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 3mad_1_B DATA FIRST_RESID 57 DATA SEQUENCE IKPYRDRFPS HARLPRAGLP RAEILAEIAA MGAAESPAWR DGYASGAVYH DATA SEQUENCE GDEHHIAFLN EVYALQSQSN PLHPDLWPST AKFEAEVVAM TAHMLGGDAA DATA SEQUENCE GGTVCGTVTS GGTESLLLAM KTYRDWARAT KGITAPEAVV PVSAHAAFDK DATA SEQUENCE AAQYFGIKLV RTPLDADYRA DVAAMREAIT PNTVVVAGSA PGYPHGVVDP DATA SEQUENCE IPEIAALAAE HGIGCHVDAC LGGFILPWAE RLGYPVPPFD FRLEGVTSVS DATA SEQUENCE ADTHXYGYGA KGTSVILYRR PDLLHYQYFI AADWPGGLYF SPTFAGSRPG DATA SEQUENCE ALSATAWAAM LSLGEEGYLD ATRRILQAAD RLKAGVRAIP SLKILGDPLW DATA SEQUENCE VIAVASDELN IYQVMEEMAG RGWRLNGLHR PPAFHVALTL RHTEPGVVDR DATA SEQUENCE FLADLQDAVA QVRAHPEKAT GMAPVYGMAA AAPPELVRQV LTGFIDLLYE DATA SEQUENCE V 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 57 I HA 0.000 nan 4.170 nan 0.000 0.288 57 I C 0.000 176.077 176.117 -0.066 0.000 1.063 57 I CA 0.000 61.282 61.300 -0.030 0.000 1.566 57 I CB 0.000 37.983 38.000 -0.028 0.000 1.214 58 K N 6.877 127.229 120.400 -0.080 0.000 2.404 58 K HA 0.402 4.702 4.320 -0.033 0.000 0.257 58 K C -1.928 174.578 176.600 -0.157 0.000 1.026 58 K CA -1.454 54.771 56.287 -0.103 0.000 0.951 58 K CB 1.730 34.197 32.500 -0.056 0.000 1.203 58 K HN 0.229 nan 8.250 nan 0.000 0.446 59 P HA -0.097 nan 4.420 nan 0.000 0.223 59 P C -0.008 177.069 177.300 -0.371 0.000 1.151 59 P CA 0.936 63.775 63.100 -0.437 0.000 0.787 59 P CB 0.172 31.441 31.700 -0.717 0.000 0.788 60 Y N -1.571 118.779 120.300 0.083 0.000 2.485 60 Y HA 0.317 4.847 4.550 -0.033 0.000 0.260 60 Y C 2.229 178.186 175.900 0.095 0.000 1.173 60 Y CA -0.613 57.582 58.100 0.159 0.000 1.252 60 Y CB -0.581 38.098 38.460 0.366 0.000 1.123 60 Y HN -0.176 nan 8.280 nan 0.000 0.524 61 R N 0.566 121.131 120.500 0.108 0.000 2.120 61 R HA -0.101 4.219 4.340 -0.033 0.000 0.234 61 R C -0.115 176.204 176.300 0.031 0.000 1.123 61 R CA 1.502 57.639 56.100 0.061 0.000 0.975 61 R CB 0.098 30.406 30.300 0.012 0.000 0.866 61 R HN 0.217 nan 8.270 nan 0.000 0.446 62 D N -0.973 119.431 120.400 0.006 0.000 2.892 62 D HA 0.071 4.692 4.640 -0.033 0.000 0.291 62 D C 0.420 176.678 176.300 -0.071 0.000 1.341 62 D CA 0.056 54.038 54.000 -0.029 0.000 0.844 62 D CB 1.148 41.927 40.800 -0.036 0.000 1.093 62 D HN 0.067 nan 8.370 nan 0.000 0.480 63 R N -0.659 119.783 120.500 -0.097 0.000 2.851 63 R HA 0.184 4.504 4.340 -0.033 0.000 0.177 63 R C -0.914 175.059 176.300 -0.545 0.000 0.888 63 R CA 0.539 56.444 56.100 -0.324 0.000 1.326 63 R CB 0.452 30.544 30.300 -0.347 0.000 1.668 63 R HN -0.124 nan 8.270 nan 0.000 0.575 64 F N 2.312 122.292 119.950 0.051 0.000 2.563 64 F HA 0.613 5.120 4.527 -0.033 0.000 0.316 64 F C -2.027 173.756 175.800 -0.027 0.000 1.076 64 F CA -2.735 55.272 58.000 0.012 0.000 0.921 64 F CB 1.590 40.591 39.000 0.003 0.000 1.209 64 F HN -0.110 nan 8.300 nan 0.000 0.462 65 P HA 0.130 nan 4.420 nan 0.000 0.268 65 P C -0.746 176.413 177.300 -0.235 0.000 1.205 65 P CA -0.214 62.832 63.100 -0.090 0.000 0.771 65 P CB 0.968 32.578 31.700 -0.149 0.000 0.858 66 S N 2.067 117.625 115.700 -0.236 0.000 2.541 66 S HA 0.342 4.792 4.470 -0.033 0.000 0.283 66 S C -0.193 174.192 174.600 -0.358 0.000 1.196 66 S CA -0.737 57.341 58.200 -0.203 0.000 1.062 66 S CB 0.607 63.773 63.200 -0.058 0.000 1.009 66 S HN 0.449 nan 8.310 nan 0.000 0.502 67 H N 1.671 120.755 119.070 0.024 0.000 2.685 67 H HA 0.543 5.079 4.556 -0.033 0.000 0.307 67 H C 0.435 175.773 175.328 0.017 0.000 1.017 67 H CA -0.426 55.632 56.048 0.017 0.000 1.237 67 H CB 1.462 31.230 29.762 0.008 0.000 1.409 67 H HN 0.848 nan 8.280 nan 0.000 0.488 68 A N 3.849 126.727 122.820 0.096 0.000 2.252 68 A HA 0.190 4.490 4.320 -0.033 0.000 0.213 68 A C 0.928 178.551 177.584 0.065 0.000 1.188 68 A CA 0.199 52.276 52.037 0.067 0.000 0.863 68 A CB 0.484 19.507 19.000 0.038 0.000 0.893 68 A HN 0.504 nan 8.150 nan 0.000 0.495 69 R N -1.018 119.530 120.500 0.079 0.000 2.740 69 R HA 0.465 4.785 4.340 -0.033 0.000 0.273 69 R C -1.526 174.815 176.300 0.067 0.000 0.998 69 R CA -1.109 55.027 56.100 0.060 0.000 0.900 69 R CB 1.111 31.438 30.300 0.046 0.000 1.223 69 R HN 0.122 nan 8.270 nan 0.000 0.466 70 L N 2.971 124.217 121.223 0.038 0.000 2.559 70 L HA 0.092 4.412 4.340 -0.033 0.000 0.282 70 L C -1.862 175.027 176.870 0.032 0.000 1.232 70 L CA -1.090 53.762 54.840 0.020 0.000 0.885 70 L CB -0.607 41.457 42.059 0.009 0.000 1.131 70 L HN 0.469 nan 8.230 nan 0.000 0.498 71 P HA 0.138 nan 4.420 nan 0.000 0.269 71 P C 0.598 177.910 177.300 0.021 0.000 1.215 71 P CA -0.470 62.652 63.100 0.037 0.000 0.780 71 P CB 0.561 32.272 31.700 0.017 0.000 0.898 72 R N 1.572 122.087 120.500 0.024 0.000 2.062 72 R HA -0.002 4.319 4.340 -0.033 0.000 0.231 72 R C 0.485 176.791 176.300 0.010 0.000 1.136 72 R CA 1.332 57.441 56.100 0.016 0.000 0.948 72 R CB -0.706 29.604 30.300 0.017 0.000 0.845 72 R HN 0.634 nan 8.270 nan 0.000 0.430 73 A N -0.397 122.429 122.820 0.011 0.000 2.312 73 A HA 0.608 4.908 4.320 -0.033 0.000 0.328 73 A C -0.112 177.472 177.584 0.000 0.000 1.158 73 A CA -0.127 51.914 52.037 0.006 0.000 0.821 73 A CB 1.088 20.093 19.000 0.008 0.000 1.170 73 A HN 0.350 nan 8.150 nan 0.000 0.490 74 G N 0.469 109.266 108.800 -0.006 0.000 2.432 74 G HA2 0.439 4.379 3.960 -0.033 0.000 0.239 74 G HA3 0.439 4.379 3.960 -0.033 0.000 0.239 74 G C -0.077 174.815 174.900 -0.013 0.000 1.291 74 G CA -0.278 44.813 45.100 -0.015 0.000 0.863 74 G HN 0.695 nan 8.290 nan 0.000 0.560 75 L N 2.879 124.087 121.223 -0.025 0.000 2.399 75 L HA 0.285 4.606 4.340 -0.033 0.000 0.266 75 L C -1.704 175.155 176.870 -0.018 0.000 1.114 75 L CA -1.764 53.066 54.840 -0.017 0.000 0.804 75 L CB 1.146 43.189 42.059 -0.027 0.000 1.146 75 L HN 0.330 nan 8.230 nan 0.000 0.451 76 P HA 0.148 nan 4.420 nan 0.000 0.268 76 P C 0.088 177.379 177.300 -0.015 0.000 1.204 76 P CA -0.187 62.909 63.100 -0.007 0.000 0.768 76 P CB 0.643 32.343 31.700 0.000 0.000 0.842 77 R N 2.493 122.983 120.500 -0.016 0.000 2.083 77 R HA -0.188 4.132 4.340 -0.033 0.000 0.237 77 R C 2.109 178.397 176.300 -0.020 0.000 1.137 77 R CA 2.006 58.093 56.100 -0.021 0.000 0.951 77 R CB -0.909 29.381 30.300 -0.015 0.000 0.851 77 R HN 0.561 nan 8.270 nan 0.000 0.434 78 A N 1.226 124.039 122.820 -0.012 0.000 1.908 78 A HA -0.233 4.067 4.320 -0.033 0.000 0.218 78 A C 1.902 179.480 177.584 -0.010 0.000 1.181 78 A CA 1.654 53.685 52.037 -0.009 0.000 0.627 78 A CB -0.386 18.612 19.000 -0.003 0.000 0.818 78 A HN 0.377 nan 8.150 nan 0.000 0.445 79 E N -0.526 119.670 120.200 -0.006 0.000 2.106 79 E HA -0.112 4.218 4.350 -0.033 0.000 0.192 79 E C 1.889 178.477 176.600 -0.019 0.000 0.984 79 E CA 1.079 57.479 56.400 0.001 0.000 0.806 79 E CB -0.274 29.435 29.700 0.015 0.000 0.750 79 E HN 0.710 nan 8.360 nan 0.000 0.458 80 I N 1.129 121.677 120.570 -0.036 0.000 2.179 80 I HA -0.291 3.859 4.170 -0.033 0.000 0.242 80 I C 2.342 178.409 176.117 -0.084 0.000 1.088 80 I CA 1.084 62.343 61.300 -0.068 0.000 1.357 80 I CB -0.181 37.775 38.000 -0.073 0.000 1.051 80 I HN 0.095 nan 8.210 nan 0.000 0.409 81 L N 0.306 121.493 121.223 -0.061 0.000 2.083 81 L HA -0.196 4.125 4.340 -0.033 0.000 0.209 81 L C 2.828 179.660 176.870 -0.064 0.000 1.083 81 L CA 1.217 56.021 54.840 -0.061 0.000 0.752 81 L CB -0.729 41.306 42.059 -0.039 0.000 0.899 81 L HN 0.254 nan 8.230 nan 0.000 0.433 82 A N -0.047 122.746 122.820 -0.044 0.000 1.902 82 A HA -0.274 4.027 4.320 -0.033 0.000 0.217 82 A C 2.268 179.821 177.584 -0.051 0.000 1.181 82 A CA 1.983 54.005 52.037 -0.025 0.000 0.623 82 A CB -0.491 18.513 19.000 0.007 0.000 0.818 82 A HN 0.497 nan 8.150 nan 0.000 0.443 83 E N -0.139 119.993 120.200 -0.114 0.000 2.072 83 E HA -0.144 4.186 4.350 -0.033 0.000 0.191 83 E C 1.863 178.204 176.600 -0.432 0.000 0.985 83 E CA 1.218 57.426 56.400 -0.320 0.000 0.801 83 E CB -0.235 29.216 29.700 -0.415 0.000 0.750 83 E HN 0.663 nan 8.360 nan 0.000 0.452 84 I N 0.996 121.393 120.570 -0.288 0.000 2.226 84 I HA -0.234 3.916 4.170 -0.033 0.000 0.245 84 I C 2.603 178.621 176.117 -0.165 0.000 1.100 84 I CA 0.985 62.139 61.300 -0.243 0.000 1.374 84 I CB -0.395 37.507 38.000 -0.164 0.000 1.057 84 I HN 0.193 nan 8.210 nan 0.000 0.413 85 A N 0.882 123.637 122.820 -0.108 0.000 1.933 85 A HA -0.121 4.180 4.320 -0.033 0.000 0.218 85 A C 2.574 180.135 177.584 -0.038 0.000 1.175 85 A CA 1.713 53.717 52.037 -0.055 0.000 0.628 85 A CB -0.758 18.222 19.000 -0.033 0.000 0.814 85 A HN 0.424 nan 8.150 nan 0.000 0.444 86 A N -0.218 122.579 122.820 -0.039 0.000 1.908 86 A HA -0.174 4.127 4.320 -0.033 0.000 0.218 86 A C 2.248 179.844 177.584 0.020 0.000 1.181 86 A CA 1.944 54.003 52.037 0.037 0.000 0.627 86 A CB -0.583 18.518 19.000 0.170 0.000 0.818 86 A HN 0.559 nan 8.150 nan 0.000 0.445 87 M N -0.690 118.831 119.600 -0.131 0.000 2.175 87 M HA -0.040 4.420 4.480 -0.033 0.000 0.264 87 M C 2.282 178.586 176.300 0.006 0.000 1.063 87 M CA 1.242 56.455 55.300 -0.144 0.000 1.119 87 M CB -0.552 31.789 32.600 -0.432 0.000 1.377 87 M HN 0.476 nan 8.290 nan 0.000 0.415 88 G N 0.319 109.113 108.800 -0.011 0.000 2.418 88 G HA2 -0.115 3.826 3.960 -0.033 0.000 0.217 88 G HA3 -0.115 3.826 3.960 -0.033 0.000 0.217 88 G C 1.666 176.592 174.900 0.043 0.000 1.158 88 G CA 0.936 46.062 45.100 0.043 0.000 0.771 88 G HN 0.527 nan 8.290 nan 0.000 0.545 89 A N 0.948 123.782 122.820 0.023 0.000 1.969 89 A HA 0.351 4.652 4.320 -0.033 0.000 0.218 89 A C 2.709 180.298 177.584 0.008 0.000 1.169 89 A CA 2.042 54.082 52.037 0.005 0.000 0.635 89 A CB -0.520 18.486 19.000 0.010 0.000 0.810 89 A HN 0.716 nan 8.150 nan 0.000 0.445 90 A N -0.660 122.194 122.820 0.057 0.000 2.016 90 A HA -0.000 4.300 4.320 -0.033 0.000 0.217 90 A C 1.851 179.472 177.584 0.061 0.000 1.162 90 A CA 1.400 53.484 52.037 0.078 0.000 0.662 90 A CB -0.212 18.898 19.000 0.182 0.000 0.812 90 A HN 0.599 nan 8.150 nan 0.000 0.450 91 E N -0.224 120.025 120.200 0.081 0.000 2.251 91 E HA -0.051 4.279 4.350 -0.033 0.000 0.194 91 E C 2.179 178.790 176.600 0.019 0.000 0.964 91 E CA 0.733 57.194 56.400 0.103 0.000 0.868 91 E CB 0.136 29.950 29.700 0.190 0.000 0.828 91 E HN 0.718 nan 8.360 nan 0.000 0.481 92 S N 1.212 116.858 115.700 -0.089 0.000 2.402 92 S HA -0.033 4.417 4.470 -0.033 0.000 0.229 92 S C -1.020 173.031 174.600 -0.914 0.000 1.021 92 S CA 0.424 58.295 58.200 -0.547 0.000 0.974 92 S CB -1.309 61.685 63.200 -0.344 0.000 0.800 92 S HN 0.050 nan 8.310 nan 0.000 0.484 93 P HA -0.073 nan 4.420 nan 0.000 0.216 93 P C 1.807 178.939 177.300 -0.280 0.000 1.153 93 P CA 1.879 64.773 63.100 -0.342 0.000 0.858 93 P CB -0.337 31.248 31.700 -0.193 0.000 0.789 94 A N 0.155 122.849 122.820 -0.209 0.000 1.892 94 A HA -0.193 4.108 4.320 -0.033 0.000 0.218 94 A C 2.219 179.852 177.584 0.080 0.000 1.188 94 A CA 2.054 54.067 52.037 -0.041 0.000 0.631 94 A CB -1.948 17.061 19.000 0.015 0.000 0.822 94 A HN 0.435 nan 8.150 nan 0.000 0.447 95 W N -0.884 120.452 121.300 0.059 0.000 2.523 95 W HA 0.124 4.763 4.660 -0.033 0.000 0.278 95 W C 1.893 178.414 176.519 0.002 0.000 1.236 95 W CA 0.522 57.888 57.345 0.034 0.000 1.306 95 W CB -0.572 28.901 29.460 0.022 0.000 1.101 95 W HN 0.306 nan 8.180 nan 0.000 0.577 96 R N 1.111 121.286 120.500 -0.542 0.000 2.075 96 R HA -0.130 4.191 4.340 -0.033 0.000 0.232 96 R C 1.049 177.261 176.300 -0.147 0.000 1.126 96 R CA 2.025 57.868 56.100 -0.428 0.000 0.963 96 R CB -0.296 29.545 30.300 -0.765 0.000 0.858 96 R HN -0.089 nan 8.270 nan 0.000 0.435 97 D N -1.179 119.147 120.400 -0.124 0.000 2.328 97 D HA 0.127 4.747 4.640 -0.033 0.000 0.226 97 D C 0.583 176.760 176.300 -0.205 0.000 1.066 97 D CA 0.885 54.830 54.000 -0.093 0.000 0.861 97 D CB 0.791 41.605 40.800 0.025 0.000 0.912 97 D HN 0.500 nan 8.370 nan 0.000 0.521 98 G N 0.514 109.240 108.800 -0.124 0.000 2.149 98 G HA2 -0.344 3.597 3.960 -0.033 0.000 0.235 98 G HA3 -0.344 3.597 3.960 -0.033 0.000 0.235 98 G C 0.553 175.396 174.900 -0.095 0.000 1.018 98 G CA -0.092 44.943 45.100 -0.108 0.000 0.728 98 G HN 0.400 nan 8.290 nan 0.000 0.508 99 Y N 0.105 120.359 120.300 -0.077 0.000 2.500 99 Y HA 0.527 5.058 4.550 -0.033 0.000 0.270 99 Y C 1.947 177.969 175.900 0.203 0.000 1.134 99 Y CA 0.756 58.721 58.100 -0.226 0.000 1.293 99 Y CB 0.655 38.893 38.460 -0.371 0.000 1.063 99 Y HN 0.591 nan 8.280 nan 0.000 0.534 100 A N 0.141 123.203 122.820 0.403 0.000 2.276 100 A HA 0.452 4.752 4.320 -0.033 0.000 0.316 100 A C 0.062 177.912 177.584 0.443 0.000 1.229 100 A CA -0.561 51.706 52.037 0.383 0.000 0.851 100 A CB 0.479 19.656 19.000 0.294 0.000 1.165 100 A HN 0.081 nan 8.150 nan 0.000 0.513 101 S N 2.859 118.785 115.700 0.376 0.000 2.533 101 S HA 0.452 4.903 4.470 -0.033 0.000 0.282 101 S C 1.299 176.038 174.600 0.231 0.000 1.304 101 S CA 0.777 59.163 58.200 0.310 0.000 1.063 101 S CB -0.469 62.912 63.200 0.301 0.000 0.881 101 S HN 2.504 nan 8.310 nan 0.000 0.493 102 G N 4.594 113.479 108.800 0.143 0.000 2.627 102 G HA2 -0.033 3.908 3.960 -0.033 0.000 0.312 102 G HA3 -0.033 3.908 3.960 -0.033 0.000 0.312 102 G C 0.875 175.610 174.900 -0.275 0.000 1.299 102 G CA 1.369 46.340 45.100 -0.214 0.000 0.989 102 G HN 2.327 nan 8.290 nan 0.000 0.547 103 A N -4.165 118.554 122.820 -0.170 0.000 1.467 103 A HA -0.112 4.188 4.320 -0.033 0.000 0.224 103 A C 1.218 178.733 177.584 -0.114 0.000 0.419 103 A CA 2.892 54.910 52.037 -0.031 0.000 1.100 103 A CB -1.671 17.360 19.000 0.051 0.000 1.463 103 A HN 2.305 nan 8.150 nan 0.000 0.719 104 V N -0.620 119.156 119.914 -0.229 0.000 2.443 104 V HA 0.563 4.664 4.120 -0.033 0.000 0.293 104 V C 0.362 176.332 176.094 -0.206 0.000 1.021 104 V CA 0.010 62.192 62.300 -0.197 0.000 0.848 104 V CB 1.357 33.000 31.823 -0.299 0.000 0.998 104 V HN 0.498 nan 8.190 nan 0.000 0.424 105 Y N 1.864 122.156 120.300 -0.015 0.000 2.476 105 Y HA 0.091 4.620 4.550 -0.034 0.000 0.283 105 Y C 2.064 178.056 175.900 0.153 0.000 1.109 105 Y CA 1.065 59.187 58.100 0.036 0.000 1.246 105 Y CB 0.187 38.588 38.460 -0.099 0.000 1.068 105 Y HN 0.744 nan 8.280 nan 0.000 0.552 106 H N -1.444 117.725 119.070 0.166 0.000 2.334 106 H HA 0.247 4.784 4.556 -0.032 0.000 0.307 106 H C 2.010 177.327 175.328 -0.019 0.000 1.092 106 H CA 1.488 57.483 56.048 -0.088 0.000 1.567 106 H CB 0.496 30.123 29.762 -0.224 0.000 1.505 106 H HN 0.213 nan 8.280 nan 0.000 0.637 107 G N 1.298 110.278 108.800 0.300 0.000 2.205 107 G HA2 -0.279 3.661 3.960 -0.033 0.000 0.261 107 G HA3 -0.279 3.661 3.960 -0.033 0.000 0.261 107 G C 0.116 175.255 174.900 0.398 0.000 0.980 107 G CA 0.773 46.065 45.100 0.320 0.000 0.632 107 G HN 0.623 nan 8.290 nan 0.000 0.533 108 D N 0.643 121.292 120.400 0.415 0.000 2.390 108 D HA 0.427 5.048 4.640 -0.033 0.000 0.249 108 D C 1.815 178.272 176.300 0.262 0.000 1.144 108 D CA 0.465 54.655 54.000 0.316 0.000 0.880 108 D CB 0.457 41.462 40.800 0.343 0.000 1.182 108 D HN 0.548 nan 8.370 nan 0.000 0.451 109 E N 2.256 122.574 120.200 0.197 0.000 2.160 109 E HA -0.318 4.012 4.350 -0.033 0.000 0.195 109 E C 0.929 177.541 176.600 0.020 0.000 0.991 109 E CA 1.313 57.770 56.400 0.095 0.000 0.810 109 E CB -0.247 29.457 29.700 0.007 0.000 0.742 109 E HN 0.645 nan 8.360 nan 0.000 0.466 110 H N -0.799 118.328 119.070 0.095 0.000 2.403 110 H HA -0.029 4.507 4.556 -0.033 0.000 0.298 110 H C 1.950 177.337 175.328 0.098 0.000 1.059 110 H CA 1.605 57.697 56.048 0.075 0.000 1.363 110 H CB -0.128 29.658 29.762 0.040 0.000 1.410 110 H HN 0.341 nan 8.280 nan 0.000 0.528 111 H N 0.292 119.417 119.070 0.091 0.000 2.321 111 H HA -0.067 4.470 4.556 -0.032 0.000 0.300 111 H C 2.001 177.365 175.328 0.060 0.000 1.087 111 H CA 1.795 57.831 56.048 -0.020 0.000 1.319 111 H CB -0.269 29.217 29.762 -0.460 0.000 1.379 111 H HN 0.265 nan 8.280 