.287 -0.065 0.000 0.942 104 K CB 0.152 32.468 32.500 -0.306 0.000 0.724 104 K HN 0.031 nan 8.250 nan 0.000 0.446 105 I N 1.117 121.631 120.570 -0.092 0.000 2.202 105 I HA -0.229 3.941 4.170 -0.001 0.000 0.242 105 I C 2.111 178.148 176.117 -0.134 0.000 1.091 105 I CA 1.077 62.319 61.300 -0.098 0.000 1.368 105 I CB -0.852 37.111 38.000 -0.061 0.000 1.058 105 I HN 0.113 nan 8.210 nan 0.000 0.410 106 I N 1.585 122.035 120.570 -0.200 0.000 2.226 106 I HA -0.198 3.972 4.170 -0.001 0.000 0.245 106 I C 2.719 178.601 176.117 -0.390 0.000 1.100 106 I CA 1.463 62.582 61.300 -0.301 0.000 1.374 106 I CB -1.090 36.655 38.000 -0.425 0.000 1.057 106 I HN 0.112 nan 8.210 nan 0.000 0.413 107 A N 0.039 122.583 122.820 -0.460 0.000 1.972 107 A HA -0.216 4.103 4.320 -0.001 0.000 0.219 107 A C 2.493 180.071 177.584 -0.011 0.000 1.169 107 A CA 2.061 53.996 52.037 -0.171 0.000 0.635 107 A CB -1.013 18.160 19.000 0.287 0.000 0.810 107 A HN 0.536 nan 8.150 nan 0.000 0.446 108 S N -0.814 114.846 115.700 -0.067 0.000 2.453 108 S HA -0.029 4.440 4.470 -0.001 0.000 0.231 108 S C 1.436 176.016 174.600 -0.033 0.000 1.005 108 S CA 1.276 59.447 58.200 -0.048 0.000 0.949 108 S CB -0.333 62.820 63.200 -0.078 0.000 0.774 108 S HN 0.247 nan 8.310 nan 0.000 0.510 109 V N 1.165 121.051 119.914 -0.047 0.000 3.354 109 V HA 0.395 4.514 4.120 -0.001 0.000 0.258 109 V C 1.435 177.524 176.094 -0.008 0.000 1.159 109 V CA 0.457 62.739 62.300 -0.032 0.000 1.125 109 V CB -0.829 30.968 31.823 -0.043 0.000 0.774 109 V HN 0.669 nan 8.190 nan 0.000 0.464 110 A N 0.222 123.046 122.820 0.006 0.000 2.354 110 A HA 0.347 4.666 4.320 -0.001 0.000 0.269 110 A C 1.238 178.859 177.584 0.062 0.000 1.109 110 A CA -0.268 51.797 52.037 0.047 0.000 0.800 110 A CB 0.411 19.462 19.000 0.085 0.000 1.045 110 A HN 0.255 nan 8.150 nan 0.000 0.489 111 E N 1.148 121.383 120.200 0.058 0.000 2.072 111 E HA -0.055 4.295 4.350 -0.001 0.000 0.190 111 E C -0.065 176.581 176.600 0.076 0.000 0.982 111 E CA 1.277 57.711 56.400 0.057 0.000 0.803 111 E CB 0.019 29.748 29.700 0.049 0.000 0.755 111 E HN 0.651 nan 8.360 nan 0.000 0.453 112 K N 0.051 120.502 120.400 0.084 0.000 2.427 112 K HA 0.288 4.607 4.320 -0.001 0.000 0.252 112 K C -1.102 175.570 176.600 0.120 0.000 0.931 112 K CA -0.713 55.629 56.287 0.091 0.000 0.793 112 K CB 1.919 34.449 32.500 0.050 0.000 1.211 112 K HN -0.160 nan 8.250 nan 0.000 0.426 113 F N 4.596 124.553 119.950 0.011 0.000 2.385 113 F HA 0.368 4.895 4.527 -0.001 0.000 0.360 113 F C -0.611 175.126 175.800 -0.106 0.000 1.122 113 F CA -1.260 56.757 58.000 0.028 0.000 1.090 113 F CB 0.561 39.620 39.000 0.098 0.000 1.150 113 F HN 0.300 nan 8.300 nan 0.000 0.472 114 I N 7.226 127.734 120.570 -0.104 0.000 2.306 114 I HA 0.126 4.296 4.170 -0.001 0.000 0.288 114 I C 0.033 176.086 176.117 -0.107 0.000 1.036 114 I CA -0.717 60.468 61.300 -0.191 0.000 1.221 114 I CB 0.280 38.026 38.000 -0.423 0.000 1.385 114 I HN 0.675 nan 8.210 nan 0.000 0.472 115 C N 7.187 126.553 119.300 0.111 0.000 2.415 115 C HA 0.601 5.061 4.460 -0.001 0.000 0.369 115 C C 1.271 176.233 174.990 -0.047 0.000 1.279 115 C CA -0.661 58.432 59.018 0.125 0.000 1.886 115 C CB -0.796 27.009 27.740 0.110 0.000 2.468 115 C HN 0.750 nan 8.230 nan 0.000 0.553 116 I N 1.668 122.186 120.570 -0.086 0.000 3.654 116 I HA 0.480 4.649 4.170 -0.001 0.000 0.337 116 I C 0.880 176.962 176.117 -0.058 0.000 1.568 116 I CA -0.291 60.957 61.300 -0.087 0.000 1.115 116 I CB -0.562 37.361 38.000 -0.127 0.000 1.300 116 I HN 0.746 nan 8.210 nan 0.000 0.471 117 A N 1.160 123.947 122.820 -0.055 0.000 2.445 117 A HA 0.210 4.530 4.320 -0.001 0.000 0.242 117 A C 0.162 177.721 177.584 -0.043 0.000 1.075 117 A CA -0.082 51.919 52.037 -0.059 0.000 