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 3gzt_1_N DATA FIRST_RESID 58 DATA SEQUENCE PITGSMDTAY ANSTQEETFL TSTLcLYYPT EAATEINDNS WKDTLSQLFL DATA SEQUENCE TKGWPTGSVY FKEYTDIASF SVDPQLYcDY NVVLMKYDAT LQLDMSELAD DATA SEQUENCE LILNEWLcNP MDITLYYYQQ TDEANKWISM GSScTIKVcP LNTQTLGIGc DATA SEQUENCE LTTDTATFEE VATAEKLVIT DVVDGVNHKL DVTTATcTIR NcKKLGPREN DATA SEQUENCE VAVIQVGGSD VLDITADPTT APQTERMMRI NWKKWWQVFY TVVDYVNQII DATA SEQUENCE QAMSK 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 58 P HA 0.000 nan 4.420 nan 0.000 0.216 58 P C 0.000 177.294 177.300 -0.010 0.000 1.155 58 P CA 0.000 63.094 63.100 -0.009 0.000 0.800 58 P CB 0.000 31.695 31.700 -0.009 0.000 0.726 59 I N 0.623 121.188 120.570 -0.010 0.000 2.562 59 I HA 0.321 4.491 4.170 0.000 0.000 0.301 59 I C 0.661 176.771 176.117 -0.012 0.000 1.003 59 I CA -0.649 60.645 61.300 -0.011 0.000 1.127 59 I CB 2.022 40.015 38.000 -0.012 0.000 1.304 59 I HN 0.310 nan 8.210 nan 0.000 0.446 60 T N 3.668 118.214 114.554 -0.013 0.000 2.933 60 T HA 0.026 4.376 4.350 0.000 0.000 0.306 60 T C 1.062 175.752 174.700 -0.017 0.000 1.045 60 T CA 0.204 62.295 62.100 -0.014 0.000 1.143 60 T CB 0.652 69.511 68.868 -0.015 0.000 1.003 60 T HN 0.951 nan 8.240 nan 0.000 0.540 61 G N 1.701 110.492 108.800 -0.016 0.000 3.233 61 G HA2 0.186 4.146 3.960 0.000 0.000 0.234 61 G HA3 0.186 4.146 3.960 0.000 0.000 0.234 61 G C 0.608 175.495 174.900 -0.022 0.000 1.137 61 G CA -0.334 44.756 45.100 -0.017 0.000 0.763 61 G HN 0.797 nan 8.290 nan 0.000 0.549 62 S N -0.135 115.551 115.700 -0.024 0.000 2.549 62 S HA 0.268 4.738 4.470 0.000 0.000 0.286 62 S C 0.351 174.928 174.600 -0.039 0.000 1.314 62 S CA -0.369 57.815 58.200 -0.026 0.000 1.062 62 S CB 1.252 64.437 63.200 -0.024 0.000 0.865 62 S HN 0.037 nan 8.310 nan 0.000 0.498 63 M N 3.235 122.813 119.600 -0.038 0.000 3.213 63 M HA 0.207 4.687 4.480 0.000 0.000 0.275 63 M C 0.787 177.052 176.300 -0.058 0.000 1.424 63 M CA -0.336 54.933 55.300 -0.052 0.000 1.561 63 M CB -0.664 31.917 32.600 -0.031 0.000 1.109 63 M HN 0.846 nan 8.290 nan 0.000 0.552 64 D N 1.095 121.449 120.400 -0.077 0.000 2.224 64 D HA -0.124 4.516 4.640 0.000 0.000 0.205 64 D C 0.593 176.843 176.300 -0.084 0.000 0.965 64 D CA 1.592 55.550 54.000 -0.070 0.000 0.852 64 D CB 0.341 41.099 40.800 -0.070 0.000 0.947 64 D HN 0.700 nan 8.370 nan 0.000 0.494 65 T N -1.395 113.079 114.554 -0.134 0.000 4.290 65 T HA -0.235 4.115 4.350 0.000 0.000 0.334 65 T C -0.021 174.554 174.700 -0.208 0.000 0.761 65 T CA 0.735 62.726 62.100 -0.180 0.000 1.950 65 T CB -1.931 66.896 68.868 -0.068 0.000 1.898 65 T HN 0.318 nan 8.240 nan 0.000 0.906 66 A N 2.028 124.698 122.820 -0.250 0.000 3.095 66 A HA 0.600 4.920 4.320 0.000 0.000 0.301 66 A C -0.026 177.487 177.584 -0.117 0.000 1.432 66 A CA -0.486 51.466 52.037 -0.142 0.000 1.140 66 A CB -0.167 18.784 19.000 -0.082 0.000 1.174 66 A HN 0.629 nan 8.150 nan 0.000 0.546 67 Y N 0.642 120.949 120.300 0.011 0.000 2.526 67 Y HA 0.241 4.791 4.550 0.000 0.000 0.330 67 Y C 1.131 177.040 175.900 0.014 0.000 1.156 67 Y CA 0.498 58.606 58.100 0.014 0.000 1.419 67 Y CB 0.729 39.199 38.460 0.016 0.000 1.250 67 Y HN 0.623 nan 8.280 nan 0.000 0.540 68 A N 4.615 127.521 122.820 0.143 0.000 2.350 68 A HA 0.205 4.525 4.320 0.000 0.000 0.293 68 A C -0.040 177.604 177.584 0.099 0.000 1.231 68 A CA -1.110 50.981 52.037 0.091 0.000 0.883 68 A CB -0.637 18.397 19.000 0.056 0.000 1.133 68 A HN 0.814 nan 8.150 nan 0.000 0.533 69 N N 2.893 121.641 118.700 0.079 0.000 2.356 69 N HA 0.108 4.848 4.740 0.000 0.000 0.252 69 N C 0.496 176.040 175.510 0.057 0.000 1.241 69 N CA 0.948 54.037 53.050 0.064 0.000 0.861 69 N CB 0.430 38.945 38.487 0.047 0.000 1.075 69 N HN 0.689 nan 8.380 nan 0.000 0.461 70 S N 0.794 116.528 115.700 0.056 0.000 4.158 70 S HA -0.276 4.194 4.470 0.000 0.000 0.615 70 S C 0.708 175.356 174.600 0.080 0.000 1.866 70 S CA 2.083 60.322 58.200 0.064 0.000 4.249 70 S CB -1.901 61.334 63.200 0.059 0.000 0.202 70 S HN 1.230 nan 8.310 nan 0.000 0.455 71 T N 0.017 114.620 114.554 0.082 0.000 11.540 71 T HA -0.214 4.136 4.350 0.000 0.000 0.374 71 T C 0.954 175.705 174.700 0.085 0.000 1.748 71 T CA 1.603 63.748 62.100 0.075 0.000 2.871 71 T CB -1.252 67.659 68.868 0.072 0.000 2.347 71 T HN 0.645 nan 8.240 nan 0.000 0.592 72 Q N 0.864 120.756 119.800 0.153 0.000 2.364 72 Q HA 0.039 4.379 4.340 0.000 0.000 0.207 72 Q C 2.101 178.435 176.000 0.557 0.000 0.970 72 Q CA 1.346 57.313 55.803 0.274 0.000 0.888 72 Q CB -0.078 29.044 28.738 0.639 0.000 0.951 72 Q HN 0.671 nan 8.270 nan 0.000 0.469 73 E N 1.009 121.394 120.200 0.309 0.000 2.427 73 E HA -0.137 4.213 4.350 0.000 0.000 0.196 73 E C 1.085 177.765 176.600 0.134 0.000 1.028 73 E CA 0.395 56.925 56.400 0.216 0.000 0.864 73 E CB 0.331 30.061 29.700 0.050 0.000 0.813 73 E HN 0.406 nan 8.360 nan 0.000 0.514 74 E N -0.656 119.592 120.200 0.079 0.000 2.166 74 E HA -0.026 4.324 4.350 0.000 0.000 0.192 74 E C 1.791 178.364 176.600 -0.045 0.000 0.967 74 E CA 0.989 57.401 56.400 0.019 0.000 0.840 74 E CB 0.307 30.020 29.700 0.021 0.000 0.795 74 E HN 0.120 nan 8.360 nan 0.000 0.470 75 T N 0.873 115.349 114.554 -0.131 0.000 2.857 75 T HA -0.075 4.275 4.350 0.000 0.000 0.266 75 T C 1.436 175.737 174.700 -0.665 0.000 1.048 75 T CA 0.851 62.750 62.100 -0.335 0.000 1.139 75 T CB -0.252 68.350 68.868 -0.443 0.000 0.874 75 T HN 0.074 nan 8.240 nan 0.000 0.455 76 F N 1.230 120.835 119.950 -0.575 0.000 2.134 76 F HA 0.043 4.570 4.527 0.000 0.000 0.299 76 F C 2.111 177.625 175.800 -0.477 0.000 1.097 76 F CA 0.820 58.340 58.000 -0.800 0.000 1.264 76 F CB -0.644 38.023 39.000 -0.555 0.000 1.001 76 F HN 0.088 nan 8.300 nan 0.000 0.479 77 L N -1.158 120.014 121.223 -0.084 0.000 2.068 77 L HA -0.100 4.240 4.340 0.000 0.000 0.204 77 L C 2.026 178.867 176.870 -0.048 0.000 1.076 77 L CA 1.482 56.293 54.840 -0.049 0.000 0.753 77 L CB -0.904 41.146 42.059 -0.015 0.000 0.910 77 L HN 0.048 nan 8.230 nan 0.000 0.439 78 T N -1.087 113.435 114.554 -0.055 0.000 3.060 78 T HA 0.074 4.424 4.350 0.000 0.000 0.249 78 T C 0.858 175.570 174.700 0.021 0.000 1.079 78 T CA 0.228 62.323 62.100 -0.008 0.000 1.013 78 T CB 0.141 69.011 68.868 0.003 0.000 0.975 78 T HN 0.372 nan 8.240 nan 0.000 0.518 79 S N 1.600 117.298 115.700 -0.004 0.000 2.747 79 S HA 0.685 5.155 4.470 0.000 0.000 0.300 79 S C -0.187 174.583 174.600 0.284 0.000 1.121 79 S CA -0.746 57.556 58.200 0.169 0.000 0.995 79 S CB 1.488 64.921 63.200 0.389 0.000 1.113 79 S HN 0.255 nan 8.310 nan 0.000 0.547 80 T N -0.528 114.265 114.554 0.398 0.000 2.863 80 T HA 0.670 5.020 4.350 0.000 0.000 0.285 80 T C -1.055 173.880 174.700 0.392 0.000 1.009 80 T CA -0.748 61.594 62.100 0.403 0.000 0.989 80 T CB 1.227 70.251 68.868 0.260 0.000 1.004 80 T HN 0.629 nan 8.240 nan 0.000 0.455 81 L N 1.961 123.291 121.223 0.178 0.000 2.325 81 L HA 0.709 5.049 4.340 0.000 0.000 0.281 81 L C -1.206 175.618 176.870 -0.077 0.000 1.004 81 L CA -0.717 54.043 54.840 -0.133 0.000 0.823 81 L CB 0.982 42.505 42.059 -0.892 0.000 1.236 81 L HN 1.001 nan 8.230 nan 0.000 0.415 82 c N 6.005 124.612 118.600 0.011 0.000 2.301 82 c HA 0.542 5.112 4.570 0.000 0.000 0.323 82 c C -0.049 173.988 174.090 -0.088 0.000 1.265 82 c CA -1.003 55.308 56.329 -0.030 0.000 1.503 82 c CB 0.484 43.059 42.510 0.107 0.000 2.195 82 c HN 0.671 nan 8.230 nan 0.000 0.477 83 L N 4.214 125.292 121.223 -0.241 0.000 2.264 83 L HA 0.431 4.771 4.340 0.000 0.000 0.289 83 L C -0.919 175.909 176.870 -0.070 0.000 1.044 83 L CA -0.302 54.522 54.840 -0.027 0.000 0.807 83 L CB 0.563 42.661 42.059 0.066 0.000 1.192 83 L HN 0.614 nan 8.230 nan 0.000 0.425 84 Y N 3.466 123.888 120.300 0.203 0.000 2.331 84 Y HA 0.481 5.031 4.550 0.000 0.000 0.338 84 Y C -0.120 175.920 175.900 0.233 0.000 0.992 84 Y CA -0.687 57.489 58.100 0.126 0.000 1.121 84 Y CB 1.151 39.651 38.460 0.068 0.000 1.184 84 Y HN 0.391 nan 8.280 nan 0.000 0.469 85 Y N 1.895 122.334 120.300 0.233 0.000 2.638 85 Y HA 0.831 5.381 4.550 0.000 0.000 0.339 85 Y C -3.293 172.158 175.900 -0.747 0.000 1.084 85 Y CA -3.643 54.432 58.100 -0.042 0.000 1.068 85 Y CB 1.137 39.618 38.460 0.035 0.000 1.294 85 Y HN 0.234 nan 8.280 nan 0.000 0.480 86 P HA 0.181 nan 4.420 nan 0.000 0.282 86 P C -0.034 177.017 177.300 -0.414 0.000 1.259 86 P CA -0.195 62.297 63.100 -1.014 0.000 0.826 86 P CB 2.142 33.517 31.700 -0.543 0.000 1.064 87 T N 0.853 115.229 114.554 -0.297 0.000 2.622 87 T HA -0.195 4.155 4.350 0.000 0.000 0.266 87 T C 1.608 176.195 174.700 -0.189 0.000 1.047 87 T CA 2.164 64.174 62.100 -0.151 0.000 1.159 87 T CB -0.814 68.002 68.868 -0.086 0.000 0.863 87 T HN 0.596 nan 8.240 nan 0.000 0.422 88 E N 2.032 122.142 120.200 -0.151 0.000 2.169 88 E HA -0.247 4.103 4.350 0.000 0.000 0.202 88 E C 2.410 178.816 176.600 -0.323 0.000 1.016 88 E CA 1.286 57.620 56.400 -0.110 0.000 0.817 88 E CB -0.543 29.183 29.700 0.043 0.000 0.736 88 E HN 0.545 nan 8.360 nan 0.000 0.462 89 A N 1.991 124.373 