nan 0.000 0.501 112 I N 0.196 120.772 120.570 0.009 0.000 2.179 112 I HA -0.251 3.900 4.170 -0.033 0.000 0.242 112 I C 2.744 178.831 176.117 -0.051 0.000 1.088 112 I CA 1.020 62.287 61.300 -0.055 0.000 1.357 112 I CB -0.577 37.447 38.000 0.040 0.000 1.051 112 I HN 0.438 nan 8.210 nan 0.000 0.409 113 A N 0.955 123.777 122.820 0.004 0.000 1.917 113 A HA -0.294 4.007 4.320 -0.033 0.000 0.219 113 A C 2.249 179.858 177.584 0.041 0.000 1.182 113 A CA 1.832 53.873 52.037 0.008 0.000 0.633 113 A CB -1.074 17.921 19.000 -0.009 0.000 0.819 113 A HN 0.493 nan 8.150 nan 0.000 0.448 114 F N 0.726 120.625 119.950 -0.085 0.000 2.069 114 F HA -0.160 4.347 4.527 -0.033 0.000 0.298 114 F C 1.857 177.590 175.800 -0.113 0.000 1.113 114 F CA 1.884 59.831 58.000 -0.088 0.000 1.214 114 F CB -0.446 38.493 39.000 -0.102 0.000 0.978 114 F HN 0.140 nan 8.300 nan 0.000 0.474 115 L N 0.174 121.128 121.223 -0.449 0.000 2.201 115 L HA -0.196 4.125 4.340 -0.033 0.000 0.212 115 L C 2.085 178.805 176.870 -0.250 0.000 1.105 115 L CA 0.961 55.500 54.840 -0.502 0.000 0.775 115 L CB -0.898 40.922 42.059 -0.398 0.000 0.913 115 L HN 0.186 nan 8.230 nan 0.000 0.440 116 N N 0.085 118.694 118.700 -0.151 0.000 2.223 116 N HA -0.198 4.523 4.740 -0.033 0.000 0.185 116 N C 1.823 177.327 175.510 -0.010 0.000 1.016 116 N CA 1.016 54.029 53.050 -0.060 0.000 0.863 116 N CB -0.057 38.401 38.487 -0.049 0.000 0.983 116 N HN 0.283 nan 8.380 nan 0.000 0.429 117 E N 0.665 120.829 120.200 -0.060 0.000 2.072 117 E HA 0.000 4.331 4.350 -0.033 0.000 0.190 117 E C 1.838 178.398 176.600 -0.066 0.000 0.982 117 E CA 0.415 56.795 56.400 -0.033 0.000 0.803 117 E CB -0.220 29.475 29.700 -0.008 0.000 0.755 117 E HN 0.003 nan 8.360 nan 0.000 0.453 118 V N 0.719 120.523 119.914 -0.183 0.000 2.282 118 V HA -0.299 3.801 4.120 -0.033 0.000 0.249 118 V C 2.167 178.210 176.094 -0.084 0.000 1.057 118 V CA 2.244 64.435 62.300 -0.181 0.000 1.032 118 V CB -0.830 30.792 31.823 -0.335 0.000 0.645 118 V HN 0.406 nan 8.190 nan 0.000 0.447 119 Y N 1.293 121.509 120.300 -0.140 0.000 2.097 119 Y HA -0.281 4.249 4.550 -0.033 0.000 0.282 119 Y C 2.423 178.284 175.900 -0.066 0.000 1.152 119 Y CA 1.916 59.959 58.100 -0.094 0.000 1.136 119 Y CB -0.663 37.741 38.460 -0.092 0.000 0.975 119 Y HN 0.150 nan 8.280 nan 0.000 0.498 120 A N 0.403 123.261 122.820 0.064 0.000 1.917 120 A HA -0.227 4.073 4.320 -0.033 0.000 0.219 120 A C 2.280 179.811 177.584 -0.089 0.000 1.182 120 A CA 2.158 54.197 52.037 0.003 0.000 0.633 120 A CB -1.276 17.759 19.000 0.059 0.000 0.819 120 A HN 0.591 nan 8.150 nan 0.000 0.448 121 L N -1.349 119.834 121.223 -0.066 0.000 2.201 121 L HA -0.129 4.192 4.340 -0.033 0.000 0.212 121 L C 2.215 179.047 176.870 -0.063 0.000 1.105 121 L CA 0.983 55.801 54.840 -0.036 0.000 0.775 121 L CB -0.232 41.828 42.059 0.003 0.000 0.913 121 L HN 0.413 nan 8.230 nan 0.000 0.440 122 Q N -0.893 118.814 119.800 -0.155 0.000 2.219 122 Q HA 0.061 4.381 4.340 -0.033 0.000 0.209 122 Q C 2.065 177.836 176.000 -0.382 0.000 0.854 122 Q CA 0.517 56.208 55.803 -0.188 0.000 0.960 122 Q CB 0.801 29.466 28.738 -0.122 0.000 1.116 122 Q HN 0.524 nan 8.270 nan 0.000 0.500 123 S N 0.340 115.751 115.700 -0.481 0.000 2.400 123 S HA -0.170 4.280 4.470 -0.033 0.000 0.232 123 S C 1.543 175.887 174.600 -0.427 0.000 1.025 123 S CA 0.963 58.741 58.200 -0.703 0.000 0.993 123 S CB 0.036 62.907 63.200 -0.549 0.000 0.808 123 S HN 0.216 nan 8.310 nan 0.000 0.478 124 Q N 1.399 121.015 119.800 -0.307 0.000 2.444 124 Q HA 0.287 4.608 4.340 -0.033 0.000 0.206 124 Q C 0.747 176.280 176.000 -0.778 0.000 0.948 124 Q CA 0.171 55.805 55.803 -0.281 0.000 0.946 124 Q CB -0.332 28.415 28.738 0.014 0.000 1.027 124 Q HN 0.612 nan 8.270 nan 0.000 0.513 125 S N 2.336 117.459 115.700 -0.962 0.000 2.533 125 S HA 0.101 4.551 4.470 -0.033 0.000 0.282 125 S C -0.075 173.894 174.600 -1.052 0.000 1.304 125 S CA -0.358 56.920 58.200 -1.537 0.000 1.063 125 S CB 0.184 62.909 63.200 -0.792 0.000 0.881 125 S HN 0.175 nan 8.310 nan 0.000 0.493 126 N N 5.174 123.177 118.700 -1.162 0.000 2.576 126 N HA 0.427 5.147 4.740 -0.033 0.000 0.269 126 N C -2.449 173.041 175.510 -0.034 0.000 1.058 126 N CA -2.147 50.688 53.050 -0.358 0.000 0.860 126 N CB 1.827 40.251 38.487 -0.105 0.000 1.249 126 N HN 0.240 nan 8.380 nan 0.000 0.525 127 P HA -0.060 nan 4.420 nan 0.000 0.231 127 P C 1.570 178.849 177.300 -0.035 0.000 1.158 127 P CA 0.405 63.506 63.100 0.002 0.000 0.763 127 P CB 0.459 32.143 31.700 -0.026 0.000 0.805 128 L N -0.808 120.352 121.223 -0.105 0.000 2.191 128 L HA -0.129 4.191 4.340 -0.033 0.000 0.212 128 L C 0.478 177.099 176.870 -0.414 0.000 1.103 128 L CA 1.466 56.109 54.840 -0.327 0.000 0.769 128 L CB -0.350 41.461 42.059 -0.413 0.000 0.908 128 L HN 0.202 nan 8.230 nan 0.000 0.438 129 H N -0.641 118.492 119.070 0.106 0.000 2.439 129 H HA 0.214 4.751 4.556 -0.032 0.000 0.239 129 H C -1.817 173.598 175.328 0.145 0.000 1.432 129 H CA -1.817 54.309 56.048 0.129 0.000 1.373 129 H CB 0.807 30.701 29.762 0.220 0.000 1.463 129 H HN 0.160 nan 8.280 nan 0.000 0.530 130 P HA -0.160 nan 4.420 nan 0.000 0.220 130 P C 1.497 178.826 177.300 0.048 0.000 1.148 130 P CA 1.051 64.206 63.100 0.092 0.000 0.803 130 P CB 0.363 32.097 31.700 0.056 0.000 0.782 131 D N -0.265 120.154 120.400 0.032 0.000 2.219 131 D HA -0.125 4.496 4.640 -0.033 0.000 0.205 131 D C 1.768 177.983 176.300 -0.142 0.000 0.970 131 D CA 1.022 54.998 54.000 -0.039 0.000 0.851 131 D CB -0.840 39.945 40.800 -0.025 0.000 0.943 131 D HN 0.234 nan 8.370 nan 0.000 0.488 132 L N -1.549 119.541 121.223 -0.222 0.000 2.249 132 L HA 0.096 4.417 4.340 -0.033 0.000 0.207 132 L C 0.851 177.268 176.870 -0.754 0.000 1.090 132 L CA 0.242 54.700 54.840 -0.638 0.000 0.802 132 L CB 0.093 41.457 42.059 -1.158 0.000 0.947 132 L HN 0.041 nan 8.230 nan 0.000 0.453 133 W N 0.162 121.428 121.300 -0.055 0.000 1.950 133 W HA 0.308 4.949 4.660 -0.032 0.000 0.289 133 W C -2.118 174.309 176.519 -0.154 0.000 0.883 133 W CA -1.499 55.785 57.345 -0.103 0.000 2.031 133 W CB 0.096 29.503 29.460 -0.088 0.000 2.266 133 W HN -0.047 nan 8.180 nan 0.000 0.400 134 P HA -0.205 nan 4.420 nan 0.000 0.222 134 P C 1.964 179.123 177.300 -0.235 0.000 1.147 134 P CA 1.996 65.034 63.100 -0.103 0.000 0.790 134 P CB 0.160 31.797 31.700 -0.104 0.000 0.780 135 S N -1.090 114.431 115.700 -0.298 0.000 2.353 135 S HA -0.194 4.256 4.470 -0.033 0.000 0.222 135 S C 1.899 175.774 174.600 -1.208 0.000 1.035 135 S CA 2.197 59.972 58.200 -0.709 0.000 1.025 135 S CB -2.114 60.778 63.200 -0.513 0.000 0.902 135 S HN 0.125 nan 8.310 nan 0.000 0.440 136 T N 2.584 116.753 114.554 -0.642 0.000 2.821 136 T HA 0.154 4.485 4.350 -0.033 0.000 0.267 136 T C 2.182 176.724 174.700 -0.264 0.000 1.046 136 T CA 1.224 63.076 62.100 -0.414 0.000 1.139 136 T CB -0.745 68.052 68.868 -0.117 0.000 0.871 136 T HN 0.633 nan 8.240 nan 0.000 0.454 137 A N 1.740 124.437 122.820 -0.204 0.000 1.969 137 A HA -0.060 4.241 4.320 -0.033 0.000 0.218 137 A C 2.242 179.749 177.584 -0.129 0.000 1.169 137 A CA 1.660 53.633 52.037 -0.107 0.000 0.635 137 A CB -0.484 18.479 19.000 -0.062 0.000 0.810 137 A HN 0.487 nan 8.150 nan 0.000 0.445 138 K N -0.735 119.504 120.400 -0.268 0.000 2.057 138 K HA -0.109 4.191 4.320 -0.033 0.000 0.206 138 K C 1.726 178.244 176.600 -0.137 0.000 1.050 138 K CA 1.479 57.635 56.287 -0.219 0.000 0.935 138 K CB -0.377 31.931 32.500 -0.320 0.000 0.715 138 K HN 0.530 nan 8.250 nan 0.000 0.439 139 F N 1.478 121.222 119.950 -0.343 0.000 2.134 139 F HA -0.163 4.345 4.527 -0.032 0.000 0.299 139 F C 2.306 178.081 175.800 -0.042 0.000 1.097 139 F CA 0.931 58.651 58.000 -0.467 0.000 1.264 139 F CB -0.081 38.634 39.000 -0.475 0.000 1.001 139 F HN 0.166 nan 8.300 nan 0.000 0.479 140 E N 0.690 120.986 120.200 0.160 0.000 2.072 140 E HA -0.174 4.156 4.350 -0.033 0.000 0.191 140 E C 2.405 179.100 176.600 0.158 0.000 0.985 140 E CA 0.873 57.367 56.400 0.157 0.000 0.801 140 E CB -0.299 29.460 29.700 0.099 0.000 0.750 140 E HN 0.371 nan 8.360 nan 0.000 0.452 141 A N 1.649 124.542 122.820 0.120 0.000 1.883 141 A HA -0.278 4.023 4.320 -0.033 0.000 0.217 141 A C 1.954 179.644 177.584 0.177 0.000 1.186 141 A CA 1.779 53.890 52.037 0.122 0.000 0.624 141 A CB -0.462 18.587 19.000 0.082 0.000 0.822 141 A HN 0.177 nan 8.150 nan 0.000 0.444 142 E N -0.624 119.726 120.200 0.250 0.000 2.107 142 E HA -0.065 4.265 4.350 -0.033 0.000 0.191 142 E C 1.978 178.786 176.600 0.346 0.000 0.982 142 E CA 0.961 57.563 56.400 0.336 0.000 0.809 142 E CB -0.210 29.805 29.700 0.526 0.000 0.756 142 E HN 0.373 nan 8.360 nan 0.000 0.459 143 V N 0.955 121.102 119.914 0.387 0.000 2.287 143 V HA -0.261 3.839 4.120 -0.033 0.000 0.248 143 V C 2.308 178.549 176.094 0.245 0.000 1.053 143 V CA 1.409 63.904 62.300 0.326 0.000 1.027 143 V CB -0.405 31.604 31.823 0.311 0.000 0.646 143 V HN 0.147 nan 8.190 nan 0.000 0.447 144 V N 0.147 120.183 119.914 0.204 0.000 2.295 144 V HA -0.278 3.823 4.120 -0.033 0.000 0.246 144 V C 2.689 178.869 176.094 0.144 0.000 1.049 144 V CA 2.163 64.558 62.300 0.159 0.000 1.024 144 V CB -1.116 30.789 31.823 0.137 0.000 0.648 144 V HN 0.573 nan 8.190 nan 0.000 0.447 145 A N -0.603 122.307 122.820 0.150 0.000 1.877 145 A HA -0.228 4.073 4.320 -0.033 0.000 0.216 145 A C 2.244 179.917 177.584 0.148 0.000 1.186 145 A CA 2.233 54.347 52.037 0.129 0.000 0.620 145 A CB -0.472 18.601 19.000 0.122 0.000 0.822 145 A HN 0.495 nan 8.150 nan 0.000 0.443 146 M N -0.761 118.945 119.600 0.177 0.000 2.117 146 M HA -0.126 4.335 4.480 -0.033 0.000 0.262 146 M C 2.233 178.637 176.300 0.173 0.000 1.065 146 M CA 1.984 57.401 55.300 0.195 0.000 1.114 146 M CB -0.886 31.845 32.600 0.218 0.000 1.361 146 M HN 0.441 nan 8.290 nan 0.000 0.408 147 T N 0.976 115.619 114.554 0.149 0.000 2.746 147 T HA -0.085 4.245 4.350 -0.033 0.000 0.267 147 T C 1.962 176.667 174.700 0.009 0.000 1.039 147 T CA 1.530 63.655 62.100 0.043 0.000 1.142 147 T CB -0.384 68.545 68.868 0.102 0.000 0.866 147 T HN 0.492 nan 8.240 nan 0.000 0.444 148 A N 1.498 124.361 122.820 0.071 0.000 1.902 148 A HA -0.212 4.089 4.320 -0.033 0.000 0.217 148 A C 2.183 179.794 177.584 0.046 0.000 1.181 148 A CA 1.839 53.915 52.037 0.064 0.000 0.623 148 A CB -0.989 18.036 19.000 0.041 0.000 0.818 148 A HN 0.709 nan 8.150 nan 0.000 0.443 149 H N -0.834 118.229 119.070 -0.011 0.000 2.357 149 H HA -0.073 4.464 4.556 -0.032 0.000 0.301 149 H C 1.978 177.266 175.328 -0.067 0.000 1.082 149 H CA 1.766 57.800 56.048 -0.023 0.000 1.342 149 H CB -0.233 29.534 29.762 0.008 0.000 1.389 149 H HN 0.502 nan 8.280 nan 0.000 0.511 150 M N 0.628 120.128 119.600 -0.167 0.000 2.279 150 M HA -0.096 4.365 4.480 -0.033 0.000 0.264 150 M C 0.728 176.783 176.300 -0.408 0.000 1.062 150 M CA 1.325 56.429 55.300 -0.326 0.000 1.099 150 M CB 0.117 32.557 32.600 -0.266 0.000 1.394 150 M HN 0.214 nan 8.290 nan 0.000 0.426 151 L N 0.018 121.068 121.223 -0.288 0.000 2.984 151 L HA 0.332 4.652 4.340 -0.033 0.000 0.246 151 L C 0.889 177.634 176.870 -0.209 0.000 1.268 151 L CA 0.118 54.777 54.840 -0.302 0.000 1.054 151 L CB 0.013 41.936 42.059 -0.228 0.000 1.393 151 L HN 0.596 nan 8.230 nan 0.000 0.532 152 G N -0.340 108.323 108.800 -0.227 0.000 2.136 152 G HA2 -0.282 3.659 3.960 -0.033 0.000 0.242 152 G HA3 -0.282 3.659 3.960 -0.033 0.000 0.242 152 G C 0.975 175.858 174.900 -0.028 0.000 0.989 152 G CA 0.193 45.203 45.100 -0.151 0.000 0.682 152 G HN 0.513 nan 8.290 nan 0.000 0.522 153 G N 0.432 109.217 108.800 -0.025 0.000 2.469 153 G HA2 -0.173 3.768 3.960 -0.033 0.000 0.219 153 G HA3 -0.173 3.768 3.960 -0.033 0.000 0.219 153 G C 1.238 176.097 174.900 -0.069 0.000 1.150 153 G CA 1.683 46.735 45.100 -0.079 0.000 0.763 153 G HN 0.477 nan 8.290 nan 0.000 0.561 154 D N 0.861 121.250 120.400 -0.018 0.000 2.182 154 D HA -0.025 4.595 4.640 -0.033 0.000 0.201 154 D C 2.711 178.998 176.300 -0.021 0.000 0.986 154 D CA 1.082 55.087 54.000 0.008 0.000 0.847 154 D CB -0.373 40.464 40.800 0.062 0.000 0.942 154 D HN 0.341 nan 8.370 nan 0.000 0.467 155 A N 0.533 123.332 122.820 -0.034 0.000 2.067 155 A HA 0.052 4.352 4.320 -0.033 0.000 0.219 155 A C 2.167 179.734 177.584 -0.027 0.000 1.158 155 A CA 1.582 53.602 52.037 -0.029 0.000 0.661 155 A CB -0.332 18.649 19.000 -0.032 0.000 0.801 155 A HN 0.218 nan 8.150 nan 0.000 0.452 156 A N -1.854 120.936 122.820 -0.050 0.000 2.208 156 A HA 0.413 4.714 4.320 -0.033 0.000 0.209 156 A C 1.701 179.246 177.584 -0.064 0.000 1.161 156 A CA 1.197 53.192 52.037 -0.070 0.000 0.782 156 A CB -0.700 18.203 19.000 -0.163 0.000 0.816 156 A HN 1.820 nan 8.150 nan 0.000 0.477 157 G N -2.584 106.185 108.800 -0.051 0.000 2.134 157 G HA2 0.234 4.174 3.960 -0.033 0.000 0.209 157 G HA3 0.234 4.174 3.960 -0.033 0.000 0.209 157 G C 1.290 176.166 174.900 -0.040 0.000 0.993 157 G CA 0.533 45.611 45.100 -0.036 0.000 0.669 157 G HN 2.051 nan 8.290 nan 0.000 0.519 158 G N -1.374 107.394 108.800 -0.054 0.000 2.132 158 G HA2 0.031 3.971 3.960 -0.033 0.000 0.234 158 G HA3 0.031 3.971 3.960 -0.033 0.000 0.234 158 G C 1.166 176.027 174.900 -0.065 0.000 0.989 158 G CA 1.637 46.709 45.100 -0.047 0.000 0.676 158 G HN 2.232 nan 8.290 nan 0.000 0.522 159 T N -2.438 112.056 114.554 -0.100 0.000 3.040 159 T HA 0.493 4.823 4.350 -0.033 0.000 0.250 159 T C 1.051 175.655 174.700 -0.160 0.000 1.058 159 T CA 0.499 62.533 62.100 -0.110 0.000 0.988 159 T CB 0.713 69.519 68.868 -0.103 0.000 0.993 159 T HN 0.650 nan 8.240 nan 0.000 0.519 160 V N 3.175 122.951 119.914 -0.230 0.000 2.655 160 V HA 0.384 4.485 4.120 -0.033 0.000 0.300 160 V C 0.993 176.992 176.094 -0.159 0.000 1.044 160 V CA -0.729 61.370 62.300 -0.334 0.000 1.095 160 V CB -0.536 30.962 31.823 -0.540 0.000 0.952 160 V HN 0.888 nan 8.190 nan 0.000 0.485 161 C N 2.379 121.620 119.300 -0.099 0.000 3.340 161 C HA 1.096 5.537 4.460 -0.033 0.000 0.333 161 C C 0.189 175.233 174.990 0.091 0.000 1.464 161 C CA -0.080 58.944 59.018 0.010 0.000 1.337 161 C CB 1.158 28.907 27.740 0.015 0.000 1.740 161 C HN 1.384 nan 8.230 nan 0.000 0.450 162 G N -0.211 108.676 108.800 0.145 0.000 2.323 162 G HA2 0.723 4.664 3.960 -0.033 0.000 0.291 162 G HA3 0.723 4.664 3.960 -0.033 0.000 0.291 162 G C -0.938 174.072 174.900 0.184 0.000 1.278 162 G CA 0.538 45.755 45.100 0.196 0.000 0.860 162 G HN 2.177 nan 8.290 nan 0.000 0.504 163 T N -3.026 111.626 114.554 0.163 0.000 2.843 163 T HA 0.699 5.029 4.350 -0.033 0.000 0.302 163 T C -0.868 173.897 174.700 0.108 0.000 1.232 163 T CA -0.592 61.595 62.100 0.145 0.000 1.009 163 T CB 1.656 70.623 68.868 0.164 0.000 1.254 163 T HN 1.105 nan 8.240 nan 0.000 0.504 164 V N 2.613 122.586 119.914 0.099 0.000 2.546 164 V HA 0.660 4.760 4.120 -0.033 0.000 0.284 164 V C 1.069 177.199 176.094 0.059 0.000 1.050 164 V CA -0.007 62.342 62.300 0.083 0.000 0.981 164 V CB 1.146 33.026 31.823 0.095 0.000 0.990 164 V HN 1.319 nan 8.190 nan 0.000 0.474 165 T N 0.149 114.726 114.554 0.038 0.000 2.762 165 T HA 0.334 4.664 4.350 -0.033 0.000 0.272 165 T C 0.979 175.697 174.700 0.030 0.000 0.982 165 T CA 0.130 62.249 62.100 0.032 0.000 1.013 165 T CB 1.571 70.450 68.868 0.017 0.000 1.309 165 T HN 0.639 nan 8.240 nan 0.000 0.572 166 S N -1.241 114.493 115.700 0.055 0.000 2.558 166 S HA 0.541 4.991 4.470 -0.033 0.000 0.217 166 S C 1.014 175.646 174.600 0.054 0.000 0.975 166 S CA 0.192 58.435 58.200 0.071 0.000 0.912 166 S CB -0.680 62.584 63.200 0.108 0.000 0.776 166 S HN 1.660 nan 8.310 nan 0.000 0.526 167 G N -0.904 107.887 108.800 -0.015 0.000 2.316 167 G HA2 0.432 4.372 3.960 -0.033 0.000 0.296 167 G HA3 0.432 4.372 3.960 -0.033 0.000 0.296 167 G C 0.407 175.262 174.900 -0.075 0.000 1.399 167 G