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 3iyu_1_I DATA FIRST_RESID 52 DATA SEQUENCE NYGINLPITG SMDTAYANST QEETFLTSTL cLYYPTEAAT EINDNSWKDT DATA SEQUENCE LSQLFLTKGW PTGSVYFKEY TDIASFSVDP QLYcDYNVVL MKYDATLQLD DATA SEQUENCE MSELADLILN EWLcNPMDIT LYYYQQTDEA NKWISMGSSc TIKVcPLNTQ DATA SEQUENCE TLGIGcLTTD TATFEEVATA EKLVITDVVD GVNHKLDVTT ATcTIRNcKK DATA SEQUENCE LGPRENVAVI QVGGSDVLDI TADPTTAPQT ERMMRINWKK WWQVFYTVVD DATA SEQUENCE YVNQIIQAMS KRSRSLNSAA FYY 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 52 N HA 0.000 nan 4.740 nan 0.000 0.220 52 N C 0.000 175.559 175.510 0.081 0.000 1.280 52 N CA 0.000 53.090 53.050 0.066 0.000 0.885 52 N CB 0.000 38.502 38.487 0.025 0.000 1.341 53 Y N 1.702 121.999 120.300 -0.005 0.000 2.556 53 Y HA 0.017 4.567 4.550 -0.000 0.000 0.290 53 Y C 1.117 177.013 175.900 -0.008 0.000 1.149 53 Y CA 0.984 59.081 58.100 -0.005 0.000 1.329 53 Y CB 0.046 38.504 38.460 -0.003 0.000 0.975 53 Y HN 0.223 nan 8.280 nan 0.000 0.561 54 G N 0.479 109.246 108.800 -0.055 0.000 2.353 54 G HA2 0.403 4.363 3.960 0.000 0.000 0.284 54 G HA3 0.403 4.363 3.960 0.000 0.000 0.284 54 G C 0.218 175.017 174.900 -0.169 0.000 1.172 54 G CA -0.389 44.636 45.100 -0.124 0.000 0.854 54 G HN 0.447 nan 8.290 nan 0.000 0.485 55 I N 1.302 121.748 120.570 -0.207 0.000 4.124 55 I HA 0.066 4.236 4.170 0.000 0.000 0.311 55 I C 1.452 177.508 176.117 -0.102 0.000 1.259 55 I CA -0.128 61.077 61.300 -0.159 0.000 1.315 55 I CB 0.395 38.279 38.000 -0.192 0.000 1.223 55 I HN 0.328 nan 8.210 nan 0.000 0.441 56 N N 1.057 119.698 118.700 -0.099 0.000 2.405 56 N HA 0.212 4.952 4.740 0.000 0.000 0.175 56 N C 0.488 175.973 175.510 -0.042 0.000 1.051 56 N CA 0.526 53.538 53.050 -0.063 0.000 0.899 56 N CB 0.580 39.035 38.487 -0.053 0.000 1.000 56 N HN 0.211 nan 8.380 nan 0.000 0.451 57 L N 3.721 124.923 121.223 -0.035 0.000 2.270 57 L HA 0.315 4.655 4.340 0.000 0.000 0.286 57 L C -1.703 175.156 176.870 -0.018 0.000 1.059 57 L CA -1.473 53.355 54.840 -0.019 0.000 0.839 57 L CB 0.153 42.208 42.059 -0.007 0.000 1.221 57 L HN -0.084 nan 8.230 nan 0.000 0.431 58 P HA -0.164 nan 4.420 nan 0.000 0.274 58 P C -0.683 176.609 177.300 -0.014 0.000 1.159 58 P CA 0.801 63.891 63.100 -0.016 0.000 0.759 58 P CB 0.766 32.458 31.700 -0.014 0.000 0.744 59 I N 1.060 121.621 120.570 -0.015 0.000 2.436 59 I HA 0.111 4.281 4.170 0.000 0.000 0.289 59 I C 0.634 176.742 176.117 -0.014 0.000 1.010 59 I CA -0.774 60.517 61.300 -0.014 0.000 1.098 59 I CB 