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 2xai_1_A DATA FIRST_RESID 37 DATA SEQUENCE WSPMHEAAIH GHQLSLRNLI SQGWAVNIIT ADHVSPLHEA CLGGHLSCVK DATA SEQUENCE ILLKHGAQVN GVTADWHTPL FNACVSGSWD CVNLLLQHGA SVQPESDLAS DATA SEQUENCE PIHEAARRGH VECVNSLIAY GGNIDHKISH LGTPLYLACE NQQRACVKKL DATA SEQUENCE LESGADVNQG KGQDSPLHAV ARTASEELAC LLMDFGADTQ AKNAEGKRPV DATA SEQUENCE ELVPPESPLA QLFLERXGPP SLMQLCRLRI RKCFGIQQHH KITKLVLPED DATA SEQUENCE LKQFLLHL 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 37 W HA 0.000 nan 4.660 nan 0.000 0.303 37 W C 0.000 176.534 176.519 0.025 0.000 1.175 37 W CA 0.000 57.351 57.345 0.010 0.000 1.226 37 W CB 0.000 29.470 29.460 0.017 0.000 1.126 38 S N 7.112 122.485 115.700 -0.544 0.000 2.429 38 S HA 0.471 4.942 4.470 0.001 0.000 0.302 38 S C -1.508 172.391 174.600 -1.169 0.000 1.115 38 S CA -1.326 56.491 58.200 -0.638 0.000 1.095 38 S CB 1.634 64.771 63.200 -0.106 0.000 0.987 38 S HN 0.336 nan 8.310 nan 0.000 0.474 39 P HA -0.115 nan 4.420 nan 0.000 0.216 39 P C 1.329 178.182 177.300 -0.746 0.000 1.150 39 P CA 0.977 63.309 63.100 -1.280 0.000 0.843 39 P CB 0.095 31.004 31.700 -1.319 0.000 0.787 40 M N -2.057 117.133 119.600 -0.684 0.000 2.156 40 M HA -0.102 4.379 4.480 0.001 0.000 0.264 40 M C 1.893 177.984 176.300 -0.348 0.000 1.067 40 M CA 1.903 56.937 55.300 -0.443 0.000 1.131 40 M CB -0.985 31.408 32.600 -0.345 0.000 1.368 40 M HN -0.082 nan 8.290 nan 0.000 0.416 41 H N -0.956 117.930 119.070 -0.307 0.000 2.353 41 H HA -0.142 4.415 4.556 0.001 0.000 0.300 41 H C 1.956 177.149 175.328 -0.224 0.000 1.090 41 H CA 1.993 57.908 56.048 -0.222 0.000 1.327 41 H CB -0.103 29.538 29.762 -0.202 0.000 1.383 41 H HN 0.410 nan 8.280 nan 0.000 0.508 42 E N 0.597 120.698 120.200 -0.166 0.000 2.077 42 E HA -0.147 4.204 4.350 0.001 0.000 0.193 42 E C 2.215 178.800 176.600 -0.026 0.000 0.989 42 E CA 1.270 57.620 56.400 -0.084 0.000 0.800 42 E CB -0.274 29.370 29.700 -0.094 0.000 0.746 42 E HN 0.462 nan 8.360 nan 0.000 0.452 43 A N 0.478 123.248 122.820 -0.083 0.000 1.929 43 A HA 0.124 4.445 4.320 0.001 0.000 0.216 43 A C 2.403 179.906 177.584 -0.134 0.000 1.176 43 A CA 1.572 53.589 52.037 -0.034 0.000 0.628 43 A CB -0.834 18.139 19.000 -0.046 0.000 0.816 43 A HN 0.366 nan 8.150 nan 0.000 0.444 44 A N -0.053 122.677 122.820 -0.150 0.000 1.972 44 A HA -0.080 4.241 4.320 0.001 0.000 0.219 44 A C 2.085 179.592 177.584 -0.128 0.000 1.169 44 A CA 1.455 53.413 52.037 -0.131 0.000 0.635 44 A CB -0.566 18.354 19.000 -0.134 0.000 0.810 44 A HN 0.493 nan 8.150 nan 0.000 0.446 45 I N -1.103 119.340 120.570 -0.212 0.000 2.226 45 I HA -0.210 3.961 4.170 0.001 0.000 0.245 45 I C 1.801 177.699 176.117 -0.364 0.000 1.100 45 I CA 1.161 62.282 61.300 -0.298 0.000 1.374 45 I CB -0.273 37.419 38.000 -0.512 0.000 1.057 45 I HN 0.417 nan 8.210 nan 0.000 0.413 46 H N 0.157 119.029 119.070 -0.330 0.000 2.551 46 H HA 0.226 4.782 4.556 0.001 0.000 0.271 46 H C 1.474 176.264 175.328 -0.898 0.000 0.984 46 H CA 0.821 56.541 56.048 -0.548 0.000 1.164 46 H CB 0.396 29.676 29.762 -0.804 0.000 1.437 46 H HN 0.445 nan 8.280 nan 0.000 0.550 47 G N 1.366 109.586 108.800 -0.966 0.000 2.147 47 G HA2 -0.279 3.681 3.960 0.001 0.000 0.244 47 G HA3 -0.279 3.681 3.960 0.001 0.000 0.244 47 G C -0.234 174.478 174.900 -0.315 0.000 1.005 47 G CA -0.140 44.358 45.100 -1.004 0.000 0.713 47 G HN 0.630 nan 8.290 nan 0.000 0.515 48 H N 1.138 120.100 119.070 -0.180 0.000 3.092 48 H HA 0.172 4.729 4.556 0.001 0.000 0.263 48 H C 2.047 177.325 175.328 -0.084 0.000 1.611 48 H CA 0.068 56.058 56.048 -0.096 0.000 1.457 48 H CB 0.663 30.392 29.762 -0.054 0.000 1.731 48 H HN 0.464 nan 8.280 nan 0.000 0.532 49 Q N 3.022 122.845 119.800 0.039 0.000 2.226 49 Q HA -0.140 4.201 4.340 0.001 0.000 0.204 49 Q C 1.272 177.279 176.000 0.011 0.000 0.975 49 Q CA 1.267 57.078 55.803 0.012 0.000 0.866 49 Q CB -0.054 28.689 28.738 0.009 0.000 0.915 49 Q HN 0.652 nan 8.270 nan 0.000 0.440 50 L N 0.928 122.157 121.223 0.010 0.000 2.023 50 L HA -0.110 4.230 4.340 0.001 0.000 0.205 50 L C 2.672 179.533 176.870 -0.015 0.000 1.073 50 L CA 1.349 56.184 54.840 -0.008 0.000 0.745 50 L CB -0.540 41.504 42.059 -0.026 0.000 0.900 50 L HN 0.147 nan 8.230 nan 0.000 0.435 51 S N 0.193 115.885 115.700 -0.014 0.000 2.374 51 S HA -0.213 4.258 4.470 0.001 0.000 0.227 51 S C 1.964 176.539 174.600 -0.042 0.000 1.037 51 S CA 1.407 59.593 58.200 -0.024 0.000 1.024 51 S CB -0.381 62.823 63.200 0.007 0.000 0.861 51 S HN 0.242 nan 8.310 nan 0.000 0.456 52 L N 1.137 122.341 121.223 -0.031 0.000 1.994 52 L HA -0.193 4.148 4.340 0.001 0.000 0.208 52 L C 3.160 179.997 176.870 -0.055 0.000 1.071 52 L CA 1.750 56.554 54.840 -0.061 0.000 0.745 52 L CB -0.608 41.422 42.059 -0.049 0.000 0.892 52 L HN 0.378 nan 8.230 nan 0.000 0.431 53 R N 0.012 120.496 120.500 -0.026 0.000 2.091 53 R HA -0.214 4.126 4.340 0.001 0.000 0.238 53 R C 1.831 178.115 176.300 -0.026 0.000 1.136 53 R CA 2.000 58.088 56.100 -0.020 0.000 0.959 53 R CB -1.907 28.399 30.300 0.011 0.000 0.856 53 R HN 0.534 nan 8.270 nan 0.000 0.437 54 N N 0.480 119.170 118.700 -0.016 0.000 2.018 54 N HA -0.116 4.625 4.740 0.001 0.000 0.196 54 N C 2.017 177.540 175.510 0.021 0.000 1.043 54 N CA 1.965 55.016 53.050 0.001 0.000 0.856 54 N CB -0.188 38.297 38.487 -0.003 0.000 1.042 54 N HN 0.439 nan 8.380 nan 0.000 0.423 55 L N 1.111 122.325 121.223 -0.017 0.000 2.042 55 L HA -0.135 4.205 4.340 0.001 0.000 0.210 55 L C 2.374 179.332 176.870 0.147 0.000 1.076 55 L CA 0.873 55.725 54.840 0.020 0.000 0.749 55 L CB -0.367 41.538 42.059 -0.256 0.000 0.893 55 L HN 0.168 nan 8.230 nan 0.000 0.432 56 I N -0.310 120.262 120.570 0.002 0.000 2.286 56 I HA -0.270 3.900 4.170 0.001 0.000 0.248 56 I C 2.704 178.787 176.117 -0.056 0.000 1.115 56 I CA 1.591 62.847 61.300 -0.074 0.000 1.392 56 I CB -0.198 37.626 38.000 -0.293 0.000 1.065 56 I HN 0.368 nan 8.210 nan 0.000 0.418 57 S N -0.093 115.593 115.700 -0.023 0.000 2.461 57 S HA -0.132 4.339 4.470 0.001 0.000 0.228 57 S C 1.757 176.375 174.600 0.031 0.000 1.005 57 S CA 0.410 58.607 58.200 -0.004 0.000 0.942 57 S CB -0.239 62.965 63.200 0.005 0.000 0.776 57 S HN 0.494 nan 8.310 nan 0.000 0.514 58 Q N 0.601 120.452 119.800 0.085 0.000 2.435 58 Q HA 0.284 4.624 4.340 0.001 0.000 0.207 58 Q C 1.345 177.364 176.000 0.031 0.000 0.956 58 Q CA 0.468 56.330 55.803 0.098 0.000 0.917 58 Q CB 0.006 28.869 28.738 0.210 0.000 0.997 58 Q HN 0.813 nan 8.270 nan 0.000 0.497 59 G N -0.391 108.431 108.800 0.035 0.000 2.184 59 G HA2 -0.194 3.767 3.960 0.001 0.000 0.206 59 G HA3 -0.194 3.767 3.960 0.001 0.000 0.206 59 G C -0.551 174.314 174.900 -0.059 0.000 0.995 59 G CA -0.688 44.387 45.100 -0.041 0.000 0.651 59 G HN 0.228 nan 8.290 nan 0.000 0.511 60 W N 1.378 122.645 121.300 -0.055 0.000 2.257 60 W HA 0.537 5.198 4.660 0.001 0.000 0.337 60 W C 0.938 177.414 176.519 -0.071 0.000 1.321 60 W CA 0.664 57.973 57.345 -0.059 0.000 1.267 60 W CB 0.598 30.016 29.460 -0.069 0.000 1.187 60 W HN 0.558 nan 8.180 nan 0.000 0.565 61 A N 2.706 125.631 122.820 0.176 0.000 2.371 61 A HA 0.326 4.647 4.320 0.001 0.000 0.257 61 A C 0.553 178.178 177.584 0.069 0.000 1.089 61 A CA -0.506 51.581 52.037 0.084 0.000 0.794 61 A CB 0.926 19.958 19.000 0.054 0.000 1.029 61 A HN 0.670 nan 8.150 nan 0.000 0.488 62 V N 1.806 121.734 119.914 0.023 0.000 2.992 62 V HA 0.005 4.126 4.120 0.001 0.000 0.250 62 V C 0.561 176.636 176.094 -0.031 0.000 1.090 62 V CA 0.885 63.177 62.300 -0.013 0.000 1.101 62 V CB -0.286 31.539 31.823 0.003 0.000 0.743 62 V HN 0.789 nan 8.190 nan 0.000 0.468 63 N N 1.437 120.135 118.700 -0.004 0.000 3.083 63 N HA 0.345 5.085 4.740 0.001 0.000 0.260 63 N C -0.727 174.792 175.510 0.016 0.000 1.163 63 N CA 0.179 53.228 53.050 -0.001 0.000 1.060 63 N CB 1.274 39.767 38.487 0.010 0.000 1.345 63 N HN 0.390 nan 8.380 nan 0.000 0.515 64 I N 1.779 122.360 120.570 0.019 0.000 2.569 64 I HA 0.541 4.711 4.170 0.001 0.000 0.296 64 I C -0.863 175.342 176.117 0.148 0.000 1.028 64 I CA -1.099 60.245 61.300 0.073 0.000 1.082 64 I CB 1.603 39.668 38.000 0.108 0.000 1.264 64 I HN 0.176 nan 8.210 nan 0.000 0.429 65 I N 3.029 123.662 120.570 0.105 0.000 2.769 65 I HA 0.560 4.730 4.170 0.001 0.000 0.298 65 I C 0.053 176.133 176.117 -0.062 0.000 1.128 65 I CA -0.525 60.815 61.300 0.067 0.000 1.031 65 I CB 2.059 40.001 38.000 -0.097 0.000 1.235 65 I HN 0.600 nan 8.210 nan 0.000 0.423 66 T N 1.331 115.810 114.554 -0.126 0.000 2.726 66 T HA 0.436 4.786 4.350 0.001 0.000 0.294 66 T C 1.326 175.942 174.700 -0.140 0.000 1.013 66 T CA 0.026 62.021 62.100 -0.175 0.000 0.996 66 T CB 1.225 69.965 68.868 -0.213 0.000 1.016 66 T HN 0.895 nan 8.240 nan 0.000 0.529 67 A N 0.144 122.913 122.820 -0.085 0.000 2.024 67 A HA -0.055 4.265 4.320 0.001 0.000 0.220 67 A C 1.794 179.419 177.584 0.069 0.000 1.164 67 A CA 1.511 53.532 52.037 -0.027 0.000 0.643 67 A CB -0.862 18.129 