CA -0.220 44.833 45.100 -0.078 0.000 0.833 167 G HN 0.328 nan 8.290 nan 0.000 0.565 168 G N -0.713 108.036 108.800 -0.085 0.000 2.440 168 G HA2 -0.027 3.914 3.960 -0.033 0.000 0.218 168 G HA3 -0.027 3.914 3.960 -0.033 0.000 0.218 168 G C 1.772 176.621 174.900 -0.084 0.000 1.154 168 G CA 2.549 47.602 45.100 -0.079 0.000 0.767 168 G HN 0.926 nan 8.290 nan 0.000 0.552 169 T N 0.259 114.775 114.554 -0.064 0.000 2.665 169 T HA -0.140 4.190 4.350 -0.033 0.000 0.268 169 T C 2.111 176.841 174.700 0.050 0.000 1.035 169 T CA 1.611 63.687 62.100 -0.040 0.000 1.151 169 T CB -0.195 68.688 68.868 0.024 0.000 0.862 169 T HN 0.522 nan 8.240 nan 0.000 0.438 170 E N 0.416 120.684 120.200 0.113 0.000 2.106 170 E HA -0.114 4.216 4.350 -0.033 0.000 0.192 170 E C 2.376 179.042 176.600 0.111 0.000 0.984 170 E CA 1.045 57.580 56.400 0.225 0.000 0.806 170 E CB -0.034 29.807 29.700 0.234 0.000 0.750 170 E HN 0.365 nan 8.360 nan 0.000 0.458 171 S N 0.882 116.595 115.700 0.022 0.000 2.359 171 S HA -0.165 4.285 4.470 -0.033 0.000 0.224 171 S C 1.976 176.535 174.600 -0.070 0.000 1.035 171 S CA 1.037 59.224 58.200 -0.021 0.000 1.018 171 S CB -0.238 62.954 63.200 -0.013 0.000 0.876 171 S HN 0.278 nan 8.310 nan 0.000 0.448 172 L N 1.078 122.234 121.223 -0.112 0.000 2.056 172 L HA -0.085 4.235 4.340 -0.033 0.000 0.207 172 L C 2.277 179.075 176.870 -0.120 0.000 1.078 172 L CA 1.001 55.678 54.840 -0.271 0.000 0.749 172 L CB -0.684 41.096 42.059 -0.465 0.000 0.901 172 L HN 0.297 nan 8.230 nan 0.000 0.433 173 L N -0.519 120.762 121.223 0.097 0.000 2.017 173 L HA -0.245 4.075 4.340 -0.033 0.000 0.208 173 L C 2.576 179.667 176.870 0.369 0.000 1.073 173 L CA 1.302 56.401 54.840 0.432 0.000 0.745 173 L CB -0.658 41.844 42.059 0.738 0.000 0.894 173 L HN 0.282 nan 8.230 nan 0.000 0.432 174 L N -0.032 121.270 121.223 0.132 0.000 2.017 174 L HA -0.213 4.107 4.340 -0.033 0.000 0.208 174 L C 2.971 179.833 176.870 -0.014 0.000 1.073 174 L CA 1.307 56.091 54.840 -0.093 0.000 0.745 174 L CB -0.754 41.191 42.059 -0.190 0.000 0.894 174 L HN 0.251 nan 8.230 nan 0.000 0.432 175 A N -0.324 122.485 122.820 -0.019 0.000 1.883 175 A HA -0.246 4.055 4.320 -0.033 0.000 0.217 175 A C 2.326 179.969 177.584 0.098 0.000 1.186 175 A CA 1.825 53.855 52.037 -0.013 0.000 0.624 175 A CB -0.437 18.387 19.000 -0.294 0.000 0.822 175 A HN 0.297 nan 8.150 nan 0.000 0.444 176 M N -0.540 119.139 119.600 0.132 0.000 2.086 176 M HA -0.140 4.321 4.480 -0.033 0.000 0.261 176 M C 2.176 178.562 176.300 0.144 0.000 1.067 176 M CA 2.050 57.503 55.300 0.256 0.000 1.116 176 M CB -1.113 31.672 32.600 0.308 0.000 1.348 176 M HN 0.569 nan 8.290 nan 0.000 0.407 177 K N -0.270 120.060 120.400 -0.117 0.000 2.097 177 K HA -0.128 4.173 4.320 -0.033 0.000 0.206 177 K C 1.863 178.385 176.600 -0.131 0.000 1.049 177 K CA 1.698 57.759 56.287 -0.376 0.000 0.933 177 K CB 0.040 32.044 32.500 -0.827 0.000 0.717 177 K HN 0.228 nan 8.250 nan 0.000 0.442 178 T N 0.237 114.722 114.554 -0.114 0.000 2.684 178 T HA -0.160 4.171 4.350 -0.033 0.000 0.267 178 T C 1.524 176.142 174.700 -0.138 0.000 1.036 178 T CA 1.643 63.648 62.100 -0.159 0.000 1.148 178 T CB -0.405 68.291 68.868 -0.286 0.000 0.863 178 T HN 0.320 nan 8.240 nan 0.000 0.436 179 Y N 0.975 121.327 120.300 0.087 0.000 2.224 179 Y HA -0.065 4.466 4.550 -0.031 0.000 0.289 179 Y C 2.795 178.822 175.900 0.212 0.000 1.146 179 Y CA 1.001 59.215 58.100 0.190 0.000 1.182 179 Y CB -0.175 38.388 38.460 0.172 0.000 0.983 179 Y HN 0.020 nan 8.280 nan 0.000 0.524 180 R N 0.666 121.316 120.500 0.250 0.000 2.080 180 R HA -0.207 4.114 4.340 -0.033 0.000 0.236 180 R C 1.432 177.781 176.300 0.081 0.000 1.137 180 R CA 2.345 58.539 56.100 0.156 0.000 0.943 180 R CB -0.298 30.077 30.300 0.124 0.000 0.846 180 R HN 0.288 nan 8.270 nan 0.000 0.431 181 D N -0.755 119.672 120.400 0.045 0.000 2.123 181 D HA -0.173 4.448 4.640 -0.033 0.000 0.200 181 D C 1.406 177.603 176.300 -0.172 0.000 0.976 181 D CA 1.066 55.081 54.000 0.025 0.000 0.831 181 D CB -0.564 40.316 40.800 0.134 0.000 0.974 181 D HN 0.408 nan 8.370 nan 0.000 0.469 182 W N 2.187 123.108 121.300 -0.631 0.000 2.335 182 W HA -0.161 4.479 4.660 -0.033 0.000 0.311 182 W C 2.253 178.529 176.519 -0.405 0.000 1.213 182 W CA 2.420 59.156 57.345 -1.015 0.000 1.274 182 W CB -0.342 28.634 29.460 -0.807 0.000 1.148 182 W HN -0.050 nan 8.180 nan 0.000 0.498 183 A N 0.662 123.266 122.820 -0.360 0.000 1.969 183 A HA -0.137 4.164 4.320 -0.033 0.000 0.218 183 A C 2.124 179.493 177.584 -0.358 0.000 1.169 183 A CA 1.682 53.386 52.037 -0.556 0.000 0.635 183 A CB -0.891 18.019 19.000 -0.150 0.000 0.810 183 A HN 0.465 nan 8.150 nan 0.000 0.445 184 R N -0.433 119.949 120.500 -0.197 0.000 2.075 184 R HA -0.044 4.276 4.340 -0.033 0.000 0.232 184 R C 2.230 178.454 176.300 -0.126 0.000 1.126 184 R CA 1.354 57.386 56.100 -0.113 0.000 0.963 184 R CB -0.322 29.960 30.300 -0.029 0.000 0.858 184 R HN 0.423 nan 8.270 nan 0.000 0.435 185 A N -0.292 122.441 122.820 -0.144 0.000 1.929 185 A HA -0.097 4.204 4.320 -0.033 0.000 0.216 185 A C 2.041 179.547 177.584 -0.131 0.000 1.176 185 A CA 1.750 53.752 52.037 -0.057 0.000 0.628 185 A CB -0.383 18.696 19.000 0.132 0.000 0.816 185 A HN 0.597 nan 8.150 nan 0.000 0.444 186 T N -4.209 110.149 114.554 -0.326 0.000 2.990 186 T HA 0.242 4.573 4.350 -0.033 0.000 0.249 186 T C 1.213 175.721 174.700 -0.321 0.000 1.039 186 T CA 0.663 62.568 62.100 -0.325 0.000 1.036 186 T CB 0.057 68.651 68.868 -0.456 0.000 0.994 186 T HN 0.403 nan 8.240 nan 0.000 0.489 187 K N 0.548 120.724 120.400 -0.374 0.000 2.438 187 K HA 0.463 4.764 4.320 -0.033 0.000 0.206 187 K C 1.170 177.671 176.600 -0.165 0.000 1.081 187 K CA 0.100 56.229 56.287 -0.264 0.000 1.053 187 K CB 0.937 33.240 32.500 -0.329 0.000 0.908 187 K HN 0.304 nan 8.250 nan 0.000 0.556 188 G N 2.380 111.091 108.800 -0.149 0.000 2.225 188 G HA2 -0.278 3.662 3.960 -0.033 0.000 0.267 188 G HA3 -0.278 3.662 3.960 -0.033 0.000 0.267 188 G C 0.042 174.901 174.900 -0.069 0.000 1.024 188 G CA 0.089 45.137 45.100 -0.087 0.000 0.784 188 G HN 0.302 nan 8.290 nan 0.000 0.507 189 I N 1.338 121.855 120.570 -0.089 0.000 2.337 189 I HA 0.271 4.421 4.170 -0.033 0.000 0.291 189 I C 1.649 177.753 176.117 -0.022 0.000 1.046 189 I CA 0.535 61.805 61.300 -0.050 0.000 1.324 189 I CB 1.202 39.170 38.000 -0.053 0.000 1.409 189 I HN 0.259 nan 8.210 nan 0.000 0.494 190 T N 1.385 115.938 114.554 -0.002 0.000 3.044 190 T HA 0.333 4.664 4.350 -0.033 0.000 0.260 190 T C 0.594 175.312 174.700 0.031 0.000 1.019 190 T CA -0.035 62.075 62.100 0.016 0.000 0.921 190 T CB 0.467 69.344 68.868 0.015 0.000 1.053 190 T HN 0.565 nan 8.240 nan 0.000 0.533 191 A N 3.180 126.017 122.820 0.029 0.000 3.248 191 A HA 0.607 4.908 4.320 -0.033 0.000 0.315 191 A C -2.768 174.843 177.584 0.045 0.000 0.974 191 A CA -1.519 50.541 52.037 0.039 0.000 0.939 191 A CB 0.385 19.403 19.000 0.030 0.000 1.061 191 A HN 0.315 nan 8.150 nan 0.000 0.481 192 P HA 0.208 nan 4.420 nan 0.000 0.269 192 P C -0.489 176.856 177.300 0.077 0.000 1.209 192 P CA 0.566 63.710 63.100 0.073 0.000 0.776 192 P CB 1.002 32.765 31.700 0.104 0.000 0.876 193 E N 0.480 120.720 120.200 0.067 0.000 2.312 193 E HA 0.705 5.036 4.350 -0.033 0.000 0.267 193 E C -1.013 175.622 176.600 0.057 0.000 0.894 193 E CA -1.190 55.244 56.400 0.056 0.000 0.773 193 E CB 2.461 32.179 29.700 0.029 0.000 1.241 193 E HN 0.463 nan 8.360 nan 0.000 0.432 194 A N 1.381 124.232 122.820 0.051 0.000 2.393 194 A HA 0.590 4.891 4.320 -0.033 0.000 0.306 194 A C -1.085 176.491 177.584 -0.014 0.000 1.050 194 A CA -0.638 51.419 52.037 0.032 0.000 0.724 194 A CB 1.422 20.476 19.000 0.090 0.000 1.248 194 A HN 0.299 nan 8.150 nan 0.000 0.424 195 V N 3.088 122.970 119.914 -0.054 0.000 2.357 195 V HA 0.609 4.709 4.120 -0.033 0.000 0.284 195 V C -0.100 175.917 176.094 -0.128 0.000 1.018 195 V CA -0.320 61.932 62.300 -0.079 0.000 0.841 195 V CB 1.014 32.790 31.823 -0.078 0.000 0.991 195 V HN 1.213 nan 8.190 nan 0.000 0.437 196 V N 3.924 123.742 119.914 -0.161 0.000 3.007 196 V HA 0.805 4.905 4.120 -0.033 0.000 0.311 196 V C -2.943 173.054 176.094 -0.162 0.000 1.120 196 V CA -2.821 59.331 62.300 -0.247 0.000 0.980 196 V CB 2.489 33.993 31.823 -0.533 0.000 1.033 196 V HN 0.592 nan 8.190 nan 0.000 0.429 197 P HA 0.178 nan 4.420 nan 0.000 0.272 197 P C 0.851 178.123 177.300 -0.047 0.000 1.230 197 P CA 0.054 63.114 63.100 -0.066 0.000 0.788 197 P CB 1.083 32.761 31.700 -0.038 0.000 0.949 198 V N 1.619 121.530 119.914 -0.006 0.000 2.720 198 V HA -0.200 3.900 4.120 -0.033 0.000 0.256 198 V C 1.711 177.830 176.094 0.042 0.000 1.082 198 V CA 2.725 65.037 62.300 0.020 0.000 1.101 198 V CB -1.263 30.585 31.823 0.041 0.000 0.693 198 V HN 0.694 nan 8.190 nan 0.000 0.479 199 S N 0.494 116.224 115.700 0.050 0.000 2.527 199 S HA 0.318 4.769 4.470 -0.033 0.000 0.222 199 S C 1.097 175.741 174.600 0.073 0.000 0.985 199 S CA 0.392 58.629 58.200 0.061 0.000 0.921 199 S CB -0.431 62.818 63.200 0.082 0.000 0.772 199 S HN 0.910 nan 8.310 nan 0.000 0.529 200 A N 2.785 125.632 122.820 0.045 0.000 2.483 200 A HA 0.177 4.477 4.320 -0.033 0.000 0.238 200 A C 0.499 178.249 177.584 0.276 0.000 1.070 200 A CA -0.231 51.865 52.037 0.098 0.000 0.770 200 A CB -0.345 18.510 19.000 -0.242 0.000 1.008 200 A HN 0.582 nan 8.150 nan 0.000 0.497 201 H N 1.482 120.782 119.070 0.384 0.000 3.016 201 H HA 0.055 4.591 4.556 -0.033 0.000 0.345 201 H C 1.549 177.031 175.328 0.257 0.000 1.066 201 H CA 0.802 57.015 56.048 0.274 0.000 1.390 201 H CB 0.773 30.653 29.762 0.197 0.000 1.344 201 H HN 0.743 nan 8.280 nan 0.000 0.605 202 A N 4.758 127.415 122.820 -0.271 0.000 2.032 202 A HA -0.195 4.106 4.320 -0.033 0.000 0.221 202 A C 2.476 180.105 177.584 0.075 0.000 1.165 202 A CA 1.650 53.628 52.037 -0.098 0.000 0.645 202 A CB -0.805 18.054 19.000 -0.235 0.000 0.807 202 A HN 0.822 nan 8.150 nan 0.000 0.453 203 A N -1.113 121.879 122.820 0.286 0.000 2.024 203 A HA -0.048 4.253 4.320 -0.033 0.000 0.220 203 A C 1.867 179.412 177.584 -0.067 0.000 1.164 203 A CA 1.421 53.507 52.037 0.081 0.000 0.643 203 A CB -0.767 18.249 19.000 0.027 0.000 0.806 203 A HN 0.517 nan 8.150 nan 0.000 0.451 204 F N 0.427 120.425 119.950 0.079 0.000 2.171 204 F HA -0.180 4.329 4.527 -0.031 0.000 0.300 204 F C 2.183 177.979 175.800 -0.007 0.000 1.090 204 F CA 1.617 59.646 58.000 0.048 0.000 1.293 204 F CB -0.178 38.863 39.000 0.068 0.000 1.013 204 F HN 0.231 nan 8.300 nan 0.000 0.486 205 D N 0.103 120.591 120.400 0.147 0.000 2.144 205 D HA -0.167 4.453 4.640 -0.033 0.000 0.199 205 D C 2.162 178.400 176.300 -0.103 0.000 0.984 205 D CA 0.990 55.010 54.000 0.034 0.000 0.834 205 D CB -0.246 40.566 40.800 0.021 0.000 0.955 205 D HN 0.274 nan 8.370 nan 0.000 0.465 206 K N 0.816 121.087 120.400 -0.214 0.000 2.002 206 K HA -0.116 4.184 4.320 -0.033 0.000 0.209 206 K C 2.130 178.238 176.600 -0.820 0.000 1.048 206 K CA 1.240 57.173 56.287 -0.589 0.000 0.930 206 K CB -0.051 32.102 32.500 -0.577 0.000 0.714 206 K HN -0.035 nan 8.250 nan 0.000 0.438 207 A N 1.072 123.633 122.820 -0.432 0.000 1.917 207 A HA -0.201 4.099 4.320 -0.033 0.000 0.219 207 A C 2.296 179.848 177.584 -0.054 0.000 1.182 207 A CA 2.174 54.102 52.037 -0.182 0.000 0.633 207 A CB -0.863 18.239 19.000 0.170 0.000 0.819 207 A HN 0.512 nan 8.150 nan 0.000 0.448 208 A N -0.794 122.026 122.820 0.000 0.000 1.858 208 A HA -0.223 4.078 4.320 -0.033 0.000 0.216 208 A C 2.138 179.736 177.584 0.024 0.000 1.190 208 A CA 1.759 53.837 52.037 0.068 0.000 0.617 208 A CB -0.631 18.412 19.000 0.072 0.000 0.827 208 A HN 0.652 nan 8.150 nan 0.000 0.443 209 Q N -1.652 118.119 119.800 -0.049 0.000 2.079 209 Q HA -0.157 4.163 4.340 -0.033 0.000 0.200 209 Q C 2.035 178.071 176.000 0.061 0.000 0.974 209 Q CA 1.578 57.385 55.803 0.005 0.000 0.840 209 Q CB -0.314 28.425 28.738 0.003 0.000 0.898 209 Q HN 0.768 nan 8.270 nan 0.000 0.430 210 Y N -0.531 119.578 120.300 -0.318 0.000 2.114 210 Y HA -0.151 4.381 4.550 -0.031 0.000 0.284 210 Y C 1.628 177.298 175.900 -0.382 0.000 1.143 210 Y CA 0.694 58.467 58.100 -0.546 0.000 1.135 210 Y CB -0.549 37.191 38.460 -1.200 0.000 0.980 210 Y HN 0.120 nan 8.280 nan 0.000 0.499 211 F N -1.040 119.048 119.950 0.230 0.000 2.664 211 F HA 0.387 4.894 4.527 -0.033 0.000 0.303 211 F C 1.581 177.455 175.800 0.125 0.000 1.092 211 F CA 0.182 58.282 58.000 0.166 0.000 1.305 211 F CB 0.111 39.221 39.000 0.183 0.000 1.054 211 F HN 0.093 nan 8.300 nan 0.000 0.565 212 G N 2.281 111.211 108.800 0.216 0.000 2.298 212 G HA2 -0.302 3.638 3.960 -0.033 0.000 0.287 212 G HA3 -0.302 3.638 3.960 -0.033 0.000 0.287 212 G C -0.287 174.707 174.900 0.156 0.000 1.075 212 G CA -0.237 44.956 45.100 0.154 0.000 0.960 212 G HN 0.395 nan 8.290 nan 0.000 0.502 213 I N -0.224 120.447 120.570 0.169 0.000 2.378 213 I HA 0.311 4.462 4.170 -0.033 0.000 0.291 213 I C 0.646 176.830 176.117 0.112 0.000 0.992 213 I CA -0.906 60.487 61.300 0.155 0.000 1.154 213 I CB 1.759 39.883 38.000 0.207 0.000 1.315 213 I HN 0.099 nan 8.210 nan 0.000 0.448 214 K N 6.303 126.754 120.400 0.086 0.000 2.378 214 K HA 0.220 4.521 4.320 -0.033 0.000 0.288 214 K C -0.900 175.736 176.600 0.061 0.000 1.057 214 K CA -0.465 55.859 56.287 0.063 0.000 0.971 214 K CB 0.511 33.039 32.500 0.046 0.000 0.975 214 K HN 0.396 nan 8.250 nan 0.000 0.475 215 L N 6.064 127.321 121.223 0.057 0.000 2.265 215 L HA 0.271 4.591 4.340 -0.033 0.000 0.288 215 L C -1.214 175.668 176.870 0.021 0.000 1.058 215 L CA -0.264 54.606 54.840 0.050 0.000 0.809 215 L CB 1.527 43.627 42.059 0.067 0.000 1.179 215 L HN 0.367 nan 8.230 nan 0.000 0.429 216 V N 6.321 126.236 119.914 0.001 0.000 2.334 216 V HA 0.499 4.599 4.120 -0.033 0.000 0.281 216 V C 0.185 176.261 176.094 -0.031 0.000 1.016 216 V CA -0.677 61.616 62.300 -0.012 0.000 0.832 216 V CB 1.164 32.977 31.823 -0.017 0.000 0.999 216 V HN 0.647 nan 8.190 nan 0.000 0.439 217 R N 2.852 123.339 120.500 -0.023 0.000 2.265 217 R HA 0.597 4.917 4.340 -0.033 0.000 0.319 217 R C 0.158 176.443 176.300 -0.026 0.000 1.006 217 R CA -0.322 55.760 56.100 -0.031 0.000 0.880 217 R CB 1.660 31.952 30.300 -0.013 0.000 1.077 217 R HN 0.839 nan 8.270 nan 0.000 0.454 218 T N 0.809 115.342 114.554 -0.034 0.000 2.925 218 T HA 0.510 4.841 4.350 -0.033 0.000 0.285 218 T C -2.487 172.201 174.700 -0.020 0.000 1.021 218 T CA -2.520 59.563 62.100 -0.029 0.000 1.042 218 T CB 2.010 70.855 68.868 -0.038 0.000 1.037 218 T HN 0.206 nan 8.240 nan 0.000 0.481 219 P HA 0.366 nan 4.420 nan 0.000 0.272 219 P C -0.558 176.727 177.300 -0.025 0.000 1.240 219 P CA -0.659 62.430 63.100 -0.019 0.000 0.791 219 P CB 0.446 32.129 31.700 -0.027 0.000 0.978 220 L N 0.993 122.196 121.223 -0.033 0.000 2.375 220 L HA 0.409 4.730 4.340 -0.033 0.000 0.268 220 L C 1.000 177.807 176.870 -0.105 0.000 1.058 220 L CA -0.876 53.934 54.840 -0.050 0.000 0.803 220 L CB 0.646 42.685 42.059 -0.032 0.000 1.212 220 L HN 0.433 nan 8.230 nan 0.000 0.451 221 D N 0.724 121.060 120.400 -0.106 0.000 2.425 221 D HA 0.190 4.811 4.640 -0.033 0.000 0.274 221 D C 0.885 177.049 176.300 -0.227 0.000 1.242 221 D CA -0.091 53.833 54.000 -0.128 0.000 1.060 221 D CB 0.521 41.274 40.800 -0.078 0.000 1.112 221 D HN 0.501 nan 8.370 nan 0.000 0.561 222 A N -0.800 121.909 122.820 -0.186 0.000 2.015 222 A HA -0.101 4.200 4.320 -0.033 0.000 0.219 222 A C 1.139 178.589 177.584 -0.222 0.000 1.163 222 A CA 1.279 53.180 52.037 -0.227 0.000 0.646 222 A CB -0.546 18.380 19.000 -0.123 0.000 0.806 222 A HN 0.503 nan 8.150 nan 0.000 0.448 223 D N -1.849 118.487 120.400 -0.106 0.000 2.336 223 D HA 0.212 4.832 4.640 -0.033 0.000 0.228 223 D C -0.515 175.865 176.300 0.133 0.000 