122.820 -0.731 0.000 1.851 89 A HA -0.101 4.219 4.320 0.000 0.000 0.216 89 A C 2.566 179.489 177.584 -1.103 0.000 1.195 89 A CA 2.224 53.214 52.037 -1.745 0.000 0.622 89 A CB -0.942 16.862 19.000 -1.994 0.000 0.831 89 A HN 0.388 nan 8.150 nan 0.000 0.444 90 A N -1.296 121.029 122.820 -0.825 0.000 1.898 90 A HA -0.045 4.275 4.320 0.000 0.000 0.216 90 A C 2.281 179.503 177.584 -0.603 0.000 1.181 90 A CA 2.221 53.695 52.037 -0.938 0.000 0.620 90 A CB -1.321 17.405 19.000 -0.456 0.000 0.819 90 A HN 0.449 nan 8.150 nan 0.000 0.442 91 T N -0.304 114.047 114.554 -0.338 0.000 2.759 91 T HA -0.186 4.164 4.350 0.000 0.000 0.269 91 T C 1.782 176.387 174.700 -0.158 0.000 1.042 91 T CA 1.609 63.597 62.100 -0.187 0.000 1.140 91 T CB -0.245 68.566 68.868 -0.095 0.000 0.864 91 T HN 0.723 nan 8.240 nan 0.000 0.455 92 E N 0.313 120.418 120.200 -0.158 0.000 2.268 92 E HA -0.046 4.304 4.350 0.000 0.000 0.195 92 E C 1.958 178.524 176.600 -0.057 0.000 0.995 92 E CA 0.557 56.947 56.400 -0.017 0.000 0.836 92 E CB -0.156 29.656 29.700 0.188 0.000 0.763 92 E HN 0.517 nan 8.360 nan 0.000 0.491 93 I N 0.634 121.027 120.570 -0.296 0.000 2.500 93 I HA -0.150 4.020 4.170 0.000 0.000 0.252 93 I C 0.806 176.908 176.117 -0.025 0.000 1.142 93 I CA 0.379 61.497 61.300 -0.303 0.000 1.451 93 I CB -0.059 37.307 38.000 -1.056 0.000 1.093 93 I HN 0.139 nan 8.210 nan 0.000 0.430 94 N N 1.409 120.039 118.700 -0.117 0.000 2.708 94 N HA -0.220 4.520 4.740 0.000 0.000 0.249 94 N C -0.522 175.018 175.510 0.050 0.000 1.097 94 N CA 0.756 53.795 53.050 -0.019 0.000 0.710 94 N CB -0.907 37.594 38.487 0.022 0.000 1.032 94 N HN 0.346 nan 8.380 nan 0.000 0.551 95 D N -1.105 119.346 120.400 0.085 0.000 2.457 95 D HA 0.324 4.964 4.640 0.000 0.000 0.240 95 D C 0.484 176.904 176.300 0.200 0.000 1.041 95 D CA -0.516 53.584 54.000 0.166 0.000 0.861 95 D CB 0.670 41.642 40.800 0.286 0.000 1.394 95 D HN 0.064 nan 8.370 nan 0.000 0.473 96 N N 0.251 119.023 118.700 0.121 0.000 2.463 96 N HA -0.062 4.678 4.740 0.000 0.000 0.181 96 N C 0.704 176.230 175.510 0.027 0.000 1.078 96 N CA 0.377 53.473 53.050 0.076 0.000 0.902 96 N CB 0.389 38.895 38.487 0.032 0.000 0.970 96 N HN 0.325 nan 8.380 nan 0.000 0.451 97 S N -0.535 115.197 115.700 0.054 0.000 2.754 97 S HA 0.083 4.553 4.470 0.000 0.000 0.247 97 S C 1.397 175.969 174.600 -0.047 0.000 1.031 97 S CA -0.958 57.219 58.200 -0.039 0.000 1.014 97 S CB -0.713 62.479 63.200 -0.013 0.000 0.918 97 S HN 0.443 nan 8.310 nan 0.000 0.519 98 W N 3.172 124.387 121.300 -0.142 0.000 2.358 98 W HA -0.017 4.643 4.660 0.000 0.000 0.303 98 W C 0.909 177.153 176.519 -0.460 0.000 1.208 98 W CA 0.967 58.187 57.345 -0.209 0.000 1.274 98 W CB -0.883 28.332 29.460 -0.410 0.000 1.138 98 W HN 0.259 nan 8.180 nan 0.000 0.515 99 K N 0.609 120.042 120.400 -1.612 0.000 2.103 99 K HA -0.219 4.101 4.320 0.000 0.000 0.207 99 K C 1.719 177.741 176.600 -0.963 0.000 1.048 99 K CA 2.016 57.154 56.287 -1.914 0.000 0.930 99 K CB -0.569 30.856 32.500 -1.791 0.000 0.716 99 K HN 0.043 nan 8.250 nan 0.000 0.444 100 D N 0.775 120.847 120.400 -0.547 0.000 2.084 100 D HA -0.106 4.534 4.640 0.000 0.000 0.196 100 D C 1.665 177.877 176.300 -0.146 0.000 0.985 100 D CA 1.535 55.376 54.000 -0.264 0.000 0.826 100 D CB -0.156 40.538 40.800 -0.177 0.000 0.978 100 D HN 0.023 nan 8.370 nan 0.000 0.456 101 T N 0.942 115.437 114.554 -0.099 0.000 2.635 101 T HA -0.146 4.204 4.350 0.000 0.000 0.267 101 T C 2.138 176.823 174.700 -0.025 0.000 1.040 101 T CA 1.192 63.287 62.100 -0.009 0.000 1.156 101 T CB -0.486 68.441 68.868 0.098 0.000 0.863 101 T HN 0.173 nan 8.240 nan 0.000 0.430 102 L N 0.902 122.080 121.223 -0.074 0.000 2.127 102 L HA -0.131 4.209 4.340 0.000 0.000 0.211 102 L C 2.818 179.695 176.870 0.010 0.000 1.089 102 L CA 0.984 55.762 54.840 -0.104 0.000 0.757 102 L CB -0.603 41.389 42.059 -0.111 0.000 0.899 102 L HN 0.266 nan 8.230 nan 0.000 0.434 103 S N -0.752 115.012 115.700 0.107 0.000 2.383 103 S HA -0.205 4.265 4.470 0.000 0.000 0.227 103 S C 1.911 176.632 174.600 0.202 0.000 1.026 103 S CA 1.104 59.462 58.200 0.262 0.000 0.981 103 S CB -0.122 63.166 63.200 0.146 0.000 0.818 103 S HN 0.471 nan 8.310 nan 0.000 0.472 104 Q N 0.520 120.377 119.800 0.095 0.000 2.119 104 Q HA 0.078 4.418 4.340 0.000 0.000 0.201 104 Q C 2.079 178.137 176.000 0.097 0.000 0.972 104 Q CA 0.862 56.716 55.803 0.085 0.000 0.847 104 Q CB -0.281 28.482 28.738 0.042 0.000 0.903 104 Q HN 0.455 nan 8.270 nan 0.000 0.433 105 L N -0.560 120.692 121.223 0.048 0.000 2.191 105 L HA -0.140 4.200 4.340 0.000 0.000 0.212 105 L C 1.886 178.795 176.870 0.065 0.000 1.103 105 L CA 0.937 55.781 54.840 0.007 0.000 0.769 105 L CB -0.234 41.760 42.059 -0.107 0.000 0.908 105 L HN 0.250 nan 8.230 nan 0.000 0.438 106 F N -0.324 119.688 119.950 0.103 0.000 2.502 106 F HA -0.133 4.394 4.527 0.000 0.000 0.298 106 F C 2.138 178.074 175.800 0.226 0.000 1.111 106 F CA 0.230 58.314 58.000 0.140 0.000 1.445 106 F CB 0.128 39.188 39.000 0.099 0.000 1.081 106 F HN 0.023 nan 8.300 nan 0.000 0.558 107 L N -0.991 120.440 121.223 0.348 0.000 2.093 107 L HA -0.210 4.130 4.340 0.000 0.000 0.208 107 L C 2.563 179.562 176.870 0.215 0.000 1.085 107 L CA 1.409 56.404 54.840 0.258 0.000 0.755 107 L CB -1.160 40.994 42.059 0.159 0.000 0.904 107 L HN 0.111 nan 8.230 nan 0.000 0.435 108 T N -0.121 114.544 114.554 0.185 0.000 2.635 108 T HA -0.206 4.144 4.350 0.000 0.000 0.267 108 T C 1.867 176.668 174.700 0.167 0.000 1.040 108 T CA 1.466 63.646 62.100 0.132 0.000 1.156 108 T CB -0.000 68.928 68.868 0.100 0.000 0.863 108 T HN 0.100 nan 8.240 nan 0.000 0.430 109 K N 0.485 121.062 120.400 0.294 0.000 2.574 109 K HA 0.102 4.422 4.320 0.000 0.000 0.193 109 K C 1.363 178.274 176.600 0.518 0.000 1.035 109 K CA 0.766 57.298 56.287 0.408 0.000 0.982 109 K CB -0.320 32.503 32.500 0.537 0.000 0.795 109 K HN 0.642 nan 8.250 nan 0.000 0.491 110 G N 0.767 109.788 108.800 0.367 0.000 2.167 110 G HA2 -0.171 3.789 3.960 0.000 0.000 0.194 110 G HA3 -0.171 3.789 3.960 0.000 0.000 0.194 110 G C -0.964 174.128 174.900 0.320 0.000 1.027 110 G CA -0.501 44.688 45.100 0.148 0.000 0.717 110 G HN 0.152 nan 8.290 nan 0.000 0.501 111 W N 1.450 122.907 121.300 0.261 0.000 2.362 111 W HA 0.545 5.205 4.660 0.000 0.000 0.316 111 W C -1.678 174.899 176.519 0.097 0.000 1.024 111 W CA -2.649 54.786 57.345 0.150 0.000 1.270 111 W CB 1.414 30.856 29.460 -0.029 0.000 1.273 111 W HN 0.026 nan 8.180 nan 0.000 0.424 112 P HA -0.107 nan 4.420 nan 0.000 0.266 112 P C 1.108 178.493 177.300 0.141 0.000 1.186 112 P CA 0.879 64.060 63.100 0.136 0.000 0.767 112 P CB 1.075 32.826 31.700 0.085 0.000 0.820 113 T N 0.937 115.553 114.554 0.103 0.000 2.527 113 T HA -0.263 4.087 4.350 0.000 0.000 0.258 113 T C 2.009 176.732 174.700 0.039 0.000 1.175 113 T CA 1.857 64.003 62.100 0.076 0.000 1.168 113 T CB -1.922 66.974 68.868 0.047 0.000 0.860 113 T HN 0.571 nan 8.240 nan 0.000 0.429 114 G N 0.199 109.014 108.800 0.025 0.000 2.807 114 G HA2 0.042 4.002 3.960 0.000 0.000 0.207 114 G HA3 0.042 4.002 3.960 0.000 0.000 0.207 114 G C 1.579 176.461 174.900 -0.030 0.000 1.151 114 G CA 0.840 45.927 45.100 -0.022 0.000 0.800 114 G HN 0.616 nan 8.290 nan 0.000 0.523 115 S N -0.840 114.890 115.700 0.050 0.000 2.362 115 S HA 0.062 4.532 4.470 0.000 0.000 0.221 115 S C 1.110 175.769 174.600 0.098 0.000 1.032 115 S CA 0.220 58.515 58.200 0.158 0.000 0.973 115 S CB 0.010 63.393 63.200 0.305 0.000 0.849 115 S HN 0.001 nan 8.310 nan 0.000 0.465 116 V N 2.502 122.363 119.914 -0.087 0.000 2.465 116 V HA 0.400 4.520 4.120 0.000 0.000 0.279 116 V C -1.066 174.861 176.094 -0.278 0.000 1.045 116 V CA -0.545 61.616 62.300 -0.233 0.000 0.938 116 V CB 0.574 32.112 31.823 -0.474 0.000 0.986 116 V HN 0.382 nan 8.190 nan 0.000 0.467 117 Y N 3.866 124.036 120.300 -0.216 0.000 2.409 117 Y HA 0.646 5.196 4.550 0.000 0.000 0.339 117 Y C -0.412 175.285 175.900 -0.338 0.000 1.033 117 Y CA -1.220 56.810 58.100 -0.117 0.000 1.094 117 Y CB 1.576 40.029 38.460 -0.011 0.000 1.210 117 Y HN 0.491 nan 8.280 nan 0.000 0.456 118 F N 3.074 123.050 119.950 0.042 0.000 2.366 118 F HA 0.456 4.983 4.527 0.000 0.000 0.366 118 F C -0.336 175.422 175.800 -0.069 0.000 1.096 118 F CA -1.263 56.770 58.000 0.055 0.000 1.060 118 F CB 0.748 39.767 39.000 0.031 0.000 1.282 118 F HN 0.101 nan 8.300 nan 0.000 0.450 119 K N 2.732 123.001 120.400 -0.219 0.000 2.213 119 K HA 0.311 4.631 4.320 0.000 0.000 0.270 119 K C -0.152 176.149 176.600 -0.499 0.000 1.002 119 K CA -0.467 55.635 56.287 -0.308 0.000 0.868 119 K CB 1.196 33.459 32.500 -0.396 0.000 1.093 119 K HN 0.598 nan 8.250 nan 0.000 0.454 120 E N 3.239 123.213 120.200 -0.377 0.000 1.993 120 E HA 0.080 4.430 4.350 0.000 0.000 0.271 120 E C -0.650 175.876 176.600 -0.125 0.000 1.008 120 E CA -0.598 55.538 56.400 -0.440 0.000 0.814 120 E CB 0.105 29.695 29.700 -0.183 0.000 1.098 120 E HN 0.388 nan 8.360 nan 0.000 0.407 121 Y N 0.158 120.394 120.300 -0.108 0.000 2.316 121 Y HA 