1.853 39.844 38.000 -0.015 0.000 1.266 59 I HN 0.229 nan 8.210 nan 0.000 0.434 60 T N 4.427 118.973 114.554 -0.014 0.000 2.908 60 T HA 0.039 4.389 4.350 0.000 0.000 0.301 60 T C 1.131 175.820 174.700 -0.018 0.000 1.019 60 T CA 0.043 62.133 62.100 -0.015 0.000 1.152 60 T CB 0.796 69.654 68.868 -0.015 0.000 0.966 60 T HN 0.936 nan 8.240 nan 0.000 0.540 61 G N 1.856 110.645 108.800 -0.018 0.000 3.233 61 G HA2 0.184 4.144 3.960 0.000 0.000 0.234 61 G HA3 0.184 4.144 3.960 0.000 0.000 0.234 61 G C 0.627 175.513 174.900 -0.023 0.000 1.137 61 G CA -0.387 44.701 45.100 -0.019 0.000 0.763 61 G HN 0.795 nan 8.290 nan 0.000 0.549 62 S N -0.134 115.551 115.700 -0.025 0.000 2.549 62 S HA 0.267 4.737 4.470 0.000 0.000 0.286 62 S C 0.352 174.928 174.600 -0.040 0.000 1.314 62 S CA -0.368 57.815 58.200 -0.028 0.000 1.062 62 S CB 1.249 64.433 63.200 -0.026 0.000 0.865 62 S HN 0.038 nan 8.310 nan 0.000 0.498 63 M N 3.238 122.814 119.600 -0.040 0.000 3.213 63 M HA 0.207 4.687 4.480 0.000 0.000 0.275 63 M C 0.789 177.049 176.300 -0.066 0.000 1.424 63 M CA -0.335 54.932 55.300 -0.055 0.000 1.561 63 M CB -0.665 31.914 32.600 -0.035 0.000 1.109 63 M HN 0.847 nan 8.290 nan 0.000 0.552 64 D N 0.942 121.291 120.400 -0.085 0.000 2.224 64 D HA -0.132 4.508 4.640 0.000 0.000 0.205 64 D C 0.897 177.131 176.300 -0.110 0.000 0.965 64 D CA 1.655 55.605 54.000 -0.084 0.000 0.852 64 D CB 0.376 41.127 40.800 -0.082 0.000 0.947 64 D HN 0.720 nan 8.370 nan 0.000 0.494 65 T N -1.716 112.730 114.554 -0.181 0.000 6.387 65 T HA -0.248 4.102 4.350 0.000 0.000 0.290 65 T C 0.143 174.678 174.700 -0.276 0.000 1.901 65 T CA 0.831 62.780 62.100 -0.251 0.000 3.035 65 T CB -1.748 67.058 68.868 -0.102 0.000 1.917 65 T HN 0.415 nan 8.240 nan 0.000 1.121 66 A N 0.137 122.817 122.820 -0.234 0.000 2.316 66 A HA 0.686 5.006 4.320 0.000 0.000 0.284 66 A C -0.599 176.816 177.584 -0.282 0.000 1.115 66 A CA -0.391 51.556 52.037 -0.150 0.000 0.812 66 A CB 0.540 19.502 19.000 -0.064 0.000 1.064 66 A HN 0.552 nan 8.150 nan 0.000 0.489 67 Y N 0.567 120.868 120.300 0.001 0.000 2.335 67 Y HA 0.469 5.019 4.550 0.000 0.000 0.338 67 Y C 0.746 176.646 175.900 0.000 0.000 0.977 67 Y CA -0.248 57.852 58.100 0.001 0.000 1.114 67 Y CB 1.891 40.352 38.460 0.002 0.000 1.182 67 Y HN 0.763 nan 8.280 nan 0.000 0.463 68 A N 4.131 127.031 122.820 0.133 0.000 2.797 68 A HA 0.129 4.449 4.320 0.000 0.000 0.296 68 A C -0.051 177.581 177.584 0.080 0.000 1.580 68 A CA -0.801 51.281 52.037 0.076 