1.120 223 D CA -0.067 53.950 54.000 0.028 0.000 0.839 223 D CB -0.489 40.324 40.800 0.022 0.000 0.932 223 D HN 0.480 nan 8.370 nan 0.000 0.509 224 Y N -0.458 119.815 120.300 -0.046 0.000 4.324 224 Y HA -0.353 4.175 4.550 -0.036 0.000 0.224 224 Y C 0.575 176.488 175.900 0.022 0.000 1.113 224 Y CA 0.480 58.569 58.100 -0.018 0.000 1.887 224 Y CB -1.836 36.580 38.460 -0.073 0.000 1.602 224 Y HN 0.075 nan 8.280 nan 0.000 0.654 225 R N 0.469 121.014 120.500 0.074 0.000 2.643 225 R HA 0.775 5.096 4.340 -0.033 0.000 0.272 225 R C 0.447 176.757 176.300 0.018 0.000 0.995 225 R CA -0.368 55.761 56.100 0.050 0.000 1.032 225 R CB 0.945 31.261 30.300 0.026 0.000 1.126 225 R HN 0.184 nan 8.270 nan 0.000 0.505 226 A N 1.511 124.340 122.820 0.014 0.000 2.546 226 A HA -0.060 4.240 4.320 -0.033 0.000 0.243 226 A C -0.036 177.538 177.584 -0.016 0.000 1.063 226 A CA 0.036 52.071 52.037 -0.004 0.000 0.757 226 A CB -0.058 18.935 19.000 -0.012 0.000 0.991 226 A HN 0.649 nan 8.150 nan 0.000 0.503 227 D N 2.871 123.257 120.400 -0.024 0.000 2.352 227 D HA 0.237 4.857 4.640 -0.033 0.000 0.245 227 D C 1.007 177.293 176.300 -0.023 0.000 1.224 227 D CA -0.211 53.773 54.000 -0.027 0.000 0.879 227 D CB 0.817 41.597 40.800 -0.033 0.000 1.057 227 D HN 0.117 nan 8.370 nan 0.000 0.491 228 V N 4.288 124.191 119.914 -0.018 0.000 2.667 228 V HA -0.152 3.949 4.120 -0.033 0.000 0.252 228 V C 2.466 178.552 176.094 -0.012 0.000 1.065 228 V CA 1.619 63.910 62.300 -0.015 0.000 1.083 228 V CB -0.722 31.096 31.823 -0.007 0.000 0.692 228 V HN 0.658 nan 8.190 nan 0.000 0.468 229 A N 0.562 123.376 122.820 -0.011 0.000 1.902 229 A HA -0.136 4.164 4.320 -0.033 0.000 0.217 229 A C 2.447 180.023 177.584 -0.014 0.000 1.181 229 A CA 2.099 54.131 52.037 -0.008 0.000 0.623 229 A CB -0.762 18.233 19.000 -0.009 0.000 0.818 229 A HN 0.567 nan 8.150 nan 0.000 0.443 230 A N -0.627 122.181 122.820 -0.020 0.000 1.972 230 A HA -0.102 4.198 4.320 -0.033 0.000 0.219 230 A C 2.244 179.809 177.584 -0.032 0.000 1.169 230 A CA 1.769 53.791 52.037 -0.024 0.000 0.635 230 A CB -0.530 18.454 19.000 -0.026 0.000 0.810 230 A HN 0.560 nan 8.150 nan 0.000 0.446 231 M N -1.383 118.196 119.600 -0.035 0.000 2.132 231 M HA -0.106 4.354 4.480 -0.033 0.000 0.263 231 M C 2.393 178.656 176.300 -0.062 0.000 1.065 231 M CA 1.814 57.084 55.300 -0.050 0.000 1.122 231 M CB -0.370 32.200 32.600 -0.050 0.000 1.365 231 M HN 0.512 nan 8.290 nan 0.000 0.411 232 R N 0.990 121.466 120.500 -0.042 0.000 2.083 232 R HA -0.209 4.111 4.340 -0.033 0.000 0.237 232 R C 1.783 178.055 176.300 -0.046 0.000 1.137 232 R CA 2.024 58.101 56.100 -0.038 0.000 0.951 232 R CB -0.126 30.186 30.300 0.021 0.000 0.851 232 R HN 0.229 nan 8.270 nan 0.000 0.434 233 E N -0.079 120.105 120.200 -0.027 0.000 2.160 233 E HA -0.140 4.190 4.350 -0.033 0.000 0.195 233 E C 1.570 178.150 176.600 -0.034 0.000 0.991 233 E CA 1.548 57.935 56.400 -0.021 0.000 0.810 233 E CB -0.064 29.627 29.700 -0.015 0.000 0.742 233 E HN 0.524 nan 8.360 nan 0.000 0.466 234 A N 0.049 122.840 122.820 -0.048 0.000 2.178 234 A HA 0.118 4.419 4.320 -0.033 0.000 0.211 234 A C 0.836 178.381 177.584 -0.065 0.000 1.157 234 A CA -0.116 51.893 52.037 -0.048 0.000 0.780 234 A CB -0.157 18.816 19.000 -0.045 0.000 0.828 234 A HN 0.102 nan 8.150 nan 0.000 0.476 235 I N 1.691 122.197 120.570 -0.106 0.000 2.588 235 I HA 0.175 4.325 4.170 -0.033 0.000 0.283 235 I C 0.968 177.029 176.117 -0.092 0.000 1.119 235 I CA 0.275 61.485 61.300 -0.150 0.000 1.419 235 I CB 1.167 38.960 38.000 -0.344 0.000 1.394 235 I HN 0.383 nan 8.210 nan 0.000 0.562 236 T N 2.356 116.873 114.554 -0.062 0.000 2.831 236 T HA 0.441 4.772 4.350 -0.033 0.000 0.287 236 T C -2.288 172.410 174.700 -0.004 0.000 1.070 236 T CA -1.616 60.471 62.100 -0.021 0.000 1.010 236 T CB 1.623 70.485 68.868 -0.010 0.000 1.264 236 T HN 0.221 nan 8.240 nan 0.000 0.532 237 P HA 0.132 nan 4.420 nan 0.000 0.230 237 P C 0.732 178.038 177.300 0.010 0.000 1.158 237 P CA 0.520 63.631 63.100 0.018 0.000 0.769 237 P CB -0.023 31.686 31.700 0.015 0.000 0.807 238 N N -1.749 116.956 118.700 0.008 0.000 2.280 238 N HA 0.030 4.751 4.740 -0.033 0.000 0.192 238 N C -0.037 175.486 175.510 0.021 0.000 1.109 238 N CA 0.435 53.493 53.050 0.012 0.000 0.855 238 N CB -0.245 38.251 38.487 0.015 0.000 0.974 238 N HN 0.069 nan 8.380 nan 0.000 0.482 239 T N 0.657 115.218 114.554 0.012 0.000 2.834 239 T HA 0.122 4.452 4.350 -0.033 0.000 0.298 239 T C 1.774 176.504 174.700 0.049 0.000 0.966 239 T CA -0.216 61.891 62.100 0.012 0.000 1.141 239 T CB 1.491 70.339 68.868 -0.033 0.000 0.905 239 T HN 0.037 nan 8.240 nan 0.000 0.535 240 V N 1.880 121.841 119.914 0.078 0.000 3.523 240 V HA 0.530 4.630 4.120 -0.033 0.000 0.255 240 V C 0.503 176.656 176.094 0.098 0.000 1.226 240 V CA 0.077 62.478 62.300 0.168 0.000 1.092 240 V CB 0.190 32.151 31.823 0.229 0.000 0.817 240 V HN 0.564 nan 8.190 nan 0.000 0.458 241 V N 0.712 120.605 119.914 -0.036 0.000 3.077 241 V HA 0.714 4.814 4.120 -0.033 0.000 0.299 241 V C -1.165 174.851 176.094 -0.129 0.000 1.276 241 V CA -0.050 62.118 62.300 -0.220 0.000 0.993 241 V CB 2.354 33.867 31.823 -0.518 0.000 1.076 241 V HN 0.607 nan 8.190 nan 0.000 0.434 242 V N 2.781 122.612 119.914 -0.139 0.000 2.815 242 V HA 1.092 5.193 4.120 -0.033 0.000 0.314 242 V C -0.030 176.015 176.094 -0.082 0.000 1.064 242 V CA -0.128 62.111 62.300 -0.102 0.000 0.952 242 V CB 1.359 33.131 31.823 -0.085 0.000 1.020 242 V HN 1.824 nan 8.190 nan 0.000 0.439 243 A N 1.460 124.223 122.820 -0.095 0.000 2.469 243 A HA 1.044 5.345 4.320 -0.033 0.000 0.299 243 A C -0.090 177.452 177.584 -0.071 0.000 1.098 243 A CA -0.212 51.797 52.037 -0.046 0.000 0.737 243 A CB 1.814 20.771 19.000 -0.072 0.000 1.312 243 A HN 1.952 nan 8.150 nan 0.000 0.414 244 G N -0.286 108.507 108.800 -0.012 0.000 2.619 244 G HA2 0.581 4.521 3.960 -0.033 0.000 0.296 244 G HA3 0.581 4.521 3.960 -0.033 0.000 0.296 244 G C -0.888 174.036 174.900 0.039 0.000 1.334 244 G CA -0.359 44.736 45.100 -0.008 0.000 0.934 244 G HN 0.827 nan 8.290 nan 0.000 0.476 245 S N -0.762 114.963 115.700 0.042 0.000 2.509 245 S HA 0.713 5.163 4.470 -0.033 0.000 0.297 245 S C 0.091 174.704 174.600 0.020 0.000 1.118 245 S CA -0.211 58.032 58.200 0.071 0.000 1.074 245 S CB 1.788 65.048 63.200 0.099 0.000 1.038 245 S HN 1.407 nan 8.310 nan 0.000 0.498 246 A N 3.719 126.542 122.820 0.004 0.000 3.266 246 A HA 0.613 4.913 4.320 -0.033 0.000 0.310 246 A C -2.976 174.545 177.584 -0.104 0.000 1.066 246 A CA -1.216 50.764 52.037 -0.096 0.000 0.839 246 A CB 0.287 19.210 19.000 -0.128 0.000 1.192 246 A HN 0.498 nan 8.150 nan 0.000 0.496 247 P HA 0.540 nan 4.420 nan 0.000 0.292 247 P C 0.523 177.811 177.300 -0.020 0.000 1.304 247 P CA -0.315 62.728 63.100 -0.095 0.000 0.848 247 P CB 0.963 32.522 31.700 -0.235 0.000 1.260 248 G N -0.960 107.838 108.800 -0.004 0.000 2.527 248 G HA2 0.026 3.966 3.960 -0.033 0.000 0.248 248 G HA3 0.026 3.966 3.960 -0.033 0.000 0.248 248 G C 0.206 175.137 174.900 0.053 0.000 1.231 248 G CA -0.154 44.987 45.100 0.067 0.000 0.838 248 G HN 0.542 nan 8.290 nan 0.000 0.570 249 Y N 2.793 123.123 120.300 0.050 0.000 2.200 249 Y HA -0.019 4.513 4.550 -0.031 0.000 0.290 249 Y C -0.041 175.885 175.900 0.043 0.000 1.137 249 Y CA 1.641 59.791 58.100 0.083 0.000 1.163 249 Y CB -0.576 38.016 38.460 0.221 0.000 0.988 249 Y HN 0.439 nan 8.280 nan 0.000 0.518 250 P HA -0.139 nan 4.420 nan 0.000 0.215 250 P C 0.351 177.418 177.300 -0.389 0.000 1.157 250 P CA 2.458 65.370 63.100 -0.313 0.000 0.868 250 P CB -0.079 31.243 31.700 -0.630 0.000 0.788 251 H N -3.697 115.304 119.070 -0.114 0.000 2.923 251 H HA 0.426 4.971 4.556 -0.019 0.000 0.268 251 H C 1.061 176.222 175.328 -0.278 0.000 1.148 251 H CA 0.106 56.026 56.048 -0.213 0.000 1.146 251 H CB 0.136 29.762 29.762 -0.226 0.000 1.607 251 H HN 0.048 nan 8.280 nan 0.000 0.566 252 G N 1.951 110.598 108.800 -0.255 0.000 2.225 252 G HA2 -0.307 3.634 3.960 -0.033 0.000 0.267 252 G HA3 -0.307 3.634 3.960 -0.033 0.000 0.267 252 G C 0.353 175.085 174.900 -0.282 0.000 1.024 252 G CA 0.605 45.467 45.100 -0.397 0.000 0.784 252 G HN 0.490 nan 8.290 nan 0.000 0.507 253 V N -2.178 117.660 119.914 -0.127 0.000 2.612 253 V HA 0.827 4.927 4.120 -0.033 0.000 0.301 253 V C 0.564 176.623 176.094 -0.058 0.000 1.046 253 V CA -1.064 61.194 62.300 -0.070 0.000 0.946 253 V CB 2.167 33.997 31.823 0.011 0.000 1.003 253 V HN 0.515 nan 8.190 nan 0.000 0.459 254 V N 4.810 124.691 119.914 -0.055 0.000 2.432 254 V HA 0.304 4.405 4.120 -0.033 0.000 0.271 254 V C 0.330 176.416 176.094 -0.014 0.000 1.046 254 V CA -0.282 61.988 62.300 -0.050 0.000 0.945 254 V CB 0.647 32.426 31.823 -0.073 0.000 0.992 254 V HN 0.993 nan 8.190 nan 0.000 0.471 255 D N 6.527 126.925 120.400 -0.003 0.000 2.361 255 D HA 0.174 4.794 4.640 -0.033 0.000 0.239 255 D C -2.238 174.066 176.300 0.007 0.000 1.200 255 D CA -1.358 52.646 54.000 0.006 0.000 0.915 255 D CB 0.772 41.575 40.800 0.005 0.000 1.170 255 D HN 0.317 nan 8.370 nan 0.000 0.444 256 P HA 0.073 nan 4.420 nan 0.000 0.241 256 P C 0.891 178.195 177.300 0.007 0.000 1.760 256 P CA -0.123 62.981 63.100 0.007 0.000 1.081 256 P CB -0.048 31.653 31.700 0.002 0.000 1.975 257 I N 2.709 123.288 120.570 0.016 0.000 2.163 257 I HA -0.142 4.009 4.170 -0.033 0.000 0.243 257 I C -0.625 175.491 176.117 -0.001 0.000 1.085 257 I CA 1.453 62.759 61.300 0.011 0.000 1.347 257 I CB -2.713 35.311 38.000 0.040 0.000 1.044 257 I HN 0.192 nan 8.210 nan 0.000 0.408 258 P HA -0.157 nan 4.420 nan 0.000 0.216 258 P C 1.503 178.802 177.300 -0.002 0.000 1.153 258 P CA 1.525 64.622 63.100 -0.004 0.000 0.858 258 P CB 0.038 31.738 31.700 0.001 0.000 0.789 259 E N -0.843 119.358 120.200 0.001 0.000 2.072 259 E HA -0.100 4.230 4.350 -0.033 0.000 0.191 259 E C 2.047 178.651 176.600 0.005 0.000 0.985 259 E CA 0.873 57.275 56.400 0.004 0.000 0.801 259 E CB -0.971 28.730 29.700 0.003 0.000 0.750 259 E HN 0.257 nan 8.360 nan 0.000 0.452 260 I N 0.599 121.168 120.570 -0.002 0.000 2.202 260 I HA -0.255 3.896 4.170 -0.033 0.000 0.242 260 I C 2.292 178.407 176.117 -0.003 0.000 1.091 260 I CA 1.058 62.354 61.300 -0.006 0.000 1.368 260 I CB -0.373 37.616 38.000 -0.018 0.000 1.058 260 I HN 0.089 nan 8.210 nan 0.000 0.410 261 A N 0.798 123.612 122.820 -0.010 0.000 1.940 261 A HA -0.191 4.109 4.320 -0.033 0.000 0.219 261 A C 2.509 180.098 177.584 0.009 0.000 1.176 261 A CA 1.983 54.014 52.037 -0.010 0.000 0.631 261 A CB -0.751 18.234 19.000 -0.025 0.000 0.814 261 A HN 0.458 nan 8.150 nan 0.000 0.446 262 A N -0.549 122.278 122.820 0.012 0.000 1.897 262 A HA 0.035 4.336 4.320 -0.033 0.000 0.215 262 A C 2.173 179.784 177.584 0.045 0.000 1.181 262 A CA 1.265 53.314 52.037 0.020 0.000 0.620 262 A CB -0.546 18.461 19.000 0.013 0.000 0.821 262 A HN 0.489 nan 8.150 nan 0.000 0.443 263 L N -0.568 120.691 121.223 0.059 0.000 2.012 263 L HA -0.247 4.074 4.340 -0.033 0.000 0.210 263 L C 2.996 179.985 176.870 0.198 0.000 1.073 263 L CA 1.610 56.525 54.840 0.125 0.000 0.748 263 L CB -0.531 41.574 42.059 0.076 0.000 0.891 263 L HN 0.458 nan 8.230 nan 0.000 0.431 264 A N -0.300 122.580 122.820 0.100 0.000 1.865 264 A HA -0.250 4.050 4.320 -0.033 0.000 0.217 264 A C 2.438 180.091 177.584 0.115 0.000 1.191 264 A CA 2.003 54.095 52.037 0.091 0.000 0.623 264 A CB -0.928 18.084 19.000 0.020 0.000 0.826 264 A HN 0.556 nan 8.150 nan 0.000 0.444 265 A N -0.346 122.518 122.820 0.073 0.000 1.908 265 A HA -0.225 4.076 4.320 -0.033 0.000 0.218 265 A C 2.052 179.662 177.584 0.044 0.000 1.181 265 A CA 1.945 54.016 52.037 0.057 0.000 0.627 265 A CB -0.624 18.396 19.000 0.033 0.000 0.818 265 A HN 0.730 nan 8.150 nan 0.000 0.445 266 E N -0.919 119.293 120.200 0.020 0.000 2.153 266 E HA -0.253 4.077 4.350 -0.033 0.000 0.194 266 E C 1.144 177.631 176.600 -0.188 0.000 0.988 266 E CA 1.451 57.792 56.400 -0.098 0.000 0.811 266 E CB -0.164 29.440 29.700 -0.159 0.000 0.746 266 E HN 0.825 nan 8.360 nan 0.000 0.466 267 H N -1.377 117.712 119.070 0.031 0.000 2.529 267 H HA 0.284 4.821 4.556 -0.033 0.000 0.277 267 H C 0.782 176.149 175.328 0.064 0.000 1.004 267 H CA 0.465 56.535 56.048 0.038 0.000 1.167 267 H CB 1.112 30.892 29.762 0.030 0.000 1.445 267 H HN 0.309 nan 8.280 nan 0.000 0.554 268 G N 1.635 110.529 108.800 0.156 0.000 2.305 268 G HA2 -0.292 3.648 3.960 -0.033 0.000 0.287 268 G HA3 -0.292 3.648 3.960 -0.033 0.000 0.287 268 G C 0.326 175.389 174.900 0.272 0.000 1.036 268 G CA 0.885 46.094 45.100 0.181 0.000 0.887 268 G HN 0.597 nan 8.290 nan 0.000 0.505 269 I N -3.128 117.579 120.570 0.228 0.000 3.067 269 I HA 0.921 5.072 4.170 -0.033 0.000 0.312 269 I C 0.803 176.963 176.117 0.072 0.000 1.073 269 I CA -1.086 60.357 61.300 0.238 0.000 1.016 269 I CB 1.662 39.750 38.000 0.145 0.000 1.227 269 I HN 0.160 nan 8.210 nan 0.000 0.456 270 G N 0.590 109.339 108.800 -0.086 0.000 2.569 270 G HA2 0.395 4.336 3.960 -0.033 0.000 0.249 270 G HA3 0.395 4.336 3.960 -0.033 0.000 0.249 270 G C -0.941 173.781 174.900 -0.296 0.000 1.216 270 G CA -0.347 44.549 45.100 -0.341 0.000 0.845 270 G HN 0.838 nan 8.290 nan 0.000 0.568 271 C N 2.141 121.337 119.300 -0.173 0.000 2.383 271 C HA 0.606 5.046 4.460 -0.033 0.000 0.330 271 C C -0.398 174.586 174.990 -0.010 0.000 1.168 271 C CA -1.044 57.917 59.018 -0.095 0.000 1.374 271 C CB -0.469 27.241 27.740 -0.049 0.000 2.014 271 C HN 0.909 nan 8.230 nan 0.000 0.439 272 H N 3.561 122.593 119.070 -0.063 0.000 2.489 272 H HA 0.629 5.165 4.556 -0.033 0.000 0.322 272 H C -0.633 174.720 175.328 0.042 0.000 1.091 272 H CA -0.005 56.076 56.048 0.055 0.000 1.291 272 H CB 1.276 31.152 29.762 0.191 0.000 1.436 272 H HN 0.538 nan 8.280 nan 0.000 0.480 273 V N 5.537 125.120 119.914 -0.552 0.000 2.333 273 V HA 0.054 4.155 4.120 -0.033 0.000 0.274 273 V C 0.041 175.896 176.094 -0.399 0.000 1.028 273 V CA -0.805 61.296 62.300 -0.330 0.000 0.851 273 V CB 0.999 32.672 31.823 -0.249 0.000 1.000 273 V HN 0.823 nan 8.190 nan 0.000 0.456 274 D N 4.996 125.393 120.400 -0.005 0.000 2.435 274 D HA 0.297 4.917 4.640 -0.033 0.000 0.230 274 D C 0.667 177.019 176.300 0.087 0.000 1.215 274 D CA -0.083 54.009 54.000 0.153 0.000 0.947 274 D CB 1.217 42.236 40.800 0.366 0.000 1.048 274 D HN 0.622 nan 8.370 nan 0.000 0.512 275 A N 3.161 126.008 122.820 0.045 0.000 2.610 275 A HA 0.134 4.435 4.320 -0.033 0.000 0.286 275 A C 2.072 179.723 177.584 0.113 0.000 1.306 275 A CA -0.426 51.656 52.037 0.075 0.000 0.942 275 A CB -0.556 18.508 19.000 0.106 0.000 1.112 275 A HN 0.705 nan 8.150 nan 0.000 0.527 276 C N -1.455 117.914 119.300 0.116 0.000 2.403 276 C HA -0.136 4.305 4.460 -0.033 0.000 0.279 276 C C 2.327 177.430 174.990 0.188 0.000 1.269 276 C CA 1.513 60.602 59.018 0.117 0.000 1.774 276 C CB -1.024 26.752 27.740 0.060 0.000 1.993 276 C HN 0.717 nan 8.230 nan 0.000 0.496 277 L N 0.353 121.716 121.223 0.233 0.000 2.357 277 L HA 0.304 4.624 4.340 -0.033 0.000 0.211 277 L C 2.126 179.280 176.870 0.472 0.000 1.075 277 L CA 2.053 57.118 54.840 0.375 0.000 0.830 277 L CB -0.618 41.635 42.059 0.323 0.000 0.996 277 L HN 0.235 nan 8.230 nan 0.000 0.467 278 G N -1.912 107.062 108.800 0.289 0.000 3.044 278 G HA2 0.106 4.047 3.960 -0.033 0.000 0.223 278 G HA3 0.106 4.047 3.960 -0.033 0.000 0.223 278 G C 1.365 176.287 174.900 0.036 0.000 1.123 278 G CA 0.345 45.579 45.100 0.223 0.000 0.765 278 G HN 0.461 nan 8.290 nan 0.000 0.546 279 G N 0.929 109.793 108.800 0.105 0.000 2.469 279 G HA2 -0.188 3.752 3.960 -0.033 0.000 0.219 279 G HA3 -0.188 3.752 3.960 -0.033 0.000 0.219 279 G C 1.110 175.906 174.900 -0.172 0.000 1.150 279 G CA 0.495 45.603 45.100 0.013 0.000 0.763 279 G HN 0.373 nan 8.290 nan 0.000 