0.777 117 A CB 0.153 19.104 19.000 -0.081 0.000 1.013 117 A HN 0.450 nan 8.150 nan 0.000 0.493 118 D N 0.736 121.114 120.400 -0.036 0.000 2.362 118 D HA 0.249 4.888 4.640 -0.001 0.000 0.238 118 D C 1.505 177.789 176.300 -0.026 0.000 1.212 118 D CA 0.829 54.816 54.000 -0.021 0.000 0.902 118 D CB 0.792 41.584 40.800 -0.013 0.000 1.180 118 D HN 0.575 nan 8.370 nan 0.000 0.445 119 A N 1.148 123.958 122.820 -0.016 0.000 1.978 119 A HA -0.202 4.117 4.320 -0.001 0.000 0.220 119 A C 2.055 179.627 177.584 -0.019 0.000 1.170 119 A CA 2.073 54.099 52.037 -0.017 0.000 0.636 119 A CB -0.600 18.394 19.000 -0.010 0.000 0.810 119 A HN 0.565 nan 8.150 nan 0.000 0.448 120 S N -0.553 115.139 115.700 -0.015 0.000 2.474 120 S HA -0.086 4.383 4.470 -0.001 0.000 0.235 120 S C 1.444 176.032 174.600 -0.020 0.000 0.997 120 S CA 1.147 59.340 58.200 -0.010 0.000 0.949 120 S CB -0.149 63.050 63.200 -0.001 0.000 0.766 120 S HN 0.463 nan 8.310 nan 0.000 0.517 121 K N 1.373 121.748 120.400 -0.040 0.000 2.418 121 K HA 0.189 4.508 4.320 -0.001 0.000 0.195 121 K C 0.423 176.988 176.600 -0.060 0.000 1.035 121 K CA 0.231 56.478 56.287 -0.066 0.000 1.003 121 K CB -0.242 32.199 32.500 -0.100 0.000 0.793 121 K HN 0.648 nan 8.250 nan 0.000 0.494 122 Q N 1.459 121.232 119.800 -0.044 0.000 2.297 122 Q HA 0.212 4.552 4.340 -0.001 0.000 0.267 122 Q C 0.088 176.070 176.000 -0.030 0.000 1.006 122 Q CA -0.287 55.490 55.803 -0.042 0.000 0.896 122 Q CB 1.096 29.811 28.738 -0.037 0.000 1.186 122 Q HN -0.015 nan 8.270 nan 0.000 0.392 123 V N -0.925 118.971 119.914 -0.031 0.000 3.160 123 V HA 0.383 4.502 4.120 -0.001 0.000 0.310 123 V C -0.343 175.738 176.094 -0.023 0.000 1.181 123 V CA -0.763 61.526 62.300 -0.017 0.000 1.047 123 V CB 2.301 34.123 31.823 -0.003 0.000 1.068 123 V HN 0.627 nan 8.190 nan 0.000 0.441 124 D N 0.450 120.842 120.400 -0.013 0.000 2.269 124 D HA 0.255 4.894 4.640 -0.001 0.000 0.220 124 D C 0.392 176.695 176.300 0.004 0.000 0.962 124 D CA 1.425 55.415 54.000 -0.017 0.000 0.884 124 D CB 0.502 41.294 40.800 -0.012 0.000 1.023 124 D HN 0.415 nan 8.370 nan 0.000 0.484 125 I N 2.505 123.084 120.570 0.015 0.000 2.382 125 I HA 0.230 4.399 4.170 -0.001 0.000 0.286 125 I C 0.314 176.449 176.117 0.030 0.000 1.002 125 I CA -0.560 60.757 61.300 0.029 0.000 1.135 125 I CB 1.591 39.608 38.000 0.028 0.000 1.288 125 I HN -0.183 nan 8.210 nan 0.000 0.448 126 L N 5.273 126.516 121.223 0.034 0.000 2.461 126 L HA 0.400 4.739 4.340 -0.001 0.000 0.272 126 L C 1.303 178.200 176.870 0.046 0.000 1.197 126 L CA 0.583 55.445 54.840 0.037 0.000 0.836 126 L CB 0.521 42.601 42.059 0.035 0.000 1.105 126 L HN 0.973 nan 8.230 nan 0.000 0.477 127 G N 1.225 110.062 108.800 0.062 0.000 2.705 127 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.193 127 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.193 127 G C 0.991 175.926 174.900 0.059 0.000 1.015 127 G CA 0.184 45.319 45.100 0.058 0.000 0.743 127 G HN 0.620 nan 8.290 nan 0.000 0.476 128 K N -0.286 120.157 120.400 0.072 0.000 2.063 128 K HA 0.033 4.352 4.320 -0.001 0.000 0.208 128 K C 0.716 177.358 176.600 0.070 0.000 1.048 128 K CA 0.784 57.111 56.287 0.068 0.000 0.928 128 K CB -0.139 32.406 32.500 0.074 0.000 0.713 128 K HN 0.271 nan 8.250 nan 0.000 0.442 129 F N 2.513 122.443 119.950 -0.033 0.000 2.438 129 F HA 0.241 4.768 4.527 -0.001 0.000 0.356 129 F C -2.230 173.508 175.800 -0.104 0.000 1.099 129 F CA -2.906 55.060 58.000 -0.057 0.000 1.185 129 F CB 0.723 39.695 39.000 -0.045 0.000 1.115 129 F HN -0.018 nan 8.300 nan 0.000 0.526 130 P HA -0.059 nan 4.420 nan 0.000 0.262 130 P C -0.885 176.349 177.300 -0.111 0.000 1.182 130 P CA -0.020 62.791 63.100 -0.481 0.000 0.761 130 P CB 0.425 31.558 31.700 -0.945 0.000 0.795 131 L N 7.436 128.635 121.223 -0.040 0.000 2.369 131 L HA 0.371 4.711 4.340 -0.001 0.000 0.279 131 L C -2.447 174.451 176.870 0.046 0.000 1.108 131 L CA -2.089 52.787 54.840 0.060 0.000 0.852 131 L CB 0.081 42.170 42.059 0.049 0.000 1.169 131 L HN 0.243 nan 8.230 nan 0.000 0.452 132 P HA 0.253 nan 4.420 nan 0.000 0.280 132 P C -1.367 175.980 177.300 0.078 0.000 1.244 132 P CA -0.174 62.975 63.100 0.083 0.000 0.784 132 P CB 1.233 33.005 31.700 0.120 0.000 0.913 133 V N 2.907 122.860 119.914 0.064 0.000 2.482 133 V HA 0.265 4.384 4.120 -0.001 0.000 0.295 133 V C 0.037 176.168 176.094 0.061 0.000 1.026 133 V CA -0.671 61.664 62.300 0.059 0.000 0.856 133 V CB 1.621 33.474 31.823 0.051 0.000 1.001 133 V HN 0.487 nan 8.190 nan 0.000 0.424 134 E N 3.647 123.881 120.200 0.057 0.000 2.229 134 E HA 0.607 4.956 4.350 -0.001 0.000 0.283 134 E C -1.328 175.300 176.600 0.047 0.000 1.030 134 E CA -0.259 56.175 56.400 0.056 0.000 0.836 134 E CB 1.499 31.230 29.700 0.051 0.000 1.068 134 E HN 0.512 nan 8.360 nan 0.000 0.401 135 V N 5.522 125.468 119.914 0.052 0.000 2.876 135 V HA 0.314 4.433 4.120 -0.001 0.000 0.312 135 V C 0.069 176.184 176.094 0.035 0.000 1.085 135 V CA -0.900 61.424 62.300 0.041 0.000 0.945 135 V CB 1.880 33.730 31.823 0.046 0.000 1.017 135 V HN 0.698 nan 8.190 nan 0.000 0.428 136 I N 5.156 125.739 120.570 0.022 0.000 2.668 136 I HA 0.121 4.291 4.170 -0.001 0.000 0.285 136 I C -1.831 174.293 176.117 0.011 0.000 1.168 136 I CA -0.989 60.321 61.300 0.016 0.000 1.424 136 I CB 0.563 38.569 38.000 0.009 0.000 1.377 136 I HN 0.459 nan 8.210 nan 0.000 0.560 140 R N 0.988 121.481 120.500 -0.011 0.000 2.115 140 R HA -0.181 4.158 4.340 -0.001 0.000 0.239 140 R C 1.924 178.221 176.300 -0.005 0.000 1.133 140 R CA 2.617 58.712 56.100 -0.009 0.000 0.935 140 R CB -0.280 29.991 30.300 -0.048 0.000 0.853 140 R HN 0.418 nan 8.270 nan 0.000 0.433 141 S N 0.076 115.766 115.700 -0.017 0.000 2.382 141 S HA -0.127 4.342 4.470 -0.001 0.000 0.228 141 S C 1.938 176.538 174.600 -0.001 0.000 1.027 141 S CA 1.098 59.292 58.200 -0.010 0.000 0.991 141 S CB -0.224 62.965 63.200 -0.018 0.000 0.823 141 S HN 0.595 nan 8.310 nan 0.000 0.469 142 A N 1.172 123.991 122.820 -0.002 0.000 1.877 142 A HA -0.047 4.272 4.320 -0.001 0.000 0.216 142 A C 2.345 179.933 177.584 0.007 0.000 1.186 142 A CA 1.563 53.601 52.037 0.002 0.000 0.620 142 A CB -0.942 18.058 19.000 -0.000 0.000 0.822 142 A HN 0.341 nan 8.150 nan 0.000 0.443 143 V N -0.052 119.868 119.914 0.011 0.000 2.343 143 V HA -0.242 3.878 4.120 -0.001 0.000 0.247 143 V C 3.052 179.159 176.094 0.022 0.000 1.051 143 V CA 1.873 64.183 62.300 0.017 0.000 1.036 143 V CB -1.282 30.554 31.823 0.022 0.000 0.654 143 V HN 0.621 nan 8.190 nan 0.000 0.451 144 A N 0.013 122.848 122.820 0.025 0.000 1.908 144 A HA -0.250 4.070 4.320 -0.001 0.000 0.218 144 A C 2.387 179.986 177.584 0.024 0.000 1.181 144 A CA 1.920 53.976 52.037 0.032 0.000 0.627 144 A CB -0.521 18.499 19.000 0.034 0.000 0.818 144 A HN 0.504 nan 8.150 nan 0.000 0.445 145 R N -1.260 119.250 120.500 0.017 0.000 2.091 145 R HA -0.182 4.157 4.340 -0.001 0.000 0.238 145 R C 2.470 178.778 176.300 0.014 0.000 1.136 145 R CA 1.681 57.789 56.100 0.013 0.000 0.959 145 R CB -0.251 30.054 30.300 0.008 0.000 0.856 145 R HN 0.633 nan 8.270 nan 0.000 0.437 146 Q N 1.064 120.872 119.800 0.014 0.000 2.123 146 Q HA -0.035 4.304 4.340 -0.001 0.000 0.199 146 Q C 1.911 177.920 176.000 0.016 0.000 0.966 146 Q CA 1.300 57.111 55.803 0.013 0.000 0.845 146 Q CB -0.123 28.622 28.738 0.011 0.000 0.907 146 Q HN 0.327 nan 8.270 nan 0.000 0.439 147 L N -0.830 120.406 121.223 0.021 0.000 2.141 147 L HA -0.125 4.214 4.340 -0.001 0.000 0.209 147 L C 2.152 