0.222 4.772 4.550 0.000 0.000 0.331 121 Y C 1.293 177.209 175.900 0.028 0.000 1.083 121 Y CA -0.780 57.347 58.100 0.045 0.000 1.206 121 Y CB 0.787 39.303 38.460 0.093 0.000 1.195 121 Y HN 0.249 nan 8.280 nan 0.000 0.497 122 T N -1.436 113.190 114.554 0.120 0.000 3.100 122 T HA 0.117 4.467 4.350 0.000 0.000 0.253 122 T C -0.267 174.507 174.700 0.123 0.000 1.118 122 T CA 0.432 62.543 62.100 0.018 0.000 1.058 122 T CB -0.411 68.479 68.868 0.036 0.000 0.953 122 T HN 0.828 nan 8.240 nan 0.000 0.515 123 D N -0.519 120.084 120.400 0.338 0.000 2.609 123 D HA 0.282 4.922 4.640 0.000 0.000 0.239 123 D C 0.671 177.232 176.300 0.435 0.000 1.229 123 D CA -1.096 53.105 54.000 0.335 0.000 0.808 123 D CB 0.612 41.525 40.800 0.188 0.000 1.448 123 D HN 0.073 nan 8.370 nan 0.000 0.433 124 I N 0.621 121.372 120.570 0.300 0.000 2.394 124 I HA -0.168 4.002 4.170 0.000 0.000 0.251 124 I C 2.396 178.600 176.117 0.144 0.000 1.136 124 I CA 1.468 62.867 61.300 0.165 0.000 1.425 124 I CB -0.261 37.813 38.000 0.123 0.000 1.079 124 I HN 0.575 nan 8.210 nan 0.000 0.425 125 A N -0.192 122.703 122.820 0.126 0.000 1.872 125 A HA -0.196 4.124 4.320 0.000 0.000 0.214 125 A C 2.500 180.126 177.584 0.070 0.000 1.187 125 A CA 2.021 54.104 52.037 0.076 0.000 0.614 125 A CB -0.707 18.332 19.000 0.064 0.000 0.826 125 A HN 0.360 nan 8.150 nan 0.000 0.442 126 S N -1.420 114.354 115.700 0.123 0.000 2.368 126 S HA -0.136 4.334 4.470 0.000 0.000 0.224 126 S C 1.794 176.460 174.600 0.109 0.000 1.029 126 S CA 1.477 59.742 58.200 0.108 0.000 0.988 126 S CB -0.548 62.735 63.200 0.137 0.000 0.838 126 S HN 0.587 nan 8.310 nan 0.000 0.462 127 F N 3.181 123.142 119.950 0.018 0.000 2.126 127 F HA -0.138 4.389 4.527 0.000 0.000 0.299 127 F C 2.503 178.230 175.800 -0.122 0.000 1.096 127 F CA 2.059 60.020 58.000 -0.067 0.000 1.255 127 F CB -0.989 37.823 39.000 -0.314 0.000 0.997 127 F HN 0.387 nan 8.300 nan 0.000 0.479 128 S N -0.249 115.318 115.700 -0.222 0.000 2.400 128 S HA -0.167 4.303 4.470 0.000 0.000 0.232 128 S C 1.919 176.343 174.600 -0.294 0.000 1.025 128 S CA 1.470 59.482 58.200 -0.312 0.000 0.993 128 S CB -1.380 61.751 63.200 -0.115 0.000 0.808 128 S HN 0.252 nan 8.310 nan 0.000 0.478 129 V N 2.445 122.246 119.914 -0.188 0.000 2.232 129 V HA -0.076 4.044 4.120 0.000 0.000 0.239 129 V C 2.566 178.557 176.094 -0.172 0.000 1.040 129 V CA 2.000 64.212 62.300 -0.147 0.000 0.996 129 V CB -0.872 30.906 31.823 -0.075 0.000 0.638 129 V HN 0.467 nan 8.190 nan 0.000 0.453 130 D N 0.480 120.803 120.400 -0.127 0.000 2.363 130 D HA -0.014 4.626 4.640 0.000 0.000 0.220 130 D C -1.381 174.857 176.300 -0.102 0.000 0.994 130 D CA -0.427 53.527 54.000 -0.078 0.000 0.890 130 D CB -0.826 39.972 40.800 -0.003 0.000 0.906 130 D HN 0.374 nan 8.370 nan 0.000 0.530 131 P HA -0.093 nan 4.420 nan 0.000 0.191 131 P C -0.712 176.441 177.300 -0.244 0.000 1.337 131 P CA 0.293 63.142 63.100 -0.419 0.000 0.945 131 P CB -1.232 29.879 31.700 -0.982 0.000 1.664 132 Q N 1.143 120.890 119.800 -0.088 0.000 2.344 132 Q HA 0.239 4.579 4.340 0.000 0.000 0.253 132 Q C 0.315 176.351 176.000 0.060 0.000 1.050 132 Q CA -0.503 55.286 55.803 -0.024 0.000 0.912 132 Q CB 0.566 29.311 28.738 0.013 0.000 1.258 132 Q HN 0.406 nan 8.270 nan 0.000 0.443 133 L N 3.248 124.480 121.223 0.015 0.000 2.562 133 L HA -0.103 4.237 4.340 0.000 0.000 0.271 133 L C 0.779 177.748 176.870 0.166 0.000 1.167 133 L CA 0.147 55.039 54.840 0.088 0.000 0.917 133 L CB -0.127 41.928 42.059 -0.007 0.000 1.187 133 L HN 0.749 nan 8.230 nan 0.000 0.482 134 Y N 4.617 125.004 120.300 0.147 0.000 2.347 134 Y HA -0.013 4.537 4.550 0.000 0.000 0.294 134 Y C 1.429 177.297 175.900 -0.053 0.000 1.117 134 Y CA -0.156 57.952 58.100 0.014 0.000 1.184 134 Y CB 0.414 38.857 38.460 -0.029 0.000 1.047 134 Y HN 0.707 nan 8.280 nan 0.000 0.546 135 c N -0.176 118.395 118.600 -0.047 0.000 2.407 135 c HA 0.389 4.959 4.570 0.000 0.000 0.366 135 c C 1.579 175.631 174.090 -0.063 0.000 1.213 135 c CA -0.750 55.491 56.329 -0.146 0.000 2.011 135 c CB 1.201 43.722 42.510 0.018 0.000 2.306 135 c HN 0.441 nan 8.230 nan 0.000 0.527 136 D N 0.165 120.531 120.400 -0.056 0.000 2.126 136 D HA -0.097 4.543 4.640 0.000 0.000 0.190 136 D C -0.025 176.134 176.300 -0.236 0.000 1.001 136 D CA 2.139 56.065 54.000 -0.123 0.000 0.841 136 D CB -0.294 40.497 40.800 -0.015 0.000 0.949 136 D HN 0.755 nan 8.370 nan 0.000 0.446 137 Y N 0.352 120.687 120.300 0.058 0.000 2.341 137 Y HA 0.359 4.909 4.550 0.000 0.000 0.338 137 Y C 0.275 176.223 175.900 0.081 0.000 0.965 137 Y CA -0.778 57.360 58.100 0.064 0.000 1.108 137 Y CB 1.182 39.683 38.460 0.068 0.000 1.180 137 Y HN -0.237 nan 8.280 nan 0.000 0.458 138 N N 2.562 121.403 118.700 0.235 0.000 2.407 138 N HA 0.416 5.156 4.740 0.000 0.000 0.277 138 N C -1.658 174.002 175.510 0.249 0.000 0.995 138 N CA -0.494 52.731 53.050 0.292 0.000 0.903 138 N CB 3.009 41.652 38.487 0.259 0.000 1.218 138 N HN 0.433 nan 8.380 nan 0.000 0.487 139 V N 2.853 122.932 119.914 0.275 0.000 2.407 139 V HA 0.396 4.516 4.120 0.000 0.000 0.291 139 V C -0.829 175.438 176.094 0.288 0.000 1.018 139 V CA -0.581 61.848 62.300 0.214 0.000 0.842 139 V CB 1.460 33.371 31.823 0.146 0.000 0.996 139 V HN 0.350 nan 8.190 nan 0.000 0.426 140 V N 8.335 128.387 119.914 0.230 0.000 2.394 140 V HA 0.565 4.685 4.120 0.000 0.000 0.282 140 V C -0.567 175.628 176.094 0.169 0.000 1.031 140 V CA -0.574 61.850 62.300 0.207 0.000 0.881 140 V CB 1.575 33.422 31.823 0.040 0.000 0.982 140 V HN 0.831 nan 8.190 nan 0.000 0.451 141 L N 8.061 129.431 121.223 0.246 0.000 2.265 141 L HA 0.552 4.892 4.340 0.000 0.000 0.288 141 L C 0.086 177.160 176.870 0.340 0.000 1.058 141 L CA 0.556 55.564 54.840 0.279 0.000 0.809 141 L CB 1.119 43.375 42.059 0.328 0.000 1.179 141 L HN 0.616 nan 8.230 nan 0.000 0.429 142 M N 4.387 124.146 119.600 0.264 0.000 2.134 142 M HA 0.344 4.824 4.480 0.000 0.000 0.310 142 M C -0.356 176.098 176.300 0.257 0.000 0.966 142 M CA -0.526 54.928 55.300 0.258 0.000 0.922 142 M CB 1.830 34.508 32.600 0.131 0.000 1.537 142 M HN 0.349 nan 8.290 nan 0.000 0.424 143 K N 4.013 124.599 120.400 0.311 0.000 2.240 143 K HA 0.253 4.573 4.320 0.000 0.000 0.271 143 K C -1.062 175.652 176.600 0.190 0.000 1.018 143 K CA -0.406 56.009 56.287 0.214 0.000 0.874 143 K CB 1.014 33.658 32.500 0.239 0.000 1.098 143 K HN 0.787 nan 8.250 nan 0.000 0.458 144 Y N 4.285 124.578 120.300 -0.012 0.000 2.944 144 Y HA -0.167 4.383 4.550 0.000 0.000 0.340 144 Y C -0.820 175.050 175.900 -0.049 0.000 1.275 144 Y CA 0.233 58.317 58.100 -0.027 0.000 1.590 144 Y CB 0.491 38.926 38.460 -0.043 0.000 1.218 144 Y HN 0.503 nan 8.280 nan 0.000 0.576 145 D N 5.854 126.614 120.400 0.599 0.000 2.473 145 D HA 0.271 4.911 4.640 0.000 0.000 0.253 145 D C 0.361 176.861 176.300 0.333 0.000 1.233 145 D CA -0.126 54.090 54.000 0.360 0.000 0.908 145 D CB 1.725 42.630 40.800 0.174 0.000 1.170 145 D HN 0.716 nan 8.370 nan 0.000 0.558 146 A N 1.426 124.580 122.820 0.556 0.000 2.015 146 A HA -0.089 4.231 4.320 0.000 0.000 0.219 146 A C 1.835 179.469 177.584 0.084 0.000 1.163 146 A CA 1.241 53.463 52.037 0.309 0.000 0.646 146 A CB -0.083 19.265 19.000 0.580 0.000 0.806 146 A HN 0.454 nan 8.150 nan 0.000 0.448 147 T N 0.009 114.621 114.554 0.096 0.000 3.014 147 T HA 0.123 4.473 4.350 0.000 0.000 0.263 147 T C 1.301 176.020 174.700 0.032 0.000 1.078 147 T CA 0.681 62.811 62.100 0.051 0.000 1.135 147 T CB -0.172 68.727 68.868 0.052 0.000 0.895 147 T HN 0.362 nan 8.240 nan 0.000 0.480 148 L N 1.157 122.403 121.223 0.039 0.000 2.611 148 L HA 0.211 4.551 4.340 0.000 0.000 0.229 148 L C 2.448 179.317 176.870 -0.000 0.000 1.137 148 L CA 0.080 54.938 54.840 0.030 0.000 0.901 148 L CB -0.463 41.630 42.059 0.057 0.000 1.098 148 L HN 0.275 nan 8.230 nan 0.000 0.456 149 Q N 0.945 120.720 119.800 -0.042 0.000 2.065 149 Q HA -0.304 4.036 4.340 0.000 0.000 0.213 149 Q C 2.183 178.158 176.000 -0.042 0.000 1.012 149 Q CA 2.237 57.992 55.803 -0.081 0.000 0.876 149 Q CB -0.137 28.532 28.738 -0.115 0.000 0.954 149 Q HN 0.465 nan 8.270 nan 0.000 0.413 150 L N 0.937 122.145 121.223 -0.024 0.000 2.201 150 L HA -0.152 4.188 4.340 0.000 0.000 0.212 150 L C 1.419 178.287 176.870 -0.003 0.000 1.105 150 L CA 1.727 56.560 54.840 -0.011 0.000 0.775 150 L CB -0.284 41.772 42.059 -0.005 0.000 0.913 150 L HN 0.220 nan 8.230 nan 0.000 0.440 151 D N -0.760 119.642 120.400 0.003 0.000 2.144 151 D HA -0.198 4.442 4.640 0.000 0.000 0.200 151 D C 2.217 178.524 176.300 0.013 0.000 0.978 151 D CA 1.602 55.608 54.000 0.011 0.000 0.833 151 D CB -0.135 40.680 40.800 0.025 0.000 0.961 151 D HN 0.403 nan 8.370 nan 0.000 0.470 152 M N 0.435 120.044 119.600 0.015 0.000 2.132 152 M HA -0.107 4.373 4.480 0.000 0.000 0.263 152 M C 2.297 178.605 176.300 0.015 0.000 1.065 152 M CA 1.000 56.312 55.300 0.020 0.000 1.122 152 M CB -0.170 32.435 32.600 0.008 0.000 1.365 152 M HN -0.111 nan 8.290 nan 0.000 0.411 153 S N 0.514 116.215 115.700 0.003 0.000 2.356 