0.561 280 F N -0.191 119.750 119.950 -0.014 0.000 2.641 280 F HA 0.418 4.925 4.527 -0.033 0.000 0.302 280 F C 1.634 177.483 175.800 0.083 0.000 1.098 280 F CA -0.389 57.605 58.000 -0.010 0.000 1.318 280 F CB 0.632 39.551 39.000 -0.134 0.000 1.035 280 F HN 0.015 nan 8.300 nan 0.000 0.551 281 I N -1.639 118.928 120.570 -0.004 0.000 3.570 281 I HA -0.019 4.131 4.170 -0.033 0.000 0.270 281 I C 1.967 177.947 176.117 -0.229 0.000 1.162 281 I CA 0.387 61.538 61.300 -0.248 0.000 1.413 281 I CB -0.726 36.666 38.000 -1.014 0.000 1.437 281 I HN -0.032 nan 8.210 nan 0.000 0.457 282 L N 2.108 123.159 121.223 -0.287 0.000 2.013 282 L HA -0.119 4.202 4.340 -0.033 0.000 0.212 282 L C -0.418 176.346 176.870 -0.177 0.000 1.073 282 L CA 2.578 57.246 54.840 -0.287 0.000 0.753 282 L CB -2.390 39.265 42.059 -0.674 0.000 0.890 282 L HN 0.105 nan 8.230 nan 0.000 0.432 283 P HA -0.183 nan 4.420 nan 0.000 0.218 283 P C 1.224 178.215 177.300 -0.514 0.000 1.148 283 P CA 1.573 64.389 63.100 -0.473 0.000 0.822 283 P CB -0.181 30.963 31.700 -0.927 0.000 0.784 284 W N -0.435 120.843 121.300 -0.038 0.000 2.494 284 W HA 0.220 4.860 4.660 -0.033 0.000 0.286 284 W C 2.550 179.061 176.519 -0.015 0.000 1.218 284 W CA 0.390 57.726 57.345 -0.015 0.000 1.313 284 W CB -1.157 28.298 29.460 -0.008 0.000 1.105 284 W HN -0.158 nan 8.180 nan 0.000 0.561 285 A N 0.756 123.631 122.820 0.091 0.000 1.902 285 A HA -0.255 4.045 4.320 -0.033 0.000 0.217 285 A C 1.862 179.544 177.584 0.162 0.000 1.181 285 A CA 1.971 54.035 52.037 0.045 0.000 0.623 285 A CB -0.882 18.040 19.000 -0.131 0.000 0.818 285 A HN 0.399 nan 8.150 nan 0.000 0.443 286 E N -0.432 119.819 120.200 0.084 0.000 2.085 286 E HA -0.209 4.121 4.350 -0.033 0.000 0.194 286 E C 2.259 178.916 176.600 0.094 0.000 0.994 286 E CA 1.089 57.539 56.400 0.084 0.000 0.801 286 E CB -0.098 29.625 29.700 0.039 0.000 0.743 286 E HN 0.524 nan 8.360 nan 0.000 0.453 287 R N -0.174 120.386 120.500 0.099 0.000 2.148 287 R HA -0.057 4.263 4.340 -0.033 0.000 0.227 287 R C 2.164 178.549 176.300 0.141 0.000 1.103 287 R CA 0.652 56.823 56.100 0.118 0.000 0.983 287 R CB -0.069 30.332 30.300 0.168 0.000 0.874 287 R HN 0.277 nan 8.270 nan 0.000 0.451 288 L N -0.643 120.697 121.223 0.195 0.000 2.599 288 L HA 0.124 4.444 4.340 -0.033 0.000 0.230 288 L C 1.119 178.071 176.870 0.137 0.000 1.141 288 L CA 0.513 55.480 54.840 0.211 0.000 0.877 288 L CB 0.338 42.594 42.059 0.328 0.000 1.009 288 L HN 0.403 nan 8.230 nan 0.000 0.447 289 G N -1.743 107.119 108.800 0.104 0.000 2.144 289 G HA2 -0.287 3.653 3.960 -0.033 0.000 0.218 289 G HA3 -0.287 3.653 3.960 -0.033 0.000 0.218 289 G C -0.053 174.797 174.900 -0.082 0.000 0.988 289 G CA -0.601 44.490 45.100 -0.015 0.000 0.659 289 G HN 0.182 nan 8.290 nan 0.000 0.522 290 Y N 0.540 120.852 120.300 0.019 0.000 2.301 290 Y HA 0.474 5.002 4.550 -0.036 0.000 0.328 290 Y C -1.680 174.228 175.900 0.014 0.000 1.242 290 Y CA -1.856 56.254 58.100 0.017 0.000 1.323 290 Y CB 0.830 39.302 38.460 0.019 0.000 1.266 290 Y HN -0.041 nan 8.280 nan 0.000 0.527 291 P HA 0.084 nan 4.420 nan 0.000 0.263 291 P C -1.101 176.252 177.300 0.089 0.000 1.601 291 P CA 0.198 63.352 63.100 0.090 0.000 1.161 291 P CB 0.120 31.861 31.700 0.069 0.000 1.730 292 V N 4.962 124.924 119.914 0.079 0.000 2.482 292 V HA 0.584 4.685 4.120 -0.033 0.000 0.295 292 V C -2.735 173.404 176.094 0.074 0.000 1.026 292 V CA -2.633 59.702 62.300 0.059 0.000 0.856 292 V CB 2.035 33.877 31.823 0.032 0.000 1.001 292 V HN 0.148 nan 8.190 nan 0.000 0.424 293 P HA 0.463 nan 4.420 nan 0.000 0.274 293 P C -2.836 174.546 177.300 0.137 0.000 1.246 293 P CA -1.592 61.553 63.100 0.075 0.000 0.795 293 P CB -0.224 31.508 31.700 0.054 0.000 1.006 294 P HA 0.053 nan 4.420 nan 0.000 0.267 294 P C -0.373 176.978 177.300 0.084 0.000 1.200 294 P CA 0.418 63.533 63.100 0.025 0.000 0.772 294 P CB -0.080 31.587 31.700 -0.056 0.000 0.855 295 F N -0.682 119.194 119.950 -0.123 0.000 2.993 295 F HA 0.339 4.847 4.527 -0.031 0.000 0.338 295 F C -0.324 175.345 175.800 -0.218 0.000 1.199 295 F CA -0.608 57.307 58.000 -0.142 0.000 1.069 295 F CB 0.004 38.931 39.000 -0.121 0.000 1.294 295 F HN 0.137 nan 8.300 nan 0.000 0.513 296 D N -0.336 119.583 120.400 -0.801 0.000 2.831 296 D HA 0.289 4.909 4.640 -0.033 0.000 0.240 296 D C 0.478 176.442 176.300 -0.560 0.000 1.183 296 D CA -0.628 52.862 54.000 -0.850 0.000 1.079 296 D CB -0.323 39.840 40.800 -1.063 0.000 1.262 296 D HN -0.152 nan 8.370 nan 0.000 0.634 297 F N -0.097 119.672 119.950 -0.301 0.000 2.546 297 F HA 0.188 4.697 4.527 -0.030 0.000 0.298 297 F C 2.296 177.994 175.800 -0.171 0.000 1.120 297 F CA 0.318 58.201 58.000 -0.195 0.000 1.456 297 F CB -0.412 38.490 39.000 -0.163 0.000 1.088 297 F HN 0.044 nan 8.300 nan 0.000 0.572 298 R N 0.052 120.502 120.500 -0.083 0.000 2.159 298 R HA -0.088 4.233 4.340 -0.033 0.000 0.237 298 R C 0.361 176.626 176.300 -0.059 0.000 1.131 298 R CA 0.653 56.703 56.100 -0.083 0.000 0.982 298 R CB -0.401 29.816 30.300 -0.138 0.000 0.868 298 R HN 0.227 nan 8.270 nan 0.000 0.453 299 L N 1.360 122.537 121.223 -0.077 0.000 2.281 299 L HA 0.064 4.385 4.340 -0.033 0.000 0.285 299 L C 1.414 178.278 176.870 -0.009 0.000 1.074 299 L CA -0.355 54.456 54.840 -0.049 0.000 0.817 299 L CB 1.206 43.222 42.059 -0.071 0.000 1.168 299 L HN 0.014 nan 8.230 nan 0.000 0.434 300 E N 3.048 123.250 120.200 0.002 0.000 2.130 300 E HA -0.182 4.149 4.350 -0.033 0.000 0.196 300 E C 1.812 178.430 176.600 0.031 0.000 0.998 300 E CA 1.567 57.980 56.400 0.020 0.000 0.806 300 E CB 0.181 29.888 29.700 0.012 0.000 0.738 300 E HN 0.951 nan 8.360 nan 0.000 0.459 301 G N 0.437 109.247 108.800 0.016 0.000 2.712 301 G HA2 -0.015 3.925 3.960 -0.033 0.000 0.212 301 G HA3 -0.015 3.925 3.960 -0.033 0.000 0.212 301 G C 0.737 175.647 174.900 0.017 0.000 1.142 301 G CA -0.136 44.976 45.100 0.019 0.000 0.789 301 G HN 0.020 nan 8.290 nan 0.000 0.535 302 V N 1.946 121.863 119.914 0.006 0.000 2.470 302 V HA 0.220 4.321 4.120 -0.033 0.000 0.276 302 V C 1.519 177.682 176.094 0.116 0.000 1.040 302 V CA 0.990 63.275 62.300 -0.025 0.000 1.008 302 V CB 1.093 32.803 31.823 -0.188 0.000 0.990 302 V HN 0.417 nan 8.190 nan 0.000 0.477 303 T N -0.226 114.413 114.554 0.141 0.000 2.990 303 T HA 0.213 4.543 4.350 -0.033 0.000 0.249 303 T C 0.526 175.467 174.700 0.401 0.000 1.039 303 T CA 0.423 62.683 62.100 0.268 0.000 1.036 303 T CB 0.318 69.308 68.868 0.203 0.000 0.994 303 T HN 0.748 nan 8.240 nan 0.000 0.489 304 S N -0.065 115.801 115.700 0.276 0.000 2.550 304 S HA 0.732 5.183 4.470 -0.033 0.000 0.270 304 S C -1.557 172.922 174.600 -0.202 0.000 1.145 304 S CA -0.784 57.523 58.200 0.179 0.000 0.852 304 S CB 2.206 65.528 63.200 0.202 0.000 1.119 304 S HN 0.199 nan 8.310 nan 0.000 0.465 305 V N 1.973 121.735 119.914 -0.253 0.000 2.733 305 V HA 0.748 4.849 4.120 -0.033 0.000 0.306 305 V C -0.252 175.749 176.094 -0.155 0.000 1.084 305 V CA -0.602 61.434 62.300 -0.439 0.000 0.905 305 V CB 2.074 33.579 31.823 -0.530 0.000 1.010 305 V HN 1.177 nan 8.190 nan 0.000 0.424 306 S N 2.736 118.374 115.700 -0.103 0.000 2.525 306 S HA 0.945 5.396 4.470 -0.033 0.000 0.290 306 S C -0.342 174.281 174.600 0.039 0.000 1.152 306 S CA -0.307 57.934 58.200 0.068 0.000 1.072 306 S CB 1.984 65.311 63.200 0.212 0.000 1.027 306 S HN 1.595 nan 8.310 nan 0.000 0.500 307 A N 1.803 124.659 122.820 0.061 0.000 2.459 307 A HA 0.629 4.930 4.320 -0.033 0.000 0.296 307 A C -1.643 176.030 177.584 0.147 0.000 1.039 307 A CA -0.854 51.253 52.037 0.118 0.000 0.698 307 A CB 1.201 20.258 19.000 0.094 0.000 1.261 307 A HN 0.714 nan 8.150 nan 0.000 0.405 308 D N 2.537 123.023 120.400 0.142 0.000 2.396 308 D HA 0.349 4.970 4.640 -0.033 0.000 0.225 308 D C 1.616 177.879 176.300 -0.063 0.000 1.121 308 D CA 0.570 54.556 54.000 -0.025 0.000 0.853 308 D CB 1.381 42.149 40.800 -0.053 0.000 1.043 308 D HN 0.600 nan 8.370 nan 0.000 0.500 309 T N -0.673 113.803 114.554 -0.130 0.000 2.881 309 T HA -0.158 4.172 4.350 -0.033 0.000 0.270 309 T C 1.125 175.684 174.700 -0.235 0.000 1.068 309 T CA 0.852 62.749 62.100 -0.338 0.000 1.131 309 T CB -0.517 68.272 68.868 -0.131 0.000 0.871 309 T HN 0.635 nan 8.240 nan 0.000 0.479 313 G N -0.622 107.643 108.800 -0.892 0.000 2.572 313 G HA2 -0.089 3.852 3.960 -0.033 0.000 0.216 313 G HA3 -0.089 3.852 3.960 -0.033 0.000 0.216 313 G C 0.208 174.901 174.900 -0.344 0.000 1.133 313 G CA 1.061 45.479 45.100 -1.137 0.000 0.791 313 G HN 0.445 nan 8.290 nan 0.000 0.538 314 Y N -1.477 118.841 120.300 0.029 0.000 4.668 314 Y HA -0.216 4.314 4.550 -0.033 0.000 0.234 314 Y C 1.647 177.682 175.900 0.225 0.000 1.056 314 Y CA -0.400 57.802 58.100 0.170 0.000 2.025 314 Y CB -1.977 36.589 38.460 0.175 0.000 1.613 314 Y HN 0.348 nan 8.280 nan 0.000 0.653 315 G N -0.146 108.750 108.800 0.160 0.000 2.651 315 G HA2 0.591 4.532 3.960 -0.033 0.000 0.260 315 G HA3 0.591 4.532 3.960 -0.033 0.000 0.260 315 G C 0.346 175.310 174.900 0.106 0.000 1.216 315 G CA -0.165 45.006 45.100 0.118 0.000 0.913 315 G HN 0.746 nan 8.290 nan 0.000 0.535 316 A N -0.038 122.813 122.820 0.051 0.000 2.366 316 A HA 0.476 4.777 4.320 -0.033 0.000 0.249 316 A C 0.740 178.360 177.584 0.059 0.000 1.084 316 A CA -0.387 51.663 52.037 0.021 0.000 0.794 316 A CB 0.343 19.332 19.000 -0.019 0.000 1.034 316 A HN 0.516 nan 8.150 nan 0.000 0.491 317 K N -0.049 120.352 120.400 0.002 0.000 2.489 317 K HA 0.285 4.586 4.320 -0.033 0.000 0.278 317 K C 0.917 177.586 176.600 0.116 0.000 1.000 317 K CA 1.384 57.670 56.287 -0.002 0.000 1.012 317 K CB 0.441 32.879 32.500 -0.104 0.000 0.903 317 K HN 1.558 nan 8.250 nan 0.000 0.485 318 G N 1.058 110.045 108.800 0.311 0.000 2.151 318 G HA2 -0.190 3.750 3.960 -0.033 0.000 0.140 318 G HA3 -0.190 3.750 3.960 -0.033 0.000 0.140 318 G C -0.035 174.952 174.900 0.146 0.000 1.020 318 G CA 0.111 45.336 45.100 0.208 0.000 0.688 318 G HN 0.786 nan 8.290 nan 0.000 0.500 319 T N -2.667 111.949 114.554 0.103 0.000 2.894 319 T HA 0.852 5.183 4.350 -0.033 0.000 0.309 319 T C -0.637 173.892 174.700 -0.285 0.000 1.208 319 T CA 0.345 62.417 62.100 -0.047 0.000 1.016 319 T CB 2.453 71.332 68.868 0.018 0.000 1.192 319 T HN 1.529 nan 8.240 nan 0.000 0.491 320 S N 0.281 115.884 115.700 -0.162 0.000 2.672 320 S HA 0.765 5.216 4.470 -0.033 0.000 0.271 320 S C -1.895 172.696 174.600 -0.015 0.000 1.171 320 S CA -0.567 57.539 58.200 -0.155 0.000 0.817 320 S CB 1.487 64.563 63.200 -0.206 0.000 1.150 320 S HN 1.018 nan 8.310 nan 0.000 0.478 321 V N 2.111 122.042 119.914 0.029 0.000 2.789 321 V HA 0.701 4.802 4.120 -0.033 0.000 0.311 321 V C -1.001 175.115 176.094 0.036 0.000 1.073 321 V CA -0.671 61.666 62.300 0.062 0.000 0.921 321 V CB 1.639 33.530 31.823 0.113 0.000 1.009 321 V HN 0.790 nan 8.190 nan 0.000 0.426 322 I N 4.993 125.575 120.570 0.020 0.000 2.406 322 I HA 0.623 4.773 4.170 -0.033 0.000 0.290 322 I C -0.995 175.069 176.117 -0.088 0.000 0.999 322 I CA -0.170 61.098 61.300 -0.052 0.000 1.124 322 I CB 1.201 39.145 38.000 -0.092 0.000 1.289 322 I HN 0.520 nan 8.210 nan 0.000 0.441 323 L N 7.835 128.988 121.223 -0.118 0.000 2.346 323 L HA 0.537 4.857 4.340 -0.033 0.000 0.274 323 L C -1.318 175.489 176.870 -0.106 0.000 1.007 323 L CA -0.783 54.055 54.840 -0.004 0.000 0.818 323 L CB 1.640 43.838 42.059 0.232 0.000 1.284 323 L HN 0.481 nan 8.230 nan 0.000 0.424 324 Y N 0.349 120.705 120.300 0.093 0.000 2.524 324 Y HA 0.372 4.903 4.550 -0.032 0.000 0.344 324 Y C 0.904 176.699 175.900 -0.175 0.000 1.012 324 Y CA -0.785 57.336 58.100 0.035 0.000 1.068 324 Y CB 1.932 40.339 38.460 -0.089 0.000 1.249 324 Y HN 0.483 nan 8.280 nan 0.000 0.468 325 R N 0.934 121.456 120.500 0.037 0.000 2.115 325 R HA 0.100 4.421 4.340 -0.033 0.000 0.230 325 R C -0.396 175.792 176.300 -0.187 0.000 1.111 325 R CA 1.239 57.206 56.100 -0.223 0.000 0.976 325 R CB 0.283 30.586 30.300 0.006 0.000 0.870 325 R HN 0.737 nan 8.270 nan 0.000 0.445 326 R N -1.704 118.729 120.500 -0.111 0.000 2.707 326 R HA 0.248 4.568 4.340 -0.033 0.000 0.272 326 R C -2.335 173.841 176.300 -0.206 0.000 1.011 326 R CA -2.037 53.979 56.100 -0.141 0.000 0.893 326 R CB 1.813 32.045 30.300 -0.113 0.000 1.233 326 R HN -0.127 nan 8.270 nan 0.000 0.464 327 P HA -0.189 nan 4.420 nan 0.000 0.218 327 P C 0.362 177.170 177.300 -0.819 0.000 1.149 327 P CA 1.251 64.049 63.100 -0.504 0.000 0.817 327 P CB 0.120 31.578 31.700 -0.402 0.000 0.785 328 D N -0.334 119.786 120.400 -0.467 0.000 2.221 328 D HA -0.164 4.456 4.640 -0.033 0.000 0.204 328 D C 1.924 178.130 176.300 -0.157 0.000 0.982 328 D CA 0.983 54.818 54.000 -0.276 0.000 0.857 328 D CB -0.792 39.989 40.800 -0.032 0.000 0.934 328 D HN 0.237 nan 8.370 nan 0.000 0.475 329 L N 0.220 121.277 121.223 -0.277 0.000 2.049 329 L HA -0.036 4.284 4.340 -0.033 0.000 0.203 329 L C 2.836 179.313 176.870 -0.655 0.000 1.074 329 L CA 0.386 54.995 54.840 -0.385 0.000 0.749 329 L CB -0.369 41.416 42.059 -0.457 0.000 0.907 329 L HN 0.036 nan 8.230 nan 0.000 0.439 330 L N -0.335 120.401 121.223 -0.812 0.000 2.081 330 L HA -0.337 3.983 4.340 -0.033 0.000 0.212 330 L C 2.452 178.843 176.870 -0.799 0.000 1.080 330 L CA 1.741 56.051 54.840 -0.883 0.000 0.754 330 L CB -0.490 41.295 42.059 -0.458 0.000 0.893 330 L HN 0.451 nan 8.230 nan 0.000 0.433 331 H N -2.400 116.248 119.070 -0.702 0.000 2.489 331 H HA -0.201 4.335 4.556 -0.032 0.000 0.293 331 H C 1.632 176.581 175.328 -0.631 0.000 1.066 331 H CA 1.157 56.734 56.048 -0.786 0.000 1.305 331 H CB 0.029 29.493 29.762 -0.496 0.000 1.386 331 H HN 0.407 nan 8.280 nan 0.000 0.551 332 Y N 0.484 120.608 120.300 -0.293 0.000 2.583 332 Y HA -0.118 4.413 4.550 -0.032 0.000 0.293 332 Y C 2.545 178.327 175.900 -0.196 0.000 1.157 332 Y CA 0.600 58.592 58.100 -0.181 0.000 1.315 332 Y CB 0.198 38.582 38.460 -0.126 0.000 1.021 332 Y HN 0.271 nan 8.280 nan 0.000 0.536 333 Q N -0.863 118.811 119.800 -0.209 0.000 2.297 333 Q HA -0.039 4.282 4.340 -0.033 0.000 0.203 333 Q C -0.186 175.856 176.000 0.070 0.000 0.931 333 Q CA 0.095 55.827 55.803 -0.119 0.000 0.885 333 Q CB 0.167 28.803 28.738 -0.170 0.000 0.991 333 Q HN 0.246 nan 8.270 nan 0.000 0.498 334 Y N 0.084 120.393 120.300 0.015 0.000 2.683 334 Y HA 0.049 4.580 4.550 -0.032 0.000 0.340 334 Y C -0.249 175.732 175.900 0.135 0.000 1.245 334 Y CA -0.527 57.605 58.100 0.055 0.000 1.485 334 Y CB -0.097 38.356 38.460 -0.012 0.000 1.328 334 Y HN 0.067 nan 8.280 nan 0.000 0.603 335 F N 3.958 124.038 119.950 0.216 0.000 2.444 335 F HA 0.676 5.183 4.527 -0.033 0.000 0.342 335 F C -1.126 174.783 175.800 0.181 0.000 1.121 335 F CA -1.352 56.750 58.000 0.169 0.000 0.997 335 F CB 0.519 39.619 39.000 0.167 0.000 1.130 335 F HN 0.289 nan 8.300 nan 0.000 0.454 336 I N 5.864 126.010 120.570 -0.707 0.000 2.499 336 I HA 0.551 4.701 4.170 -0.033 0.000 0.288 336 I C -0.854 174.832 176.117 -0.719 0.000 1.048 336 I CA -0.966 60.014 61.300 -0.533 0.000 1.062 336 I CB 1.978 39.855 38.000 -0.206 0.000 1.238 336 I HN 0.778 nan 8.210 nan 0.000 0.426 337 A N 4.266 126.809 122.820 -0.461 0.000 2.273 337 A HA 0.782 5.082 4.320 -0.033 0.000 0.315 337 A C 0.522 178.135 177.584 0.049 0.000 1.256 337 A CA -0.237 51.697 52.037 -0.170 0.000 0.851 337 A CB 1.184 20.203 19.000 0.031 0.000 1.172 337 A HN 0.894 nan 8.150 nan 0.000 0.508 338 A N 2.059 124.901 122.820 0.037 0.000 2.140 338 A HA 0.263 4.564 4.320 -0.033 0.000 0.209 338 A C 0.779 178.422 177.584 0.099 0.000 1.181 338 A CA 1.012 53.087 52.037 0.064 0.000 0.824 338 A CB 0.121 19.130 19.000 0.015 0.000 0.879 338 A HN 0.719 nan 8.150 nan 0.000 0.480 339 D N -2.333 118.142 120.400 0.125 0.000 2.623 339 D HA 0.093 4.714 4.640 -0.033 0.000 0.252 339 D C -0.326 176.095 