19.000 -0.015 0.000 0.806 67 A HN 0.841 nan 8.150 nan 0.000 0.451 68 D N -1.703 118.711 120.400 0.024 0.000 2.340 68 D HA 0.169 4.809 4.640 0.001 0.000 0.220 68 D C -0.300 176.064 176.300 0.108 0.000 1.039 68 D CA 0.256 54.276 54.000 0.034 0.000 0.866 68 D CB -0.212 40.561 40.800 -0.045 0.000 0.913 68 D HN 0.576 nan 8.370 nan 0.000 0.523 69 H N -1.982 117.035 119.070 -0.087 0.000 2.903 69 H HA -0.137 4.419 4.556 0.001 0.000 0.285 69 H C -0.403 174.898 175.328 -0.045 0.000 1.231 69 H CA 0.134 56.150 56.048 -0.053 0.000 1.135 69 H CB -2.021 27.690 29.762 -0.084 0.000 1.328 69 H HN -0.037 nan 8.280 nan 0.000 0.388 70 V N 1.122 121.056 119.914 0.033 0.000 2.498 70 V HA 0.393 4.514 4.120 0.001 0.000 0.279 70 V C 0.893 177.228 176.094 0.401 0.000 1.048 70 V CA 0.332 62.687 62.300 0.092 0.000 0.967 70 V CB 1.656 33.508 31.823 0.048 0.000 0.988 70 V HN 0.549 nan 8.190 nan 0.000 0.473 71 S N 5.024 121.077 115.700 0.588 0.000 2.718 71 S HA 0.565 5.035 4.470 0.001 0.000 0.300 71 S C -2.015 172.582 174.600 -0.003 0.000 1.117 71 S CA -1.607 56.767 58.200 0.290 0.000 1.002 71 S CB 2.016 65.288 63.200 0.121 0.000 1.092 71 S HN 0.406 nan 8.310 nan 0.000 0.542 72 P HA -0.108 nan 4.420 nan 0.000 0.216 72 P C 1.696 178.903 177.300 -0.155 0.000 1.153 72 P CA 0.646 63.518 63.100 -0.380 0.000 0.858 72 P CB -0.074 31.390 31.700 -0.392 0.000 0.789 73 L N -0.923 120.205 121.223 -0.159 0.000 2.042 73 L HA -0.224 4.117 4.340 0.001 0.000 0.210 73 L C 2.160 178.950 176.870 -0.133 0.000 1.076 73 L CA 2.041 56.784 54.840 -0.162 0.000 0.749 73 L CB -1.510 40.418 42.059 -0.218 0.000 0.893 73 L HN 0.064 nan 8.230 nan 0.000 0.432 74 H N -0.685 118.385 119.070 0.001 0.000 2.319 74 H HA -0.133 4.424 4.556 0.001 0.000 0.299 74 H C 2.136 177.476 175.328 0.019 0.000 1.092 74 H CA 1.778 57.848 56.048 0.037 0.000 1.302 74 H CB 0.057 29.869 29.762 0.083 0.000 1.373 74 H HN 0.371 nan 8.280 nan 0.000 0.497 75 E N 0.395 120.676 120.200 0.135 0.000 2.110 75 E HA -0.119 4.232 4.350 0.001 0.000 0.193 75 E C 2.463 179.081 176.600 0.029 0.000 0.988 75 E CA 0.904 57.345 56.400 0.069 0.000 0.804 75 E CB -0.308 29.423 29.700 0.051 0.000 0.745 75 E HN 0.530 nan 8.360 nan 0.000 0.458 76 A N 0.761 123.590 122.820 0.016 0.000 1.929 76 A HA -0.140 4.181 4.320 0.001 0.000 0.216 76 A C 2.591 180.159 177.584 -0.027 0.000 1.176 76 A CA 1.184 53.247 52.037 0.044 0.000 0.628 76 A CB -0.753 18.254 19.000 0.011 0.000 0.816 76 A HN 0.324 nan 8.150 nan 0.000 0.444 77 C N -1.251 118.023 119.300 -0.042 0.000 2.440 77 C HA -0.030 4.431 4.460 0.001 0.000 0.278 77 C C 2.473 177.402 174.990 -0.102 0.000 1.295 77 C CA 0.949 59.924 59.018 -0.071 0.000 1.738 77 C CB -1.381 26.332 27.740 -0.045 0.000 1.987 77 C HN 0.638 nan 8.230 nan 0.000 0.492 78 L N 1.859 123.043 121.223 -0.064 0.000 2.042 78 L HA -0.035 4.306 4.340 0.001 0.000 0.210 78 L C 2.294 179.066 176.870 -0.163 0.000 1.076 78 L CA 2.388 57.177 54.840 -0.084 0.000 0.749 78 L CB -1.115 40.927 42.059 -0.029 0.000 0.893 78 L HN 0.345 nan 8.230 nan 0.000 0.432 79 G N -2.351 106.297 108.800 -0.254 0.000 2.880 79 G HA2 0.265 4.226 3.960 0.001 0.000 0.209 79 G HA3 0.265 4.226 3.960 0.001 0.000 0.209 79 G C 1.118 175.560 174.900 -0.764 0.000 1.157 79 G CA 0.375 45.153 45.100 -0.536 0.000 0.779 79 G HN 0.842 nan 8.290 nan 0.000 0.539 80 G N 0.223 108.739 108.800 -0.473 0.000 2.147 80 G HA2 -0.258 3.703 3.960 0.001 0.000 0.244 80 G HA3 -0.258 3.703 3.960 0.001 0.000 0.244 80 G C 0.131 174.877 174.900 -0.257 0.000 1.005 80 G CA 0.034 44.943 45.100 -0.318 0.000 0.713 80 G HN 0.582 nan 8.290 nan 0.000 0.515 81 H N 0.121 119.156 119.070 -0.058 0.000 3.092 81 H HA 0.275 4.832 4.556 0.001 0.000 0.263 81 H C 1.681 176.980 175.328 -0.048 0.000 1.611 81 H CA 0.039 56.057 56.048 -0.049 0.000 1.457 81 H CB 0.607 30.336 29.762 -0.055 0.000 1.731 81 H HN 0.285 nan 8.280 nan 0.000 0.532 82 L N 2.300 123.552 121.223 0.048 0.000 2.081 82 L HA -0.204 4.136 4.340 0.001 0.000 0.212 82 L C 1.931 178.809 176.870 0.014 0.000 1.080 82 L CA 1.532 56.378 54.840 0.009 0.000 0.754 82 L CB -0.365 41.692 42.059 -0.004 0.000 0.893 82 L HN 0.303 nan 8.230 nan 0.000 0.433 83 S N -1.418 114.300 115.700 0.031 0.000 2.370 83 S HA -0.211 4.260 4.470 0.001 0.000 0.226 83 S C 1.961 176.567 174.600 0.011 0.000 1.033 83 S CA 1.563 59.775 58.200 0.019 0.000 1.011 83 S CB -0.711 62.502 63.200 0.021 0.000 0.852 83 S HN 0.680 nan 8.310 nan 0.000 0.457 84 C N 0.784 120.096 119.300 0.019 0.000 2.467 84 C HA 0.108 4.568 4.460 0.001 0.000 0.279 84 C C 2.596 177.576 174.990 -0.017 0.000 1.347 84 C CA -0.110 58.909 59.018 0.001 0.000 1.748 84 C CB -1.260 26.477 27.740 -0.004 0.000 1.977 84 C HN 0.383 nan 8.230 nan 0.000 0.501 85 V N 1.548 121.450 119.914 -0.021 0.000 2.261 85 V HA -0.256 3.865 4.120 0.001 0.000 0.246 85 V C 2.500 178.546 176.094 -0.081 0.000 1.047 85 V CA 1.896 64.159 62.300 -0.061 0.000 1.015 85 V CB -0.637 31.146 31.823 -0.066 0.000 0.642 85 V HN 0.561 nan 8.190 nan 0.000 0.446 86 K N -0.211 120.154 120.400 -0.059 0.000 2.044 86 K HA -0.205 4.116 4.320 0.001 0.000 0.210 86 K C 2.040 178.610 176.600 -0.050 0.000 1.049 86 K CA 1.993 58.243 56.287 -0.062 0.000 0.927 86 K CB -0.420 32.063 32.500 -0.028 0.000 0.713 86 K HN 0.398 nan 8.250 nan 0.000 0.443 87 I N 1.078 121.644 120.570 -0.007 0.000 2.179 87 I HA -0.295 3.876 4.170 0.001 0.000 0.242 87 I C 2.266 178.440 176.117 0.095 0.000 1.088 87 I CA 1.251 62.586 61.300 0.058 0.000 1.357 87 I CB -0.292 37.753 38.000 0.075 0.000 1.051 87 I HN 0.130 nan 8.210 nan 0.000 0.409 88 L N 0.116 121.352 121.223 0.021 0.000 2.046 88 L HA -0.211 4.130 4.340 0.001 0.000 0.208 88 L C 2.514 179.367 176.870 -0.028 0.000 1.077 88 L CA 1.241 56.084 54.840 0.005 0.000 0.747 88 L CB -0.511 41.515 42.059 -0.055 0.000 0.896 88 L HN 0.255 nan 8.230 nan 0.000 0.432 89 L N -0.136 121.023 121.223 -0.107 0.000 2.056 89 L HA -0.220 4.121 4.340 0.001 0.000 0.207 89 L C 2.687 179.482 176.870 -0.126 0.000 1.078 89 L CA 1.310 56.041 54.840 -0.182 0.000 0.749 89 L CB -0.504 41.310 42.059 -0.409 0.000 0.901 89 L HN 0.256 nan 8.230 nan 0.000 0.433 90 K N -0.155 120.165 120.400 -0.133 0.000 2.209 90 K HA -0.176 4.145 4.320 0.001 0.000 0.204 90 K C 1.085 177.505 176.600 -0.301 0.000 1.048 90 K CA 1.347 57.514 56.287 -0.199 0.000 0.940 90 K CB 0.011 32.363 32.500 -0.247 0.000 0.729 90 K HN 0.436 nan 8.250 nan 0.000 0.451 91 H N -1.339 117.718 119.070 -0.022 0.000 2.507 91 H HA 0.226 4.783 4.556 0.001 0.000 0.294 91 H C 0.310 175.630 175.328 -0.014 0.000 1.064 91 H CA 0.391 56.432 56.048 -0.012 0.000 1.138 91 H CB 1.002 30.758 29.762 -0.010 0.000 1.515 91 H HN 0.443 nan 8.280 nan 0.000 0.547 92 G N 0.588 109.412 108.800 0.039 0.000 2.212 92 G HA2 -0.228 3.733 3.960 0.001 0.000 0.255 92 G HA3 -0.228 3.733 3.960 0.001 0.000 0.255 92 G C 0.355 175.262 174.900 0.012 0.000 1.062 92 G CA -0.020 45.096 45.100 0.026 0.000 0.815 92 G HN 0.669 nan 8.290 nan 0.000 0.497 93 A N -0.373 122.439 122.820 -0.012 0.000 2.462 93 A HA 0.570 4.890 4.320 0.001 0.000 0.243 93 A C 0.735 178.294 177.584 -0.042 0.000 1.076 93 A CA 0.326 52.340 52.037 -0.039 0.000 0.773 93 A CB 0.300 19.255 19.000 -0.075 0.000 1.010 93 A HN 0.629 nan 8.150 nan 0.000 0.493 94 Q N 1.057 120.835 119.800 -0.036 0.000 2.295 94 Q HA 0.267 4.608 4.340 0.001 0.000 0.259 94 Q C 1.009 176.978 176.000 -0.052 0.000 0.976 94 Q CA -0.043 55.747 55.803 -0.021 0.000 0.923 94 Q CB 1.438 30.180 28.738 0.007 0.000 1.185 94 Q HN 0.801 nan 8.270 nan 0.000 0.410 95 V N 1.436 121.333 119.914 -0.030 0.000 3.406 95 V HA 0.015 4.136 4.120 0.001 0.000 0.263 95 V C 0.354 176.441 176.094 -0.012 0.000 1.172 95 V CA 1.095 63.369 62.300 -0.043 0.000 1.140 95 V CB 0.096 31.910 31.823 -0.014 0.000 0.784 95 V HN 0.686 nan 8.190 nan 0.000 0.467 96 N N 1.164 119.878 118.700 0.023 0.000 2.238 96 N HA 0.276 5.016 4.740 0.001 0.000 0.235 96 N C 0.853 176.429 175.510 0.110 0.000 1.209 96 N CA 0.605 53.695 53.050 0.067 0.000 0.879 96 N CB 1.062 39.588 38.487 0.065 0.000 1.136 96 N HN 0.602 nan 8.380 nan 0.000 0.517 97 G N 0.480 109.351 108.800 0.119 0.000 2.559 97 G HA2 0.281 4.242 3.960 0.001 0.000 0.235 97 G HA3 0.281 4.242 3.960 0.001 0.000 0.235 97 G C -0.088 174.992 174.900 0.300 0.000 1.266 97 G CA 0.112 45.336 45.100 0.208 0.000 0.847 97 G HN -0.022 nan 8.290 nan 0.000 0.583 98 V N 1.842 121.863 119.914 0.178 0.000 2.444 98 V HA 0.429 4.550 4.120 0.001 0.000 0.294 98 V C 0.794 176.828 176.094 -0.101 0.000 1.022 98 V CA -0.448 61.895 62.300 0.073 0.000 0.850 98 V CB 1.231 33.082 31.823 0.046 0.000 0.992 98 V HN 1.155 nan 8.190 nan 0.000 0.426 99 T N 2.370 116.799 114.554 -0.208 0.000 2.754 99 T HA 0.451 4.801 4.350 0.001 0.000 0.286 99 T C 1.439 175.888 174.700 -0.419 0.000 0.997 99 T CA 0.294 62.222 62.100 -0.288 0.000 0.982 99 T CB 1.436 70.115 68.868 -0.314 0.000 1.027 99 T HN 0.844 nan 8.240 nan 0.000 0.529 100 A N 0.335 