153 S HA -0.130 4.340 4.470 0.000 0.000 0.223 153 S C 1.715 176.326 174.600 0.018 0.000 1.032 153 S CA 1.269 59.474 58.200 0.008 0.000 1.005 153 S CB -0.419 62.782 63.200 0.000 0.000 0.867 153 S HN 0.499 nan 8.310 nan 0.000 0.449 154 E N 0.733 120.935 120.200 0.005 0.000 2.106 154 E HA -0.104 4.246 4.350 0.000 0.000 0.192 154 E C 2.080 178.664 176.600 -0.027 0.000 0.984 154 E CA 0.786 57.179 56.400 -0.012 0.000 0.806 154 E CB -0.264 29.419 29.700 -0.028 0.000 0.750 154 E HN 0.271 nan 8.360 nan 0.000 0.458 155 L N 0.987 122.199 121.223 -0.018 0.000 2.109 155 L HA -0.056 4.284 4.340 0.000 0.000 0.207 155 L C 2.234 179.109 176.870 0.010 0.000 1.086 155 L CA 1.600 56.422 54.840 -0.030 0.000 0.760 155 L CB -0.420 41.650 42.059 0.018 0.000 0.910 155 L HN 0.014 nan 8.230 nan 0.000 0.437 156 A N -0.773 122.072 122.820 0.042 0.000 1.858 156 A HA -0.271 4.049 4.320 0.000 0.000 0.216 156 A C 2.110 179.745 177.584 0.085 0.000 1.190 156 A CA 1.790 53.864 52.037 0.061 0.000 0.617 156 A CB -1.045 17.986 19.000 0.052 0.000 0.827 156 A HN 0.508 nan 8.150 nan 0.000 0.443 157 D N -0.302 120.158 120.400 0.099 0.000 2.190 157 D HA -0.144 4.496 4.640 0.000 0.000 0.200 157 D C 1.732 178.247 176.300 0.357 0.000 0.992 157 D CA 1.252 55.369 54.000 0.194 0.000 0.854 157 D CB -0.169 40.742 40.800 0.185 0.000 0.936 157 D HN 0.468 nan 8.370 nan 0.000 0.462 158 L N -0.510 120.818 121.223 0.176 0.000 2.102 158 L HA 0.022 4.362 4.340 0.000 0.000 0.202 158 L C 2.539 179.516 176.870 0.179 0.000 1.076 158 L CA 0.445 55.364 54.840 0.133 0.000 0.761 158 L CB -0.154 41.800 42.059 -0.175 0.000 0.921 158 L HN 0.056 nan 8.230 nan 0.000 0.444 159 I N -0.307 120.300 120.570 0.063 0.000 2.193 159 I HA -0.272 3.898 4.170 0.000 0.000 0.240 159 I C 2.289 178.447 176.117 0.068 0.000 1.084 159 I CA 1.224 62.546 61.300 0.035 0.000 1.365 159 I CB -0.177 37.830 38.000 0.010 0.000 1.064 159 I HN 0.185 nan 8.210 nan 0.000 0.410 160 L N 0.291 121.561 121.223 0.077 0.000 2.353 160 L HA -0.144 4.196 4.340 0.000 0.000 0.220 160 L C 0.423 177.310 176.870 0.028 0.000 1.133 160 L CA 1.035 55.907 54.840 0.053 0.000 0.798 160 L CB -0.705 41.385 42.059 0.052 0.000 0.922 160 L HN 0.353 nan 8.230 nan 0.000 0.445 161 N N -1.135 117.599 118.700 0.055 0.000 2.402 161 N HA 0.250 4.990 4.740 0.000 0.000 0.294 161 N C -0.670 174.776 175.510 -0.107 0.000 1.203 161 N CA -0.733 52.264 53.050 -0.088 0.000 0.838 161 N CB 1.411 39.753 38.487 -0.242 0.000 1.306 161 N HN -0.155 nan 8.380 nan 0.000 0.510 162 E N 0.658 120.700 120.200 -0.262 0.000 2.146 162 E HA 0.288 4.638 4.350 0.000 0.000 0.282 162 E C -1.781 174.639 176.600 -0.300 0.000 0.989 162 E CA -0.293 55.999 56.400 -0.179 0.000 0.799 162 E CB 0.445 30.054 29.700 -0.152 0.000 1.088 162 E HN 0.324 nan 8.360 nan 0.000 0.397 163 W N 4.026 125.302 121.300 -0.040 0.000 2.761 163 W HA 0.542 5.202 4.660 0.000 0.000 0.340 163 W C -1.126 175.371 176.519 -0.035 0.000 1.072 163 W CA -0.985 56.339 57.345 -0.037 0.000 1.215 163 W CB 1.440 30.876 29.460 -0.040 0.000 1.420 163 W HN 0.361 nan 8.180 nan 0.000 0.519 164 L N 3.877 125.250 121.223 0.250 0.000 2.376 164 L HA 0.732 5.072 4.340 0.000 0.000 0.275 164 L C -1.050 175.911 176.870 0.151 0.000 0.987 164 L CA -0.338 54.579 54.840 0.128 0.000 0.828 164 L CB 0.757 42.847 42.059 0.052 0.000 1.249 164 L HN 0.532 nan 8.230 nan 0.000 0.409 165 c N 2.944 121.596 118.600 0.087 0.000 2.889 165 c HA 0.736 5.306 4.570 0.000 0.000 0.307 165 c C -0.520 173.573 174.090 0.005 0.000 1.251 165 c CA -1.007 55.350 56.329 0.047 0.000 1.593 165 c CB 2.096 44.613 42.510 0.012 0.000 2.104 165 c HN 0.821 nan 8.230 nan 0.000 0.476 166 N N 1.185 119.874 118.700 -0.018 0.000 2.405 166 N HA 0.631 5.371 4.740 0.000 0.000 0.285 166 N C -3.090 172.376 175.510 -0.072 0.000 1.262 166 N CA -0.869 52.156 53.050 -0.042 0.000 0.773 166 N CB 2.076 40.536 38.487 -0.044 0.000 1.490 166 N HN 0.453 nan 8.380 nan 0.000 0.486 167 P HA 0.408 nan 4.420 nan 0.000 0.286 167 P C -0.985 176.240 177.300 -0.124 0.000 1.261 167 P CA -0.281 62.765 63.100 -0.091 0.000 0.821 167 P CB 1.283 32.946 31.700 -0.062 0.000 1.013 168 M N 1.581 121.086 119.600 -0.158 0.000 2.383 168 M HA 0.279 4.759 4.480 0.000 0.000 0.325 168 M C -0.045 176.240 176.300 -0.024 0.000 1.092 168 M CA -0.394 54.792 55.300 -0.189 0.000 0.961 168 M CB 1.914 34.205 32.600 -0.514 0.000 1.672 168 M HN 0.219 nan 8.290 nan 0.000 0.438 169 D N 3.587 124.042 120.400 0.093 0.000 2.485 169 D HA 0.301 4.941 4.640 0.000 0.000 0.229 169 D C 0.809 177.234 176.300 0.208 0.000 1.101 169 D CA -0.132 53.950 54.000 0.137 0.000 0.906 169 D CB 0.611 41.509 40.800 0.164 0.000 1.019 169 D HN 0.623 nan 8.370 nan 0.000 0.516 170 I N 1.419 122.091 120.570 0.171 0.000 2.315 170 I HA -0.297 3.873 4.170 0.000 0.000 0.251 170 I C 2.062 178.206 176.117 0.045 0.000 1.125 170 I CA 0.934 62.307 61.300 0.121 0.000 1.392 170 I CB -0.079 37.963 38.000 0.071 0.000 1.065 170 I HN 0.308 nan 8.210 nan 0.000 0.424 171 T N 1.221 115.802 114.554 0.044 0.000 2.614 171 T HA -0.081 4.269 4.350 0.000 0.000 0.263 171 T C 1.704 176.387 174.700 -0.028 0.000 1.055 171 T CA 1.101 63.205 62.100 0.007 0.000 1.162 171 T CB -0.102 68.772 68.868 0.010 0.000 0.863 171 T HN 0.109 nan 8.240 nan 0.000 0.414 172 L N -0.913 120.297 121.223 -0.021 0.000 2.446 172 L HA 0.318 4.658 4.340 0.000 0.000 0.219 172 L C -0.423 176.128 176.870 -0.533 0.000 1.116 172 L CA 0.817 55.502 54.840 -0.259 0.000 0.844 172 L CB -0.995 40.934 42.059 -0.217 0.000 0.970 172 L HN 0.344 nan 8.230 nan 0.000 0.457 173 Y N -0.890 119.436 120.300 0.043 0.000 2.399 173 Y HA 0.329 4.879 4.550 0.000 0.000 0.327 173 Y C -0.301 175.570 175.900 -0.048 0.000 1.111 173 Y CA -1.714 56.394 58.100 0.012 0.000 1.047 173 Y CB 1.064 39.525 38.460 0.002 0.000 1.259 173 Y HN 0.051 nan 8.280 nan 0.000 0.434 174 Y N 2.392 122.689 120.300 -0.004 0.000 2.327 174 Y HA 0.676 5.226 4.550 0.000 0.000 0.336 174 Y C -0.794 175.029 175.900 -0.129 0.000 1.035 174 Y CA -1.572 56.408 58.100 -0.201 0.000 1.165 174 Y CB 0.166 38.563 38.460 -0.104 0.000 1.181 174 Y HN 0.513 nan 8.280 nan 0.000 0.494 175 Y N 1.275 121.610 120.300 0.059 0.000 2.534 175 Y HA 0.716 5.266 4.550 0.000 0.000 0.338 175 Y C -0.338 175.673 175.900 0.184 0.000 1.279 175 Y CA -1.525 56.593 58.100 0.030 0.000 1.436 175 Y CB 0.560 39.017 38.460 -0.007 0.000 1.573 175 Y HN 0.652 nan 8.280 nan 0.000 0.567 176 Q N -0.785 119.277 119.800 0.436 0.000 2.386 176 Q HA 0.414 4.754 4.340 0.000 0.000 0.274 176 Q C -2.054 174.064 176.000 0.197 0.000 1.011 176 Q CA -1.002 54.927 55.803 0.211 0.000 0.867 176 Q CB 1.945 30.713 28.738 0.050 0.000 1.409 176 Q HN 0.725 nan 8.270 nan 0.000 0.395 177 Q N 0.989 120.781 119.800 -0.013 0.000 2.230 177 Q HA 0.376 4.716 4.340 0.000 0.000 0.248 177 Q C -0.087 175.886 176.000 -0.046 0.000 0.915 177 Q CA -0.041 55.718 55.803 -0.072 0.000 0.900 177 Q CB 1.704 30.260 28.738 -0.304 0.000 1.229 177 Q HN 0.835 nan 8.270 nan 0.000 0.439 178 T N -0.306 114.235 114.554 -0.022 0.000 3.004 178 T HA 0.007 4.357 4.350 0.000 0.000 0.243 178 T C 0.065 174.748 174.700 -0.028 0.000 1.020 178 T CA 0.651 62.741 62.100 -0.017 0.000 1.145 178 T CB 0.189 69.055 68.868 -0.003 0.000 0.876 178 T HN 0.698 nan 8.240 nan 0.000 0.449 179 D N 0.533 120.914 120.400 -0.032 0.000 2.714 179 D HA 0.142 4.782 4.640 0.000 0.000 0.278 179 D C 0.448 176.723 176.300 -0.042 0.000 1.102 179 D CA -0.575 53.405 54.000 -0.034 0.000 1.108 179 D CB 1.140 41.923 40.800 -0.029 0.000 1.444 179 D HN 0.264 nan 8.370 nan 0.000 0.568 180 E N -0.600 119.577 120.200 -0.039 0.000 2.510 180 E HA -0.047 4.303 4.350 0.000 0.000 0.202 180 E C 0.619 177.196 176.600 -0.039 0.000 1.072 180 E CA 0.672 57.048 56.400 -0.039 0.000 0.883 180 E CB -0.159 29.519 29.700 -0.036 0.000 0.818 180 E HN 0.433 nan 8.360 nan 0.000 0.548 181 A N 0.700 123.497 122.820 -0.040 0.000 2.469 181 A HA 0.155 4.475 4.320 0.000 0.000 0.245 181 A C 0.311 177.897 177.584 0.004 0.000 1.221 181 A CA -0.461 51.550 52.037 -0.044 0.000 0.946 181 A CB 0.265 19.219 19.000 -0.076 0.000 1.049 181 A HN 0.131 nan 8.150 nan 0.000 0.529 182 N N 1.566 120.267 118.700 0.003 0.000 2.457 182 N HA 0.318 5.058 4.740 0.000 0.000 0.250 182 N C -0.985 174.517 175.510 -0.014 0.000 0.982 182 N CA 0.089 53.156 53.050 0.028 0.000 0.941 182 N CB 0.497 38.986 38.487 0.002 0.000 1.120 182 N HN 0.059 nan 8.380 nan 0.000 0.505 183 K N 1.947 122.399 120.400 0.087 0.000 2.395 183 K HA 0.419 4.739 4.320 0.000 0.000 0.247 183 K C -0.834 175.831 176.600 0.109 0.000 0.973 183 K CA -0.512 55.780 56.287 0.008 0.000 0.828 183 K CB 1.588 34.178 32.500 0.149 0.000 1.272 183 K HN 0.417 nan 8.250 nan 0.000 0.439 184 W N 2.818 124.114 121.300 -0.008 0.000 2.282 184 W HA 0.429 5.088 4.660 0.000 0.000 0.322 184 W C -0.015 176.438 176.519 -0.110 0.000 1.011 184 W CA -0.958 56.350 57.345 -0.062 0.000 1.392 184 W CB -0.307 29.142 29.460 -0.017 0.000 1.215 184 W HN 0.282 nan 8.180 nan 0.000 0.394 185 I N 4.359 