179.037 176.870 0.026 0.000 1.094 147 L CA 0.585 55.441 54.840 0.026 0.000 0.763 147 L CB -0.343 41.736 42.059 0.034 0.000 0.908 147 L HN 0.106 nan 8.230 nan 0.000 0.437 148 V N -0.084 119.845 119.914 0.024 0.000 2.358 148 V HA -0.254 3.866 4.120 -0.001 0.000 0.246 148 V C 2.369 178.474 176.094 0.018 0.000 1.047 148 V CA 1.642 63.956 62.300 0.022 0.000 1.035 148 V CB -0.416 31.418 31.823 0.019 0.000 0.658 148 V HN 0.419 nan 8.190 nan 0.000 0.452 149 K N -0.131 120.278 120.400 0.015 0.000 2.211 149 K HA -0.027 4.293 4.320 -0.001 0.000 0.203 149 K C 1.745 178.352 176.600 0.012 0.000 1.050 149 K CA 1.012 57.306 56.287 0.012 0.000 0.945 149 K CB -0.158 32.347 32.500 0.009 0.000 0.732 149 K HN 0.385 nan 8.250 nan 0.000 0.451 150 L N -0.215 121.017 121.223 0.015 0.000 2.599 150 L HA 0.078 4.417 4.340 -0.001 0.000 0.230 150 L C 0.970 177.851 176.870 0.017 0.000 1.141 150 L CA 0.312 55.161 54.840 0.015 0.000 0.877 150 L CB 0.034 42.102 42.059 0.015 0.000 1.009 150 L HN 0.442 nan 8.230 nan 0.000 0.447 151 G N -0.314 108.497 108.800 0.019 0.000 2.144 151 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.218 151 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.218 151 G C 0.343 175.260 174.900 0.027 0.000 0.988 151 G CA -0.239 44.873 45.100 0.021 0.000 0.659 151 G HN 0.509 nan 8.290 nan 0.000 0.522 152 G N -1.020 107.799 108.800 0.032 0.000 2.597 152 G HA2 0.674 4.634 3.960 -0.001 0.000 0.317 152 G HA3 0.674 4.634 3.960 -0.001 0.000 0.317 152 G C -0.332 174.598 174.900 0.050 0.000 1.230 152 G CA -0.608 44.518 45.100 0.044 0.000 0.996 152 G HN 0.537 nan 8.290 nan 0.000 0.490 153 R N 1.316 121.861 120.500 0.075 0.000 2.335 153 R HA 0.341 4.680 4.340 -0.001 0.000 0.302 153 R C -2.487 173.883 176.300 0.116 0.000 1.147 153 R CA -1.663 54.482 56.100 0.074 0.000 1.111 153 R CB 1.524 31.857 30.300 0.056 0.000 1.122 153 R HN 0.320 nan 8.270 nan 0.000 0.557 154 P HA 0.057 nan 4.420 nan 0.000 0.276 154 P C -1.194 176.177 177.300 0.120 0.000 1.230 154 P CA 0.031 63.196 63.100 0.108 0.000 0.776 154 P CB 1.267 33.014 31.700 0.078 0.000 0.888 155 E N 2.982 123.274 120.200 0.153 0.000 2.244 155 E HA 0.158 4.508 4.350 -0.001 0.000 0.260 155 E C -1.116 175.559 176.600 0.125 0.000 0.884 155 E CA -0.989 55.488 56.400 0.128 0.000 0.777 155 E CB 0.783 30.552 29.700 0.115 0.000 1.197 155 E HN 0.344 nan 8.360 nan 0.000 0.416 156 Y N 4.467 124.789 120.300 0.037 0.000 2.721 156 Y HA 0.009 4.559 4.550 -0.001 0.000 0.329 156 Y C -0.034 175.885 175.900 0.031 0.000 1.211 156 Y CA 0.102 58.220 58.100 0.030 0.000 1.512 156 Y CB 0.447 38.919 38.460 0.020 0.000 1.249 156 Y HN 0.494 nan 8.280 nan 0.000 0.549 157 R N 6.814 126.981 120.500 -0.555 0.000 2.351 157 R HA 0.075 4.415 4.340 -0.001 0.000 0.321 157 R C -0.353 175.328 176.300 -1.032 0.000 1.182 157 R CA -0.146 55.628 56.100 -0.544 0.000 1.011 157 R CB -0.064 30.094 30.300 -0.237 0.000 1.048 157 R HN 0.812 nan 8.270 nan 0.000 0.490 158 Q N 1.691 120.932 119.800 -0.932 0.000 2.315 158 Q HA 0.040 4.380 4.340 -0.001 0.000 0.289 158 Q C 1.032 176.893 176.000 -0.232 0.000 1.044 158 Q CA 1.080 56.508 55.803 -0.626 0.000 0.920 158 Q CB 0.707 29.336 28.738 -0.182 0.000 1.214 158 Q HN 0.950 nan 8.270 nan 0.000 0.392 159 G N 1.256 110.043 108.800 -0.022 0.000 2.155 159 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.257 159 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.257 159 G C -0.087 174.820 174.900 0.012 0.000 0.983 159 G CA 0.184 45.300 45.100 0.028 0.000 0.676 159 G HN 0.443 nan 8.290 nan 0.000 0.528 160 V N -0.447 119.462 119.914 -0.007 0.000 2.680 160 V HA 0.835 4.954 4.120 -0.001 0.000 0.309 160 V C 0.016 176.146 176.094 0.059 0.000 1.052 160 V CA -0.484 61.820 62.300 0.008 