122.927 122.820 -0.380 0.000 2.070 100 A HA 0.028 4.349 4.320 0.001 0.000 0.220 100 A C 1.621 178.852 177.584 -0.587 0.000 1.159 100 A CA 1.178 52.923 52.037 -0.487 0.000 0.656 100 A CB -0.612 18.213 19.000 -0.292 0.000 0.800 100 A HN 0.854 nan 8.150 nan 0.000 0.453 101 D N -2.652 117.450 120.400 -0.497 0.000 2.395 101 D HA 0.196 4.837 4.640 0.001 0.000 0.226 101 D C -0.390 175.567 176.300 -0.573 0.000 1.146 101 D CA -0.157 53.533 54.000 -0.516 0.000 0.830 101 D CB -0.438 40.050 40.800 -0.520 0.000 0.958 101 D HN 0.581 nan 8.370 nan 0.000 0.501 102 W N 0.006 121.058 121.300 -0.412 0.000 3.160 102 W HA -0.235 4.426 4.660 0.001 0.000 0.299 102 W C 0.093 176.449 176.519 -0.271 0.000 1.141 102 W CA 0.003 57.166 57.345 -0.302 0.000 0.612 102 W CB -2.850 26.454 29.460 -0.259 0.000 2.186 102 W HN 0.250 nan 8.180 nan 0.000 1.364 103 H N -0.335 118.711 119.070 -0.039 0.000 2.487 103 H HA 0.532 5.089 4.556 0.001 0.000 0.333 103 H C 0.971 176.360 175.328 0.102 0.000 1.114 103 H CA 0.232 56.266 56.048 -0.023 0.000 1.310 103 H CB 1.147 30.942 29.762 0.055 0.000 1.462 103 H HN -0.050 nan 8.280 nan 0.000 0.516 104 T N -0.216 114.570 114.554 0.387 0.000 2.942 104 T HA 0.185 4.536 4.350 0.001 0.000 0.289 104 T C -2.053 172.897 174.700 0.416 0.000 1.044 104 T CA -2.436 59.906 62.100 0.404 0.000 1.023 104 T CB 1.927 70.956 68.868 0.268 0.000 1.123 104 T HN 0.232 nan 8.240 nan 0.000 0.512 105 P HA -0.111 nan 4.420 nan 0.000 0.216 105 P C 1.672 179.030 177.300 0.095 0.000 1.157 105 P CA 0.500 63.647 63.100 0.078 0.000 0.880 105 P CB -0.035 31.602 31.700 -0.105 0.000 0.791 106 L N -1.647 119.636 121.223 0.100 0.000 2.046 106 L HA -0.123 4.217 4.340 0.001 0.000 0.208 106 L C 2.247 179.180 176.870 0.105 0.000 1.077 106 L CA 1.687 56.568 54.840 0.068 0.000 0.747 106 L CB -1.468 40.628 42.059 0.061 0.000 0.896 106 L HN -0.139 nan 8.230 nan 0.000 0.432 107 F N 0.434 120.420 119.950 0.060 0.000 2.102 107 F HA -0.241 4.287 4.527 0.001 0.000 0.298 107 F C 2.275 178.081 175.800 0.010 0.000 1.105 107 F CA 1.907 59.940 58.000 0.054 0.000 1.239 107 F CB -0.483 38.579 39.000 0.103 0.000 0.991 107 F HN 0.219 nan 8.300 nan 0.000 0.474 108 N N 0.915 119.654 118.700 0.066 0.000 2.069 108 N HA -0.181 4.560 4.740 0.001 0.000 0.191 108 N C 2.012 177.435 175.510 -0.145 0.000 1.031 108 N CA 1.647 54.656 53.050 -0.068 0.000 0.852 108 N CB -1.024 37.511 38.487 0.080 0.000 1.018 108 N HN 0.425 nan 8.380 nan 0.000 0.423 109 A N 0.142 122.907 122.820 -0.093 0.000 1.978 109 A HA -0.164 4.156 4.320 0.001 0.000 0.220 109 A C 2.543 180.042 177.584 -0.142 0.000 1.170 109 A CA 1.323 53.292 52.037 -0.112 0.000 0.636 109 A CB -0.972 17.979 19.000 -0.083 0.000 0.810 109 A HN 0.459 nan 8.150 nan 0.000 0.448 110 C N -1.563 117.631 119.300 -0.177 0.000 2.446 110 C HA 0.024 4.485 4.460 0.001 0.000 0.279 110 C C 2.696 177.599 174.990 -0.145 0.000 1.366 110 C CA 0.807 59.733 59.018 -0.153 0.000 1.763 110 C CB -1.027 26.605 27.740 -0.180 0.000 1.929 110 C HN 0.478 nan 8.230 nan 0.000 0.509 111 V N 1.692 121.423 119.914 -0.305 0.000 2.358 111 V HA -0.155 3.966 4.120 0.001 0.000 0.246 111 V C 2.614 178.666 176.094 -0.070 0.000 1.047 111 V CA 2.454 64.621 62.300 -0.223 0.000 1.035 111 V CB -0.826 30.810 31.823 -0.311 0.000 0.658 111 V HN 0.740 nan 8.190 nan 0.000 0.452 112 S N 0.082 115.706 115.700 -0.126 0.000 2.406 112 S HA 0.112 4.582 4.470 0.001 0.000 0.228 112 S C 1.793 176.272 174.600 -0.201 0.000 1.020 112 S CA 1.281 59.397 58.200 -0.140 0.000 0.965 112 S CB 0.227 63.320 63.200 -0.178 0.000 0.798 112 S HN 1.242 nan 8.310 nan 0.000 0.488 113 G N 0.427 109.045 108.800 -0.303 0.000 2.176 113 G HA2 -0.234 3.727 3.960 0.001 0.000 0.232 113 G HA3 -0.234 3.727 3.960 0.001 0.000 0.232 113 G C 0.158 174.822 174.900 -0.393 0.000 0.986 113 G CA 0.240 44.928 45.100 -0.687 0.000 0.643 113 G HN 0.975 nan 8.290 nan 0.000 0.522 114 S N -0.041 115.514 115.700 -0.242 0.000 2.437 114 S HA 0.290 4.761 4.470 0.001 0.000 0.304 114 S C 1.160 175.679 174.600 -0.135 0.000 1.167 114 S CA 0.626 58.725 58.200 -0.169 0.000 1.106 114 S CB -0.200 62.917 63.200 -0.138 0.000 1.099 114 S HN 0.575 nan 8.310 nan 0.000 0.524 115 W N 5.292 126.520 121.300 -0.120 0.000 2.338 115 W HA -0.143 4.518 4.660 0.001 0.000 0.304 115 W C 1.344 177.829 176.519 -0.057 0.000 1.212 115 W CA 1.727 59.024 57.345 -0.079 0.000 1.264 115 W CB -0.131 29.294 29.460 -0.059 0.000 1.142 115 W HN 0.700 nan 8.180 nan 0.000 0.512 116 D N -0.352 120.015 120.400 -0.054 0.000 2.123 116 D HA -0.214 4.426 4.640 0.001 0.000 0.196 116 D C 2.230 178.504 176.300 -0.044 0.000 0.992 116 D CA 1.930 55.907 54.000 -0.038 0.000 0.833 116 D CB -0.885 39.896 40.800 -0.032 0.000 0.954 116 D HN 0.224 nan 8.370 nan 0.000 0.455 117 C N 0.303 119.566 119.300 -0.063 0.000 2.453 117 C HA -0.066 4.395 4.460 0.001 0.000 0.277 117 C C 2.965 177.912 174.990 -0.071 0.000 1.262 117 C CA 0.032 59.009 59.018 -0.068 0.000 1.718 117 C CB -0.830 26.860 27.740 -0.084 0.000 2.031 117 C HN 0.158 nan 8.230 nan 0.000 0.480 118 V N 1.892 121.760 119.914 -0.077 0.000 2.231 118 V HA -0.296 3.825 4.120 0.001 0.000 0.248 118 V C 2.253 178.285 176.094 -0.104 0.000 1.054 118 V CA 2.273 64.523 62.300 -0.083 0.000 1.015 118 V CB -0.887 30.893 31.823 -0.072 0.000 0.638 118 V HN 0.573 nan 8.190 nan 0.000 0.444 119 N N -0.240 118.415 118.700 -0.074 0.000 2.037 119 N HA -0.250 4.490 4.740 0.001 0.000 0.196 119 N C 1.815 177.285 175.510 -0.066 0.000 1.034 119 N CA 1.963 54.974 53.050 -0.065 0.000 0.861 119 N CB -0.322 38.167 38.487 0.004 0.000 1.039 119 N HN 0.318 nan 8.380 nan 0.000 0.427 120 L N 1.687 122.896 121.223 -0.024 0.000 2.042 120 L HA -0.104 4.237 4.340 0.001 0.000 0.210 120 L C 2.228 179.131 176.870 0.055 0.000 1.076 120 L CA 1.247 56.108 54.840 0.035 0.000 0.749 120 L CB -0.445 41.614 42.059 0.001 0.000 0.893 120 L HN 0.156 nan 8.230 nan 0.000 0.432 121 L N -1.522 119.678 121.223 -0.039 0.000 2.046 121 L HA -0.242 4.098 4.340 0.001 0.000 0.208 121 L C 2.460 179.282 176.870 -0.079 0.000 1.077 121 L CA 1.211 56.023 54.840 -0.045 0.000 0.747 121 L CB -0.595 41.422 42.059 -0.069 0.000 0.896 121 L HN 0.271 nan 8.230 nan 0.000 0.432 122 L N -0.757 120.326 121.223 -0.235 0.000 2.042 122 L HA -0.264 4.077 4.340 0.001 0.000 0.210 122 L C 2.694 179.336 176.870 -0.379 0.000 1.076 122 L CA 1.355 55.874 54.840 -0.534 0.000 0.749 122 L CB -0.539 40.819 42.059 -1.169 0.000 0.893 122 L HN 0.340 nan 8.230 nan 0.000 0.432 123 Q N -0.832 118.873 119.800 -0.159 0.000 2.181 123 Q HA -0.216 4.125 4.340 0.001 0.000 0.205 123 Q C 1.254 177.219 176.000 -0.060 0.000 0.980 123 Q CA 1.357 57.166 55.803 0.011 0.000 0.862 123 Q CB -0.045 28.721 28.738 0.048 0.000 0.905 123 Q HN 0.577 nan 8.270 nan 0.000 0.429 124 H N -1.546 117.498 119.070 -0.044 0.000 2.538 124 H HA 0.213 4.769 4.556 0.001 0.000 0.286 124 H C 0.702 176.019 175.328 -0.019 0.000 1.035 124 H CA 0.547 56.580 56.048 -0.024 0.000 1.169 124 H CB 0.452 30.194 29.762 -0.033 0.000 1.417 124 H HN 0.392 nan 8.280 nan 0.000 0.567 125 G N 0.156 108.983 108.800 0.043 0.000 2.147 125 G HA2 -0.280 3.681 3.960 0.001 0.000 0.244 125 G HA3 -0.280 3.681 3.960 0.001 0.000 0.244 125 G C 0.501 175.417 174.900 0.027 0.000 1.005 125 G CA 0.078 45.202 45.100 0.039 0.000 0.713 125 G HN 0.697 nan 8.290 nan 0.000 0.515 126 A N 0.112 122.933 122.820 0.001 0.000 2.546 126 A HA 0.559 4.879 4.320 0.001 0.000 0.243 126 A C 1.087 178.674 177.584 0.005 0.000 1.063 126 A CA 1.221 53.258 52.037 0.000 0.000 0.757 126 A CB 0.372 19.357 19.000 -0.025 0.000 0.991 126 A HN 1.770 nan 8.150 nan 0.000 0.503 127 S N 2.265 117.984 115.700 0.033 0.000 2.516 127 S HA 0.186 4.657 4.470 0.001 0.000 0.282 127 S C 1.360 175.983 174.600 0.038 0.000 1.286 127 S CA -0.357 57.868 58.200 0.041 0.000 1.066 127 S CB 0.293 63.523 63.200 0.051 0.000 0.884 127 S HN 0.632 nan 8.310 nan 0.000 0.491 128 V N 4.231 124.167 119.914 0.036 0.000 2.295 128 V HA -0.057 4.064 4.120 0.001 0.000 0.246 128 V C 1.871 177.980 176.094 0.024 0.000 1.049 128 V CA 2.388 64.708 62.300 0.034 0.000 1.024 128 V CB -1.189 30.664 31.823 0.050 0.000 0.648 128 V HN 1.002 nan 8.190 nan 0.000 0.447 129 Q N 0.649 120.452 119.800 0.006 0.000 2.462 129 Q HA 0.533 4.874 4.340 0.001 0.000 0.247 129 Q C -2.373 173.622 176.000 -0.008 0.000 1.044 129 Q CA -1.809 53.974 55.803 -0.034 0.000 0.803 129 Q CB 0.070 28.749 28.738 -0.097 0.000 1.190 129 Q HN 0.456 nan 8.270 nan 0.000 0.507 130 P HA 0.094 nan 4.420 nan 0.000 0.269 130 P C 0.740 178.035 177.300 -0.009 0.000 1.215 130 P CA -0.200 62.924 63.100 0.039 0.000 0.780 130 P CB 1.154 32.898 31.700 0.072 0.000 0.898 131 E N 0.824 121.022 120.200 -0.003 0.000 2.150 131 E HA -0.080 4.271 4.350 0.001 0.000 0.193 131 E C 0.993 177.476 176.600 -0.195 0.000 0.985 131 E CA 0.957 57.316 56.400 -0.070 0.000 0.814 131 E CB -0.256 29.419 29.700 -0.042 0.000 0.752 131 E HN 0.533 nan 8.360 