124.935 120.570 0.011 0.000 2.297 185 I HA 0.146 4.316 4.170 0.000 0.000 0.291 185 I C 0.428 176.484 176.117 -0.102 0.000 1.033 185 I CA -0.094 61.121 61.300 -0.142 0.000 1.253 185 I CB 0.434 38.196 38.000 -0.397 0.000 1.396 185 I HN 0.131 nan 8.210 nan 0.000 0.476 186 S N 7.839 123.504 115.700 -0.060 0.000 2.532 186 S HA 0.907 5.377 4.470 0.000 0.000 0.301 186 S C -0.457 174.104 174.600 -0.065 0.000 1.083 186 S CA -0.868 57.301 58.200 -0.051 0.000 1.025 186 S CB 2.400 65.597 63.200 -0.005 0.000 1.056 186 S HN 0.712 nan 8.310 nan 0.000 0.494 187 M N 0.679 120.240 119.600 -0.066 0.000 2.490 187 M HA 0.785 5.265 4.480 0.000 0.000 0.286 187 M C -0.699 175.571 176.300 -0.050 0.000 1.185 187 M CA -0.317 54.944 55.300 -0.065 0.000 0.912 187 M CB 1.492 34.033 32.600 -0.097 0.000 1.744 187 M HN 1.132 nan 8.290 nan 0.000 0.494 188 G N 1.138 109.916 108.800 -0.037 0.000 2.367 188 G HA2 0.260 4.220 3.960 0.000 0.000 0.272 188 G HA3 0.260 4.220 3.960 0.000 0.000 0.272 188 G C -0.382 174.510 174.900 -0.013 0.000 1.271 188 G CA 0.027 45.111 45.100 -0.026 0.000 0.893 188 G HN 0.749 nan 8.290 nan 0.000 0.485 189 S N -0.637 115.058 115.700 -0.008 0.000 2.365 189 S HA 0.105 4.575 4.470 0.000 0.000 0.221 189 S C 1.300 175.902 174.600 0.002 0.000 1.037 189 S CA 2.003 60.203 58.200 -0.000 0.000 1.060 189 S CB -0.319 62.881 63.200 0.000 0.000 0.974 189 S HN 1.418 nan 8.310 nan 0.000 0.427 190 S N -0.530 115.170 115.700 0.000 0.000 2.721 190 S HA 0.377 4.847 4.470 0.000 0.000 0.264 190 S C -1.045 173.556 174.600 0.002 0.000 1.161 190 S CA -0.667 57.535 58.200 0.003 0.000 1.113 190 S CB 0.853 64.055 63.200 0.004 0.000 1.079 190 S HN 0.422 nan 8.310 nan 0.000 0.479 191 c N 5.073 123.675 118.600 0.004 0.000 2.256 191 c HA 0.684 5.254 4.570 0.000 0.000 0.333 191 c C 0.281 174.381 174.090 0.017 0.000 1.183 191 c CA 0.016 56.349 56.329 0.007 0.000 1.692 191 c CB -0.981 41.531 42.510 0.004 0.000 2.274 191 c HN 0.865 nan 8.230 nan 0.000 0.509 192 T N 7.016 121.580 114.554 0.017 0.000 2.864 192 T HA 0.453 4.803 4.350 0.000 0.000 0.310 192 T C -0.367 174.354 174.700 0.036 0.000 1.040 192 T CA -0.059 62.056 62.100 0.024 0.000 0.977 192 T CB 0.325 69.201 68.868 0.013 0.000 0.976 192 T HN 0.497 nan 8.240 nan 0.000 0.459 193 I N 3.450 124.057 120.570 0.061 0.000 2.339 193 I HA 0.403 4.573 4.170 0.000 0.000 0.290 193 I C 0.196 176.384 176.117 0.118 0.000 0.994 193 I CA -0.792 60.564 61.300 0.094 0.000 1.191 193 I CB 1.270 39.351 38.000 0.134 0.000 1.343 193 I HN 0.275 nan 8.210 nan 0.000 0.458 194 K N 5.396 125.877 120.400 0.134 0.000 2.221 194 K HA 0.762 5.082 4.320 0.000 0.000 0.258 194 K C -1.079 175.715 176.600 0.323 0.000 0.944 194 K CA -0.764 55.642 56.287 0.199 0.000 0.823 194 K CB 3.025 35.626 32.500 0.168 0.000 1.113 194 K HN 0.269 nan 8.250 nan 0.000 0.431 195 V N 1.328 121.402 119.914 0.267 0.000 2.914 195 V HA 0.392 4.512 4.120 0.000 0.000 0.314 195 V C -1.103 174.877 176.094 -0.189 0.000 1.084 195 V CA -0.811 61.581 62.300 0.154 0.000 0.963 195 V CB 1.991 33.893 31.823 0.131 0.000 1.025 195 V HN 0.984 nan 8.190 nan 0.000 0.432 196 c N 6.550 124.903 118.600 -0.412 0.000 2.660 196 c HA 0.552 5.122 4.570 0.000 0.000 0.336 196 c C -2.760 171.087 174.090 -0.405 0.000 1.058 196 c CA -1.867 54.050 56.329 -0.686 0.000 1.368 196 c CB 1.124 42.753 42.510 -1.468 0.000 1.884 196 c HN 0.735 nan 8.230 nan 0.000 0.454 197 P HA 0.188 nan 4.420 nan 0.000 0.267 197 P C -0.962 176.296 177.300 -0.069 0.000 1.205 197 P CA 0.531 63.511 63.100 -0.200 0.000 0.765 197 P CB 0.721 32.279 31.700 -0.236 0.000 0.828 198 L N 3.524 124.784 121.223 0.062 0.000 2.317 198 L HA 0.391 4.731 4.340 0.000 0.000 0.281 198 L C 1.341 178.222 176.870 0.019 0.000 1.024 198 L CA -0.947 53.867 54.840 -0.043 0.000 0.810 198 L CB 1.120 43.077 42.059 -0.169 0.000 1.240 198 L HN 0.437 nan 8.230 nan 0.000 0.427 199 N N -0.111 118.578 118.700 -0.018 0.000 2.364 199 N HA 0.041 4.781 4.740 0.000 0.000 0.264 199 N C 0.570 176.094 175.510 0.023 0.000 1.263 199 N CA -0.168 52.887 53.050 0.008 0.000 0.959 199 N CB 0.661 39.142 38.487 -0.010 0.000 1.204 199 N HN 0.644 nan 8.380 nan 0.000 0.550 200 T N -2.576 111.998 114.554 0.034 0.000 3.541 200 T HA -0.003 4.347 4.350 0.000 0.000 0.255 200 T C 0.542 175.265 174.700 0.039 0.000 1.158 200 T CA 0.529 62.658 62.100 0.048 0.000 1.000 200 T CB -0.274 68.618 68.868 0.041 0.000 1.008 200 T HN 0.461 nan 8.240 nan 0.000 0.568 201 Q N -0.170 119.638 119.800 0.014 0.000 2.157 201 Q HA 0.168 4.508 4.340 0.000 0.000 0.235 201 Q C 0.451 176.435 176.000 -0.027 0.000 0.803 201 Q CA 0.277 56.081 55.803 0.001 0.000 0.967 201 Q CB 0.754 29.485 28.738 -0.011 0.000 1.150 201 Q HN 0.675 nan 8.270 nan 0.000 0.482 202 T N 0.489 114.999 114.554 -0.075 0.000 4.897 202 T HA -0.135 4.215 4.350 0.000 0.000 0.293 202 T C -0.367 174.208 174.700 -0.208 0.000 1.495 202 T CA 0.235 62.199 62.100 -0.227 0.000 2.723 202 T CB -1.301 67.475 68.868 -0.152 0.000 1.638 202 T HN 0.011 nan 8.240 nan 0.000 1.013 203 L N 1.119 122.258 121.223 -0.141 0.000 2.331 203 L HA 0.778 5.118 4.340 0.000 0.000 0.275 203 L C 1.240 178.032 176.870 -0.130 0.000 1.022 203 L CA -0.070 54.700 54.840 -0.115 0.000 0.812 203 L CB 0.868 42.885 42.059 -0.070 0.000 1.257 203 L HN 0.305 nan 8.230 nan 0.000 0.435 204 G N 1.702 110.423 108.800 -0.132 0.000 2.636 204 G HA2 0.367 4.327 3.960 0.000 0.000 0.246 204 G HA3 0.367 4.327 3.960 0.000 0.000 0.246 204 G C -0.568 174.262 174.900 -0.116 0.000 1.216 204 G CA -0.155 44.852 45.100 -0.156 0.000 0.854 204 G HN 0.635 nan 8.290 nan 0.000 0.572 205 I N 0.797 121.290 120.570 -0.128 0.000 2.563 205 I HA 0.478 4.648 4.170 0.000 0.000 0.276 205 I C 0.822 176.877 176.117 -0.104 0.000 1.074 205 I CA 0.445 61.691 61.300 -0.091 0.000 1.124 205 I CB 0.457 38.418 38.000 -0.066 0.000 1.225 205 I HN 0.993 nan 8.210 nan 0.000 0.482 206 G N 4.787 113.536 108.800 -0.086 0.000 2.141 206 G HA2 -0.230 3.730 3.960 0.000 0.000 0.231 206 G HA3 -0.230 3.730 3.960 0.000 0.000 0.231 206 G C -0.094 174.748 174.900 -0.097 0.000 0.984 206 G CA -0.039 45.014 45.100 -0.078 0.000 0.660 206 G HN 1.012 nan 8.290 nan 0.000 0.525 207 c N -1.787 116.740 118.600 -0.121 0.000 3.312 207 c HA 0.779 5.349 4.570 0.000 0.000 0.332 207 c C -0.472 173.553 174.090 -0.109 0.000 1.340 207 c CA -1.692 54.554 56.329 -0.138 0.000 1.265 207 c CB 1.192 43.512 42.510 -0.317 0.000 1.563 207 c HN 0.527 nan 8.230 nan 0.000 0.471 208 L N 2.274 123.476 121.223 -0.034 0.000 2.276 208 L HA 0.425 4.765 4.340 0.000 0.000 0.286 208 L C 1.671 178.584 176.870 0.072 0.000 1.024 208 L CA 0.032 54.874 54.840 0.004 0.000 0.826 208 L CB 1.824 43.902 42.059 0.032 0.000 1.211 208 L HN 1.019 nan 8.230 nan 0.000 0.422 209 T N -2.748 111.807 114.554 0.002 0.000 3.093 209 T HA -0.156 4.194 4.350 0.000 0.000 0.270 209 T C 1.296 176.085 174.700 0.147 0.000 1.170 209 T CA 1.586 63.727 62.100 0.067 0.000 1.072 209 T CB -0.406 68.433 68.868 -0.049 0.000 0.863 209 T HN 0.645 nan 8.240 nan 0.000 0.562 210 T N 0.521 115.142 114.554 0.111 0.000 3.033 210 T HA 0.112 4.462 4.350 0.000 0.000 0.248 210 T C 0.357 175.089 174.700 0.053 0.000 1.040 210 T CA 0.242 62.379 62.100 0.062 0.000 1.133 210 T CB 0.065 68.948 68.868 0.026 0.000 0.895 210 T HN 0.369 nan 8.240 nan 0.000 0.465 211 D N 1.903 122.360 120.400 0.096 0.000 2.453 211 D HA 0.216 4.856 4.640 0.000 0.000 0.238 211 D C 1.052 177.394 176.300 0.071 0.000 1.088 211 D CA -0.252 53.773 54.000 0.042 0.000 0.854 211 D CB 1.462 42.284 40.800 0.036 0.000 1.076 211 D HN 0.150 nan 8.370 nan 0.000 0.533 212 T N 0.637 115.064 114.554 -0.212 0.000 3.139 212 T HA -0.018 4.332 4.350 0.000 0.000 0.267 212 T C 1.493 176.123 174.700 -0.115 0.000 1.164 212 T CA 0.631 62.385 62.100 -0.577 0.000 1.075 212 T CB -0.007 68.399 68.868 -0.770 0.000 0.904 212 T HN 0.289 nan 8.240 nan 0.000 0.540 213 A N 1.727 124.549 122.820 0.002 0.000 2.208 213 A HA 0.159 4.479 4.320 0.000 0.000 0.209 213 A C 2.382 180.026 177.584 0.099 0.000 1.161 213 A CA 0.989 53.046 52.037 0.033 0.000 0.782 213 A CB -0.634 18.373 19.000 0.012 0.000 0.816 213 A HN 0.676 nan 8.150 nan 0.000 0.477 214 T N -4.062 110.609 114.554 0.195 0.000 3.054 214 T HA 0.363 4.713 4.350 0.000 0.000 0.255 214 T C 0.309 175.131 174.700 0.204 0.000 1.035 214 T CA -0.459 61.739 62.100 0.163 0.000 0.941 214 T CB -0.415 68.521 68.868 0.114 0.000 1.026 214 T HN 0.010 nan 8.240 nan 0.000 0.533 215 F N 2.950 122.885 119.950 -0.025 0.000 2.472 215 F HA 0.432 4.959 4.527 0.000 0.000 0.312 215 F C 0.857 176.644 175.800 -0.022 0.000 1.256 215 F CA -0.982 57.002 58.000 -0.027 0.000 1.275 215 F CB 0.385 39.372 39.000 -0.022 0.000 1.228 215 F HN 0.062 nan 8.300 nan 0.000 0.567 216 E N 0.720 120.986 120.200 0.109 0.000 2.129 216 E HA 0.155 4.505 4.350 0.000 0.000 0.268 216 E C -0.884 175.772 176.600 0.094 0.000 0.900 216 E CA -0.564 55.870 56.400 0.056 0.000 0.755 216 E CB 1.239 30.928 29.700 -0.018 0.000 1.117 216 E HN 0.498 nan 8.360 nan 0.000 0.410 