176.300 0.201 0.000 1.294 339 D CA -0.549 53.526 54.000 0.124 0.000 0.824 339 D CB -0.680 40.171 40.800 0.085 0.000 1.070 339 D HN 0.330 nan 8.370 nan 0.000 0.487 340 W N 2.236 123.555 121.300 0.032 0.000 2.322 340 W HA 0.405 5.046 4.660 -0.032 0.000 0.307 340 W C -1.922 174.613 176.519 0.026 0.000 1.220 340 W CA -2.549 54.813 57.345 0.028 0.000 1.210 340 W CB 1.454 30.933 29.460 0.031 0.000 1.223 340 W HN -0.170 nan 8.180 nan 0.000 0.511 341 P HA -0.103 nan 4.420 nan 0.000 0.223 341 P C 1.436 178.327 177.300 -0.682 0.000 1.144 341 P CA 1.812 64.669 63.100 -0.404 0.000 0.783 341 P CB 0.075 31.586 31.700 -0.315 0.000 0.771 342 G N -1.426 106.467 108.800 -1.511 0.000 2.956 342 G HA2 0.346 4.287 3.960 -0.033 0.000 0.207 342 G HA3 0.346 4.287 3.960 -0.033 0.000 0.207 342 G C 0.720 175.272 174.900 -0.580 0.000 1.162 342 G CA 0.367 44.540 45.100 -1.545 0.000 0.796 342 G HN 0.575 nan 8.290 nan 0.000 0.527 343 G N -0.694 107.955 108.800 -0.251 0.000 2.631 343 G HA2 -0.163 3.777 3.960 -0.033 0.000 0.504 343 G HA3 -0.163 3.777 3.960 -0.033 0.000 0.504 343 G C -0.176 174.857 174.900 0.221 0.000 1.306 343 G CA -0.743 44.365 45.100 0.014 0.000 0.897 343 G HN 0.485 nan 8.290 nan 0.000 0.520 344 L N 0.078 121.420 121.223 0.198 0.000 2.525 344 L HA 0.405 4.725 4.340 -0.033 0.000 0.278 344 L C 0.184 177.276 176.870 0.371 0.000 1.218 344 L CA 0.195 55.188 54.840 0.255 0.000 0.878 344 L CB 0.434 42.610 42.059 0.195 0.000 1.127 344 L HN 0.641 nan 8.230 nan 0.000 0.492 345 Y N 4.784 125.226 120.300 0.236 0.000 2.470 345 Y HA 0.565 5.096 4.550 -0.033 0.000 0.341 345 Y C -0.855 175.139 175.900 0.157 0.000 1.021 345 Y CA -1.123 57.072 58.100 0.159 0.000 1.025 345 Y CB 1.672 40.265 38.460 0.222 0.000 1.266 345 Y HN 0.393 nan 8.280 nan 0.000 0.448 346 F N 2.031 121.745 119.950 -0.393 0.000 2.654 346 F HA 0.834 5.341 4.527 -0.033 0.000 0.308 346 F C -1.474 174.130 175.800 -0.326 0.000 1.108 346 F CA -0.907 56.944 58.000 -0.249 0.000 0.957 346 F CB 1.524 40.390 39.000 -0.223 0.000 1.309 346 F HN 0.409 nan 8.300 nan 0.000 0.446 347 S N 0.589 116.339 115.700 0.083 0.000 2.536 347 S HA 0.628 5.078 4.470 -0.033 0.000 0.271 347 S C -2.901 171.787 174.600 0.147 0.000 1.134 347 S CA -1.356 56.851 58.200 0.012 0.000 0.897 347 S CB 2.398 65.607 63.200 0.016 0.000 1.094 347 S HN 0.433 nan 8.310 nan 0.000 0.473 348 P HA 0.122 nan 4.420 nan 0.000 0.227 348 P C 0.781 178.178 177.300 0.161 0.000 1.161 348 P CA 0.984 64.170 63.100 0.143 0.000 0.788 348 P CB -0.029 31.717 31.700 0.077 0.000 0.822 349 T N -5.546 109.052 114.554 0.072 0.000 2.645 349 T HA 0.351 4.682 4.350 -0.033 0.000 0.273 349 T C 0.618 175.320 174.700 0.003 0.000 0.960 349 T CA -0.546 61.526 62.100 -0.047 0.000 1.051 349 T CB -0.057 68.794 68.868 -0.028 0.000 1.366 349 T HN -0.313 nan 8.240 nan 0.000 0.536 350 F N 1.604 121.608 119.950 0.091 0.000 2.171 350 F HA 0.352 4.859 4.527 -0.033 0.000 0.300 350 F C 2.057 177.872 175.800 0.025 0.000 1.090 350 F CA 0.408 58.444 58.000 0.060 0.000 1.293 350 F CB -1.136 37.913 39.000 0.081 0.000 1.013 350 F HN 0.771 nan 8.300 nan 0.000 0.486 351 A N -0.225 122.722 122.820 0.212 0.000 2.332 351 A HA 0.539 4.840 4.320 -0.033 0.000 0.258 351 A C 1.364 179.000 177.584 0.086 0.000 1.087 351 A CA 0.183 52.293 52.037 0.122 0.000 0.802 351 A CB -0.215 18.842 19.000 0.094 0.000 1.042 351 A HN 0.344 nan 8.150 nan 0.000 0.489 352 G N -0.239 108.607 108.800 0.077 0.000 2.593 352 G HA2 0.331 4.272 3.960 -0.033 0.000 0.212 352 G HA3 0.331 4.272 3.960 -0.033 0.000 0.212 352 G C 0.515 175.425 174.900 0.017 0.000 1.934 352 G CA 0.469 45.622 45.100 0.088 0.000 0.861 352 G HN 0.764 nan 8.290 nan 0.000 0.629 353 S N 0.711 116.431 115.700 0.035 0.000 2.558 353 S HA 0.430 4.880 4.470 -0.033 0.000 0.288 353 S C 0.070 174.676 174.600 0.010 0.000 1.318 353 S CA 0.312 58.523 58.200 0.018 0.000 1.056 353 S CB 0.588 63.819 63.200 0.052 0.000 0.853 353 S HN 0.374 nan 8.310 nan 0.000 0.505 354 R N 1.795 122.288 120.500 -0.013 0.000 2.740 354 R HA 0.393 4.713 4.340 -0.033 0.000 0.273 354 R C -3.055 173.222 176.300 -0.040 0.000 0.998 354 R CA -2.186 53.909 56.100 -0.009 0.000 0.900 354 R CB 1.527 31.824 30.300 -0.004 0.000 1.223 354 R HN 0.287 nan 8.270 nan 0.000 0.466 355 P HA 0.103 nan 4.420 nan 0.000 0.256 355 P C 0.632 177.901 177.300 -0.051 0.000 1.689 355 P CA -0.077 63.006 63.100 -0.029 0.000 1.124 355 P CB 0.579 32.307 31.700 0.046 0.000 1.766 356 G N 3.346 112.063 108.800 -0.139 0.000 2.475 356 G HA2 -0.318 3.622 3.960 -0.033 0.000 0.220 356 G HA3 -0.318 3.622 3.960 -0.033 0.000 0.220 356 G C 1.484 176.339 174.900 -0.075 0.000 1.125 356 G CA 0.756 45.782 45.100 -0.124 0.000 0.755 356 G HN 0.462 nan 8.290 nan 0.000 0.565 357 A N 0.552 123.288 122.820 -0.140 0.000 1.986 357 A HA 0.018 4.318 4.320 -0.033 0.000 0.220 357 A C 2.390 179.995 177.584 0.034 0.000 1.171 357 A CA 1.369 53.330 52.037 -0.127 0.000 0.640 357 A CB -0.304 18.446 19.000 -0.418 0.000 0.811 357 A HN 0.410 nan 8.150 nan 0.000 0.451 358 L N -0.853 120.417 121.223 0.079 0.000 2.156 358 L HA -0.103 4.217 4.340 -0.033 0.000 0.208 358 L C 2.722 179.640 176.870 0.080 0.000 1.095 358 L CA 1.235 56.132 54.840 0.096 0.000 0.770 358 L CB -0.537 41.579 42.059 0.096 0.000 0.914 358 L HN 0.293 nan 8.230 nan 0.000 0.439 359 S N 0.433 116.183 115.700 0.084 0.000 2.382 359 S HA -0.155 4.295 4.470 -0.033 0.000 0.228 359 S C 2.274 176.957 174.600 0.139 0.000 1.027 359 S CA 1.188 59.462 58.200 0.122 0.000 0.991 359 S CB -0.270 63.009 63.200 0.131 0.000 0.823 359 S HN 0.490 nan 8.310 nan 0.000 0.469 360 A N 1.769 124.650 122.820 0.101 0.000 1.908 360 A HA -0.166 4.135 4.320 -0.033 0.000 0.218 360 A C 2.474 180.025 177.584 -0.054 0.000 1.181 360 A CA 2.277 54.271 52.037 -0.072 0.000 0.627 360 A CB -1.527 17.445 19.000 -0.046 0.000 0.818 360 A HN 0.650 nan 8.150 nan 0.000 0.445 361 T N -2.293 112.251 114.554 -0.017 0.000 2.867 361 T HA 0.091 4.421 4.350 -0.033 0.000 0.268 361 T C 1.902 176.615 174.700 0.022 0.000 1.057 361 T CA 1.700 63.770 62.100 -0.051 0.000 1.136 361 T CB -0.532 68.309 68.868 -0.045 0.000 0.874 361 T HN 0.569 nan 8.240 nan 0.000 0.466 362 A N 0.595 123.465 122.820 0.084 0.000 1.873 362 A HA 0.049 4.349 4.320 -0.033 0.000 0.215 362 A C 2.070 179.764 177.584 0.182 0.000 1.186 362 A CA 1.417 53.525 52.037 0.118 0.000 0.616 362 A CB -1.509 17.564 19.000 0.121 0.000 0.823 362 A HN 0.753 nan 8.150 nan 0.000 0.442 363 W N 0.718 122.011 121.300 -0.011 0.000 2.333 363 W HA -0.195 4.445 4.660 -0.033 0.000 0.316 363 W C 2.477 178.981 176.519 -0.026 0.000 1.215 363 W CA 2.619 59.950 57.345 -0.023 0.000 1.278 363 W CB -0.283 29.078 29.460 -0.165 0.000 1.154 363 W HN 0.355 nan 8.180 nan 0.000 0.486 364 A N 0.501 123.382 122.820 0.101 0.000 1.902 364 A HA -0.066 4.235 4.320 -0.033 0.000 0.217 364 A C 2.074 179.739 177.584 0.134 0.000 1.181 364 A CA 2.613 54.654 52.037 0.006 0.000 0.623 364 A CB -1.543 17.408 19.000 -0.082 0.000 0.818 364 A HN 0.437 nan 8.150 nan 0.000 0.443 365 A N -0.394 122.517 122.820 0.152 0.000 1.858 365 A HA -0.138 4.163 4.320 -0.033 0.000 0.216 365 A C 2.279 179.968 177.584 0.176 0.000 1.190 365 A CA 1.886 54.081 52.037 0.262 0.000 0.617 365 A CB -0.594 18.570 19.000 0.273 0.000 0.827 365 A HN 0.527 nan 8.150 nan 0.000 0.443 366 M N -0.540 119.161 119.600 0.168 0.000 2.080 366 M HA -0.144 4.316 4.480 -0.033 0.000 0.260 366 M C 2.137 178.476 176.300 0.066 0.000 1.068 366 M CA 1.523 56.972 55.300 0.249 0.000 1.109 366 M CB -0.566 32.205 32.600 0.285 0.000 1.342 366 M HN 0.359 nan 8.290 nan 0.000 0.405 367 L N -0.244 120.900 121.223 -0.132 0.000 2.131 367 L HA -0.167 4.153 4.340 -0.033 0.000 0.210 367 L C 2.721 179.501 176.870 -0.151 0.000 1.092 367 L CA 1.479 56.185 54.840 -0.224 0.000 0.759 367 L CB -0.781 40.959 42.059 -0.531 0.000 0.903 367 L HN 0.441 nan 8.230 nan 0.000 0.435 368 S N -0.816 114.820 115.700 -0.107 0.000 2.489 368 S HA -0.026 4.424 4.470 -0.033 0.000 0.228 368 S C 1.763 176.255 174.600 -0.180 0.000 0.995 368 S CA 0.428 58.529 58.200 -0.164 0.000 0.934 368 S CB -0.119 62.938 63.200 -0.238 0.000 0.771 368 S HN 0.338 nan 8.310 nan 0.000 0.522 369 L N 0.962 122.067 121.223 -0.196 0.000 2.189 369 L HA 0.367 4.687 4.340 -0.033 0.000 0.199 369 L C 1.647 178.356 176.870 -0.269 0.000 1.074 369 L CA 0.634 55.269 54.840 -0.343 0.000 0.783 369 L CB -1.107 40.498 42.059 -0.758 0.000 0.955 369 L HN 0.601 nan 8.230 nan 0.000 0.460 370 G N 0.180 108.897 108.800 -0.137 0.000 2.894 370 G HA2 -0.300 3.640 3.960 -0.033 0.000 0.247 370 G HA3 -0.300 3.640 3.960 -0.033 0.000 0.247 370 G C 0.399 175.284 174.900 -0.026 0.000 1.442 370 G CA 0.269 45.363 45.100 -0.009 0.000 0.897 370 G HN 0.355 nan 8.290 nan 0.000 0.550 371 E N 0.176 120.398 120.200 0.037 0.000 2.085 371 E HA -0.153 4.178 4.350 -0.033 0.000 0.194 371 E C 2.363 178.811 176.600 -0.252 0.000 0.994 371 E CA 1.691 58.040 56.400 -0.085 0.000 0.801 371 E CB -0.063 29.756 29.700 0.198 0.000 0.743 371 E HN 0.732 nan 8.360 nan 0.000 0.453 372 E N 0.031 120.154 120.200 -0.128 0.000 2.110 372 E HA -0.138 4.192 4.350 -0.033 0.000 0.193 372 E C 2.224 178.706 176.600 -0.196 0.000 0.988 372 E CA 0.882 57.206 56.400 -0.126 0.000 0.804 372 E CB -0.188 29.466 29.700 -0.077 0.000 0.745 372 E HN 0.320 nan 8.360 nan 0.000 0.458 373 G N 0.247 108.895 108.800 -0.254 0.000 2.402 373 G HA2 -0.243 3.697 3.960 -0.033 0.000 0.216 373 G HA3 -0.243 3.697 3.960 -0.033 0.000 0.216 373 G C 1.180 175.860 174.900 -0.367 0.000 1.162 373 G CA 0.537 45.450 45.100 -0.312 0.000 0.777 373 G HN 0.248 nan 8.290 nan 0.000 0.539 374 Y N -0.449 119.601 120.300 -0.418 0.000 2.293 374 Y HA 0.029 4.559 4.550 -0.032 0.000 0.291 374 Y C 2.600 178.081 175.900 -0.699 0.000 1.137 374 Y CA 0.322 58.040 58.100 -0.636 0.000 1.202 374 Y CB -0.087 37.630 38.460 -1.239 0.000 0.990 374 Y HN 0.176 nan 8.280 nan 0.000 0.537 375 L N 0.486 121.404 121.223 -0.508 0.000 2.017 375 L HA -0.233 4.088 4.340 -0.033 0.000 0.208 375 L C 1.893 178.713 176.870 -0.082 0.000 1.073 375 L CA 2.134 56.871 54.840 -0.173 0.000 0.745 375 L CB -0.663 41.357 42.059 -0.065 0.000 0.894 375 L HN 0.177 nan 8.230 nan 0.000 0.432 376 D N -1.109 119.222 120.400 -0.115 0.000 2.117 376 D HA -0.161 4.459 4.640 -0.033 0.000 0.198 376 D C 2.139 178.387 176.300 -0.086 0.000 0.982 376 D CA 1.260 55.209 54.000 -0.086 0.000 0.828 376 D CB 0.010 40.749 40.800 -0.103 0.000 0.967 376 D HN 0.392 nan 8.370 nan 0.000 0.464 377 A N -0.533 122.226 122.820 -0.102 0.000 1.883 377 A HA -0.175 4.125 4.320 -0.033 0.000 0.217 377 A C 2.380 179.947 177.584 -0.028 0.000 1.186 377 A CA 2.301 54.294 52.037 -0.073 0.000 0.624 377 A CB -1.148 17.863 19.000 0.018 0.000 0.822 377 A HN 0.330 nan 8.150 nan 0.000 0.444 378 T N -0.893 113.647 114.554 -0.023 0.000 2.746 378 T HA -0.137 4.194 4.350 -0.033 0.000 0.267 378 T C 2.043 176.680 174.700 -0.106 0.000 1.039 378 T CA 1.472 63.519 62.100 -0.089 0.000 1.142 378 T CB -0.228 68.626 68.868 -0.022 0.000 0.866 378 T HN 0.567 nan 8.240 nan 0.000 0.444 379 R N 0.958 121.435 120.500 -0.038 0.000 2.083 379 R HA -0.070 4.250 4.340 -0.033 0.000 0.237 379 R C 2.569 178.860 176.300 -0.015 0.000 1.137 379 R CA 1.431 57.531 56.100 0.000 0.000 0.951 379 R CB -0.063 30.255 30.300 0.030 0.000 0.851 379 R HN 0.315 nan 8.270 nan 0.000 0.434 380 R N -0.096 120.386 120.500 -0.031 0.000 2.096 380 R HA -0.088 4.232 4.340 -0.033 0.000 0.235 380 R C 2.343 178.631 176.300 -0.019 0.000 1.127 380 R CA 1.687 57.773 56.100 -0.025 0.000 0.968 380 R CB -0.330 29.942 30.300 -0.047 0.000 0.861 380 R HN 0.302 nan 8.270 nan 0.000 0.440 381 I N 0.660 121.203 120.570 -0.045 0.000 2.202 381 I HA -0.259 3.892 4.170 -0.033 0.000 0.242 381 I C 2.130 178.216 176.117 -0.051 0.000 1.091 381 I CA 1.226 62.505 61.300 -0.035 0.000 1.368 381 I CB -0.153 37.789 38.000 -0.097 0.000 1.058 381 I HN 0.121 nan 8.210 nan 0.000 0.410 382 L N -0.043 121.098 121.223 -0.137 0.000 2.141 382 L HA -0.224 4.097 4.340 -0.033 0.000 0.209 382 L C 2.609 179.474 176.870 -0.008 0.000 1.094 382 L CA 1.201 55.940 54.840 -0.168 0.000 0.763 382 L CB -0.534 41.221 42.059 -0.506 0.000 0.908 382 L HN 0.348 nan 8.230 nan 0.000 0.437 383 Q N 0.039 119.857 119.800 0.029 0.000 2.084 383 Q HA -0.204 4.116 4.340 -0.033 0.000 0.202 383 Q C 2.326 178.356 176.000 0.050 0.000 0.978 383 Q CA 1.800 57.644 55.803 0.068 0.000 0.844 383 Q CB -0.051 28.720 28.738 0.054 0.000 0.898 383 Q HN 0.514 nan 8.270 nan 0.000 0.426 384 A N 0.432 123.274 122.820 0.036 0.000 1.930 384 A HA -0.077 4.224 4.320 -0.033 0.000 0.217 384 A C 2.229 179.826 177.584 0.021 0.000 1.175 384 A CA 1.492 53.550 52.037 0.035 0.000 0.627 384 A CB -0.885 18.146 19.000 0.051 0.000 0.815 384 A HN 0.526 nan 8.150 nan 0.000 0.443 385 A N 0.229 123.066 122.820 0.029 0.000 1.902 385 A HA -0.195 4.105 4.320 -0.033 0.000 0.217 385 A C 1.788 179.387 177.584 0.024 0.000 1.181 385 A CA 1.873 53.922 52.037 0.022 0.000 0.623 385 A CB -0.610 18.429 19.000 0.066 0.000 0.818 385 A HN 0.464 nan 8.150 nan 0.000 0.443 386 D N -0.686 119.747 120.400 0.055 0.000 2.092 386 D HA -0.179 4.441 4.640 -0.033 0.000 0.193 386 D C 2.091 178.417 176.300 0.043 0.000 0.994 386 D CA 1.388 55.429 54.000 0.069 0.000 0.828 386 D CB -0.391 40.472 40.800 0.106 0.000 0.963 386 D HN 0.462 nan 8.370 nan 0.000 0.450 387 R N 0.420 120.943 120.500 0.039 0.000 2.083 387 R HA -0.110 4.210 4.340 -0.033 0.000 0.237 387 R C 2.527 178.843 176.300 0.027 0.000 1.137 387 R CA 0.831 56.952 56.100 0.034 0.000 0.951 387 R CB -0.540 29.782 30.300 0.037 0.000 0.851 387 R HN 0.204 nan 8.270 nan 0.000 0.434 388 L N 1.015 122.243 121.223 0.008 0.000 2.056 388 L HA -0.160 4.161 4.340 -0.033 0.000 0.207 388 L C 2.157 179.030 176.870 0.004 0.000 1.078 388 L CA 1.601 56.437 54.840 -0.006 0.000 0.749 388 L CB -0.148 41.844 42.059 -0.112 0.000 0.901 388 L HN 0.112 nan 8.230 nan 0.000 0.433 389 K N -0.249 120.144 120.400 -0.011 0.000 2.057 389 K HA -0.149 4.151 4.320 -0.033 0.000 0.207 389 K C 2.111 178.711 176.600 -0.000 0.000 1.049 389 K CA 1.302 57.580 56.287 -0.014 0.000 0.931 389 K CB -0.312 32.178 32.500 -0.016 0.000 0.714 389 K HN 0.470 nan 8.250 nan 0.000 0.440 390 A N 1.220 124.047 122.820 0.011 0.000 1.902 390 A HA -0.109 4.191 4.320 -0.033 0.000 0.217 390 A C 2.407 180.000 177.584 0.015 0.000 1.181 390 A CA 1.970 54.015 52.037 0.012 0.000 0.623 390 A CB -1.187 17.824 19.000 0.018 0.000 0.818 390 A HN 0.438 nan 8.150 nan 0.000 0.443 391 G N -0.603 108.213 108.800 0.027 0.000 2.418 391 G HA2 -0.119 3.821 3.960 -0.033 0.000 0.217 391 G HA3 -0.119 3.821 3.960 -0.033 0.000 0.217 391 G C 1.509 176.426 174.900 0.028 0.000 1.158 391 G CA 1.263 46.384 45.100 0.034 0.000 0.771 391 G HN 0.324 nan 8.290 nan 0.000 0.545 392 V N 0.768 120.703 119.914 0.035 0.000 2.358 392 V HA -0.146 3.955 4.120 -0.033 0.000 0.246 392 V C 2.881 178.969 176.094 -0.011 0.000 1.047 392 V CA 1.842 64.153 62.300 0.019 0.000 1.035 392 V CB -0.457 31.375 31.823 0.014 0.000 0.658 392 V HN 0.324 nan 8.190 nan 0.000 0.452 393 R N 0.263 120.755 120.500 -0.014 0.000 2.193 393 R HA -0.078 4.243 4.340 -0.033 0.000 0.229 393 R C 2.235 178.527 176.300 -0.014 0.000 1.110 393 R CA 1.293 57.381 56.100 -0.020 0.000 0.988 393 R CB -0.437 29.853 30.300 -0.017 0.000 0.871 393 R HN 0.543 nan 8.270 nan 0.000 0.458 394 A N 1.059 123.875 122.820 -0.007 0.000 2.067 394 A HA 0.070 4.370 4.320 -0.033 0.000 0.217 394 A C 1.093 178.670 177.584 -0.010 0.000 1.156 394 A CA 0.258 52.291 52.037 -0.006 0.000 0.683 394 A CB 0.041 19.041 19.000 0.000 0.000 0.808 394 A HN 0.085 nan 8.150 nan 0.000 0.455 395 I N 1.663 122.225 120.570 -0.013 0.000 2.396 395 I HA 