nan 0.000 0.466 132 S N 0.339 115.876 115.700 -0.272 0.000 2.548 132 S HA 0.070 4.540 4.470 0.001 0.000 0.277 132 S C 0.317 174.783 174.600 -0.224 0.000 1.315 132 S CA -0.414 57.510 58.200 -0.460 0.000 1.050 132 S CB 0.923 63.718 63.200 -0.674 0.000 0.918 132 S HN 0.255 nan 8.310 nan 0.000 0.497 133 D N 3.522 123.809 120.400 -0.188 0.000 2.371 133 D HA 0.028 4.668 4.640 0.001 0.000 0.221 133 D C 1.427 177.736 176.300 0.015 0.000 0.986 133 D CA 0.632 54.611 54.000 -0.035 0.000 0.899 133 D CB 0.074 40.884 40.800 0.016 0.000 0.902 133 D HN 0.521 nan 8.370 nan 0.000 0.530 134 L N -0.602 120.567 121.223 -0.089 0.000 2.375 134 L HA 0.202 4.543 4.340 0.001 0.000 0.215 134 L C 0.849 177.679 176.870 -0.066 0.000 1.108 134 L CA 0.363 55.186 54.840 -0.028 0.000 0.830 134 L CB -0.003 42.010 42.059 -0.077 0.000 0.959 134 L HN -0.083 nan 8.230 nan 0.000 0.457 135 A N -0.055 122.657 122.820 -0.179 0.000 3.216 135 A HA 0.357 4.678 4.320 0.001 0.000 0.321 135 A C -0.096 177.421 177.584 -0.112 0.000 1.042 135 A CA -0.149 51.576 52.037 -0.519 0.000 0.838 135 A CB 0.587 19.116 19.000 -0.785 0.000 1.136 135 A HN 0.014 nan 8.150 nan 0.000 0.483 136 S N 2.220 118.025 115.700 0.175 0.000 2.404 136 S HA 0.448 4.919 4.470 0.001 0.000 0.309 136 S C -1.396 173.462 174.600 0.431 0.000 1.076 136 S CA -1.551 56.814 58.200 0.276 0.000 1.095 136 S CB 0.549 63.941 63.200 0.319 0.000 0.972 136 S HN 0.347 nan 8.310 nan 0.000 0.484 137 P HA -0.204 nan 4.420 nan 0.000 0.219 137 P C 1.440 178.824 177.300 0.139 0.000 1.161 137 P CA 1.207 64.467 63.100 0.266 0.000 0.909 137 P CB 0.027 31.830 31.700 0.172 0.000 0.793 138 I N -2.328 118.302 120.570 0.100 0.000 2.361 138 I HA -0.285 3.885 4.170 0.001 0.000 0.251 138 I C 2.007 178.103 176.117 -0.035 0.000 1.133 138 I CA 1.699 63.000 61.300 0.002 0.000 1.413 138 I CB -0.186 37.779 38.000 -0.058 0.000 1.073 138 I HN -0.001 nan 8.210 nan 0.000 0.424 139 H N -0.161 118.959 119.070 0.083 0.000 2.343 139 H HA -0.139 4.418 4.556 0.001 0.000 0.303 139 H C 2.070 177.428 175.328 0.050 0.000 1.068 139 H CA 1.519 57.612 56.048 0.074 0.000 1.359 139 H CB 0.037 29.858 29.762 0.099 0.000 1.402 139 H HN 0.243 nan 8.280 nan 0.000 0.515 140 E N 0.901 121.224 120.200 0.205 0.000 2.085 140 E HA -0.175 4.176 4.350 0.001 0.000 0.194 140 E C 2.251 178.816 176.600 -0.059 0.000 0.994 140 E CA 1.298 57.730 56.400 0.054 0.000 0.801 140 E CB -0.327 29.320 29.700 -0.088 0.000 0.743 140 E HN 0.458 nan 8.360 nan 0.000 0.453 141 A N 0.422 123.220 122.820 -0.037 0.000 1.933 141 A HA -0.025 4.296 4.320 0.001 0.000 0.218 141 A C 2.390 179.918 177.584 -0.093 0.000 1.175 141 A CA 2.037 54.050 52.037 -0.041 0.000 0.628 141 A CB -0.865 18.144 19.000 0.015 0.000 0.814 141 A HN 0.371 nan 8.150 nan 0.000 0.444 142 A N 0.707 123.491 122.820 -0.061 0.000 1.929 142 A HA -0.119 4.201 4.320 0.001 0.000 0.216 142 A C 2.220 179.756 177.584 -0.081 0.000 1.176 142 A CA 1.452 53.447 52.037 -0.070 0.000 0.628 142 A CB -0.481 18.477 19.000 -0.070 0.000 0.816 142 A HN 0.695 nan 8.150 nan 0.000 0.444 143 R N -0.557 119.908 120.500 -0.058 0.000 2.148 143 R HA 0.001 4.341 4.340 0.001 0.000 0.227 143 R C 1.580 177.803 176.300 -0.129 0.000 1.103 143 R CA 1.379 57.444 56.100 -0.058 0.000 0.983 143 R CB -0.296 30.003 30.300 -0.003 0.000 0.874 143 R HN 0.402 nan 8.270 nan 0.000 0.451 144 R N 0.221 120.576 120.500 -0.243 0.000 2.300 144 R HA 0.141 4.482 4.340 0.001 0.000 0.199 144 R C 0.508 176.557 176.300 -0.417 0.000 0.920 144 R CA 0.471 56.329 56.100 -0.404 0.000 1.046 144 R CB 0.641 30.501 30.300 -0.733 0.000 0.984 144 R HN 0.515 nan 8.270 nan 0.000 0.493 145 G N 1.702 110.344 108.800 -0.262 0.000 2.225 145 G HA2 -0.300 3.661 3.960 0.001 0.000 0.264 145 G HA3 -0.300 3.661 3.960 0.001 0.000 0.264 145 G C -0.553 174.336 174.900 -0.018 0.000 1.060 145 G CA -0.082 44.945 45.100 -0.122 0.000 0.833 145 G HN 0.595 nan 8.290 nan 0.000 0.498 146 H N -0.047 118.995 119.070 -0.046 0.000 2.982 146 H HA 0.328 4.884 4.556 0.001 0.000 0.261 146 H C 1.840 177.142 175.328 -0.043 0.000 1.603 146 H CA -0.463 55.556 56.048 -0.048 0.000 1.398 146 H CB 0.742 30.469 29.762 -0.059 0.000 1.693 146 H HN 0.153 nan 8.280 nan 0.000 0.535 147 V N 2.205 122.162 119.914 0.072 0.000 2.287 147 V HA -0.318 3.803 4.120 0.001 0.000 0.248 147 V C 2.594 178.698 176.094 0.017 0.000 1.053 147 V CA 2.025 64.337 62.300 0.021 0.000 1.027 147 V CB -0.261 31.564 31.823 0.003 0.000 0.646 147 V HN 0.788 nan 8.190 nan 0.000 0.447 148 E N 0.241 120.450 120.200 0.016 0.000 2.085 148 E HA -0.258 4.093 4.350 0.001 0.000 0.194 148 E C 2.256 178.863 176.600 0.012 0.000 0.994 148 E CA 2.179 58.583 56.400 0.007 0.000 0.801 148 E CB -1.270 28.425 29.700 -0.008 0.000 0.743 148 E HN 0.595 nan 8.360 nan 0.000 0.453 149 C N 1.014 120.324 119.300 0.016 0.000 2.432 149 C HA -0.043 4.418 4.460 0.001 0.000 0.277 149 C C 3.026 178.028 174.990 0.020 0.000 1.249 149 C CA 0.751 59.776 59.018 0.013 0.000 1.725 149 C CB -0.897 26.860 27.740 0.027 0.000 2.028 149 C HN 0.292 nan 8.230 nan 0.000 0.477 150 V N 1.533 121.459 119.914 0.021 0.000 2.233 150 V HA -0.273 3.847 4.120 0.001 0.000 0.247 150 V C 2.273 178.375 176.094 0.014 0.000 1.050 150 V CA 2.587 64.891 62.300 0.005 0.000 1.010 150 V CB -1.026 30.789 31.823 -0.014 0.000 0.637 150 V HN 0.605 nan 8.190 nan 0.000 0.444 151 N N 0.031 118.740 118.700 0.014 0.000 2.096 151 N HA -0.224 4.517 4.740 0.001 0.000 0.195 151 N C 1.878 177.420 175.510 0.052 0.000 1.017 151 N CA 2.230 55.294 53.050 0.023 0.000 0.870 151 N CB -0.256 38.240 38.487 0.015 0.000 1.024 151 N HN 0.405 nan 8.380 nan 0.000 0.434 152 S N -0.541 115.199 115.700 0.068 0.000 2.371 152 S HA 0.057 4.528 4.470 0.001 0.000 0.224 152 S C 1.864 176.569 174.600 0.175 0.000 1.029 152 S CA 0.625 58.906 58.200 0.135 0.000 0.978 152 S CB -0.226 63.034 63.200 0.100 0.000 0.833 152 S HN 0.282 nan 8.310 nan 0.000 0.466 153 L N 0.970 122.247 121.223 0.090 0.000 2.012 153 L HA -0.165 4.176 4.340 0.001 0.000 0.210 153 L C 2.165 179.096 176.870 0.103 0.000 1.073 153 L CA 1.264 56.153 54.840 0.082 0.000 0.748 153 L CB -0.599 41.482 42.059 0.036 0.000 0.891 153 L HN 0.290 nan 8.230 nan 0.000 0.431 154 I N -0.294 120.319 120.570 0.073 0.000 2.142 154 I HA -0.315 3.855 4.170 0.001 0.000 0.240 154 I C 2.778 178.942 176.117 0.077 0.000 1.078 154 I CA 1.351 62.689 61.300 0.063 0.000 1.343 154 I CB -0.498 37.527 38.000 0.041 0.000 1.046 154 I HN 0.206 nan 8.210 nan 0.000 0.405 155 A N -0.300 122.569 122.820 0.082 0.000 1.986 155 A HA -0.264 4.056 4.320 0.001 0.000 0.220 155 A C 1.971 179.542 177.584 -0.021 0.000 1.171 155 A CA 1.738 53.792 52.037 0.029 0.000 0.640 155 A CB -1.031 17.980 19.000 0.018 0.000 0.811 155 A HN 0.532 nan 8.150 nan 0.000 0.451 156 Y N -0.964 119.344 120.300 0.013 0.000 2.471 156 Y HA 0.343 4.893 4.550 0.001 0.000 0.286 156 Y C 1.685 177.595 175.900 0.015 0.000 1.188 156 Y CA 0.514 58.622 58.100 0.013 0.000 1.286 156 Y CB 0.191 38.658 38.460 0.013 0.000 1.072 156 Y HN 0.474 nan 8.280 nan 0.000 0.517 157 G N -0.643 108.224 108.800 0.113 0.000 2.148 157 G HA2 -0.202 3.759 3.960 0.001 0.000 0.203 157 G HA3 -0.202 3.759 3.960 0.001 0.000 0.203 157 G C 0.638 175.581 174.900 0.070 0.000 0.993 157 G CA -0.272 44.873 45.100 0.075 0.000 0.661 157 G HN 0.687 nan 8.290 nan 0.000 0.518 158 G N -0.149 108.696 108.800 0.075 0.000 2.544 158 G HA2 0.390 4.351 3.960 0.001 0.000 0.242 158 G HA3 0.390 4.351 3.960 0.001 0.000 0.242 158 G C 0.145 175.069 174.900 0.040 0.000 1.247 158 G CA 0.358 45.485 45.100 0.046 0.000 0.840 158 G HN 0.612 nan 8.290 nan 0.000 0.578 159 N N 1.245 119.966 118.700 0.034 0.000 2.401 159 N HA 0.047 4.788 4.740 0.001 0.000 0.255 159 N C 1.236 176.782 175.510 0.060 0.000 1.110 159 N CA -0.500 52.588 53.050 0.063 0.000 0.949 159 N CB 0.805 39.357 38.487 0.108 0.000 1.110 159 N HN 0.399 nan 8.380 nan 0.000 0.490 160 I N 1.943 122.539 120.570 0.043 0.000 2.614 160 I HA -0.118 4.052 4.170 0.001 0.000 0.258 160 I C 0.091 176.218 176.117 0.017 0.000 1.189 160 I CA 1.143 62.452 61.300 0.015 0.000 1.462 160 I CB 0.291 38.301 38.000 0.016 0.000 1.092 160 I HN 0.461 nan 8.210 nan 0.000 0.442 161 D N -0.816 119.616 120.400 0.054 0.000 2.369 161 D HA -0.001 4.639 4.640 0.001 0.000 0.211 161 D C 0.464 176.818 176.300 0.090 0.000 1.077 161 D CA -0.002 54.030 54.000 0.053 0.000 0.842 161 D CB -0.285 40.541 40.800 0.042 0.000 0.947 161 D HN 0.374 nan 8.370 nan 0.000 0.509 162 H N 2.131 121.223 119.070 0.037 0.000 3.223 162 H HA -0.102 4.454 4.556 0.001 0.000 0.287 162 H C 0.065 175.481 175.328 0.147 0.000 0.910 162 H CA 0.915 57.019 56.048 0.093 0.000 1.406 162 H CB 0.424 30.270 29.762 0.140 0.000 1.377 162 H HN -0.117 nan 8.280 nan 0.000 0.556 163 K N 7.144 127.353 120.400 -0.317 0.000 2.367 163 K HA 0.330 4.651 4.320 0.001 0.000 0.263 163 K C -0.572 175.821 176.600 -0.344 0.000 1.000 163 K CA -0.589 55.571 56.287 -0.211 