217 E N 1.926 122.176 120.200 0.083 0.000 2.290 217 E HA 0.140 4.490 4.350 0.000 0.000 0.277 217 E C 0.529 177.169 176.600 0.066 0.000 1.035 217 E CA -0.190 56.258 56.400 0.079 0.000 0.873 217 E CB 0.663 30.398 29.700 0.059 0.000 1.029 217 E HN 0.357 nan 8.360 nan 0.000 0.419 218 V N 1.347 121.310 119.914 0.081 0.000 3.253 218 V HA 0.686 4.806 4.120 0.000 0.000 0.320 218 V C -0.111 176.025 176.094 0.070 0.000 1.442 218 V CA 0.208 62.553 62.300 0.075 0.000 1.097 218 V CB 0.249 32.131 31.823 0.098 0.000 1.008 218 V HN 0.526 nan 8.190 nan 0.000 0.463 219 A N -0.298 122.560 122.820 0.063 0.000 2.521 219 A HA 0.638 4.958 4.320 0.000 0.000 0.298 219 A C -0.376 177.232 177.584 0.041 0.000 1.044 219 A CA -0.015 52.053 52.037 0.051 0.000 0.911 219 A CB 0.798 19.835 19.000 0.061 0.000 1.376 219 A HN 0.229 nan 8.150 nan 0.000 0.392 220 T N 2.292 116.865 114.554 0.031 0.000 3.053 220 T HA 0.589 4.939 4.350 0.000 0.000 0.363 220 T C 0.540 175.252 174.700 0.020 0.000 1.239 220 T CA 0.738 62.852 62.100 0.025 0.000 1.071 220 T CB 0.641 69.522 68.868 0.022 0.000 1.089 220 T HN 2.358 nan 8.240 nan 0.000 0.527 221 A N 2.594 125.425 122.820 0.018 0.000 2.648 221 A HA -0.120 4.200 4.320 0.000 0.000 0.297 221 A C 0.384 177.976 177.584 0.014 0.000 1.467 221 A CA 0.344 52.389 52.037 0.014 0.000 0.731 221 A CB -1.355 17.652 19.000 0.013 0.000 1.085 221 A HN 0.603 nan 8.150 nan 0.000 0.437 222 E N -0.302 119.906 120.200 0.014 0.000 2.254 222 E HA 0.425 4.775 4.350 0.000 0.000 0.261 222 E C 0.848 177.450 176.600 0.004 0.000 1.051 222 E CA -0.674 55.732 56.400 0.011 0.000 0.902 222 E CB 0.701 30.407 29.700 0.010 0.000 1.168 222 E HN 0.470 nan 8.360 nan 0.000 0.423 223 K N -0.203 120.198 120.400 0.001 0.000 2.352 223 K HA 0.164 4.484 4.320 0.000 0.000 0.194 223 K C -0.074 176.509 176.600 -0.029 0.000 1.038 223 K CA 0.079 56.362 56.287 -0.006 0.000 1.023 223 K CB 0.453 32.958 32.500 0.008 0.000 0.840 223 K HN 0.145 nan 8.250 nan 0.000 0.519 224 L N 0.220 121.423 121.223 -0.033 0.000 2.588 224 L HA 0.349 4.689 4.340 0.000 0.000 0.263 224 L C -1.998 174.844 176.870 -0.045 0.000 0.935 224 L CA -0.589 54.215 54.840 -0.061 0.000 0.891 224 L CB 2.269 44.279 42.059 -0.081 0.000 1.318 224 L HN -0.327 nan 8.230 nan 0.000 0.409 225 V N 6.309 126.193 119.914 -0.051 0.000 2.668 225 V HA 0.498 4.618 4.120 0.000 0.000 0.304 225 V C -0.492 175.581 176.094 -0.035 0.000 1.071 225 V CA -0.332 61.954 62.300 -0.024 0.000 0.894 225 V CB 2.091 33.922 31.823 0.013 0.000 1.008 225 V HN 0.614 nan 8.190 nan 0.000 0.425 226 I N 4.295 124.846 120.570 -0.033 0.000 2.347 226 I HA 0.319 4.489 4.170 0.000 0.000 0.283 226 I C 0.308 176.437 176.117 0.019 0.000 1.058 226 I CA -0.089 61.188 61.300 -0.038 0.000 1.202 226 I CB 1.499 39.461 38.000 -0.063 0.000 1.386 226 I HN 0.574 nan 8.210 nan 0.000 0.475 227 T N 3.469 118.067 114.554 0.073 0.000 2.889 227 T HA 0.203 4.553 4.350 0.000 0.000 0.291 227 T C -0.319 174.351 174.700 -0.050 0.000 0.995 227 T CA -0.515 61.637 62.100 0.086 0.000 1.092 227 T CB 1.588 70.612 68.868 0.261 0.000 0.954 227 T HN 0.460 nan 8.240 nan 0.000 0.506 228 D N 2.010 122.361 120.400 -0.082 0.000 2.757 228 D HA 0.462 5.102 4.640 0.000 0.000 0.249 228 D C -0.956 175.250 176.300 -0.158 0.000 1.168 228 D CA -0.450 53.448 54.000 -0.169 0.000 0.870 228 D CB 1.913 42.664 40.800 -0.083 0.000 1.411 228 D HN 0.315 nan 8.370 nan 0.000 0.525 229 V N 1.631 121.388 119.914 -0.260 0.000 3.046 229 V HA 0.374 4.494 4.120 0.000 0.000 0.316 229 V C 0.515 176.574 176.094 -0.058 0.000 1.104 229 V CA -1.112 61.139 62.300 -0.082 0.000 1.006 229 V CB 1.772 33.636 31.823 0.069 0.000 1.058 229 V HN 0.399 nan 8.190 nan 0.000 0.440 230 V N 2.342 122.286 119.914 0.050 0.000 2.506 230 V HA -0.036 4.084 4.120 0.000 0.000 0.296 230 V C 0.521 176.602 176.094 -0.022 0.000 1.004 230 V CA 0.405 62.719 62.300 0.022 0.000 1.150 230 V CB -0.644 31.216 31.823 0.062 0.000 0.911 230 V HN 0.838 nan 8.190 nan 0.000 0.476 231 D N 4.635 125.004 120.400 -0.051 0.000 2.525 231 D HA 0.193 4.833 4.640 0.000 0.000 0.235 231 D C 1.160 177.438 176.300 -0.038 0.000 1.137 231 D CA 1.621 55.583 54.000 -0.064 0.000 0.868 231 D CB 1.014 41.782 40.800 -0.052 0.000 1.180 231 D HN 1.030 nan 8.370 nan 0.000 0.465 232 G N 1.092 109.866 108.800 -0.043 0.000 2.212 232 G HA2 -0.164 3.796 3.960 0.000 0.000 0.255 232 G HA3 -0.164 3.796 3.960 0.000 0.000 0.255 232 G C -0.202 174.697 174.900 -0.001 0.000 1.062 232 G CA 0.001 45.092 45.100 -0.015 0.000 0.815 232 G HN 0.462 nan 8.290 nan 0.000 0.497 233 V N 0.288 120.180 119.914 -0.037 0.000 2.733 233 V HA 0.448 4.568 4.120 0.000 0.000 0.306 233 V C -0.126 175.920 176.094 -0.079 0.000 1.084 233 V CA -1.601 60.706 62.300 0.013 0.000 0.905 233 V CB 1.924 33.830 31.823 0.138 0.000 1.010 233 V HN 0.321 nan 8.190 nan 0.000 0.424 234 N N 2.352 121.139 118.700 0.145 0.000 2.530 234 N HA 0.440 5.180 4.740 0.000 0.000 0.277 234 N C -0.715 175.077 175.510 0.470 0.000 1.168 234 N CA -0.088 53.142 53.050 0.300 0.000 0.979 234 N CB 0.783 39.690 38.487 0.699 0.000 1.141 234 N HN 0.770 nan 8.380 nan 0.000 0.459 235 H N -0.121 119.166 119.070 0.361 0.000 2.759 235 H HA 0.203 4.759 4.556 0.000 0.000 0.354 235 H C -0.454 174.909 175.328 0.058 0.000 1.074 235 H CA -0.812 55.346 56.048 0.184 0.000 1.226 235 H CB 2.459 32.398 29.762 0.295 0.000 1.648 235 H HN 0.220 nan 8.280 nan 0.000 0.529 236 K N 3.135 123.576 120.400 0.068 0.000 2.297 236 K HA 0.185 4.505 4.320 0.000 0.000 0.286 236 K C -0.966 175.698 176.600 0.106 0.000 1.053 236 K CA -0.575 55.739 56.287 0.046 0.000 0.940 236 K CB 0.770 33.312 32.500 0.071 0.000 1.019 236 K HN 0.303 nan 8.250 nan 0.000 0.475 237 L N 3.427 124.627 121.223 -0.039 0.000 2.334 237 L HA 0.318 4.658 4.340 0.000 0.000 0.275 237 L C -0.979 175.940 176.870 0.081 0.000 1.036 237 L CA 0.033 54.883 54.840 0.017 0.000 0.807 237 L CB 1.649 43.588 42.059 -0.199 0.000 1.231 237 L HN 0.630 nan 8.230 nan 0.000 0.438 238 D N 3.149 123.611 120.400 0.104 0.000 2.378 238 D HA 0.414 5.054 4.640 0.000 0.000 0.265 238 D C -1.200 175.098 176.300 -0.004 0.000 1.229 238 D CA -0.231 53.754 54.000 -0.025 0.000 0.914 238 D CB 0.842 41.503 40.800 -0.231 0.000 1.140 238 D HN 0.248 nan 8.370 nan 0.000 0.516 239 V N 1.477 121.394 119.914 0.005 0.000 3.109 239 V HA 0.472 4.592 4.120 0.000 0.000 0.317 239 V C 1.215 177.301 176.094 -0.012 0.000 1.074 239 V CA -0.711 61.596 62.300 0.011 0.000 1.033 239 V CB 1.716 33.551 31.823 0.020 0.000 1.111 239 V HN 0.652 nan 8.190 nan 0.000 0.458 240 T N -2.450 112.099 114.554 -0.009 0.000 3.540 240 T HA 0.064 4.414 4.350 0.000 0.000 0.269 240 T C 1.269 175.961 174.700 -0.013 0.000 1.481 240 T CA 0.166 62.256 62.100 -0.016 0.000 1.224 240 T CB -0.576 68.284 68.868 -0.013 0.000 1.192 240 T HN 0.939 nan 8.240 nan 0.000 0.756 241 T N -0.523 114.023 114.554 -0.014 0.000 2.882 241 T HA -0.244 4.106 4.350 0.000 0.000 0.268 241 T C 2.138 176.830 174.700 -0.013 0.000 1.104 241 T CA 1.168 63.260 62.100 -0.013 0.000 1.118 241 T CB -0.636 68.226 68.868 -0.011 0.000 0.831 241 T HN 0.656 nan 8.240 nan 0.000 0.529 242 A N 2.012 124.824 122.820 -0.014 0.000 1.858 242 A HA -0.049 4.271 4.320 0.000 0.000 0.216 242 A C 2.704 180.281 177.584 -0.011 0.000 1.190 242 A CA 2.352 54.382 52.037 -0.012 0.000 0.617 242 A CB -1.235 17.757 19.000 -0.013 0.000 0.827 242 A HN 0.740 nan 8.150 nan 0.000 0.443 243 T N -5.198 109.350 114.554 -0.010 0.000 3.040 243 T HA 0.292 4.642 4.350 0.000 0.000 0.250 243 T C 0.319 175.012 174.700 -0.011 0.000 1.058 243 T CA 0.272 62.367 62.100 -0.009 0.000 0.988 243 T CB -0.619 68.245 68.868 -0.006 0.000 0.993 243 T HN 0.323 nan 8.240 nan 0.000 0.519 244 c N 0.894 119.486 118.600 -0.013 0.000 2.719 244 c HA 0.814 5.384 4.570 0.000 0.000 0.327 244 c C -0.079 173.998 174.090 -0.022 0.000 1.238 244 c CA -0.489 55.831 56.329 -0.016 0.000 1.727 244 c CB 1.899 44.403 42.510 -0.010 0.000 2.256 244 c HN 0.454 nan 8.230 nan 0.000 0.489 245 T N 2.269 116.804 114.554 -0.031 0.000 2.879 245 T HA 0.529 4.879 4.350 0.000 0.000 0.290 245 T C -1.038 173.631 174.700 -0.053 0.000 0.993 245 T CA -0.071 62.004 62.100 -0.041 0.000 0.975 245 T CB 0.902 69.743 68.868 -0.046 0.000 0.981 245 T HN 0.582 nan 8.240 nan 0.000 0.439 246 I N 4.910 125.442 120.570 -0.064 0.000 2.433 246 I HA 0.668 4.838 4.170 0.000 0.000 0.292 246 I C -0.646 175.382 176.117 -0.147 0.000 1.001 246 I CA -0.932 60.314 61.300 -0.091 0.000 1.119 246 I CB 0.824 38.776 38.000 -0.079 0.000 1.289 246 I HN 0.632 nan 8.210 nan 0.000 0.438 247 R N 4.930 125.346 120.500 -0.141 0.000 2.744 247 R HA 0.381 4.721 4.340 0.000 0.000 0.279 247 R C -1.151 175.077 176.300 -0.121 0.000 0.977 247 R CA -0.887 55.124 56.100 -0.149 0.000 0.906 247 R CB 1.346 31.584 30.300 -0.103 0.000 1.197 247 R HN 0.603 nan 8.270 nan 0.000 0.463 248 N N 2.279 120.900 118.700 -0.132 0.000 2.439 248 N HA 0.170 4.910 4.740 0.000 0.000 0.243 248 N C -1.014 174.541 175.510 0.076 0.000 1.088 248 N CA -0.478 