0.000 0.908 160 V CB 2.002 33.806 31.823 -0.032 0.000 1.001 160 V HN 0.606 nan 8.190 nan 0.000 0.431 161 V N 3.658 123.606 119.914 0.056 0.000 2.962 161 V HA 0.775 4.895 4.120 -0.001 0.000 0.313 161 V C 0.208 176.333 176.094 0.050 0.000 1.099 161 V CA 0.017 62.357 62.300 0.066 0.000 0.971 161 V CB 2.874 34.734 31.823 0.061 0.000 1.028 161 V HN 1.105 nan 8.190 nan 0.000 0.430 162 T N 0.919 115.504 114.554 0.052 0.000 2.847 162 T HA 0.305 4.655 4.350 -0.001 0.000 0.279 162 T C 0.818 175.540 174.700 0.038 0.000 0.984 162 T CA 0.357 62.484 62.100 0.045 0.000 0.988 162 T CB 1.071 69.968 68.868 0.048 0.000 1.040 162 T HN 0.896 nan 8.240 nan 0.000 0.528 163 D N -0.083 120.337 120.400 0.035 0.000 2.351 163 D HA -0.119 4.521 4.640 -0.001 0.000 0.216 163 D C 1.124 177.439 176.300 0.026 0.000 0.968 163 D CA 0.664 54.681 54.000 0.029 0.000 0.899 163 D CB -0.389 40.427 40.800 0.028 0.000 0.907 163 D HN 0.486 nan 8.370 nan 0.000 0.514 164 N N -0.096 118.621 118.700 0.028 0.000 2.322 164 N HA 0.136 4.875 4.740 -0.001 0.000 0.194 164 N C 1.272 176.797 175.510 0.025 0.000 1.126 164 N CA 0.739 53.804 53.050 0.024 0.000 0.845 164 N CB 0.914 39.415 38.487 0.023 0.000 0.976 164 N HN 0.436 nan 8.380 nan 0.000 0.475 165 G N 0.996 109.813 108.800 0.029 0.000 2.143 165 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.248 165 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.248 165 G C -0.002 174.919 174.900 0.036 0.000 0.991 165 G CA -0.134 44.984 45.100 0.030 0.000 0.689 165 G HN 0.289 nan 8.290 nan 0.000 0.522 166 N N -0.775 117.950 118.700 0.042 0.000 2.502 166 N HA 0.711 5.450 4.740 -0.001 0.000 0.280 166 N C 0.573 176.128 175.510 0.074 0.000 1.223 166 N CA 0.192 53.271 53.050 0.049 0.000 0.966 166 N CB 1.963 40.475 38.487 0.043 0.000 1.203 166 N HN 0.693 nan 8.380 nan 0.000 0.565 167 V N -2.040 117.928 119.914 0.092 0.000 3.093 167 V HA 0.688 4.807 4.120 -0.001 0.000 0.320 167 V C -0.017 176.158 176.094 0.136 0.000 1.093 167 V CA -0.791 61.601 62.300 0.154 0.000 1.016 167 V CB 1.205 33.160 31.823 0.220 0.000 1.096 167 V HN 0.451 nan 8.190 nan 0.000 0.452 168 I N 1.615 122.276 120.570 0.153 0.000 2.509 168 I HA 0.489 4.659 4.170 -0.001 0.000 0.293 168 I C -0.867 175.321 176.117 0.120 0.000 1.020 168 I CA -0.526 60.835 61.300 0.102 0.000 1.088 168 I CB 1.990 40.021 38.000 0.053 0.000 1.267 168 I HN 0.432 nan 8.210 nan 0.000 0.430 169 L N 5.273 126.556 121.223 0.100 0.000 2.319 169 L HA 0.426 4.765 4.340 -0.001 0.000 0.281 169 L C -0.938 175.967 176.870 0.058 0.000 1.005 169 L CA -0.653 54.248 54.840 0.101 0.000 0.828 169 L CB 1.407 43.526 42.059 0.100 0.000 1.227 169 L HN 0.487 nan 8.230 nan 0.000 0.415 170 D N 3.452 123.875 120.400 0.038 0.000 2.274 170 D HA 0.231 4.870 4.640 -0.001 0.000 0.239 170 D C -0.357 175.929 176.300 -0.023 0.000 1.104 170 D CA -0.171 53.808 54.000 -0.035 0.000 0.840 170 D CB 2.704 43.440 40.800 -0.106 0.000 1.100 170 D HN 0.063 nan 8.370 nan 0.000 0.477 171 V N 4.615 124.498 119.914 -0.053 0.000 2.385 171 V HA 0.120 4.240 4.120 -0.001 0.000 0.269 171 V C 0.591 176.639 176.094 -0.077 0.000 1.043 171 V CA -0.531 61.770 62.300 0.000 0.000 0.906 171 V CB 0.605 32.442 31.823 0.024 0.000 0.995 171 V HN 0.444 nan 8.190 nan 0.000 0.467 172 H N 2.758 121.819 119.070 -0.015 0.000 2.508 172 H HA 0.627 5.182 4.556 -0.001 0.000 0.344 172 H C 0.773 176.096 175.328 -0.007 0.000 1.192 172 H CA 0.466 56.500 56.048 -0.024 0.000 1.290 172 H CB 1.933 31.672 29.762 -0.037 0.000 1.571 172 H HN 0.947 nan 8.280 nan 0.000 0.555 176 I N 4.622 125.210 120.570 0.030 0.000 2.278 176 I HA 0.054 4.223 4.170 -0.001 0.000 0.300 176 I C 1.433 177.568 176.117 0.029 0.000 1.174 176 I CA 0.103 61.420 61.300 0.028 0.000 1.347 176 