0.185 4.336 4.170 -0.033 0.000 0.289 395 I C -2.389 173.715 176.117 -0.022 0.000 1.056 395 I CA -2.029 59.260 61.300 -0.018 0.000 1.365 395 I CB 1.122 39.109 38.000 -0.022 0.000 1.407 395 I HN 0.028 nan 8.210 nan 0.000 0.509 396 P HA 0.129 nan 4.420 nan 0.000 0.271 396 P C 0.169 177.454 177.300 -0.025 0.000 1.216 396 P CA 0.214 63.301 63.100 -0.022 0.000 0.771 396 P CB 0.931 32.620 31.700 -0.020 0.000 0.864 397 S N -0.881 114.803 115.700 -0.027 0.000 2.488 397 S HA -0.123 4.328 4.470 -0.033 0.000 0.258 397 S C 0.175 174.752 174.600 -0.039 0.000 1.281 397 S CA 0.579 58.761 58.200 -0.030 0.000 1.334 397 S CB -1.813 61.372 63.200 -0.025 0.000 1.647 397 S HN 0.377 nan 8.310 nan 0.000 0.635 398 L N 1.970 123.168 121.223 -0.042 0.000 2.334 398 L HA 0.673 4.993 4.340 -0.033 0.000 0.275 398 L C 0.176 177.002 176.870 -0.073 0.000 1.036 398 L CA -0.600 54.204 54.840 -0.061 0.000 0.807 398 L CB 1.571 43.599 42.059 -0.052 0.000 1.231 398 L HN 0.259 nan 8.230 nan 0.000 0.438 399 K N 1.592 121.929 120.400 -0.105 0.000 2.509 399 K HA 0.687 4.987 4.320 -0.033 0.000 0.266 399 K C -1.348 175.156 176.600 -0.159 0.000 0.987 399 K CA -0.868 55.354 56.287 -0.108 0.000 0.868 399 K CB 2.292 34.739 32.500 -0.089 0.000 1.421 399 K HN 0.369 nan 8.250 nan 0.000 0.444 400 I N 2.252 122.733 120.570 -0.148 0.000 2.392 400 I HA 0.223 4.373 4.170 -0.033 0.000 0.295 400 I C -0.305 175.677 176.117 -0.224 0.000 0.985 400 I CA -1.186 59.999 61.300 -0.192 0.000 1.221 400 I CB 1.389 39.301 38.000 -0.146 0.000 1.366 400 I HN 0.381 nan 8.210 nan 0.000 0.467 401 L N 6.484 127.491 121.223 -0.360 0.000 2.369 401 L HA 0.393 4.714 4.340 -0.033 0.000 0.279 401 L C 1.088 177.726 176.870 -0.386 0.000 1.108 401 L CA 0.066 54.548 54.840 -0.597 0.000 0.852 401 L CB -0.205 41.156 42.059 -1.163 0.000 1.169 401 L HN 0.978 nan 8.230 nan 0.000 0.452 402 G N 3.668 112.403 108.800 -0.109 0.000 2.569 402 G HA2 -0.325 3.615 3.960 -0.033 0.000 0.259 402 G HA3 -0.325 3.615 3.960 -0.033 0.000 0.259 402 G C -0.242 174.639 174.900 -0.032 0.000 1.263 402 G CA 0.173 45.291 45.100 0.029 0.000 0.928 402 G HN 0.762 nan 8.290 nan 0.000 0.572 403 D N 1.522 121.911 120.400 -0.019 0.000 2.607 403 D HA 0.476 5.097 4.640 -0.033 0.000 0.318 403 D C -1.581 174.698 176.300 -0.035 0.000 1.212 403 D CA -0.900 53.087 54.000 -0.022 0.000 0.861 403 D CB 0.462 41.263 40.800 0.001 0.000 1.064 403 D HN 0.433 nan 8.370 nan 0.000 0.500 404 P HA 0.156 nan 4.420 nan 0.000 0.277 404 P C 0.799 178.061 177.300 -0.064 0.000 1.240 404 P CA -0.496 62.532 63.100 -0.119 0.000 0.798 404 P CB 2.067 33.648 31.700 -0.199 0.000 0.979 405 L N 0.713 121.916 121.223 -0.032 0.000 2.202 405 L HA 0.078 4.399 4.340 -0.033 0.000 0.205 405 L C 1.701 178.694 176.870 0.204 0.000 1.083 405 L CA 1.205 56.115 54.840 0.117 0.000 0.790 405 L CB -0.262 41.937 42.059 0.233 0.000 0.942 405 L HN 0.681 nan 8.230 nan 0.000 0.452 406 W N -3.540 117.665 121.300 -0.158 0.000 1.425 406 W HA 0.362 5.005 4.660 -0.028 0.000 0.185 406 W C -0.858 175.567 176.519 -0.157 0.000 0.771 406 W CA -0.366 56.887 57.345 -0.154 0.000 0.826 406 W CB 0.042 29.402 29.460 -0.167 0.000 0.831 406 W HN -0.405 nan 8.180 nan 0.000 0.503 407 V N 5.291 124.693 119.914 -0.853 0.000 2.318 407 V HA 0.319 4.420 4.120 -0.033 0.000 0.271 407 V C -0.147 175.630 176.094 -0.529 0.000 1.030 407 V CA -0.512 61.338 62.300 -0.750 0.000 0.844 407 V CB 0.761 32.019 31.823 -0.941 0.000 1.015 407 V HN -0.026 nan 8.190 nan 0.000 0.460 408 I N 4.538 124.864 120.570 -0.408 0.000 2.355 408 I HA 0.579 4.729 4.170 -0.033 0.000 0.288 408 I C 0.493 176.463 176.117 -0.245 0.000 0.999 408 I CA -0.635 60.495 61.300 -0.283 0.000 1.163 408 I CB 1.358 39.224 38.000 -0.223 0.000 1.316 408 I HN 0.592 nan 8.210 nan 0.000 0.454 409 A N 6.798 129.482 122.820 -0.227 0.000 2.260 409 A HA 0.607 4.907 4.320 -0.033 0.000 0.308 409 A C -0.226 177.142 177.584 -0.360 0.000 1.254 409 A CA -0.516 51.393 52.037 -0.214 0.000 0.874 409 A CB 1.079 20.040 19.000 -0.065 0.000 1.153 409 A HN 0.643 nan 8.150 nan 0.000 0.527 410 V N 1.908 121.476 119.914 -0.577 0.000 2.513 410 V HA 0.933 5.034 4.120 -0.033 0.000 0.299 410 V C -0.012 175.751 176.094 -0.551 0.000 1.035 410 V CA 0.219 62.158 62.300 -0.602 0.000 0.889 410 V CB 1.184 32.606 31.823 -0.669 0.000 0.988 410 V HN 1.673 nan 8.190 nan 0.000 0.440 411 A N 4.137 126.751 122.820 -0.343 0.000 2.530 411 A HA 0.946 5.246 4.320 -0.033 0.000 0.288 411 A C -0.510 176.975 177.584 -0.165 0.000 1.172 411 A CA -0.298 51.592 52.037 -0.246 0.000 0.733 411 A CB 2.028 20.895 19.000 -0.220 0.000 1.320 411 A HN 1.647 nan 8.150 nan 0.000 0.419 412 S N -0.801 114.823 115.700 -0.127 0.000 2.619 412 S HA 0.405 4.856 4.470 -0.033 0.000 0.280 412 S C -0.593 173.965 174.600 -0.070 0.000 1.150 412 S CA -0.568 57.581 58.200 -0.085 0.000 0.978 412 S CB 1.146 64.309 63.200 -0.062 0.000 1.041 412 S HN 0.564 nan 8.310 nan 0.000 0.485 413 D N 3.225 123.594 120.400 -0.053 0.000 2.234 413 D HA -0.012 4.609 4.640 -0.033 0.000 0.205 413 D C 0.884 177.166 176.300 -0.030 0.000 0.962 413 D CA 1.143 55.120 54.000 -0.038 0.000 0.855 413 D CB 0.397 41.179 40.800 -0.030 0.000 0.951 413 D HN 0.652 nan 8.370 nan 0.000 0.500 414 E N -0.313 119.870 120.200 -0.030 0.000 2.340 414 E HA 0.221 4.551 4.350 -0.033 0.000 0.198 414 E C 0.373 176.962 176.600 -0.017 0.000 0.961 414 E CA 0.205 56.593 56.400 -0.021 0.000 0.905 414 E CB 0.737 30.425 29.700 -0.020 0.000 0.884 414 E HN 0.128 nan 8.360 nan 0.000 0.491 415 L N 0.931 122.141 121.223 -0.022 0.000 2.341 415 L HA 0.404 4.724 4.340 -0.033 0.000 0.267 415 L C -0.192 176.665 176.870 -0.022 0.000 1.009 415 L CA -1.345 53.487 54.840 -0.013 0.000 0.819 415 L CB 1.208 43.262 42.059 -0.008 0.000 1.323 415 L HN -0.091 nan 8.230 nan 0.000 0.425 416 N N 1.670 120.369 118.700 -0.002 0.000 2.412 416 N HA -0.046 4.675 4.740 -0.033 0.000 0.279 416 N C 0.641 176.138 175.510 -0.020 0.000 1.287 416 N CA 0.231 53.279 53.050 -0.004 0.000 0.948 416 N CB 0.540 39.061 38.487 0.058 0.000 1.255 416 N HN 0.618 nan 8.380 nan 0.000 0.485 417 I N 5.050 125.550 120.570 -0.118 0.000 2.454 417 I HA -0.227 3.924 4.170 -0.033 0.000 0.254 417 I C 0.861 176.974 176.117 -0.006 0.000 1.156 417 I CA 1.367 62.616 61.300 -0.085 0.000 1.433 417 I CB -0.242 37.647 38.000 -0.184 0.000 1.082 417 I HN 0.524 nan 8.210 nan 0.000 0.432 418 Y N -0.269 120.068 120.300 0.062 0.000 2.293 418 Y HA -0.205 4.328 4.550 -0.029 0.000 0.291 418 Y C 2.615 178.541 175.900 0.043 0.000 1.137 418 Y CA 1.384 59.509 58.100 0.042 0.000 1.202 418 Y CB -1.055 37.458 38.460 0.088 0.000 0.990 418 Y HN 0.276 nan 8.280 nan 0.000 0.537 419 Q N 0.132 120.043 119.800 0.186 0.000 2.172 419 Q HA -0.071 4.249 4.340 -0.033 0.000 0.200 419 Q C 2.168 178.203 176.000 0.059 0.000 0.964 419 Q CA 1.196 57.068 55.803 0.114 0.000 0.855 419 Q CB -0.442 28.353 28.738 0.096 0.000 0.918 419 Q HN 0.296 nan 8.270 nan 0.000 0.444 420 V N 0.655 120.596 119.914 0.046 0.000 2.343 420 V HA -0.286 3.814 4.120 -0.033 0.000 0.247 420 V C 2.334 178.367 176.094 -0.101 0.000 1.051 420 V CA 2.089 64.389 62.300 -0.001 0.000 1.036 420 V CB -0.614 31.240 31.823 0.052 0.000 0.654 420 V HN 0.544 nan 8.190 nan 0.000 0.451 421 M N -0.050 119.484 119.600 -0.110 0.000 2.117 421 M HA -0.206 4.255 4.480 -0.033 0.000 0.262 421 M C 2.190 178.427 176.300 -0.106 0.000 1.065 421 M CA 2.256 57.396 55.300 -0.267 0.000 1.114 421 M CB -0.138 32.363 32.600 -0.166 0.000 1.361 421 M HN 0.362 nan 8.290 nan 0.000 0.408 422 E N 0.601 120.804 120.200 0.005 0.000 2.110 422 E HA -0.208 4.123 4.350 -0.033 0.000 0.193 422 E C 1.746 178.358 176.600 0.020 0.000 0.988 422 E CA 1.613 58.038 56.400 0.041 0.000 0.804 422 E CB -0.108 29.636 29.700 0.072 0.000 0.745 422 E HN 0.492 nan 8.360 nan 0.000 0.458 423 E N -0.273 119.926 120.200 -0.001 0.000 2.110 423 E HA -0.158 4.172 4.350 -0.033 0.000 0.193 423 E C 1.971 178.573 176.600 0.004 0.000 0.988 423 E CA 0.996 57.397 56.400 0.001 0.000 0.804 423 E CB -0.221 29.474 29.700 -0.008 0.000 0.745 423 E HN 0.403 nan 8.360 nan 0.000 0.458 424 M N 0.209 119.779 119.600 -0.049 0.000 2.132 424 M HA -0.056 4.404 4.480 -0.033 0.000 0.263 424 M C 2.384 178.800 176.300 0.194 0.000 1.065 424 M CA 1.158 56.465 55.300 0.012 0.000 1.122 424 M CB -1.164 31.291 32.600 -0.242 0.000 1.365 424 M HN 0.024 nan 8.290 nan 0.000 0.411 425 A N 0.380 123.262 122.820 0.104 0.000 1.978 425 A HA -0.038 4.263 4.320 -0.033 0.000 0.220 425 A C 2.381 180.008 177.584 0.073 0.000 1.170 425 A CA 1.915 54.020 52.037 0.114 0.000 0.636 425 A CB -1.415 17.634 19.000 0.082 0.000 0.810 425 A HN 0.547 nan 8.150 nan 0.000 0.448 426 G N -1.053 107.782 108.800 0.058 0.000 2.509 426 G HA2 -0.125 3.815 3.960 -0.033 0.000 0.218 426 G HA3 -0.125 3.815 3.960 -0.033 0.000 0.218 426 G C 1.385 176.304 174.900 0.031 0.000 1.124 426 G CA 0.391 45.509 45.100 0.030 0.000 0.776 426 G HN 0.433 nan 8.290 nan 0.000 0.547 427 R N -0.072 120.486 120.500 0.097 0.000 2.334 427 R HA 0.214 4.534 4.340 -0.033 0.000 0.216 427 R C 1.610 177.893 176.300 -0.028 0.000 0.905 427 R CA 0.544 56.713 56.100 0.115 0.000 1.064 427 R CB 0.101 30.575 30.300 0.289 0.000 1.046 427 R HN 0.396 nan 8.270 nan 0.000 0.508 428 G N 0.267 109.005 108.800 -0.103 0.000 2.179 428 G HA2 -0.213 3.728 3.960 -0.033 0.000 0.220 428 G HA3 -0.213 3.728 3.960 -0.033 0.000 0.220 428 G C -0.455 174.291 174.900 -0.256 0.000 0.990 428 G CA -0.448 44.410 45.100 -0.403 0.000 0.646 428 G HN 0.258 nan 8.290 nan 0.000 0.517 429 W N 1.924 123.313 121.300 0.148 0.000 2.266 429 W HA 0.691 5.334 4.660 -0.028 0.000 0.317 429 W C 0.703 177.307 176.519 0.142 0.000 1.310 429 W CA -0.571 56.922 57.345 0.247 0.000 1.207 429 W CB 0.599 30.177 29.460 0.198 0.000 1.199 429 W HN -0.090 nan 8.180 nan 0.000 0.544 430 R N 5.091 125.836 120.500 0.408 0.000 2.332 430 R HA 0.394 4.715 4.340 -0.033 0.000 0.306 430 R C -0.862 175.614 176.300 0.293 0.000 1.117 430 R CA -0.567 55.700 56.100 0.279 0.000 1.108 430 R CB -0.174 30.262 30.300 0.225 0.000 1.126 430 R HN 0.512 nan 8.270 nan 0.000 0.548 431 L N 0.711 122.072 121.223 0.231 0.000 2.332 431 L HA 0.449 4.769 4.340 -0.033 0.000 0.269 431 L C 0.727 177.682 176.870 0.142 0.000 1.016 431 L CA -0.821 54.141 54.840 0.204 0.000 0.809 431 L CB 1.282 43.405 42.059 0.107 0.000 1.280 431 L HN 0.376 nan 8.230 nan 0.000 0.447 432 N N 0.034 118.801 118.700 0.113 0.000 2.426 432 N HA 0.288 5.008 4.740 -0.033 0.000 0.275 432 N C -0.566 174.890 175.510 -0.089 0.000 1.019 432 N CA -0.315 52.729 53.050 -0.010 0.000 0.941 432 N CB 1.642 40.032 38.487 -0.163 0.000 1.123 432 N HN 0.769 nan 8.380 nan 0.000 0.486 433 G N 3.671 112.369 108.800 -0.170 0.000 2.339 433 G HA2 0.473 4.413 3.960 -0.033 0.000 0.287 433 G HA3 0.473 4.413 3.960 -0.033 0.000 0.287 433 G C -0.117 174.687 174.900 -0.159 0.000 1.163 433 G CA -0.372 44.517 45.100 -0.352 0.000 0.872 433 G HN 0.491 nan 8.290 nan 0.000 0.464 434 L N 1.945 123.138 121.223 -0.050 0.000 2.313 434 L HA 0.679 4.999 4.340 -0.033 0.000 0.268 434 L C 0.478 177.406 176.870 0.096 0.000 1.010 434 L CA -1.214 53.597 54.840 -0.049 0.000 0.814 434 L CB 2.101 44.154 42.059 -0.010 0.000 1.304 434 L HN 0.787 nan 8.230 nan 0.000 0.441 435 H N -0.959 118.214 119.070 0.172 0.000 2.943 435 H HA 0.527 5.062 4.556 -0.035 0.000 0.323 435 H C -0.777 174.639 175.328 0.147 0.000 1.296 435 H CA -1.199 54.963 56.048 0.191 0.000 1.155 435 H CB 1.405 31.298 29.762 0.218 0.000 1.882 435 H HN 0.432 nan 8.280 nan 0.000 0.553 436 R N 0.118 120.811 120.500 0.321 0.000 3.205 436 R HA -0.115 4.205 4.340 -0.033 0.000 0.249 436 R C -2.562 173.890 176.300 0.253 0.000 0.937 436 R CA 0.223 56.453 56.100 0.217 0.000 0.641 436 R CB -1.879 28.538 30.300 0.195 0.000 1.114 436 R HN 0.521 nan 8.270 nan 0.000 0.451 437 P HA 0.413 nan 4.420 nan 0.000 0.286 437 P C -2.635 174.731 177.300 0.110 0.000 1.292 437 P CA -2.283 60.894 63.100 0.129 0.000 0.842 437 P CB 0.500 32.241 31.700 0.068 0.000 1.207 438 P HA 0.356 nan 4.420 nan 0.000 0.264 438 P C -0.815 176.366 177.300 -0.198 0.000 1.193 438 P CA 0.720 63.753 63.100 -0.112 0.000 0.763 438 P CB 0.037 31.520 31.700 -0.362 0.000 0.810 439 A N 2.841 125.559 122.820 -0.171 0.000 2.515 439 A HA 0.722 5.023 4.320 -0.033 0.000 0.292 439 A C -1.616 175.943 177.584 -0.042 0.000 1.065 439 A CA -0.615 51.320 52.037 -0.170 0.000 0.641 439 A CB 0.667 19.571 19.000 -0.161 0.000 1.306 439 A HN 0.431 nan 8.150 nan 0.000 0.441 440 F N -0.300 119.595 119.950 -0.093 0.000 2.579 440 F HA 0.904 5.417 4.527 -0.023 0.000 0.324 440 F C -0.279 175.520 175.800 -0.002 0.000 1.058 440 F CA -0.399 57.557 58.000 -0.073 0.000 0.944 440 F CB 1.252 40.219 39.000 -0.056 0.000 1.245 440 F HN 0.951 nan 8.300 nan 0.000 0.477 441 H N 0.130 119.268 119.070 0.114 0.000 2.865 441 H HA 0.808 5.343 4.556 -0.035 0.000 0.372 441 H C -2.124 173.260 175.328 0.092 0.000 1.173 441 H CA -1.418 54.610 56.048 -0.032 0.000 1.147 441 H CB 2.233 31.879 29.762 -0.194 0.000 1.805 441 H HN 0.849 nan 8.280 nan 0.000 0.553 442 V N 2.322 122.351 119.914 0.191 0.000 2.443 442 V HA 0.615 4.716 4.120 -0.033 0.000 0.293 442 V C -0.599 175.385 176.094 -0.183 0.000 1.021 442 V CA -0.250 62.082 62.300 0.053 0.000 0.848 442 V CB 0.693 32.420 31.823 -0.161 0.000 0.998 442 V HN 0.996 nan 8.190 nan 0.000 0.424 443 A N 7.918 130.675 122.820 -0.104 0.000 2.316 443 A HA 0.680 4.980 4.320 -0.033 0.000 0.311 443 A C -0.236 177.447 177.584 0.164 0.000 1.339 443 A CA -0.416 51.580 52.037 -0.067 0.000 0.960 443 A CB -0.056 18.968 19.000 0.039 0.000 1.152 443 A HN 0.927 nan 8.150 nan 0.000 0.547 444 L N 2.997 124.342 121.223 0.204 0.000 2.416 444 L HA 0.358 4.678 4.340 -0.033 0.000 0.272 444 L C 1.237 178.484 176.870 0.629 0.000 1.161 444 L CA 0.186 55.241 54.840 0.358 0.000 0.845 444 L CB 0.799 42.979 42.059 0.202 0.000 1.119 444 L HN 0.890 nan 8.230 nan 0.000 0.464 445 T N -1.032 113.919 114.554 0.662 0.000 2.724 445 T HA 0.337 4.667 4.350 -0.033 0.000 0.274 445 T C 0.752 175.537 174.700 0.142 0.000 0.984 445 T CA -0.881 61.423 62.100 0.341 0.000 1.024 445 T CB 0.807 69.677 68.868 0.003 0.000 1.320 445 T HN 0.206 nan 8.240 nan 0.000 0.555 446 L N 0.565 121.809 121.223 0.034 0.000 2.191 446 L HA 0.095 4.416 4.340 -0.033 0.000 0.212 446 L C 2.792 179.581 176.870 -0.134 0.000 1.103 446 L CA 1.346 56.115 54.840 -0.119 0.000 0.769 446 L CB -1.299 40.532 42.059 -0.380 0.000 0.908 446 L HN 0.615 nan 8.230 nan 0.000 0.438 447 R N -0.679 119.703 120.500 -0.196 0.000 2.159 447 R HA -0.152 4.168 4.340 -0.033 0.000 0.237 447 R C 1.802 177.960 176.300 -0.238 0.000 1.131 447 R CA 1.198 57.158 56.100 -0.232 0.000 0.982 447 R CB -0.818 29.309 30.300 -0.288 0.000 0.868 447 R HN 0.584 nan 8.270 nan 0.000 0.453 448 H N -1.205 117.891 119.070 0.043 0.000 2.539 448 H HA 0.051 4.588 4.556 -0.031 0.000 0.267 448 H C 1.476 176.819 175.328 0.024 0.000 0.982 448 H CA 1.076 57.151 56.048 0.044 0.000 1.146 448 H CB 0.382 30.174 29.762 0.051 0.000 1.382 448 H HN 0.225 nan 8.280 nan 0.000 0.577 449 T N -2.024 112.571 114.554 0.069 0.000 3.107 449 T HA 0.027 4.357 4.350 -0.033 0.000 0.249 449 T C 0.731 175.438 174.700 0.012 0.000 1.096 449 T CA -0.242 61.879 62.100 0.035 0.000 1.012 449 T CB 0.264 69.129 68.868 -0.004 0.000 0.977 449 T HN 0.060 nan 8.240 nan 0.000 0.527 450 E N 2.892 123.096 120.200 0.005 0.000 2.404 450 E HA 0.252 4.582 4.350 -0.033 0.000 0.261 450 E C -2.466 174.143 176.600 0.015 0.000 1.074 450 E CA -2.582 53.817 56.400 -0.002 0.000 0.917 450 E CB 0.036 29.727 29.700 -0.014 0.000 0.965 450 E HN 0.215 nan 8.360 nan 0.000 0.433 451 P HA -0.032 nan 4.420 nan 0.000 0.260 451 P C 0.743 178.059 177.300 0.028 0.000 