52.574 53.050 0.004 0.000 0.940 248 N CB 0.605 39.046 38.487 -0.077 0.000 1.180 248 N HN 0.495 nan 8.380 nan 0.000 0.505 249 c N 3.084 121.773 118.600 0.148 0.000 2.376 249 c HA 0.469 5.039 4.570 0.000 0.000 0.335 249 c C 0.075 174.342 174.090 0.295 0.000 1.229 249 c CA -1.062 55.400 56.329 0.222 0.000 1.867 249 c CB 1.044 43.708 42.510 0.257 0.000 2.319 249 c HN 0.530 nan 8.230 nan 0.000 0.515 250 K N 2.178 122.717 120.400 0.231 0.000 2.235 250 K HA 0.369 4.689 4.320 0.000 0.000 0.266 250 K C -0.170 176.443 176.600 0.022 0.000 0.980 250 K CA -0.367 55.990 56.287 0.117 0.000 0.849 250 K CB 2.174 34.701 32.500 0.044 0.000 1.098 250 K HN 0.745 nan 8.250 nan 0.000 0.445 251 K N 3.066 123.352 120.400 -0.191 0.000 2.627 251 K HA 0.490 4.810 4.320 0.000 0.000 0.269 251 K C 0.547 176.898 176.600 -0.415 0.000 1.029 251 K CA -0.249 55.657 56.287 -0.634 0.000 1.026 251 K CB 0.565 32.541 32.500 -0.874 0.000 1.350 251 K HN 0.650 nan 8.250 nan 0.000 0.506 252 L N -4.812 116.128 121.223 -0.472 0.000 1.972 252 L HA 0.257 4.597 4.340 0.000 0.000 0.292 252 L C 0.280 177.003 176.870 -0.245 0.000 0.581 252 L CA -0.714 53.958 54.840 -0.280 0.000 1.200 252 L CB -0.774 41.157 42.059 -0.212 0.000 1.666 252 L HN 0.674 nan 8.230 nan 0.000 0.335 253 G N 1.773 110.458 108.800 -0.191 0.000 2.368 253 G HA2 0.463 4.423 3.960 0.000 0.000 0.233 253 G HA3 0.463 4.423 3.960 0.000 0.000 0.233 253 G C -2.696 172.100 174.900 -0.173 0.000 1.267 253 G CA 0.197 45.210 45.100 -0.145 0.000 0.873 253 G HN 0.467 nan 8.290 nan 0.000 0.539 254 P HA 0.425 nan 4.420 nan 0.000 0.289 254 P C -0.537 176.723 177.300 -0.066 0.000 1.300 254 P CA -0.994 62.046 63.100 -0.099 0.000 0.828 254 P CB 1.296 32.953 31.700 -0.071 0.000 1.235 255 R N 1.188 121.663 120.500 -0.041 0.000 2.343 255 R HA 0.220 4.560 4.340 0.000 0.000 0.320 255 R C -0.032 176.260 176.300 -0.013 0.000 0.956 255 R CA -0.363 55.721 56.100 -0.026 0.000 0.836 255 R CB 1.002 31.296 30.300 -0.009 0.000 1.151 255 R HN 0.427 nan 8.270 nan 0.000 0.450 256 E N 2.523 122.708 120.200 -0.025 0.000 2.303 256 E HA 0.087 4.437 4.350 0.000 0.000 0.211 256 E C 0.019 176.605 176.600 -0.024 0.000 1.223 256 E CA 0.045 56.436 56.400 -0.015 0.000 1.344 256 E CB 0.143 29.827 29.700 -0.027 0.000 1.299 256 E HN 0.465 nan 8.360 nan 0.000 0.441 257 N N -0.902 117.795 118.700 -0.004 0.000 2.936 257 N HA 0.051 4.791 4.740 0.000 0.000 0.165 257 N C 0.469 176.029 175.510 0.083 0.000 1.621 257 N CA -0.346 52.710 53.050 0.010 0.000 1.214 257 N CB 0.014 38.472 38.487 -0.049 0.000 0.959 257 N HN -0.122 nan 8.380 nan 0.000 0.573 258 V N 1.679 121.635 119.914 0.071 0.000 3.221 258 V HA 0.079 4.199 4.120 0.000 0.000 0.253 258 V C 0.439 176.590 176.094 0.095 0.000 1.630 258 V CA 1.034 63.388 62.300 0.090 0.000 1.549 258 V CB -0.150 31.712 31.823 0.066 0.000 1.018 258 V HN 0.763 nan 8.190 nan 0.000 0.534 259 A N 3.180 126.063 122.820 0.105 0.000 3.044 259 A HA 0.533 4.853 4.320 0.000 0.000 0.289 259 A C -0.848 176.792 177.584 0.095 0.000 1.236 259 A CA -0.486 51.608 52.037 0.095 0.000 0.871 259 A CB 0.592 19.654 19.000 0.104 0.000 1.424 259 A HN 0.757 nan 8.150 nan 0.000 0.564 260 V N 2.797 122.761 119.914 0.083 0.000 2.475 260 V HA -0.007 4.113 4.120 0.000 0.000 0.292 260 V C 0.368 176.510 176.094 0.080 0.000 1.003 260 V CA 1.089 63.439 62.300 0.083 0.000 1.120 260 V CB -0.316 31.550 31.823 0.073 0.000 0.937 260 V HN 0.592 nan 8.190 nan 0.000 0.476 261 I N 5.277 125.903 120.570 0.094 0.000 2.321 261 I HA 0.323 4.493 4.170 0.000 0.000 0.291 261 I C 0.298 176.472 176.117 0.094 0.000 0.998 261 I CA -0.094 61.257 61.300 0.084 0.000 1.227 261 I CB 1.221 39.272 38.000 0.085 0.000 1.368 261 I HN 0.614 nan 8.210 nan 0.000 0.466 262 Q N 5.929 125.776 119.800 0.078 0.000 2.296 262 Q HA 0.442 4.782 4.340 0.000 0.000 0.257 262 Q C -1.222 174.829 176.000 0.085 0.000 0.942 262 Q CA -0.613 55.242 55.803 0.087 0.000 0.939 262 Q CB 1.567 30.346 28.738 0.069 0.000 1.198 262 Q HN 0.529 nan 8.270 nan 0.000 0.429 263 V N 3.047 123.021 119.914 0.101 0.000 2.435 263 V HA 0.763 4.883 4.120 0.000 0.000 0.290 263 V C 0.638 176.790 176.094 0.097 0.000 1.030 263 V CA 0.030 62.375 62.300 0.075 0.000 0.881 263 V CB 0.584 32.415 31.823 0.014 0.000 0.983 263 V HN 1.067 nan 8.190 nan 0.000 0.445 264 G N 2.764 111.612 108.800 0.081 0.000 2.796 264 G HA2 0.347 4.307 3.960 0.000 0.000 0.226 264 G HA3 0.347 4.307 3.960 0.000 0.000 0.226 264 G C 0.574 175.594 174.900 0.199 0.000 1.381 264 G CA -0.090 45.047 45.100 0.061 0.000 0.867 264 G HN 2.435 nan 8.290 nan 0.000 0.552 265 G N -1.287 107.606 108.800 0.155 0.000 2.742 265 G HA2 0.348 4.308 3.960 0.000 0.000 0.255 265 G HA3 0.348 4.308 3.960 0.000 0.000 0.255 265 G C 0.810 175.805 174.900 0.159 0.000 1.322 265 G CA 1.795 47.082 45.100 0.311 0.000 0.967 265 G HN 3.136 nan 8.290 nan 0.000 0.556 266 S N 0.945 116.743 115.700 0.164 0.000 2.548 266 S HA 0.572 5.042 4.470 0.000 0.000 0.278 266 S C -1.554 173.094 174.600 0.079 0.000 1.150 266 S CA 0.614 58.868 58.200 0.090 0.000 0.907 266 S CB 2.079 65.321 63.200 0.070 0.000 1.108 266 S HN 1.857 nan 8.310 nan 0.000 0.459 267 D N 1.200 121.628 120.400 0.047 0.000 2.592 267 D HA 0.815 5.455 4.640 0.000 0.000 0.263 267 D C -0.985 175.322 176.300 0.011 0.000 1.132 267 D CA -0.927 53.084 54.000 0.019 0.000 0.996 267 D CB 1.495 42.302 40.800 0.012 0.000 1.442 267 D HN 0.907 nan 8.370 nan 0.000 0.486 268 V N -0.568 119.345 119.914 -0.001 0.000 3.108 268 V HA 0.431 4.551 4.120 0.000 0.000 0.287 268 V C -1.771 174.315 176.094 -0.013 0.000 1.436 268 V CA -0.671 61.628 62.300 -0.002 0.000 1.001 268 V CB 1.950 33.772 31.823 -0.002 0.000 1.141 268 V HN 0.638 nan 8.190 nan 0.000 0.443 269 L N 4.504 125.722 121.223 -0.009 0.000 2.409 269 L HA 0.579 4.919 4.340 0.000 0.000 0.272 269 L C -1.239 175.626 176.870 -0.008 0.000 0.980 269 L CA -0.460 54.372 54.840 -0.014 0.000 0.826 269 L CB 2.040 44.095 42.059 -0.005 0.000 1.268 269 L HN 0.652 nan 8.230 nan 0.000 0.407 270 D N 5.156 125.550 120.400 -0.010 0.000 2.473 270 D HA 0.239 4.879 4.640 0.000 0.000 0.226 270 D C 0.530 176.830 176.300 0.001 0.000 1.089 270 D CA -0.351 53.646 54.000 -0.005 0.000 0.883 270 D CB 1.103 41.898 40.800 -0.007 0.000 1.029 270 D HN 0.566 nan 8.370 nan 0.000 0.517 271 I N 0.938 121.513 120.570 0.008 0.000 3.884 271 I HA 0.185 4.355 4.170 0.000 0.000 0.330 271 I C 0.186 176.318 176.117 0.024 0.000 1.451 271 I CA -0.470 60.842 61.300 0.020 0.000 1.165 271 I CB 0.058 38.074 38.000 0.027 0.000 1.097 271 I HN 0.017 nan 8.210 nan 0.000 0.404 272 T N -2.020 112.542 114.554 0.014 0.000 2.943 272 T HA 0.697 5.047 4.350 0.000 0.000 0.284 272 T C 1.023 175.732 174.700 0.014 0.000 1.015 272 T CA -0.224 61.883 62.100 0.012 0.000 1.042 272 T CB 2.563 71.431 68.868 0.001 0.000 1.055 272 T HN 0.147 nan 8.240 nan 0.000 0.500 273 A N 0.727 123.556 122.820 0.015 0.000 2.072 273 A HA 0.150 4.470 4.320 0.000 0.000 0.216 273 A C 1.197 178.780 177.584 -0.001 0.000 1.156 273 A CA 0.613 52.656 52.037 0.010 0.000 0.701 273 A CB -0.641 18.366 19.000 0.012 0.000 0.816 273 A HN 0.962 nan 8.150 nan 0.000 0.458 274 D N -0.789 119.609 120.400 -0.004 0.000 2.469 274 D HA 0.274 4.914 4.640 0.000 0.000 0.278 274 D C -2.189 174.108 176.300 -0.006 0.000 1.231 274 D CA -0.874 53.122 54.000 -0.008 0.000 1.075 274 D CB 0.343 41.136 40.800 -0.012 0.000 1.121 274 D HN 0.104 nan 8.370 nan 0.000 0.571 275 P HA 0.143 nan 4.420 nan 0.000 0.308 275 P C 0.828 178.125 177.300 -0.006 0.000 1.311 275 P CA 0.550 63.646 63.100 -0.005 0.000 1.044 275 P CB 0.736 32.433 31.700 -0.005 0.000 1.561 276 T N -3.695 110.854 114.554 -0.007 0.000 2.976 276 T HA 0.091 4.441 4.350 0.000 0.000 0.257 276 T C 0.996 175.691 174.700 -0.008 0.000 1.051 276 T CA 0.992 63.087 62.100 -0.008 0.000 1.141 276 T CB -0.884 67.978 68.868 -0.009 0.000 0.881 276 T HN -0.099 nan 8.240 nan 0.000 0.461 277 T N 1.838 116.387 114.554 -0.009 0.000 2.929 277 T HA 0.705 5.055 4.350 0.000 0.000 0.284 277 T C -0.905 173.790 174.700 -0.007 0.000 1.014 277 T CA -0.470 61.624 62.100 -0.009 0.000 1.051 277 T CB 1.390 70.250 68.868 -0.012 0.000 1.028 277 T HN 0.466 nan 8.240 nan 0.000 0.485 278 A N 4.226 127.042 122.820 -0.007 0.000 2.457 278 A HA 0.684 5.004 4.320 0.000 0.000 0.283 278 A C -2.811 174.770 177.584 -0.005 0.000 1.166 278 A CA -1.278 50.756 52.037 -0.005 0.000 0.740 278 A CB 0.792 19.790 19.000 -0.004 0.000 1.181 278 A HN 0.561 nan 8.150 nan 0.000 0.446 279 P HA 0.529 nan 4.420 nan 0.000 0.303 279 P C -1.393 175.906 177.300 -0.001 0.000 1.350 279 P CA -0.371 62.725 63.100 -0.006 0.000 0.880 279 P CB 1.708 33.401 31.700 -0.012 0.000 1.018 280 Q N 1.909 121.708 119.800 -0.001 0.000 2.394 280 Q HA 0.364 4.704 4.340 0.000 0.000 0.259 280 Q C 0.150 176.152 176.000 0.004 0.000 1.021 280 Q CA -0.086 55.718 55.803 0.003 0.000 0.805 280 Q CB 1.833 30.572 28.738 0.003 0.000 1.226 280 Q HN 0.572 nan 8.270 nan 0.000 0.476 281 T N -1.727 112.831 114.554 0.007 0.000 2.948 281 