I CB 0.004 38.023 38.000 0.032 0.000 1.473 176 I HN 0.515 nan 8.210 nan 0.000 0.595 177 L N 2.995 124.233 121.223 0.024 0.000 2.156 177 L HA -0.002 4.338 4.340 -0.001 0.000 0.208 177 L C 0.855 177.734 176.870 0.015 0.000 1.095 177 L CA 1.031 55.886 54.840 0.026 0.000 0.770 177 L CB -0.199 41.872 42.059 0.020 0.000 0.914 177 L HN 0.562 nan 8.230 nan 0.000 0.439 178 D N -0.764 119.639 120.400 0.004 0.000 2.441 178 D HA 0.195 4.835 4.640 -0.001 0.000 0.287 178 D C -1.853 174.441 176.300 -0.011 0.000 1.198 178 D CA -1.828 52.162 54.000 -0.016 0.000 0.894 178 D CB 1.264 42.053 40.800 -0.019 0.000 1.070 178 D HN -0.148 nan 8.370 nan 0.000 0.499 179 P HA -0.096 nan 4.420 nan 0.000 0.216 179 P C 1.730 179.026 177.300 -0.007 0.000 1.150 179 P CA 0.839 63.941 63.100 0.004 0.000 0.843 179 P CB 0.517 32.226 31.700 0.014 0.000 0.787 180 I N -1.371 119.184 120.570 -0.024 0.000 2.202 180 I HA -0.167 4.003 4.170 -0.001 0.000 0.242 180 I C 1.530 177.634 176.117 -0.022 0.000 1.091 180 I CA 0.367 61.650 61.300 -0.027 0.000 1.368 180 I CB -0.834 37.142 38.000 -0.040 0.000 1.058 180 I HN -0.069 nan 8.210 nan 0.000 0.410 184 N N 1.521 120.211 118.700 -0.017 0.000 2.142 184 N HA -0.068 4.671 4.740 -0.001 0.000 0.186 184 N C 1.649 177.152 175.510 -0.012 0.000 1.023 184 N CA 1.650 54.690 53.050 -0.018 0.000 0.852 184 N CB -0.341 38.135 38.487 -0.019 0.000 0.998 184 N HN 0.306 nan 8.380 nan 0.000 0.424 185 A N 1.069 123.884 122.820 -0.007 0.000 1.902 185 A HA -0.046 4.274 4.320 -0.001 0.000 0.217 185 A C 2.278 179.862 177.584 -0.000 0.000 1.181 185 A CA 0.942 52.977 52.037 -0.003 0.000 0.623 185 A CB -0.563 18.437 19.000 0.001 0.000 0.818 185 A HN 0.224 nan 8.150 nan 0.000 0.443 186 I N -0.676 119.895 120.570 0.002 0.000 2.406 186 I HA -0.183 3.986 4.170 -0.001 0.000 0.249 186 I C 2.036 178.153 176.117 0.000 0.000 1.122 186 I CA 1.129 62.432 61.300 0.005 0.000 1.431 186 I CB -0.477 37.530 38.000 0.012 0.000 1.087 186 I HN 0.387 nan 8.210 nan 0.000 0.424 187 N N 0.839 119.534 118.700 -0.008 0.000 2.364 187 N HA -0.098 4.641 4.740 -0.001 0.000 0.183 187 N C 1.743 177.246 175.510 -0.011 0.000 1.022 187 N CA 0.807 53.848 53.050 -0.014 0.000 0.883 187 N CB 0.007 38.479 38.487 -0.026 0.000 0.965 187 N HN 0.311 nan 8.380 nan 0.000 0.438 188 A N 0.479 123.294 122.820 -0.008 0.000 2.167 188 A HA 0.056 4.375 4.320 -0.001 0.000 0.214 188 A C 0.481 178.063 177.584 -0.004 0.000 1.151 188 A CA 0.253 52.286 52.037 -0.007 0.000 0.735 188 A CB 0.078 19.074 19.000 -0.007 0.000 0.802 188 A HN 0.091 nan 8.150 nan 0.000 0.467 189 I N 1.246 121.815 120.570 -0.001 0.000 2.452 189 I HA 0.197 4.366 4.170 -0.001 0.000 0.287 189 I C -2.585 173.533 176.117 0.002 0.000 1.079 189 I CA -2.946 58.355 61.300 0.002 0.000 1.387 189 I CB 0.014 38.018 38.000 0.006 0.000 1.404 189 I HN -0.040 nan 8.210 nan 0.000 0.522 190 P HA 0.250 nan 4.420 nan 0.000 0.267 190 P C 0.872 178.174 177.300 0.003 0.000 1.205 190 P CA 0.535 63.635 63.100 0.000 0.000 0.765 190 P CB 0.798 32.498 31.700 -0.001 0.000 0.828 191 G N 1.427 110.229 108.800 0.003 0.000 2.278 191 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.210 191 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.210 191 G C 0.009 174.915 174.900 0.010 0.000 1.000 191 G CA -0.363 44.740 45.100 0.006 0.000 0.635 191 G HN 0.517 nan 8.290 nan 0.000 0.495 192 V N 1.873 121.792 119.914 0.009 0.000 2.488 192 V HA 0.404 4.523 4.120 -0.001 0.000 0.277 192 V C 1.644 177.743 176.094 0.007 0.000 1.046 192 V CA 0.371 62.678 62.300 0.012 0.000 0.986 192 V CB 1.539 33.368 31.823 0.010 0.000 0.989 192 V HN 0.179 nan 8.190 nan 0.000 0.475 193 V N 3.860 123.781 119.914 0.012 0.000 2.436 193 V HA 0.123 4.243 4.120 -0.001 0.000 0.240 193 