0.000 0.891 163 K CB 0.565 32.981 32.500 -0.139 0.000 1.117 163 K HN 0.498 nan 8.250 nan 0.000 0.443 164 I N 2.775 123.170 120.570 -0.291 0.000 2.437 164 I HA 0.083 4.254 4.170 0.001 0.000 0.298 164 I C 1.359 177.332 176.117 -0.240 0.000 0.984 164 I CA -0.408 60.712 61.300 -0.301 0.000 1.214 164 I CB 1.981 39.749 38.000 -0.387 0.000 1.365 164 I HN 0.710 nan 8.210 nan 0.000 0.469 165 S N 3.023 118.644 115.700 -0.131 0.000 2.369 165 S HA -0.232 4.238 4.470 0.001 0.000 0.225 165 S C 1.721 176.293 174.600 -0.047 0.000 1.043 165 S CA 1.818 59.980 58.200 -0.064 0.000 1.074 165 S CB -0.356 62.845 63.200 0.002 0.000 0.962 165 S HN 0.792 nan 8.310 nan 0.000 0.433 166 H N -0.172 118.839 119.070 -0.099 0.000 2.539 166 H HA 0.331 4.888 4.556 0.001 0.000 0.267 166 H C 1.503 176.797 175.328 -0.057 0.000 0.982 166 H CA 0.258 56.264 56.048 -0.070 0.000 1.146 166 H CB -0.218 29.512 29.762 -0.053 0.000 1.382 166 H HN 0.353 nan 8.280 nan 0.000 0.577 167 L N -0.359 120.585 121.223 -0.465 0.000 2.541 167 L HA 0.392 4.733 4.340 0.001 0.000 0.187 167 L C 1.122 177.905 176.870 -0.146 0.000 1.098 167 L CA 0.556 55.190 54.840 -0.344 0.000 0.846 167 L CB 0.289 42.028 42.059 -0.533 0.000 1.151 167 L HN 0.571 nan 8.230 nan 0.000 0.492 168 G N 0.018 108.697 108.800 -0.202 0.000 2.396 168 G HA2 -0.138 3.822 3.960 0.001 0.000 0.254 168 G HA3 -0.138 3.822 3.960 0.001 0.000 0.254 168 G C -0.310 174.632 174.900 0.069 0.000 1.248 168 G CA -0.358 44.633 45.100 -0.181 0.000 1.033 168 G HN 0.253 nan 8.290 nan 0.000 0.502 169 T N -0.688 113.947 114.554 0.135 0.000 2.849 169 T HA 0.615 4.966 4.350 0.001 0.000 0.284 169 T C -1.225 173.606 174.700 0.218 0.000 1.004 169 T CA -0.516 61.711 62.100 0.211 0.000 1.021 169 T CB 1.757 70.685 68.868 0.099 0.000 1.013 169 T HN 0.317 nan 8.240 nan 0.000 0.527 170 P HA -0.093 nan 4.420 nan 0.000 0.215 170 P C 1.779 179.069 177.300 -0.016 0.000 1.157 170 P CA 0.388 63.387 63.100 -0.169 0.000 0.874 170 P CB -0.123 31.389 31.700 -0.313 0.000 0.790 171 L N -1.480 119.740 121.223 -0.006 0.000 2.081 171 L HA -0.217 4.124 4.340 0.001 0.000 0.212 171 L C 2.351 179.245 176.870 0.040 0.000 1.080 171 L CA 1.858 56.694 54.840 -0.006 0.000 0.754 171 L CB -1.523 40.531 42.059 -0.008 0.000 0.893 171 L HN -0.075 nan 8.230 nan 0.000 0.433 172 Y N -0.747 119.550 120.300 -0.005 0.000 2.200 172 Y HA -0.189 4.362 4.550 0.002 0.000 0.290 172 Y C 2.201 178.108 175.900 0.012 0.000 1.137 172 Y CA 1.871 59.976 58.100 0.010 0.000 1.163 172 Y CB -0.083 38.390 38.460 0.022 0.000 0.988 172 Y HN 0.183 nan 8.280 nan 0.000 0.518 173 L N -0.742 120.541 121.223 0.100 0.000 2.027 173 L HA -0.181 4.159 4.340 0.001 0.000 0.206 173 L C 2.783 179.616 176.870 -0.061 0.000 1.074 173 L CA 1.095 55.951 54.840 0.028 0.000 0.745 173 L CB -1.153 40.974 42.059 0.113 0.000 0.898 173 L HN 0.282 nan 8.230 nan 0.000 0.433 174 A N -0.612 122.176 122.820 -0.053 0.000 1.958 174 A HA -0.276 4.045 4.320 0.001 0.000 0.221 174 A C 2.409 179.931 177.584 -0.104 0.000 1.178 174 A CA 2.180 54.170 52.037 -0.078 0.000 0.642 174 A CB -1.163 17.790 19.000 -0.078 0.000 0.816 174 A HN 0.556 nan 8.150 nan 0.000 0.453 175 C N -1.368 117.846 119.300 -0.144 0.000 2.508 175 C HA -0.039 4.421 4.460 0.001 0.000 0.280 175 C C 2.591 177.467 174.990 -0.190 0.000 1.262 175 C CA 0.936 59.851 59.018 -0.173 0.000 1.706 175 C CB -1.262 26.345 27.740 -0.223 0.000 2.078 175 C HN 0.696 nan 8.230 nan 0.000 0.480 176 E N 0.775 120.806 120.200 -0.281 0.000 2.136 176 E HA -0.219 4.131 4.350 0.001 0.000 0.202 176 E C 1.220 177.755 176.600 -0.109 0.000 1.019 176 E CA 1.257 57.532 56.400 -0.209 0.000 0.819 176 E CB -0.285 29.294 29.700 -0.201 0.000 0.739 176 E HN 0.662 nan 8.360 nan 0.000 0.458 177 N N 0.535 119.179 118.700 -0.093 0.000 2.314 177 N HA -0.018 4.722 4.740 0.001 0.000 0.200 177 N C -0.480 174.993 175.510 -0.062 0.000 1.135 177 N CA 0.102 53.113 53.050 -0.065 0.000 0.835 177 N CB 0.619 39.071 38.487 -0.059 0.000 0.989 177 N HN 0.178 nan 8.380 nan 0.000 0.478 178 Q N 0.137 119.896 119.800 -0.069 0.000 2.461 178 Q HA -0.180 4.161 4.340 0.001 0.000 0.273 178 Q C -0.750 175.218 176.000 -0.053 0.000 1.163 178 Q CA 0.650 56.419 55.803 -0.057 0.000 0.929 178 Q CB -1.332 27.381 28.738 -0.042 0.000 1.334 178 Q HN 0.448 nan 8.270 nan 0.000 0.499 179 Q N 0.779 120.541 119.800 -0.063 0.000 2.534 179 Q HA 0.101 4.441 4.340 0.001 0.000 0.223 179 Q C 1.171 177.136 176.000 -0.059 0.000 1.239 179 Q CA 0.178 55.945 55.803 -0.060 0.000 0.936 179 Q CB 0.534 29.228 28.738 -0.072 0.000 1.457 179 Q HN 0.301 nan 8.270 nan 0.000 0.547 180 R N 1.797 122.269 120.500 -0.047 0.000 2.092 180 R HA -0.115 4.225 4.340 0.001 0.000 0.231 180 R C 1.385 177.653 176.300 -0.053 0.000 1.119 180 R CA 1.431 57.503 56.100 -0.047 0.000 0.970 180 R CB 0.215 30.496 30.300 -0.032 0.000 0.864 180 R HN 0.506 nan 8.270 nan 0.000 0.440 181 A N -0.244 122.550 122.820 -0.044 0.000 2.016 181 A HA -0.071 4.250 4.320 0.001 0.000 0.217 181 A C 2.388 179.937 177.584 -0.058 0.000 1.162 181 A CA 0.790 52.801 52.037 -0.043 0.000 0.662 181 A CB -0.581 18.405 19.000 -0.024 0.000 0.812 181 A HN 0.490 nan 8.150 nan 0.000 0.450 182 C N -1.246 118.017 119.300 -0.061 0.000 2.462 182 C HA -0.071 4.390 4.460 0.001 0.000 0.278 182 C C 2.718 177.645 174.990 -0.106 0.000 1.253 182 C CA 1.211 60.185 59.018 -0.073 0.000 1.713 182 C CB -1.106 26.591 27.740 -0.071 0.000 2.049 182 C HN 0.464 nan 8.230 nan 0.000 0.477 183 V N 1.252 121.098 119.914 -0.113 0.000 2.231 183 V HA -0.320 3.800 4.120 0.001 0.000 0.250 183 V C 2.458 178.417 176.094 -0.225 0.000 1.058 183 V CA 2.513 64.721 62.300 -0.153 0.000 1.022 183 V CB -0.791 30.954 31.823 -0.129 0.000 0.640 183 V HN 0.599 nan 8.190 nan 0.000 0.445 184 K N -0.164 120.120 120.400 -0.193 0.000 2.152 184 K HA -0.279 4.042 4.320 0.001 0.000 0.206 184 K C 2.185 178.639 176.600 -0.243 0.000 1.048 184 K CA 1.784 57.928 56.287 -0.238 0.000 0.933 184 K CB -0.101 32.327 32.500 -0.119 0.000 0.721 184 K HN 0.247 nan 8.250 nan 0.000 0.447 185 K N 1.021 121.323 120.400 -0.164 0.000 2.062 185 K HA -0.014 4.307 4.320 0.001 0.000 0.205 185 K C 1.900 178.404 176.600 -0.161 0.000 1.051 185 K CA 1.177 57.386 56.287 -0.129 0.000 0.941 185 K CB -0.329 32.126 32.500 -0.076 0.000 0.719 185 K HN 0.165 nan 8.250 nan 0.000 0.440 186 L N 0.332 121.451 121.223 -0.174 0.000 2.012 186 L HA -0.213 4.128 4.340 0.001 0.000 0.210 186 L C 2.322 179.045 176.870 -0.245 0.000 1.073 186 L CA 1.349 56.088 54.840 -0.168 0.000 0.748 186 L CB -0.521 41.449 42.059 -0.148 0.000 0.891 186 L HN 0.145 nan 8.230 nan 0.000 0.431 187 L N -0.663 120.298 121.223 -0.438 0.000 2.012 187 L HA -0.228 4.112 4.340 0.001 0.000 0.210 187 L C 2.570 179.105 176.870 -0.559 0.000 1.073 187 L CA 1.460 55.862 54.840 -0.730 0.000 0.748 187 L CB -0.691 40.403 42.059 -1.608 0.000 0.891 187 L HN 0.296 nan 8.230 nan 0.000 0.431 188 E N -0.141 119.783 120.200 -0.459 0.000 2.118 188 E HA -0.183 4.168 4.350 0.001 0.000 0.195 188 E C 2.260 178.733 176.600 -0.211 0.000 0.992 188 E CA 1.411 57.709 56.400 -0.170 0.000 0.804 188 E CB -0.124 29.529 29.700 -0.078 0.000 0.741 188 E HN 0.362 nan 8.360 nan 0.000 0.458 189 S N -0.810 114.805 115.700 -0.141 0.000 2.474 189 S HA -0.023 4.448 4.470 0.001 0.000 0.235 189 S C 1.421 176.041 174.600 0.034 0.000 0.997 189 S CA 0.830 59.011 58.200 -0.032 0.000 0.949 189 S CB 0.239 63.432 63.200 -0.012 0.000 0.766 189 S HN 0.570 nan 8.310 nan 0.000 0.517 190 G N 0.619 109.387 108.800 -0.054 0.000 2.154 190 G HA2 -0.066 3.894 3.960 0.001 0.000 0.186 190 G HA3 -0.066 3.894 3.960 0.001 0.000 0.186 190 G C 0.134 175.072 174.900 0.063 0.000 1.000 190 G CA -0.190 44.963 45.100 0.088 0.000 0.664 190 G HN 0.790 nan 8.290 nan 0.000 0.513 191 A N 0.118 122.931 122.820 -0.012 0.000 2.507 191 A HA 0.429 4.749 4.320 0.001 0.000 0.235 191 A C 0.589 178.172 177.584 -0.001 0.000 1.070 191 A CA 0.783 52.811 52.037 -0.015 0.000 0.768 191 A CB 0.276 19.240 19.000 -0.060 0.000 1.011 191 A HN 0.510 nan 8.150 nan 0.000 0.502 192 D N 2.205 122.614 120.400 0.015 0.000 2.374 192 D HA 0.075 4.716 4.640 0.001 0.000 0.240 192 D C 1.145 177.457 176.300 0.020 0.000 1.229 192 D CA 0.023 54.041 54.000 0.029 0.000 0.895 192 D CB 0.949 41.768 40.800 0.031 0.000 1.046 192 D HN 0.216 nan 8.370 nan 0.000 0.498 193 V N 4.946 124.875 119.914 0.026 0.000 2.660 193 V HA -0.243 3.878 4.120 0.001 0.000 0.257 193 V C 1.280 177.390 176.094 0.026 0.000 1.088 193 V CA 1.760 64.071 62.300 0.019 0.000 1.106 193 V CB -0.228 31.628 31.823 0.054 0.000 0.686 193 V HN 0.518 nan 8.190 nan 0.000 0.481 194 N N -1.062 117.656 118.700 0.030 0.000 2.322 194 N HA 0.064 4.805 4.740 0.001 0.000 0.181 194 N C 0.520 176.053 175.510 0.039 0.000 1.088 194 N CA 0.069 53.137 53.050 0.031 0.000 0.885 194 N CB 0.022 38.521 38.487 0.021 0.000 1.013 194 N HN 0.440 nan 8.380 nan 0.000 0.472 195 Q N 1.024 120.844 119.800 0.033 