T HA 0.405 4.755 4.350 0.000 0.000 0.285 281 T C 0.945 175.654 174.700 0.015 0.000 1.019 281 T CA -0.723 61.382 62.100 0.009 0.000 1.013 281 T CB 1.476 70.348 68.868 0.007 0.000 1.117 281 T HN 0.397 nan 8.240 nan 0.000 0.533 282 E N 0.204 120.415 120.200 0.018 0.000 2.152 282 E HA -0.076 4.274 4.350 0.000 0.000 0.192 282 E C 1.562 178.182 176.600 0.033 0.000 0.983 282 E CA 0.440 56.854 56.400 0.024 0.000 0.818 282 E CB 0.040 29.756 29.700 0.027 0.000 0.758 282 E HN 0.452 nan 8.360 nan 0.000 0.467 283 R N 0.674 121.196 120.500 0.036 0.000 2.535 283 R HA 0.141 4.481 4.340 0.000 0.000 0.233 283 R C 0.524 176.852 176.300 0.046 0.000 1.202 283 R CA 0.206 56.335 56.100 0.048 0.000 1.205 283 R CB -0.577 29.751 30.300 0.047 0.000 1.153 283 R HN 0.162 nan 8.270 nan 0.000 0.512 284 M N 1.338 120.961 119.600 0.038 0.000 1.949 284 M HA 0.279 4.759 4.480 0.000 0.000 0.234 284 M C -1.452 174.868 176.300 0.033 0.000 0.855 284 M CA -0.633 54.689 55.300 0.037 0.000 0.800 284 M CB 1.051 33.668 32.600 0.028 0.000 1.697 284 M HN 0.017 nan 8.290 nan 0.000 0.357 285 M N 2.553 122.176 119.600 0.039 0.000 2.494 285 M HA 0.592 5.072 4.480 0.000 0.000 0.300 285 M C -0.868 175.452 176.300 0.034 0.000 1.189 285 M CA -0.051 55.267 55.300 0.030 0.000 0.982 285 M CB 1.429 34.047 32.600 0.031 0.000 1.534 285 M HN 0.567 nan 8.290 nan 0.000 0.488 286 R N 2.760 123.274 120.500 0.024 0.000 2.604 286 R HA 0.672 5.012 4.340 0.000 0.000 0.281 286 R C -2.075 174.239 176.300 0.022 0.000 1.020 286 R CA -0.472 55.646 56.100 0.031 0.000 0.899 286 R CB 1.243 31.562 30.300 0.031 0.000 1.205 286 R HN 0.844 nan 8.270 nan 0.000 0.450 287 I N 2.791 123.380 120.570 0.031 0.000 2.569 287 I HA 0.255 4.425 4.170 0.000 0.000 0.296 287 I C -0.282 175.854 176.117 0.032 0.000 1.028 287 I CA -1.011 60.302 61.300 0.022 0.000 1.082 287 I CB 2.176 40.184 38.000 0.014 0.000 1.264 287 I HN 0.625 nan 8.210 nan 0.000 0.429 288 N N 6.027 124.742 118.700 0.026 0.000 2.411 288 N HA 0.036 4.776 4.740 0.000 0.000 0.259 288 N C -0.491 175.043 175.510 0.040 0.000 1.103 288 N CA -0.519 52.558 53.050 0.044 0.000 0.954 288 N CB 0.939 39.444 38.487 0.029 0.000 1.085 288 N HN 0.524 nan 8.380 nan 0.000 0.485 289 W N 6.091 127.314 121.300 -0.128 0.000 2.223 289 W HA 0.045 4.705 4.660 0.000 0.000 0.334 289 W C -0.475 175.958 176.519 -0.144 0.000 1.334 289 W CA 0.159 57.387 57.345 -0.194 0.000 1.246 289 W CB 0.952 30.266 29.460 -0.244 0.000 1.184 289 W HN 0.628 nan 8.180 nan 0.000 0.563 290 K N 3.393 123.234 120.400 -0.932 0.000 2.720 290 K HA 0.222 4.542 4.320 0.000 0.000 0.231 290 K C -0.214 175.674 176.600 -1.187 0.000 1.638 290 K CA 0.252 56.122 56.287 -0.696 0.000 0.935 290 K CB 0.200 32.490 32.500 -0.351 0.000 1.982 290 K HN 0.233 nan 8.250 nan 0.000 0.400 291 K N -0.285 119.525 120.400 -0.984 0.000 2.482 291 K HA 0.203 4.523 4.320 0.000 0.000 0.257 291 K C 0.744 176.929 176.600 -0.692 0.000 0.969 291 K CA -0.473 55.329 56.287 -0.809 0.000 0.842 291 K CB 1.042 33.391 32.500 -0.253 0.000 1.359 291 K HN 0.147 nan 8.250 nan 0.000 0.441 292 W N -0.145 120.883 121.300 -0.454 0.000 2.388 292 W HA -0.094 4.566 4.660 0.000 0.000 0.294 292 W C 1.620 178.145 176.519 0.010 0.000 1.212 292 W CA 0.382 57.605 57.345 -0.203 0.000 1.271 292 W CB -0.031 29.362 29.460 -0.111 0.000 1.126 292 W HN 0.707 nan 8.180 nan 0.000 0.535 293 W N 0.347 121.792 121.300 0.241 0.000 2.338 293 W HA -0.295 4.365 4.660 -0.000 0.000 0.304 293 W C 2.669 179.447 176.519 0.432 0.000 1.212 293 W CA 1.859 59.393 57.345 0.316 0.000 1.264 293 W CB -0.693 28.904 29.460 0.228 0.000 1.142 293 W HN -0.097 nan 8.180 nan 0.000 0.512 294 Q N 0.265 120.298 119.800 0.389 0.000 2.084 294 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 294 Q C 1.885 178.011 176.000 0.211 0.000 0.978 294 Q CA 2.496 58.434 55.803 0.225 0.000 0.844 294 Q CB -0.712 28.014 28.738 -0.019 0.000 0.898 294 Q HN 0.143 nan 8.270 nan 0.000 0.426 295 V N 0.271 120.233 119.914 0.080 0.000 2.252 295 V HA -0.273 3.847 4.120 0.000 0.000 0.249 295 V C 2.022 178.156 176.094 0.066 0.000 1.056 295 V CA 2.190 64.489 62.300 -0.002 0.000 1.022 295 V CB -0.798 30.943 31.823 -0.137 0.000 0.641 295 V HN 0.363 nan 8.190 nan 0.000 0.445 296 F N -1.274 118.773 119.950 0.162 0.000 2.134 296 F HA -0.176 4.351 4.527 0.000 0.000 0.299 296 F C 2.313 178.142 175.800 0.049 0.000 1.097 296 F CA 1.890 59.937 58.000 0.077 0.000 1.264 296 F CB -0.748 38.207 39.000 -0.076 0.000 1.001 296 F HN 0.084 nan 8.300 nan 0.000 0.479 297 Y N 0.240 120.711 120.300 0.285 0.000 2.128 297 Y HA -0.286 4.264 4.550 0.000 0.000 0.284 297 Y C 2.671 178.625 175.900 0.091 0.000 1.154 297 Y CA 2.067 60.270 58.100 0.171 0.000 1.149 297 Y CB -1.249 37.312 38.460 0.169 0.000 0.976 297 Y HN -0.052 nan 8.280 nan 0.000 0.505 298 T N -0.689 114.026 114.554 0.268 0.000 2.708 298 T HA -0.181 4.169 4.350 0.000 0.000 0.266 298 T C 2.125 176.969 174.700 0.241 0.000 1.037 298 T CA 1.555 63.800 62.100 0.243 0.000 1.146 298 T CB -0.755 68.258 68.868 0.242 0.000 0.865 298 T HN 0.097 nan 8.240 nan 0.000 0.435 299 V N 1.142 121.161 119.914 0.174 0.000 2.332 299 V HA -0.166 3.954 4.120 0.000 0.000 0.248 299 V C 2.606 178.797 176.094 0.162 0.000 1.055 299 V CA 1.425 63.826 62.300 0.167 0.000 1.038 299 V CB -0.665 31.228 31.823 0.117 0.000 0.651 299 V HN 0.315 nan 8.190 nan 0.000 0.450 300 V N -0.080 119.847 119.914 0.023 0.000 2.283 300 V HA -0.218 3.902 4.120 0.000 0.000 0.243 300 V C 2.395 178.488 176.094 -0.003 0.000 1.039 300 V CA 2.170 64.375 62.300 -0.159 0.000 1.016 300 V CB -0.630 30.890 31.823 -0.505 0.000 0.650 300 V HN 0.580 nan 8.190 nan 0.000 0.449 301 D N -0.995 119.379 120.400 -0.043 0.000 2.311 301 D HA -0.180 4.460 4.640 0.000 0.000 0.212 301 D C 0.760 176.839 176.300 -0.368 0.000 0.972 301 D CA 1.302 55.185 54.000 -0.196 0.000 0.887 301 D CB -0.011 40.606 40.800 -0.306 0.000 0.915 301 D HN 0.665 nan 8.370 nan 0.000 0.497 302 Y N -1.227 119.152 120.300 0.132 0.000 2.696 302 Y HA 0.136 4.686 4.550 0.000 0.000 0.255 302 Y C 1.619 177.604 175.900 0.142 0.000 1.103 302 Y CA -0.551 57.627 58.100 0.130 0.000 1.126 302 Y CB 0.699 39.219 38.460 0.099 0.000 1.197 302 Y HN -0.247 nan 8.280 nan 0.000 0.574 303 V N -0.299 119.787 119.914 0.287 0.000 2.287 303 V HA -0.352 3.768 4.120 0.000 0.000 0.248 303 V C 1.823 178.038 176.094 0.201 0.000 1.053 303 V CA 2.184 64.621 62.300 0.229 0.000 1.027 303 V CB -0.313 31.671 31.823 0.269 0.000 0.646 303 V HN 0.576 nan 8.190 nan 0.000 0.447 304 N N -0.054 118.816 118.700 0.283 0.000 2.188 304 N HA -0.150 4.590 4.740 0.000 0.000 0.184 304 N C 1.950 177.563 175.510 0.170 0.000 1.018 304 N CA 1.165 54.353 53.050 0.230 0.000 0.858 304 N CB -0.349 38.335 38.487 0.329 0.000 0.989 304 N HN 0.500 nan 8.380 nan 0.000 0.426 305 Q N 0.969 120.896 119.800 0.213 0.000 2.084 305 Q HA 0.006 4.346 4.340 0.000 0.000 0.202 305 Q C 2.334 178.404 176.000 0.118 0.000 0.978 305 Q CA 0.790 56.693 55.803 0.167 0.000 0.844 305 Q CB -0.315 28.543 28.738 0.201 0.000 0.898 305 Q HN 0.482 nan 8.270 nan 0.000 0.426 306 I N 0.258 120.906 120.570 0.131 0.000 2.252 306 I HA -0.228 3.942 4.170 0.000 0.000 0.245 306 I C 2.106 178.276 176.117 0.088 0.000 1.102 306 I CA 0.604 61.964 61.300 0.101 0.000 1.385 306 I CB -0.241 37.825 38.000 0.110 0.000 1.064 306 I HN 0.135 nan 8.210 nan 0.000 0.414 307 I N 0.614 121.218 120.570 0.058 0.000 2.252 307 I HA -0.292 3.878 4.170 0.000 0.000 0.245 307 I C 2.567 178.727 176.117 0.071 0.000 1.102 307 I CA 1.550 62.852 61.300 0.004 0.000 1.385 307 I CB -1.163 36.739 38.000 -0.164 0.000 1.064 307 I HN 0.425 nan 8.210 nan 0.000 0.414 308 Q N 0.869 120.707 119.800 0.065 0.000 2.226 308 Q HA -0.150 4.190 4.340 0.000 0.000 0.204 308 Q C 1.998 178.049 176.000 0.086 0.000 0.975 308 Q CA 1.594 57.443 55.803 0.077 0.000 0.866 308 Q CB 0.069 28.851 28.738 0.074 0.000 0.915 308 Q HN 0.492 nan 8.270 nan 0.000 0.440 309 A N -0.522 122.350 122.820 0.086 0.000 2.235 309 A HA 0.044 4.364 4.320 0.000 0.000 0.208 309 A C 1.177 178.815 177.584 0.090 0.000 1.172 309 A CA 0.384 52.466 52.037 0.075 0.000 0.786 309 A CB -0.009 19.029 19.000 0.063 0.000 0.804 309 A HN 0.352 nan 8.150 nan 0.000 0.479 310 M N -2.879 116.801 119.600 0.134 0.000 2.314 310 M HA 0.412 4.892 4.480 0.000 0.000 0.206 310 M C 0.242 176.636 176.300 0.157 0.000 1.539 310 M CA 0.186 55.578 55.300 0.154 0.000 1.845 310 M CB 0.301 33.044 32.600 0.239 0.000 1.080 310 M HN 0.116 nan 8.290 nan 0.000 0.885 311 S N 1.264 117.117 115.700 0.255 0.000 2.818 311 S HA -0.018 4.452 4.470 0.000 0.000 0.848 311 S C -1.127 173.474 174.600 0.002 0.000 0.793 311 S CA 0.168 58.495 58.200 0.210 0.000 1.537 311 S CB -0.551 62.755 63.200 0.178 0.000 1.099 311 S HN 0.638 nan 8.310 nan 0.000 0.425 312 K N 0.000 120.313 120.400 -0.145 0.000 2.780 312 K HA 0.000 4.320 4.320 0.000 0.000 0.191 312 K CA 0.000 56.194 56.287 -0.155 0.000 0.838 312 K CB 0.000 32.466 32.500 -0.057 0.000 1.064 312 K HN 0.000 nan 8.250 nan 0.000 0.543