1.172 451 P CA 1.327 64.438 63.100 0.018 0.000 0.760 451 P CB 0.236 31.942 31.700 0.011 0.000 0.773 452 G N 1.714 110.539 108.800 0.043 0.000 2.253 452 G HA2 -0.328 3.613 3.960 -0.033 0.000 0.251 452 G HA3 -0.328 3.613 3.960 -0.033 0.000 0.251 452 G C 1.061 176.014 174.900 0.088 0.000 0.998 452 G CA 0.241 45.375 45.100 0.057 0.000 0.621 452 G HN 0.397 nan 8.290 nan 0.000 0.524 453 V N 0.595 120.564 119.914 0.092 0.000 2.343 453 V HA -0.187 3.913 4.120 -0.033 0.000 0.247 453 V C 2.885 179.127 176.094 0.248 0.000 1.051 453 V CA 2.270 64.662 62.300 0.154 0.000 1.036 453 V CB -0.625 31.288 31.823 0.149 0.000 0.654 453 V HN 0.371 nan 8.190 nan 0.000 0.451 454 V N 0.123 120.137 119.914 0.168 0.000 2.358 454 V HA -0.231 3.870 4.120 -0.033 0.000 0.246 454 V C 2.286 178.487 176.094 0.178 0.000 1.047 454 V CA 2.088 64.473 62.300 0.142 0.000 1.035 454 V CB -0.659 31.208 31.823 0.073 0.000 0.658 454 V HN 0.555 nan 8.190 nan 0.000 0.452 455 D N -0.273 120.212 120.400 0.142 0.000 2.117 455 D HA -0.182 4.438 4.640 -0.033 0.000 0.197 455 D C 2.275 178.668 176.300 0.154 0.000 0.987 455 D CA 1.321 55.395 54.000 0.123 0.000 0.829 455 D CB -0.251 40.602 40.800 0.089 0.000 0.961 455 D HN 0.356 nan 8.370 nan 0.000 0.460 456 R N -0.394 120.232 120.500 0.210 0.000 2.081 456 R HA -0.145 4.176 4.340 -0.033 0.000 0.235 456 R C 2.298 178.811 176.300 0.355 0.000 1.131 456 R CA 0.833 57.098 56.100 0.275 0.000 0.960 456 R CB -0.513 29.965 30.300 0.297 0.000 0.856 456 R HN 0.130 nan 8.270 nan 0.000 0.436 457 F N 1.294 121.365 119.950 0.201 0.000 2.069 457 F HA -0.217 4.289 4.527 -0.035 0.000 0.298 457 F C 1.800 177.475 175.800 -0.208 0.000 1.113 457 F CA 1.726 59.561 58.000 -0.275 0.000 1.214 457 F CB -0.274 38.417 39.000 -0.515 0.000 0.978 457 F HN -0.004 nan 8.300 nan 0.000 0.474 458 L N -0.222 121.027 121.223 0.044 0.000 2.056 458 L HA -0.175 4.146 4.340 -0.033 0.000 0.207 458 L C 2.800 179.617 176.870 -0.088 0.000 1.078 458 L CA 1.098 55.917 54.840 -0.036 0.000 0.749 458 L CB -1.199 40.907 42.059 0.078 0.000 0.901 458 L HN 0.263 nan 8.230 nan 0.000 0.433 459 A N -0.202 122.609 122.820 -0.016 0.000 1.933 459 A HA -0.231 4.070 4.320 -0.033 0.000 0.218 459 A C 1.914 179.476 177.584 -0.037 0.000 1.175 459 A CA 1.992 54.027 52.037 -0.004 0.000 0.628 459 A CB -0.476 18.552 19.000 0.046 0.000 0.814 459 A HN 0.336 nan 8.150 nan 0.000 0.444 460 D N -0.359 120.006 120.400 -0.059 0.000 2.144 460 D HA -0.081 4.539 4.640 -0.033 0.000 0.200 460 D C 1.886 178.058 176.300 -0.214 0.000 0.978 460 D CA 0.605 54.562 54.000 -0.072 0.000 0.833 460 D CB -0.242 40.585 40.800 0.045 0.000 0.961 460 D HN 0.377 nan 8.370 nan 0.000 0.470 461 L N 0.461 121.449 121.223 -0.391 0.000 2.072 461 L HA -0.180 4.141 4.340 -0.033 0.000 0.205 461 L C 2.259 179.023 176.870 -0.176 0.000 1.079 461 L CA 1.172 55.786 54.840 -0.376 0.000 0.752 461 L CB -0.138 41.616 42.059 -0.508 0.000 0.906 461 L HN 0.049 nan 8.230 nan 0.000 0.436 462 Q N -0.270 119.453 119.800 -0.129 0.000 2.061 462 Q HA -0.257 4.063 4.340 -0.033 0.000 0.204 462 Q C 1.726 177.696 176.000 -0.050 0.000 0.984 462 Q CA 2.072 57.835 55.803 -0.067 0.000 0.846 462 Q CB -0.094 28.618 28.738 -0.043 0.000 0.902 462 Q HN 0.481 nan 8.270 nan 0.000 0.421 463 D N 0.250 120.622 120.400 -0.047 0.000 2.117 463 D HA -0.129 4.491 4.640 -0.033 0.000 0.197 463 D C 1.761 178.047 176.300 -0.023 0.000 0.987 463 D CA 1.364 55.351 54.000 -0.023 0.000 0.829 463 D CB -0.311 40.486 40.800 -0.005 0.000 0.961 463 D HN 0.290 nan 8.370 nan 0.000 0.460 464 A N 0.516 123.305 122.820 -0.050 0.000 1.877 464 A HA -0.143 4.157 4.320 -0.033 0.000 0.216 464 A C 2.500 180.069 177.584 -0.024 0.000 1.186 464 A CA 1.328 53.339 52.037 -0.043 0.000 0.620 464 A CB -0.796 18.147 19.000 -0.095 0.000 0.822 464 A HN 0.150 nan 8.150 nan 0.000 0.443 465 V N -0.117 119.776 119.914 -0.034 0.000 2.343 465 V HA -0.238 3.862 4.120 -0.033 0.000 0.247 465 V C 3.051 179.136 176.094 -0.015 0.000 1.051 465 V CA 1.869 64.157 62.300 -0.020 0.000 1.036 465 V CB -1.280 30.528 31.823 -0.025 0.000 0.654 465 V HN 0.628 nan 8.190 nan 0.000 0.451 466 A N -0.089 122.720 122.820 -0.018 0.000 1.865 466 A HA -0.339 3.962 4.320 -0.033 0.000 0.217 466 A C 2.213 179.790 177.584 -0.012 0.000 1.191 466 A CA 2.386 54.412 52.037 -0.018 0.000 0.623 466 A CB -0.650 18.341 19.000 -0.015 0.000 0.826 466 A HN 0.564 nan 8.150 nan 0.000 0.444 467 Q N -0.122 119.688 119.800 0.018 0.000 2.096 467 Q HA -0.127 4.194 4.340 -0.033 0.000 0.204 467 Q C 1.786 177.840 176.000 0.090 0.000 0.982 467 Q CA 2.425 58.272 55.803 0.073 0.000 0.850 467 Q CB -0.575 28.213 28.738 0.084 0.000 0.901 467 Q HN 0.335 nan 8.270 nan 0.000 0.422 468 V N 0.534 120.478 119.914 0.050 0.000 2.453 468 V HA -0.166 3.934 4.120 -0.033 0.000 0.247 468 V C 2.496 178.600 176.094 0.017 0.000 1.048 468 V CA 1.976 64.307 62.300 0.053 0.000 1.049 468 V CB -0.662 31.183 31.823 0.038 0.000 0.672 468 V HN 0.407 nan 8.190 nan 0.000 0.457 469 R N 0.329 120.819 120.500 -0.016 0.000 2.096 469 R HA -0.152 4.168 4.340 -0.033 0.000 0.235 469 R C 2.235 178.479 176.300 -0.092 0.000 1.127 469 R CA 1.588 57.664 56.100 -0.040 0.000 0.968 469 R CB -0.339 29.937 30.300 -0.040 0.000 0.861 469 R HN 0.496 nan 8.270 nan 0.000 0.440 470 A N 0.166 122.887 122.820 -0.164 0.000 1.969 470 A HA -0.093 4.207 4.320 -0.033 0.000 0.218 470 A C 0.355 177.582 177.584 -0.595 0.000 1.169 470 A CA 0.992 52.794 52.037 -0.392 0.000 0.635 470 A CB -0.061 18.641 19.000 -0.497 0.000 0.810 470 A HN 0.432 nan 8.150 nan 0.000 0.445 471 H N -1.740 117.333 119.070 0.005 0.000 2.380 471 H HA 0.223 4.760 4.556 -0.033 0.000 0.231 471 H C -2.304 173.031 175.328 0.011 0.000 1.415 471 H CA -1.575 54.478 56.048 0.008 0.000 1.433 471 H CB 0.425 30.193 29.762 0.009 0.000 1.544 471 H HN 0.257 nan 8.280 nan 0.000 0.503 472 P HA -0.125 nan 4.420 nan 0.000 0.219 472 P C 0.919 178.256 177.300 0.062 0.000 1.146 472 P CA 1.307 64.436 63.100 0.049 0.000 0.808 472 P CB 0.495 32.209 31.700 0.024 0.000 0.779 473 E N -1.226 119.017 120.200 0.072 0.000 2.476 473 E HA 0.048 4.379 4.350 -0.033 0.000 0.196 473 E C 0.565 177.203 176.600 0.063 0.000 1.029 473 E CA -0.263 56.174 56.400 0.061 0.000 0.896 473 E CB 0.035 29.765 29.700 0.050 0.000 1.012 473 E HN 0.186 nan 8.360 nan 0.000 0.475 474 K N 1.597 122.044 120.400 0.078 0.000 2.412 474 K HA 0.312 4.613 4.320 -0.033 0.000 0.281 474 K C -0.999 175.636 176.600 0.058 0.000 1.027 474 K CA 0.067 56.388 56.287 0.056 0.000 0.989 474 K CB 0.622 33.155 32.500 0.055 0.000 0.935 474 K HN -0.020 nan 8.250 nan 0.000 0.475 475 A N 3.515 126.362 122.820 0.046 0.000 2.530 475 A HA 0.346 4.647 4.320 -0.033 0.000 0.279 475 A C -0.690 176.918 177.584 0.040 0.000 1.109 475 A CA -0.722 51.350 52.037 0.058 0.000 0.763 475 A CB 1.001 20.042 19.000 0.068 0.000 1.257 475 A HN 0.805 nan 8.150 nan 0.000 0.424 476 T N -0.822 113.755 114.554 0.040 0.000 2.907 476 T HA 0.856 5.187 4.350 -0.033 0.000 0.290 476 T C 0.963 175.681 174.700 0.029 0.000 1.066 476 T CA 0.358 62.472 62.100 0.023 0.000 1.012 476 T CB 1.297 70.172 68.868 0.011 0.000 1.184 476 T HN 2.431 nan 8.240 nan 0.000 0.522 477 G N 1.467 110.276 108.800 0.014 0.000 2.629 477 G HA2 -0.298 3.642 3.960 -0.033 0.000 0.313 477 G HA3 -0.298 3.642 3.960 -0.033 0.000 0.313 477 G C 0.955 175.858 174.900 0.006 0.000 1.217 477 G CA 0.607 45.714 45.100 0.012 0.000 0.994 477 G HN 0.771 nan 8.290 nan 0.000 0.549 478 M N 1.663 121.280 119.600 0.028 0.000 2.562 478 M HA 0.187 4.647 4.480 -0.033 0.000 0.257 478 M C 2.929 179.264 176.300 0.059 0.000 1.099 478 M CA 1.614 56.911 55.300 -0.005 0.000 1.099 478 M CB -1.395 31.241 32.600 0.060 0.000 1.427 478 M HN 0.784 nan 8.290 nan 0.000 0.489 479 A N 1.445 124.335 122.820 0.116 0.000 1.908 479 A HA -0.096 4.204 4.320 -0.033 0.000 0.218 479 A C -0.405 177.227 177.584 0.080 0.000 1.181 479 A CA 1.458 53.593 52.037 0.162 0.000 0.627 479 A CB -1.877 17.219 19.000 0.161 0.000 0.818 479 A HN 0.321 nan 8.150 nan 0.000 0.445 480 P HA -0.007 nan 4.420 nan 0.000 0.225 480 P C 1.458 178.721 177.300 -0.061 0.000 1.156 480 P CA 0.715 63.818 63.100 0.005 0.000 0.787 480 P CB -0.039 31.662 31.700 0.003 0.000 0.802 481 V N -1.385 118.453 119.914 -0.127 0.000 2.270 481 V HA -0.251 3.850 4.120 -0.033 0.000 0.245 481 V C 2.128 178.034 176.094 -0.314 0.000 1.043 481 V CA 1.763 63.921 62.300 -0.237 0.000 1.014 481 V CB -1.539 30.078 31.823 -0.343 0.000 0.645 481 V HN 0.008 nan 8.190 nan 0.000 0.447 482 Y N 1.676 121.780 120.300 -0.326 0.000 2.181 482 Y HA -0.110 4.422 4.550 -0.030 0.000 0.288 482 Y C 2.578 178.126 175.900 -0.588 0.000 1.146 482 Y CA 1.517 59.260 58.100 -0.595 0.000 1.164 482 Y CB -1.252 36.547 38.460 -1.102 0.000 0.982 482 Y HN 0.253 nan 8.280 nan 0.000 0.515 483 G N -0.476 108.169 108.800 -0.258 0.000 2.421 483 G HA2 -0.267 3.673 3.960 -0.033 0.000 0.216 483 G HA3 -0.267 3.673 3.960 -0.033 0.000 0.216 483 G C 1.693 176.615 174.900 0.037 0.000 1.171 483 G CA 1.209 46.325 45.100 0.025 0.000 0.775 483 G HN 0.300 nan 8.290 nan 0.000 0.543 484 M N 0.774 120.365 119.600 -0.014 0.000 2.117 484 M HA -0.028 4.433 4.480 -0.033 0.000 0.262 484 M C 3.061 179.355 176.300 -0.010 0.000 1.065 484 M CA 1.408 56.701 55.300 -0.012 0.000 1.114 484 M CB -0.283 32.297 32.600 -0.034 0.000 1.361 484 M HN 0.325 nan 8.290 nan 0.000 0.408 485 A N 0.318 123.121 122.820 -0.029 0.000 1.972 485 A HA -0.034 4.266 4.320 -0.033 0.000 0.219 485 A C 2.328 179.952 177.584 0.067 0.000 1.169 485 A CA 1.832 53.875 52.037 0.010 0.000 0.635 485 A CB -0.775 18.224 19.000 -0.002 0.000 0.810 485 A HN 0.515 nan 8.150 nan 0.000 0.446 486 A N -0.629 122.257 122.820 0.111 0.000 1.968 486 A HA 0.307 4.607 4.320 -0.033 0.000 0.217 486 A C 2.291 179.881 177.584 0.010 0.000 1.169 486 A CA 1.687 53.779 52.037 0.093 0.000 0.638 486 A CB -0.562 18.598 19.000 0.265 0.000 0.812 486 A HN 0.975 nan 8.150 nan 0.000 0.446 487 A N -0.711 122.128 122.820 0.031 0.000 2.095 487 A HA 0.625 4.926 4.320 -0.033 0.000 0.212 487 A C 1.395 178.977 177.584 -0.003 0.000 1.162 487 A CA 0.719 52.766 52.037 0.017 0.000 0.753 487 A CB -0.597 18.423 19.000 0.032 0.000 0.840 487 A HN 0.874 nan 8.150 nan 0.000 0.468 488 A N 1.047 123.863 122.820 -0.008 0.000 2.407 488 A HA 0.535 4.836 4.320 -0.033 0.000 0.248 488 A C -2.411 175.163 177.584 -0.017 0.000 1.082 488 A CA -1.111 50.920 52.037 -0.011 0.000 0.785 488 A CB -0.468 18.526 19.000 -0.011 0.000 1.020 488 A HN 0.226 nan 8.150 nan 0.000 0.489 489 P HA 0.133 nan 4.420 nan 0.000 0.268 489 P C -1.850 175.444 177.300 -0.010 0.000 1.204 489 P CA -1.178 61.915 63.100 -0.011 0.000 0.768 489 P CB 0.259 31.955 31.700 -0.005 0.000 0.842 490 P HA -0.244 nan 4.420 nan 0.000 0.215 490 P C 1.276 178.578 177.300 0.003 0.000 1.157 490 P CA 1.721 64.819 63.100 -0.003 0.000 0.874 490 P CB -0.020 31.678 31.700 -0.002 0.000 0.790 491 E N 0.268 120.470 120.200 0.003 0.000 2.110 491 E HA -0.161 4.169 4.350 -0.033 0.000 0.193 491 E C 2.110 178.714 176.600 0.006 0.000 0.988 491 E CA 0.862 57.265 56.400 0.006 0.000 0.804 491 E CB -1.359 28.344 29.700 0.005 0.000 0.745 491 E HN 0.172 nan 8.360 nan 0.000 0.458 492 L N 1.635 122.859 121.223 0.002 0.000 2.027 492 L HA -0.115 4.205 4.340 -0.033 0.000 0.206 492 L C 2.570 179.441 176.870 0.002 0.000 1.074 492 L CA 1.247 56.088 54.840 0.002 0.000 0.745 492 L CB -0.757 41.301 42.059 -0.002 0.000 0.898 492 L HN 0.033 nan 8.230 nan 0.000 0.433 493 V N 0.846 120.760 119.914 0.000 0.000 2.252 493 V HA -0.324 3.777 4.120 -0.033 0.000 0.249 493 V C 2.903 179.002 176.094 0.008 0.000 1.056 493 V CA 2.184 64.484 62.300 -0.000 0.000 1.022 493 V CB -0.950 30.877 31.823 0.007 0.000 0.641 493 V HN 0.527 nan 8.190 nan 0.000 0.445 494 R N -0.024 120.484 120.500 0.014 0.000 2.103 494 R HA -0.243 4.077 4.340 -0.033 0.000 0.242 494 R C 2.286 178.602 176.300 0.025 0.000 1.142 494 R CA 2.288 58.401 56.100 0.021 0.000 0.960 494 R CB -0.345 29.966 30.300 0.019 0.000 0.858 494 R HN 0.634 nan 8.270 nan 0.000 0.439 495 Q N -0.426 119.386 119.800 0.020 0.000 2.119 495 Q HA -0.073 4.247 4.340 -0.033 0.000 0.201 495 Q C 2.174 178.192 176.000 0.030 0.000 0.972 495 Q CA 1.576 57.392 55.803 0.022 0.000 0.847 495 Q CB 0.147 28.894 28.738 0.015 0.000 0.903 495 Q HN 0.178 nan 8.270 nan 0.000 0.433 496 V N 0.632 120.561 119.914 0.024 0.000 2.379 496 V HA -0.212 3.889 4.120 -0.033 0.000 0.245 496 V C 2.091 178.223 176.094 0.063 0.000 1.044 496 V CA 1.100 63.418 62.300 0.030 0.000 1.036 496 V CB -0.401 31.422 31.823 -0.000 0.000 0.664 496 V HN 0.380 nan 8.190 nan 0.000 0.453 497 L N 0.108 121.363 121.223 0.053 0.000 2.083 497 L HA -0.151 4.169 4.340 -0.033 0.000 0.209 497 L C 2.579 179.547 176.870 0.163 0.000 1.083 497 L CA 2.220 57.124 54.840 0.106 0.000 0.752 497 L CB -1.835 40.260 42.059 0.059 0.000 0.899 497 L HN 0.397 nan 8.230 nan 0.000 0.433 498 T N -0.349 114.265 114.554 0.099 0.000 2.788 498 T HA -0.123 4.208 4.350 -0.033 0.000 0.268 498 T C 1.824 176.574 174.700 0.083 0.000 1.044 498 T CA 1.287 63.435 62.100 0.079 0.000 1.139 498 T CB -0.388 68.507 68.868 0.046 0.000 0.867 498 T HN 0.528 nan 8.240 nan 0.000 0.454 499 G N 0.552 109.406 108.800 0.090 0.000 2.418 499 G HA2 -0.181 3.760 3.960 -0.033 0.000 0.217 499 G HA3 -0.181 3.760 3.960 -0.033 0.000 0.217 499 G C 1.347 176.315 174.900 0.113 0.000 1.158 499 G CA 0.427 45.577 45.100 0.083 0.000 0.771 499 G HN 0.479 nan 8.290 nan 0.000 0.545 500 F N 1.510 121.467 119.950 0.012 0.000 2.126 500 F HA -0.043 4.466 4.527 -0.031 0.000 0.299 500 F C 2.440 178.263 175.800 0.038 0.000 1.096 500 F CA 1.243 59.252 58.000 0.013 0.000 1.255 500 F CB -0.121 38.878 39.000 -0.001 0.000 0.997 500 F HN 0.113 nan 8.300 nan 0.000 0.479 501 I N -0.019 120.591 120.570 0.067 0.000 2.252 501 I HA -0.280 3.871 4.170 -0.033 0.000 0.245 501 I C 1.994 178.127 176.117 0.026 0.000 1.102 501 I CA 1.407 62.718 61.300 0.018 0.000 1.385 501 I CB -0.693 37.373 38.000 0.111 0.000 1.064 501 I HN 0.035 nan 8.210 nan 0.000 0.414 502 D N 0.928 121.344 120.400 0.027 0.000 2.158 502 D HA -0.195 4.425 4.640 -0.033 0.000 0.197 502 D C 2.122 178.431 176.300 0.016 0.000 0.995 502 D CA 1.028 55.047 54.000 0.032 0.000 0.846 502 D CB -0.282 40.529 40.800 0.018 0.000 0.941 502 D HN 0.206 nan 8.370 nan 0.000 0.456 503 L N 0.524 121.706 121.223 -0.068 0.000 2.056 503 L HA -0.107 4.213 4.340 -0.033 0.000 0.207 503 L C 1.999 178.773 176.870 -0.159 0.000 1.078 503 L CA 1.206 55.977 54.840 -0.116 0.000 0.749 503 L CB -0.701 41.258 42.059 -0.167 0.000 0.901 503 L HN 0.094 nan 8.230 nan 0.000 0.433 504 L N -1.152 119.921 121.223 -0.250 0.000 2.265 504 L HA -0.239 4.082 4.340 -0.033 0.000 0.215 504 L C 1.845 178.578 176.870 -0.228 0.000 1.117 504 L CA 1.077 55.758 54.840 -0.266 0.000 0.782 504 L CB -0.473 41.401 42.059 -0.308 0.000 0.914 504 L HN 0.256 nan 8.230 nan 0.000 0.441 505 Y N -0.672 119.567 120.300 -0.101 0.000 2.458 505 Y HA 0.150 4.681 4.550 -0.033 0.000 0.256 505 Y C 0.941 176.817 175.900 -0.040 0.000 1.159 505 Y CA -0.444 57.623 58.100 -0.056 0.000 1.261 505 Y CB 0.318 38.751 38.460 -0.045 0.000 1.119 505 Y HN 0.089 nan 8.280 nan 0.000 0.524 506 E N 0.695 120.926 120.200 0.051 0.000 2.344 506 E HA 0.217 4.548 4.350 -0.033 0.000 0.270 506 E C -0.493 176.116 176.600 0.015 0.000 1.021 506 E CA -0.096 56.322 56.400 0.029 0.000 0.887 506 E CB 1.124 30.825 29.700 0.003 0.000 0.997 506 E HN -0.047 nan 8.360 nan 0.000 0.429 507 V N 0.000 119.929 119.914 0.026 0.000 2.409 507 V HA 0.000 4.100 4.120 -0.033 0.000 0.244 507 V CA 0.000 62.312 62.300 0.020 0.000 1.235 507 V CB 0.000 31.844 31.823 0.035 0.000 1.184 507 V HN 0.000 nan 8.190 nan 0.000 0.556