0.000 2.300 195 Q HA 0.279 4.620 4.340 0.001 0.000 0.262 195 Q C 0.701 176.725 176.000 0.040 0.000 1.109 195 Q CA -0.020 55.796 55.803 0.021 0.000 0.905 195 Q CB 0.866 29.611 28.738 0.013 0.000 1.280 195 Q HN 0.275 nan 8.270 nan 0.000 0.426 196 G N 2.403 111.204 108.800 0.003 0.000 3.434 196 G HA2 0.254 4.215 3.960 0.001 0.000 0.197 196 G HA3 0.254 4.215 3.960 0.001 0.000 0.197 196 G C -0.759 173.878 174.900 -0.439 0.000 1.559 196 G CA -0.235 44.840 45.100 -0.042 0.000 0.852 196 G HN 0.407 nan 8.290 nan 0.000 0.682 197 K N 0.408 120.271 120.400 -0.896 0.000 2.483 197 K HA 0.497 4.818 4.320 0.001 0.000 0.256 197 K C 0.641 177.010 176.600 -0.386 0.000 0.961 197 K CA 0.342 56.187 56.287 -0.735 0.000 0.873 197 K CB 0.614 32.462 32.500 -1.086 0.000 1.107 197 K HN 1.043 nan 8.250 nan 0.000 0.432 198 G N 3.413 112.070 108.800 -0.238 0.000 2.591 198 G HA2 -0.385 3.575 3.960 0.001 0.000 0.298 198 G HA3 -0.385 3.575 3.960 0.001 0.000 0.298 198 G C 0.523 175.351 174.900 -0.120 0.000 1.195 198 G CA 0.396 45.405 45.100 -0.151 0.000 0.989 198 G HN 0.695 nan 8.290 nan 0.000 0.551 199 Q N 0.587 120.327 119.800 -0.101 0.000 2.425 199 Q HA 0.171 4.511 4.340 0.001 0.000 0.204 199 Q C 0.164 176.119 176.000 -0.075 0.000 0.933 199 Q CA 0.382 56.140 55.803 -0.074 0.000 0.939 199 Q CB 0.275 28.970 28.738 -0.071 0.000 1.044 199 Q HN 0.483 nan 8.270 nan 0.000 0.513 200 D N 1.286 121.623 120.400 -0.105 0.000 2.325 200 D HA 0.052 4.693 4.640 0.001 0.000 0.251 200 D C -0.435 175.938 176.300 0.122 0.000 1.196 200 D CA -0.025 53.949 54.000 -0.045 0.000 0.866 200 D CB 0.816 41.600 40.800 -0.027 0.000 1.101 200 D HN 0.056 nan 8.370 nan 0.000 0.476 201 S N 3.188 119.115 115.700 0.378 0.000 2.646 201 S HA 0.443 4.913 4.470 0.001 0.000 0.276 201 S C -1.748 173.054 174.600 0.337 0.000 1.222 201 S CA -1.109 57.265 58.200 0.290 0.000 1.014 201 S CB 1.856 65.175 63.200 0.198 0.000 0.991 201 S HN 0.189 nan 8.310 nan 0.000 0.533 202 P HA -0.147 nan 4.420 nan 0.000 0.216 202 P C 1.586 178.927 177.300 0.068 0.000 1.157 202 P CA 0.708 63.910 63.100 0.171 0.000 0.880 202 P CB -0.055 31.702 31.700 0.094 0.000 0.791 203 L N -1.569 119.661 121.223 0.012 0.000 2.191 203 L HA -0.182 4.158 4.340 0.001 0.000 0.212 203 L C 2.135 178.973 176.870 -0.054 0.000 1.103 203 L CA 1.913 56.715 54.840 -0.064 0.000 0.769 203 L CB -1.368 40.567 42.059 -0.207 0.000 0.908 203 L HN 0.074 nan 8.230 nan 0.000 0.438 204 H N -1.287 117.816 119.070 0.055 0.000 2.299 204 H HA -0.012 4.545 4.556 0.001 0.000 0.302 204 H C 2.196 177.572 175.328 0.080 0.000 1.078 204 H CA 1.472 57.566 56.048 0.076 0.000 1.323 204 H CB -0.115 29.701 29.762 0.090 0.000 1.381 204 H HN 0.452 nan 8.280 nan 0.000 0.498 205 A N 0.351 123.287 122.820 0.194 0.000 1.933 205 A HA -0.139 4.181 4.320 0.001 0.000 0.218 205 A C 2.499 180.076 177.584 -0.012 0.000 1.175 205 A CA 1.549 53.599 52.037 0.021 0.000 0.628 205 A CB -0.777 18.035 19.000 -0.313 0.000 0.814 205 A HN 0.257 nan 8.150 nan 0.000 0.444 206 V N -0.447 119.471 119.914 0.005 0.000 2.515 206 V HA -0.196 3.925 4.120 0.001 0.000 0.250 206 V C 2.899 179.034 176.094 0.069 0.000 1.058 206 V CA 1.753 64.065 62.300 0.020 0.000 1.064 206 V CB -0.821 31.024 31.823 0.036 0.000 0.675 206 V HN 0.615 nan 8.190 nan 0.000 0.461 207 A N -0.585 122.314 122.820 0.130 0.000 2.016 207 A HA -0.094 4.227 4.320 0.001 0.000 0.217 207 A C 2.356 179.996 177.584 0.093 0.000 1.162 207 A CA 0.964 53.095 52.037 0.156 0.000 0.662 207 A CB -0.352 18.824 19.000 0.292 0.000 0.812 207 A HN 0.453 nan 8.150 nan 0.000 0.450 208 R N -0.942 119.609 120.500 0.085 0.000 2.073 208 R HA -0.090 4.251 4.340 0.001 0.000 0.234 208 R C 2.211 178.527 176.300 0.028 0.000 1.134 208 R CA 1.804 57.938 56.100 0.057 0.000 0.952 208 R CB -0.676 29.657 30.300 0.055 0.000 0.850 208 R HN 0.449 nan 8.270 nan 0.000 0.433 209 T N 0.052 114.615 114.554 0.014 0.000 2.778 209 T HA -0.186 4.164 4.350 0.001 0.000 0.269 209 T C 1.050 175.747 174.700 -0.005 0.000 1.050 209 T CA 1.435 63.533 62.100 -0.003 0.000 1.137 209 T CB -0.246 68.611 68.868 -0.018 0.000 0.860 209 T HN 0.564 nan 8.240 nan 0.000 0.468 210 A N 0.654 123.474 122.820 -0.001 0.000 2.905 210 A HA -0.168 4.153 4.320 0.001 0.000 0.260 210 A C 1.013 178.579 177.584 -0.030 0.000 1.398 210 A CA 0.874 52.898 52.037 -0.022 0.000 0.840 210 A CB -2.330 16.655 19.000 -0.025 0.000 1.059 210 A HN 0.493 nan 8.150 nan 0.000 0.647 211 S N -0.202 115.487 115.700 -0.018 0.000 2.437 211 S HA 0.321 4.791 4.470 0.001 0.000 0.304 211 S C 1.239 175.826 174.600 -0.021 0.000 1.167 211 S CA 0.425 58.614 58.200 -0.019 0.000 1.106 211 S CB 0.025 63.215 63.200 -0.016 0.000 1.099 211 S HN 0.533 nan 8.310 nan 0.000 0.524 212 E N 3.095 123.275 120.200 -0.034 0.000 2.051 212 E HA -0.199 4.152 4.350 0.001 0.000 0.192 212 E C 1.767 178.360 176.600 -0.012 0.000 0.991 212 E CA 1.270 57.645 56.400 -0.042 0.000 0.799 212 E CB -0.083 29.590 29.700 -0.046 0.000 0.748 212 E HN 0.795 nan 8.360 nan 0.000 0.449 213 E N 1.263 121.460 120.200 -0.006 0.000 2.065 213 E HA -0.208 4.143 4.350 0.001 0.000 0.201 213 E C 1.959 178.568 176.600 0.015 0.000 1.016 213 E CA 1.279 57.682 56.400 0.006 0.000 0.818 213 E CB -0.204 29.496 29.700 -0.001 0.000 0.749 213 E HN 0.188 nan 8.360 nan 0.000 0.453 214 L N -0.398 120.829 121.223 0.007 0.000 2.109 214 L HA -0.059 4.282 4.340 0.001 0.000 0.207 214 L C 2.504 179.398 176.870 0.040 0.000 1.086 214 L CA 0.829 55.674 54.840 0.007 0.000 0.760 214 L CB -0.503 41.549 42.059 -0.013 0.000 0.910 214 L HN 0.251 nan 8.230 nan 0.000 0.437 215 A N -0.782 122.076 122.820 0.063 0.000 1.902 215 A HA -0.240 4.080 4.320 0.001 0.000 0.217 215 A C 2.380 180.050 177.584 0.143 0.000 1.181 215 A CA 1.864 53.985 52.037 0.141 0.000 0.623 215 A CB -1.146 17.950 19.000 0.161 0.000 0.818 215 A HN 0.527 nan 8.150 nan 0.000 0.443 216 C N -1.515 117.844 119.300 0.097 0.000 2.435 216 C HA -0.018 4.443 4.460 0.001 0.000 0.279 216 C C 2.517 177.578 174.990 0.119 0.000 1.321 216 C CA 1.087 60.166 59.018 0.101 0.000 1.752 216 C CB -1.324 26.459 27.740 0.071 0.000 1.959 216 C HN 0.657 nan 8.230 nan 0.000 0.500 217 L N 0.369 121.656 121.223 0.106 0.000 2.023 217 L HA 0.001 4.341 4.340 0.001 0.000 0.205 217 L C 2.357 179.327 176.870 0.167 0.000 1.073 217 L CA 1.725 56.644 54.840 0.132 0.000 0.745 217 L CB -0.748 41.340 42.059 0.049 0.000 0.900 217 L HN 0.258 nan 8.230 nan 0.000 0.435 218 L N -1.328 119.950 121.223 0.092 0.000 2.081 218 L HA -0.297 4.044 4.340 0.001 0.000 0.212 218 L C 2.525 179.474 176.870 0.132 0.000 1.080 218 L CA 1.786 56.675 54.840 0.081 0.000 0.754 218 L CB -0.529 41.554 42.059 0.041 0.000 0.893 218 L HN 0.400 nan 8.230 nan 0.000 0.433 219 M N -0.762 118.917 119.600 0.131 0.000 2.193 219 M HA -0.166 4.315 4.480 0.001 0.000 0.265 219 M C 1.713 178.086 176.300 0.121 0.000 1.071 219 M CA 1.421 56.788 55.300 0.112 0.000 1.140 219 M CB -0.344 32.327 32.600 0.118 0.000 1.369 219 M HN 0.071 nan 8.290 nan 0.000 0.423 220 D N 0.127 120.619 120.400 0.152 0.000 2.203 220 D HA -0.161 4.480 4.640 0.001 0.000 0.199 220 D C 1.106 177.409 176.300 0.005 0.000 0.997 220 D CA 1.483 55.551 54.000 0.114 0.000 0.863 220 D CB -0.170 40.740 40.800 0.183 0.000 0.928 220 D HN 0.318 nan 8.370 nan 0.000 0.458 221 F N -0.982 118.973 119.950 0.008 0.000 2.660 221 F HA 0.305 4.832 4.527 0.000 0.000 0.302 221 F C 1.570 177.367 175.800 -0.005 0.000 1.103 221 F CA 0.038 58.019 58.000 -0.032 0.000 1.340 221 F CB 0.683 39.600 39.000 -0.138 0.000 1.048 221 F HN -0.028 nan 8.300 nan 0.000 0.551 222 G N 0.929 109.799 108.800 0.117 0.000 2.171 222 G HA2 -0.126 3.835 3.960 0.001 0.000 0.238 222 G HA3 -0.126 3.835 3.960 0.001 0.000 0.238 222 G C 0.312 175.243 174.900 0.052 0.000 1.039 222 G CA -0.212 44.929 45.100 0.068 0.000 0.759 222 G HN 0.618 nan 8.290 nan 0.000 0.501 223 A N -0.191 122.658 122.820 0.048 0.000 2.520 223 A HA 0.456 4.777 4.320 0.001 0.000 0.235 223 A C 0.597 178.156 177.584 -0.042 0.000 1.065 223 A CA 0.690 52.727 52.037 -0.000 0.000 0.764 223 A CB 0.376 19.365 19.000 -0.017 0.000 1.002 223 A HN 0.594 nan 8.150 nan 0.000 0.502 224 D N 1.499 121.862 120.400 -0.063 0.000 2.336 224 D HA 0.208 4.849 4.640 0.001 0.000 0.249 224 D C 1.514 177.712 176.300 -0.170 0.000 1.213 224 D CA 0.606 54.556 54.000 -0.084 0.000 0.870 224 D CB 0.744 41.512 40.800 -0.052 0.000 1.076 224 D HN 0.525 nan 8.370 nan 0.000 0.483 225 T N 0.022 114.461 114.554 -0.191 0.000 3.118 225 T HA -0.081 4.270 4.350 0.001 0.000 0.260 225 T C 1.249 175.804 174.700 -0.241 0.000 1.139 225 T CA 0.433 62.342 62.100 -0.319 0.000 1.085 225 T CB 0.117 68.806 68.868 -0.299 0.000 0.934 225 T HN 0.219 nan 8.240 nan 0.000 0.518 226 Q N 0.105 119.824 119.800 -0.136 0.000 2.247 226 Q HA 0.644 4.985 4.340 0.001 0.000 0.211 226 Q C 1.032 177.010 176.000 -0.037 0.000 0.861 226 Q CA -0.031 55.728 55.803 -0.073 0.000 0.949 226 Q CB 0.475 29.189 28.738 -0.040 