V C 0.780 176.874 176.094 -0.000 0.000 1.040 193 V CA 1.226 63.530 62.300 0.007 0.000 1.052 193 V CB 0.349 32.180 31.823 0.014 0.000 0.707 193 V HN 0.921 nan 8.190 nan 0.000 0.469 194 T N -0.314 114.246 114.554 0.008 0.000 2.956 194 T HA 0.550 4.899 4.350 -0.001 0.000 0.312 194 T C -1.385 173.327 174.700 0.020 0.000 1.151 194 T CA -0.215 61.885 62.100 0.000 0.000 1.024 194 T CB 2.661 71.533 68.868 0.006 0.000 1.140 194 T HN 0.017 nan 8.240 nan 0.000 0.473 195 V N 1.700 121.619 119.914 0.009 0.000 2.555 195 V HA 0.742 4.861 4.120 -0.001 0.000 0.302 195 V C 1.034 177.173 176.094 0.076 0.000 1.038 195 V CA -0.239 62.084 62.300 0.038 0.000 0.887 195 V CB 1.613 33.450 31.823 0.023 0.000 0.991 195 V HN 1.099 nan 8.190 nan 0.000 0.434 196 G N 6.131 115.009 108.800 0.131 0.000 3.135 196 G HA2 0.095 4.055 3.960 -0.001 0.000 0.208 196 G HA3 0.095 4.055 3.960 -0.001 0.000 0.208 196 G C 0.233 175.303 174.900 0.282 0.000 1.212 196 G CA 0.007 45.248 45.100 0.233 0.000 0.928 196 G HN 0.558 nan 8.290 nan 0.000 0.500 197 L N 0.585 121.928 121.223 0.200 0.000 2.265 197 L HA 0.413 4.753 4.340 -0.001 0.000 0.289 197 L C -0.683 176.312 176.870 0.210 0.000 1.033 197 L CA -0.902 54.048 54.840 0.183 0.000 0.814 197 L CB 1.271 43.376 42.059 0.077 0.000 1.203 197 L HN -0.031 nan 8.230 nan 0.000 0.423 198 F N 3.006 122.921 119.950 -0.058 0.000 2.318 198 F HA 0.374 4.901 4.527 -0.001 0.000 0.356 198 F C 0.764 176.504 175.800 -0.100 0.000 1.109 198 F CA -0.364 57.584 58.000 -0.087 0.000 1.234 198 F CB 0.887 39.794 39.000 -0.155 0.000 1.545 198 F HN 0.518 nan 8.300 nan 0.000 0.534 199 A N 1.712 124.554 122.820 0.037 0.000 1.988 199 A HA 0.070 4.390 4.320 -0.001 0.000 0.198 199 A C 1.803 179.374 177.584 -0.021 0.000 1.507 199 A CA 0.262 52.302 52.037 0.006 0.000 0.901 199 A CB -0.197 18.804 19.000 0.002 0.000 1.007 199 A HN 0.504 nan 8.150 nan 0.000 0.502 200 N N -0.733 117.943 118.700 -0.040 0.000 2.223 200 N HA -0.070 4.669 4.740 -0.001 0.000 0.185 200 N C 0.880 176.368 175.510 -0.037 0.000 1.016 200 N CA 0.760 53.785 53.050 -0.043 0.000 0.863 200 N CB 0.132 38.587 38.487 -0.054 0.000 0.983 200 N HN 0.096 nan 8.380 nan 0.000 0.429 201 R N 0.810 121.284 120.500 -0.044 0.000 2.472 201 R HA 0.317 4.657 4.340 -0.001 0.000 0.294 201 R C -0.619 175.679 176.300 -0.002 0.000 1.243 201 R CA -0.214 55.875 56.100 -0.019 0.000 1.023 201 R CB 0.525 30.809 30.300 -0.028 0.000 1.157 201 R HN 0.114 nan 8.270 nan 0.000 0.530 202 G N 1.309 110.092 108.800 -0.029 0.000 2.736 202 G HA2 0.600 4.559 3.960 -0.001 0.000 0.229 202 G HA3 0.600 4.559 3.960 -0.001 0.000 0.229 202 G C -0.890 173.869 174.900 -0.233 0.000 1.380 202 G CA -0.303 44.730 45.100 -0.113 0.000 1.040 202 G HN 0.586 nan 8.290 nan 0.000 0.568 203 A N -0.892 121.742 122.820 -0.309 0.000 2.340 203 A HA 0.502 4.821 4.320 -0.001 0.000 0.268 203 A C 0.531 178.088 177.584 -0.044 0.000 1.100 203 A CA -0.229 51.666 52.037 -0.238 0.000 0.803 203 A CB 0.520 19.382 19.000 -0.230 0.000 1.043 203 A HN 0.538 nan 8.150 nan 0.000 0.488 204 D N 0.076 120.498 120.400 0.037 0.000 2.324 204 D HA 0.169 4.808 4.640 -0.001 0.000 0.212 204 D C -0.191 176.092 176.300 -0.028 0.000 0.984 204 D CA 1.144 55.153 54.000 0.015 0.000 0.885 204 D CB 0.669 41.492 40.800 0.037 0.000 0.996 204 D HN 0.254 nan 8.370 nan 0.000 0.505 205 V N 0.573 120.448 119.914 -0.065 0.000 2.888 205 V HA 0.639 4.759 4.120 -0.001 0.000 0.309 205 V C -0.970 175.062 176.094 -0.103 0.000 1.114 205 V CA -1.040 61.183 62.300 -0.129 0.000 0.940 205 V CB 2.153 33.763 31.823 -0.355 0.000 1.021 205 V HN 0.076 nan 8.190 nan 0.000 0.426 206 A N 4.757 127.531 122.820 -0.076 0.000 2.335 206 A HA 0.884 5.203 4.320 -0.001 0.000 0.304 206 A C -1.111 176.447 177.584 -0.043 0.000 1.118 206 A CA -0.450 51.552 52.037 -0.057 0.000 0.757 206 A CB 0.953 19.925 19.000 -0.047 0.000 1.188 206 A HN 0.791 nan 8.150 nan 0.000 0.460 207 L N 4.407 125.604 121.223 -0.043 0.000 2.277 207 L HA 0.402 4.741 4.340 -0.001 0.000 0.284 207 L C -0.782 176.083 176.870 -0.008 0.000 1.028 207 L CA -0.503 54.332 54.840 -0.008 0.000 0.835 207 L CB 0.901 42.962 42.059 0.004 0.000 1.215 207 L HN 0.503 nan 8.230 nan 0.000 0.425 208 I N 2.791 123.360 120.570 -0.002 0.000 2.321 208 I HA 0.299 4.469 4.170 -0.001 0.000 0.291 208 I C 0.942 177.061 176.117 0.004 0.000 0.998 208 I CA -0.159 61.138 61.300 -0.005 0.000 1.227 208 I CB 1.381 39.374 38.000 -0.010 0.000 1.368 208 I HN 0.503 nan 8.210 nan 0.000 0.466 209 G N 4.685 113.487 108.800 0.004 0.000 2.403 209 G HA2 0.509 4.469 3.960 -0.001 0.000 0.259 209 G HA3 0.509 4.469 3.960 -0.001 0.000 0.259 209 G C 0.039 174.941 174.900 0.003 0.000 1.244 209 G CA -0.024 45.081 45.100 0.007 0.000 0.849 209 G HN 0.731 nan 8.290 nan 0.000 0.532 210 T N -0.111 114.444 114.554 0.003 0.000 2.864 210 T HA 0.556 4.906 4.350 -0.001 0.000 0.299 210 T C -2.227 172.472 174.700 -0.001 0.000 1.166 210 T CA -1.442 60.658 62.100 0.000 0.000 1.007 210 T CB 2.264 71.132 68.868 -0.000 0.000 1.219 210 T HN 0.095 nan 8.240 nan 0.000 0.506 211 P HA -0.031 nan 4.420 nan 0.000 0.219 211 P C 0.631 177.928 177.300 -0.005 0.000 1.146 211 P CA 1.079 64.176 63.100 -0.004 0.000 0.808 211 P CB -0.011 31.687 31.700 -0.004 0.000 0.779 212 D N -1.580 118.819 120.400 -0.003 0.000 2.491 212 D HA 0.296 4.935 4.640 -0.001 0.000 0.228 212 D C 0.859 177.158 176.300 -0.001 0.000 1.183 212 D CA -0.072 53.926 54.000 -0.003 0.000 0.827 212 D CB -0.065 40.734 40.800 -0.002 0.000 0.989 212 D HN 0.126 nan 8.370 nan 0.000 0.494 213 G N -0.356 108.443 108.800 -0.001 0.000 2.541 213 G HA2 -0.125 3.835 3.960 -0.001 0.000 0.686 213 G HA3 -0.125 3.835 3.960 -0.001 0.000 0.686 213 G C -0.845 174.061 174.900 0.010 0.000 1.286 213 G CA -0.644 44.458 45.100 0.004 0.000 0.894 213 G HN 0.149 nan 8.290 nan 0.000 0.575 214 V N 1.224 121.150 119.914 0.019 0.000 2.508 214 V HA 0.387 4.506 4.120 -0.001 0.000 0.281 214 V C 0.996 177.107 176.094 0.029 0.000 1.041 214 V CA 0.425 62.742 62.300 0.028 0.000 1.016 214 V CB 1.288 33.140 31.823 0.047 0.000 0.984 214 V HN 0.801 nan 8.190 nan 0.000 0.478 215 K N 3.208 123.621 120.400 0.022 0.000 2.227 215 K HA 0.369 4.688 4.320 -0.001 0.000 0.280 215 K C -0.177 176.439 176.600 0.027 0.000 1.041 215 K CA -0.292 56.007 56.287 0.020 0.000 0.905 215 K CB 1.149 33.654 32.500 0.008 0.000 1.068 215 K HN 0.729 nan 8.250 nan 0.000 0.470 216 T N 5.535 120.112 114.554 0.038 0.000 2.743 216 T HA 0.411 4.760 4.350 -0.001 0.000 0.292 216 T C -0.378 174.341 174.700 0.031 0.000 0.972 216 T CA -0.696 61.434 62.100 0.051 0.000 0.967 216 T CB 0.080 69.006 68.868 0.096 0.000 0.926 216 T HN 0.489 nan 8.240 nan 0.000 0.459 217 I N 6.523 127.100 120.570 0.012 0.000 2.354 217 I HA 0.367 4.536 4.170 -0.001 0.000 0.286 217 I C 0.163 176.279 176.117 -0.002 0.000 1.007 217 I CA -1.171 60.129 61.300 0.000 0.000 1.167 217 I CB 1.636 39.626 38.000 -0.017 0.000 1.320 217 I HN 0.438 nan 8.210 nan 0.000 0.458 218 V N 3.560 123.481 119.914 0.011 0.000 2.481 218 V HA 0.454 4.574 4.120 -0.001 0.000 0.286 218 V C 0.336 176.435 176.094 0.008 0.000 1.042 218 V CA -0.862 61.446 62.300 0.014 0.000 0.928 218 V CB 1.386 33.231 31.823 0.038 0.000 0.986 218 V HN 0.791 nan 8.190 nan 0.000 0.462 219 K N 0.000 120.403 120.400 0.005 0.000 2.780 219 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 219 K CA 0.000 56.293 56.287 0.010 0.000 0.838 219 K CB 0.000 32.507 32.500 0.011 0.000 1.064 219 K HN 0.000 nan 8.250 nan 0.000 0.543