0.000 1.115 226 Q HN 0.884 nan 8.270 nan 0.000 0.507 227 A N 1.625 124.417 122.820 -0.048 0.000 2.407 227 A HA 0.475 4.796 4.320 0.001 0.000 0.248 227 A C 0.077 177.753 177.584 0.154 0.000 1.082 227 A CA -0.075 51.984 52.037 0.036 0.000 0.785 227 A CB 0.365 19.390 19.000 0.042 0.000 1.020 227 A HN 0.350 nan 8.150 nan 0.000 0.489 228 K N 1.803 122.288 120.400 0.143 0.000 2.270 228 K HA 0.294 4.615 4.320 0.001 0.000 0.255 228 K C -0.378 176.234 176.600 0.021 0.000 0.936 228 K CA -0.893 55.469 56.287 0.125 0.000 0.809 228 K CB 1.476 34.009 32.500 0.054 0.000 1.131 228 K HN 0.869 nan 8.250 nan 0.000 0.427 229 N N 1.162 119.761 118.700 -0.167 0.000 2.374 229 N HA 0.088 4.829 4.740 0.001 0.000 0.284 229 N C 0.840 176.275 175.510 -0.125 0.000 1.280 229 N CA -0.173 52.723 53.050 -0.256 0.000 0.963 229 N CB -0.098 38.084 38.487 -0.507 0.000 1.141 229 N HN 0.495 nan 8.380 nan 0.000 0.565 230 A N -1.095 121.657 122.820 -0.115 0.000 1.969 230 A HA -0.110 4.211 4.320 0.001 0.000 0.218 230 A C 1.547 179.097 177.584 -0.057 0.000 1.169 230 A CA 1.269 53.264 52.037 -0.071 0.000 0.635 230 A CB -0.902 18.059 19.000 -0.064 0.000 0.810 230 A HN 0.647 nan 8.150 nan 0.000 0.445 231 E N -1.221 118.938 120.200 -0.068 0.000 2.463 231 E HA 0.338 4.688 4.350 0.001 0.000 0.191 231 E C 1.366 177.947 176.600 -0.032 0.000 1.083 231 E CA 0.550 56.924 56.400 -0.044 0.000 0.872 231 E CB -0.887 28.789 29.700 -0.040 0.000 0.966 231 E HN 1.421 nan 8.360 nan 0.000 0.491 232 G N -0.075 108.703 108.800 -0.036 0.000 2.245 232 G HA2 -0.367 3.594 3.960 0.001 0.000 0.264 232 G HA3 -0.367 3.594 3.960 0.001 0.000 0.264 232 G C 0.619 175.521 174.900 0.003 0.000 0.985 232 G CA 0.631 45.722 45.100 -0.014 0.000 0.625 232 G HN 0.878 nan 8.290 nan 0.000 0.536 233 K N 0.632 121.031 120.400 -0.003 0.000 2.185 233 K HA 0.787 5.107 4.320 0.001 0.000 0.271 233 K C 0.600 177.283 176.600 0.138 0.000 1.013 233 K CA 0.026 56.341 56.287 0.047 0.000 0.943 233 K CB 0.440 32.967 32.500 0.045 0.000 0.998 233 K HN 0.615 nan 8.250 nan 0.000 0.468 234 R N 1.751 122.344 120.500 0.155 0.000 2.543 234 R HA 0.216 4.557 4.340 0.001 0.000 0.268 234 R C -1.540 174.869 176.300 0.182 0.000 1.067 234 R CA -1.833 54.379 56.100 0.186 0.000 1.142 234 R CB 1.088 31.424 30.300 0.060 0.000 1.110 234 R HN 0.492 nan 8.270 nan 0.000 0.549 235 P HA -0.165 nan 4.420 nan 0.000 0.215 235 P C 1.246 178.650 177.300 0.173 0.000 1.157 235 P CA 0.741 63.796 63.100 -0.076 0.000 0.863 235 P CB 0.086 31.452 31.700 -0.555 0.000 0.787 236 V N 0.480 120.501 119.914 0.179 0.000 2.660 236 V HA -0.271 3.850 4.120 0.001 0.000 0.257 236 V C 1.721 177.955 176.094 0.233 0.000 1.088 236 V CA 2.028 64.599 62.300 0.450 0.000 1.106 236 V CB -1.059 30.980 31.823 0.361 0.000 0.686 236 V HN 0.150 nan 8.190 nan 0.000 0.481 237 E N -0.609 119.691 120.200 0.167 0.000 2.371 237 E HA 0.001 4.351 4.350 0.001 0.000 0.194 237 E C 2.010 178.678 176.600 0.114 0.000 1.012 237 E CA 0.603 57.074 56.400 0.119 0.000 0.860 237 E CB -0.010 29.748 29.700 0.097 0.000 0.811 237 E HN 0.575 nan 8.360 nan 0.000 0.502 238 L N 0.718 122.030 121.223 0.149 0.000 2.179 238 L HA 0.027 4.368 4.340 0.001 0.000 0.208 238 L C 1.218 178.144 176.870 0.093 0.000 1.096 238 L CA 0.046 54.962 54.840 0.127 0.000 0.779 238 L CB 0.165 42.325 42.059 0.168 0.000 0.922 238 L HN 0.062 nan 8.230 nan 0.000 0.443 239 V N 1.011 120.995 119.914 0.117 0.000 2.614 239 V HA 0.219 4.340 4.120 0.001 0.000 0.291 239 V C -1.854 174.251 176.094 0.018 0.000 1.049 239 V CA -1.768 60.559 62.300 0.045 0.000 1.038 239 V CB 0.551 32.347 31.823 -0.045 0.000 0.980 239 V HN -0.010 nan 8.190 nan 0.000 0.481 240 P HA 0.025 nan 4.420 nan 0.000 0.265 240 P C -2.036 175.261 177.300 -0.006 0.000 1.167 240 P CA -0.600 62.502 63.100 0.002 0.000 0.760 240 P CB -0.208 31.489 31.700 -0.006 0.000 0.783 241 P HA -0.222 nan 4.420 nan 0.000 0.216 241 P C 1.154 178.447 177.300 -0.011 0.000 1.157 241 P CA 1.699 64.798 63.100 -0.001 0.000 0.880 241 P CB -0.188 31.513 31.700 0.003 0.000 0.791 242 E N -0.275 119.917 120.200 -0.013 0.000 2.516 242 E HA -0.019 4.332 4.350 0.001 0.000 0.199 242 E C 0.532 177.115 176.600 -0.028 0.000 1.069 242 E CA 0.235 56.625 56.400 -0.017 0.000 0.876 242 E CB -0.404 29.288 29.700 -0.013 0.000 0.843 242 E HN 0.044 nan 8.360 nan 0.000 0.530 243 S N 1.863 117.540 115.700 -0.039 0.000 2.565 243 S HA 0.226 4.696 4.470 0.001 0.000 0.274 243 S C -1.894 172.658 174.600 -0.080 0.000 1.309 243 S CA -1.452 56.712 58.200 -0.062 0.000 1.043 243 S CB 1.270 64.424 63.200 -0.077 0.000 0.939 243 S HN -0.092 nan 8.310 nan 0.000 0.504 244 P HA 0.119 nan 4.420 nan 0.000 0.242 244 P C 1.046 178.252 177.300 -0.158 0.000 1.197 244 P CA 0.311 63.355 63.100 -0.093 0.000 0.765 244 P CB 0.104 31.762 31.700 -0.070 0.000 0.936 245 L N -0.795 120.286 121.223 -0.236 0.000 2.046 245 L HA -0.185 4.156 4.340 0.001 0.000 0.208 245 L C 2.388 178.964 176.870 -0.490 0.000 1.077 245 L CA 1.464 56.016 54.840 -0.480 0.000 0.747 245 L CB -1.078 40.638 42.059 -0.571 0.000 0.896 245 L HN 0.016 nan 8.230 nan 0.000 0.432 246 A N 0.072 122.746 122.820 -0.243 0.000 1.852 246 A HA -0.381 3.940 4.320 0.001 0.000 0.217 246 A C 2.444 179.999 177.584 -0.048 0.000 1.215 246 A CA 2.990 54.972 52.037 -0.091 0.000 0.641 246 A CB -1.298 17.682 19.000 -0.033 0.000 0.838 246 A HN 0.438 nan 8.150 nan 0.000 0.450 247 Q N -1.027 118.745 119.800 -0.047 0.000 2.268 247 Q HA -0.136 4.204 4.340 0.001 0.000 0.210 247 Q C 2.153 178.147 176.000 -0.011 0.000 0.988 247 Q CA 2.132 57.924 55.803 -0.019 0.000 0.883 247 Q CB -1.080 27.645 28.738 -0.023 0.000 0.911 247 Q HN 0.841 nan 8.270 nan 0.000 0.430 248 L N -1.513 119.671 121.223 -0.065 0.000 2.095 248 L HA 0.166 4.507 4.340 0.001 0.000 0.204 248 L C 2.335 179.278 176.870 0.122 0.000 1.080 248 L CA 1.355 56.178 54.840 -0.029 0.000 0.759 248 L CB -0.157 41.827 42.059 -0.126 0.000 0.914 248 L HN 0.545 nan 8.230 nan 0.000 0.439 249 F N -1.077 118.875 119.950 0.004 0.000 2.546 249 F HA -0.159 4.369 4.527 0.001 0.000 0.298 249 F C 2.102 177.904 175.800 0.003 0.000 1.120 249 F CA 0.446 58.446 58.000 0.001 0.000 1.456 249 F CB -0.153 38.844 39.000 -0.004 0.000 1.088 249 F HN 0.287 nan 8.300 nan 0.000 0.572 250 L N -0.049 121.278 121.223 0.175 0.000 2.379 250 L HA 0.159 4.499 4.340 0.001 0.000 0.190 250 L C 2.410 179.323 176.870 0.072 0.000 1.111 250 L CA 1.357 56.258 54.840 0.102 0.000 0.820 250 L CB -1.689 40.413 42.059 0.072 0.000 1.046 250 L HN 0.088 nan 8.230 nan 0.000 0.485 251 E N 0.893 121.128 120.200 0.059 0.000 2.164 251 E HA -0.176 4.175 4.350 0.001 0.000 0.206 251 E C 1.815 178.447 176.600 0.052 0.000 1.032 251 E CA 3.062 59.489 56.400 0.045 0.000 0.832 251 E CB -1.297 28.425 29.700 0.037 0.000 0.742 251 E HN 1.257 nan 8.360 nan 0.000 0.460 255 P HA 0.492 nan 4.420 nan 0.000 0.277 255 P C -2.255 175.059 177.300 0.023 0.000 1.240 255 P CA -0.886 62.225 63.100 0.018 0.000 0.798 255 P CB 0.110 31.819 31.700 0.014 0.000 0.979 256 P HA 0.177 nan 4.420 nan 0.000 0.274 256 P C -0.362 176.955 177.300 0.029 0.000 1.246 256 P CA -0.555 62.565 63.100 0.033 0.000 0.795 256 P CB 0.243 31.965 31.700 0.037 0.000 1.006 257 S N 0.678 116.397 115.700 0.032 0.000 2.576 257 S HA -0.012 4.459 4.470 0.001 0.000 0.272 257 S C 1.135 175.749 174.600 0.024 0.000 1.352 257 S CA -0.548 57.664 58.200 0.020 0.000 1.021 257 S CB 0.058 63.263 63.200 0.010 0.000 0.887 257 S HN 0.424 nan 8.310 nan 0.000 0.542 258 L N 1.868 123.098 121.223 0.010 0.000 2.129 258 L HA -0.088 4.253 4.340 0.001 0.000 0.212 258 L C 2.359 179.244 176.870 0.024 0.000 1.087 258 L CA 1.782 56.630 54.840 0.013 0.000 0.757 258 L CB -0.791 41.268 42.059 0.000 0.000 0.896 258 L HN 0.886 nan 8.230 nan 0.000 0.434 259 M N -1.470 118.136 119.600 0.011 0.000 2.086 259 M HA -0.225 4.255 4.480 0.001 0.000 0.261 259 M C 2.295 178.701 176.300 0.177 0.000 1.067 259 M CA 1.982 57.298 55.300 0.027 0.000 1.116 259 M CB -0.373 32.143 32.600 -0.140 0.000 1.348 259 M HN 0.337 nan 8.290 nan 0.000 0.407 260 Q N 1.013 120.916 119.800 0.170 0.000 2.124 260 Q HA -0.109 4.232 4.340 0.001 0.000 0.202 260 Q C 1.651 177.704 176.000 0.088 0.000 0.977 260 Q CA 1.719 57.625 55.803 0.172 0.000 0.850 260 Q CB -0.523 28.283 28.738 0.114 0.000 0.901 260 Q HN 0.549 nan 8.270 nan 0.000 0.429 261 L N -0.863 120.401 121.223 0.069 0.000 2.093 261 L HA -0.199 4.141 4.340 0.001 0.000 0.208 261 L C 2.433 179.332 176.870 0.049 0.000 1.085 261 L CA 0.999 55.867 54.840 0.046 0.000 0.755 261 L CB -0.455 41.624 42.059 0.034 0.000 0.904 261 L HN 0.364 nan 8.230 nan 0.000 0.435 262 C N -0.756 118.585 119.300 0.068 0.000 2.440 262 C HA -0.128 4.333 4.460 0.001 0.000 0.278 262 C C 2.957 177.996 174.990 0.082 0.000 1.295 262 C CA 0.588 59.649 59.018 0.071 0.000 1.738 262 C CB -0.889 26.897 27.740 0.076 0.000 1.987 262 C HN 0.493 nan 8.230 nan 0.000 0.492 263 R N 1.106 121.665 120.500 0.097 0.000 2.070 263 R HA -0.117 4.224 4.340 0.001 0.000 0.233 263 R C 2.088 178.384 176.300 -0.007 0.000 1.137 263 R CA 1.666 57.768 56.100 0.003 0.000 0.945 263 R CB -0.513 29.665 30.300 -0.204 0.000 0.845 263 R HN 0.459 nan 8.270 nan 0.000 0.430 264 L N 0.381 121.600 121.223 -0.006 0.000 2.021 264 L HA -0.247 4.093 4.340 0.001 0.000 0.215 264 L C 2.873 179.773 176.870 0.049 0.000 1.074 264 L CA 1.775 56.628 54.840 0.022 0.000 0.760 264 L CB -0.561 41.512 42.059 0.023 0.000 0.889 264 L HN 0.232 nan 8.230 nan 0.000 0.433 265 R N 0.703 121.228 120.500 0.042 0.000 2.066 265 R HA -0.094 4.246 4.340 0.001 0.000 0.232 265 R C 2.072 178.393 176.300 0.036 0.000 1.131 265 R CA 1.617 57.737 56.100 0.034 0.000 0.955 265 R CB -0.611 29.703 30.300 0.024 0.000 0.851 265 R HN 0.275 nan 8.270 nan 0.000 0.432 266 I N 0.308 120.914 120.570 0.059 0.000 2.142 266 I HA -0.270 3.901 4.170 0.001 0.000 0.240 266 I C 2.353 178.580 176.117 0.184 0.000 1.078 266 I CA 1.547 62.899 61.300 0.088 0.000 1.343 266 I CB -0.326 37.755 38.000 0.134 0.000 1.046 266 I HN 0.143 nan 8.210 nan 0.000 0.405 267 R N 0.705 121.352 120.500 0.245 0.000 2.154 267 R HA -0.241 4.099 4.340 0.001 0.000 0.248 267 R C 2.271 178.766 176.300 0.326 0.000 1.155 267 R CA 1.373 57.712 56.100 0.398 0.000 0.979 267 R CB -0.427 30.038 30.300 0.275 0.000 0.869 267 R HN 0.351 nan 8.270 nan 0.000 0.452 268 K N 0.487 120.982 120.400 0.158 0.000 2.209 268 K HA -0.122 4.199 4.320 0.001 0.000 0.204 268 K C 1.614 178.213 176.600 -0.002 0.000 1.048 268 K CA 1.178 57.519 56.287 0.089 0.000 0.940 268 K CB 0.056 32.584 32.500 0.048 0.000 0.729 268 K HN 0.281 nan 8.250 nan 0.000 0.451 269 C N 0.447 119.674 119.300 -0.121 0.000 2.500 269 C HA 0.131 4.592 4.460 0.001 0.000 0.273 269 C C 0.595 175.284 174.990 -0.501 0.000 1.428 269 C CA -0.528 58.286 59.018 -0.341 0.000 1.766 269 C CB -1.274 26.159 27.740 -0.512 0.000 1.817 269 C HN 0.108 nan 8.230 nan 0.000 0.543 270 F N 0.821 120.693 119.950 -0.129 0.000 2.425 270 F HA 0.563 5.091 4.527 0.001 0.000 0.331 270 F C 1.149 176.796 175.800 -0.256 0.000 1.085 270 F CA -0.308 57.522 58.000 -0.284 0.000 1.028 270 F CB 0.319 38.970 39.000 -0.582 0.000 1.177 270 F HN 0.092 nan 8.300 nan 0.000 0.487 271 G N 1.685 110.481 108.800 -0.007 0.000 2.653 271 G HA2 0.313 4.273 3.960 0.001 0.000 0.265 271 G HA3 0.313 4.273 3.960 0.001 0.000 0.265 271 G C -0.193 174.722 174.900 0.025 0.000 1.237 271 G CA -0.765 44.341 45.100 0.010 0.000 0.946 271 G HN 0.443 nan 8.290 nan 0.000 0.522 272 I N 0.463 121.089 120.570 0.094 0.000 2.668 272 I HA -0.029 4.142 4.170 0.001 0.000 0.285 272 I C 1.035 177.244 176.117 0.154 0.000 1.168 272 I CA 0.925 62.318 61.300 0.155 0.000 1.424 272 I CB -0.133 37.932 38.000 0.108 0.000 1.377 272 I HN 0.759 nan 8.210 nan 0.000 0.560 273 Q N 4.278 124.229 119.800 0.252 0.000 2.453 273 Q HA -0.221 4.120 4.340 0.001 0.000 0.294 273 Q C 0.258 176.391 176.000 0.222 0.000 1.295 273 Q CA 0.434 56.385 55.803 0.246 0.000 0.853 273 Q CB -0.673 28.154 28.738 0.150 0.000 1.193 273 Q HN 0.687 nan 8.270 nan 0.000 0.461 274 Q N -1.919 117.905 119.800 0.040 0.000 2.214 274 Q HA 0.066 4.407 4.340 0.001 0.000 0.229 274 Q C 0.782 176.425 176.000 -0.595 0.000 0.835 274 Q CA 0.361 56.023 55.803 -0.236 0.000 0.953 274 Q CB 0.378 29.033 28.738 -0.139 0.000 1.131 274 Q HN 0.624 nan 8.270 nan 0.000 0.501 275 H N 0.299 119.179 119.070 -0.317 0.000 2.457 275 H HA -0.148 4.409 4.556 0.001 0.000 0.297 275 H C 1.915 176.932 175.328 -0.518 0.000 1.092 275 H CA 1.909 57.628 56.048 -0.548 0.000 1.309 275 H CB -0.437 29.203 29.762 -0.204 0.000 1.382 275 H HN 0.592 nan 8.280 nan 0.000 0.535 276 H N 0.789 119.780 119.070 -0.133 0.000 2.394 276 H HA -0.121 4.436 4.556 0.001 0.000 0.297 276 H C 1.564 176.789 175.328 -0.172 0.000 1.113 276 H CA 1.489 57.469 56.048 -0.112 0.000 1.277 276 H CB -0.241 29.488 29.762 -0.055 0.000 1.370 276 H HN 0.227 nan 8.280 nan 0.000 0.506 277 K N 0.536 120.476 120.400 -0.767 0.000 2.360 277 K HA -0.077 4.244 4.320 0.001 0.000 0.201 277 K C 1.845 178.269 176.600 -0.293 0.000 1.046 277 K CA 1.218 57.235 56.287 -0.450 0.000 0.940 277 K CB -0.128 32.153 32.500 -0.365 0.000 0.748 277 K HN 0.435 nan 8.250 nan 0.000 0.465 278 I N 1.216 121.512 120.570 -0.457 0.000 2.657 278 I HA -0.268 3.903 4.170 0.001 0.000 0.261 278 I C 1.802 177.882 176.117 -0.062 0.000 1.212 278 I CA 1.052 62.226 61.300 -0.211 0.000 1.453 278 I CB -0.440 37.434 38.000 -0.210 0.000 1.092 278 I HN 0.185 nan 8.210 nan 0.000 0.452 279 T N 0.484 115.003 114.554 -0.058 0.000 2.833 279 T HA -0.156 4.194 4.350 0.001 0.000 0.269 279 T C 1.808 176.515 174.700 0.011 0.000 1.054 279 T CA 1.117 63.216 62.100 -0.003 0.000 1.135 279 T CB -0.069 68.812 68.868 0.021 0.000 0.869 279 T HN 0.383 nan 8.240 nan 0.000 0.466 280 K N 0.531 120.937 120.400 0.010 0.000 2.365 280 K HA 0.116 4.437 4.320 0.001 0.000 0.199 280 K C 0.570 177.192 176.600 0.037 0.000 1.045 280 K CA 0.264 56.567 56.287 0.026 0.000 0.962 280 K CB -0.210 32.308 32.500 0.030 0.000 0.759 280 K HN 0.360 nan 8.250 nan 0.000 0.469 281 L N 1.588 122.839 121.223 0.047 0.000 2.467 281 L HA 0.008 4.349 4.340 0.001 0.000 0.270 281 L C 0.340 177.233 176.870 0.038 0.000 1.205 281 L CA -0.427 54.446 54.840 0.055 0.000 0.828 281 L CB 0.512 42.618 42.059 0.078 0.000 1.101 281 L HN -0.183 nan 8.230 nan 0.000 0.479 282 V N 4.554 124.488 119.914 0.033 0.000 2.352 282 V HA 0.235 4.356 4.120 0.001 0.000 0.253 282 V C -0.023 176.086 176.094 0.026 0.000 1.083 282 V CA 0.101 62.417 62.300 0.025 0.000 0.993 282 V CB 0.267 32.102 31.823 0.020 0.000 1.111 282 V HN 0.359 nan 8.190 nan 0.000 0.490 283 L N 7.308 128.547 121.223 0.026 0.000 2.549 283 L HA 0.628 4.968 4.340 0.001 0.000 0.259 283 L C -2.659 174.225 176.870 0.023 0.000 0.934 283 L CA -1.410 53.447 54.840 0.028 0.000 0.865 283 L CB 2.669 44.752 42.059 0.041 0.000 1.352 283 L HN 0.265 nan 8.230 nan 0.000 0.410 284 P HA 0.070 nan 4.420 nan 0.000 0.262 284 P C 0.310 177.622 177.300 0.020 0.000 1.182 284 P CA 0.174 63.281 63.100 0.012 0.000 0.761 284 P CB 0.693 32.395 31.700 0.003 0.000 0.795 285 E N 2.931 123.142 120.200 0.018 0.000 2.130 285 E HA -0.275 4.076 4.350 0.001 0.000 0.196 285 E C 1.089 177.707 176.600 0.030 0.000 0.998 285 E CA 1.850 58.264 56.400 0.023 0.000 0.806 285 E CB -0.500 29.211 29.700 0.018 0.000 0.738 285 E HN 0.383 nan 8.360 nan 0.000 0.459 286 D N 0.001 120.414 120.400 0.022 0.000 2.133 286 D HA -0.196 4.445 4.640 0.001 0.000 0.192 286 D C 2.005 178.338 176.300 0.054 0.000 1.001 286 D CA 1.459 55.473 54.000 0.024 0.000 0.844 286 D CB -0.192 40.606 40.800 -0.004 0.000 0.944 286 D HN 0.321 nan 8.370 nan 0.000 0.447 287 L N 0.456 121.709 121.223 0.049 0.000 2.217 287 L HA -0.086 4.254 4.340 0.001 0.000 0.211 287 L C 2.405 179.355 176.870 0.133 0.000 1.107 287 L CA 0.723 55.624 54.840 0.101 0.000 0.783 287 L CB -0.161 41.934 42.059 0.060 0.000 0.919 287 L HN -0.054 nan 8.230 nan 0.000 0.442 288 K N -0.039 120.408 120.400 0.077 0.000 2.057 288 K HA -0.202 4.119 4.320 0.001 0.000 0.207 288 K C 2.142 178.769 176.600 0.045 0.000 1.049 288 K CA 1.339 57.658 56.287 0.053 0.000 0.931 288 K CB -0.097 32.423 32.500 0.034 0.000 0.714 288 K HN 0.368 nan 8.250 nan 0.000 0.440 289 Q N -0.346 119.489 119.800 0.059 0.000 2.123 289 Q HA -0.125 4.216 4.340 0.001 0.000 0.199 289 Q C 1.929 177.957 176.000 0.045 0.000 0.966 289 Q CA 1.023 56.855 55.803 0.049 0.000 0.845 289 Q CB -0.078 28.692 28.738 0.055 0.000 0.907 289 Q HN 0.240 nan 8.270 nan 0.000 0.439 290 F N 1.352 121.257 119.950 -0.075 0.000 2.069 290 F HA -0.213 4.314 4.527 0.000 0.000 0.298 290 F C 1.718 177.386 175.800 -0.221 0.000 1.113 290 F CA 1.357 59.272 58.000 -0.141 0.000 1.214 290 F CB -0.263 38.668 39.000 -0.115 0.000 0.978 290 F HN -0.039 nan 8.300 nan 0.000 0.474 291 L N -0.074 121.032 121.223 -0.195 0.000 2.127 291 L HA -0.219 4.122 4.340 0.001 0.000 0.211 291 L C 2.038 178.777 176.870 -0.219 0.000 1.089 291 L CA 1.058 55.740 54.840 -0.263 0.000 0.757 291 L CB -0.706 41.337 42.059 -0.027 0.000 0.899 291 L HN 0.230 nan 8.230 nan 0.000 0.434 292 L N -1.633 119.517 121.223 -0.121 0.000 2.611 292 L HA 0.076 4.417 4.340 0.001 0.000 0.229 292 L C 0.223 177.132 176.870 0.065 0.000 1.137 292 L CA -0.089 54.745 54.840 -0.009 0.000 0.901 292 L CB -0.453 41.615 42.059 0.014 0.000 1.098 292 L HN 0.261 nan 8.230 nan 0.000 0.456 293 H N -1.148 117.828 119.070 -0.158 0.000 2.791 293 H HA -0.162 4.394 4.556 0.001 0.000 0.302 293 H C -0.042 175.280 175.328 -0.010 0.000 1.198 293 H CA 0.324 56.302 56.048 -0.117 0.000 1.145 293 H CB -1.603 28.144 29.762 -0.024 0.000 1.385 293 H HN 0.244 nan 8.280 nan 0.000 0.409 294 L N 0.000 121.257 121.223 0.057 0.000 2.949 294 L HA 0.000 4.341 4.340 0.001 0.000 0.249 294 L CA 0.000 54.878 54.840 0.063 0.000 0.813 294 L CB 0.000 42.088 42.059 0.048 0.000 0.961 294 L HN 0.000 nan 8.230 nan 0.000 0.502