0.000 1.277 68 A CB -1.523 17.503 19.000 0.043 0.000 1.101 68 A HN 0.852 nan 8.150 nan 0.000 0.562 69 N N 1.945 120.689 118.700 0.072 0.000 2.345 69 N HA 0.190 4.930 4.740 0.000 0.000 0.243 69 N C 0.563 176.086 175.510 0.022 0.000 1.246 69 N CA 0.734 53.812 53.050 0.047 0.000 0.863 69 N CB 0.496 39.007 38.487 0.040 0.000 1.096 69 N HN 0.845 nan 8.380 nan 0.000 0.446 70 S N 0.830 116.535 115.700 0.008 0.000 4.158 70 S HA -0.326 4.144 4.470 0.000 0.000 0.622 70 S C 0.820 175.399 174.600 -0.034 0.000 1.867 70 S CA 2.624 60.816 58.200 -0.012 0.000 4.249 70 S CB -1.920 61.272 63.200 -0.013 0.000 0.202 70 S HN 1.563 nan 8.310 nan 0.000 0.456 71 T N 0.348 114.872 114.554 -0.050 0.000 10.514 71 T HA -0.212 4.138 4.350 0.000 0.000 0.352 71 T C 0.956 175.561 174.700 -0.158 0.000 1.865 71 T CA 1.662 63.721 62.100 -0.068 0.000 3.075 71 T CB -1.495 67.349 68.868 -0.040 0.000 2.118 71 T HN 0.816 nan 8.240 nan 0.000 0.636 72 Q N 0.806 120.473 119.800 -0.223 0.000 2.436 72 Q HA 0.115 4.455 4.340 0.000 0.000 0.209 72 Q C 1.876 177.508 176.000 -0.613 0.000 0.965 72 Q CA 1.116 56.616 55.803 -0.505 0.000 0.910 72 Q CB -0.032 28.396 28.738 -0.517 0.000 0.980 72 Q HN 0.622 nan 8.270 nan 0.000 0.491 73 E N 0.753 120.806 120.200 -0.245 0.000 2.489 73 E HA -0.067 4.283 4.350 0.000 0.000 0.193 73 E C 0.824 177.366 176.600 -0.098 0.000 1.057 73 E CA 0.075 56.419 56.400 -0.094 0.000 0.866 73 E CB 0.387 30.086 29.700 -0.002 0.000 0.916 73 E HN 0.374 nan 8.360 nan 0.000 0.500 74 E N -1.082 119.029 120.200 -0.150 0.000 2.330 74 E HA 0.016 4.366 4.350 0.000 0.000 0.200 74 E C 1.555 178.073 176.600 -0.137 0.000 0.922 74 E CA 0.566 56.908 56.400 -0.097 0.000 0.935 74 E CB 0.511 30.175 29.700 -0.058 0.000 0.917 74 E HN 0.076 nan 8.360 nan 0.000 0.491 75 T N 0.836 115.237 114.554 -0.255 0.000 2.904 75 T HA -0.025 4.325 4.350 0.000 0.000 0.267 75 T C 1.487 175.871 174.700 -0.526 0.000 1.059 75 T CA 0.753 62.664 62.100 -0.314 0.000 1.137 75 T CB -0.226 68.407 68.868 -0.391 0.000 0.879 75 T HN 0.118 nan 8.240 nan 0.000 0.467 76 F N 1.029 120.630 119.950 -0.582 0.000 2.134 76 F HA -0.033 4.494 4.527 0.000 0.000 0.299 76 F C 2.160 177.665 175.800 -0.491 0.000 1.097 76 F CA 0.615 58.126 58.000 -0.814 0.000 1.264 76 F CB -0.319 38.340 39.000 -0.568 0.000 1.001 76 F HN 0.081 nan 8.300 nan 0.000 0.479 77 L N -0.868 120.303 121.223 -0.086 0.000 2.044 77 L HA -0.144 4.196 4.340 0.000 0.000 0.205 77 L C 2.168 179.015 176.870 -0.038 0.000 1.075 77 L CA 1.487 56.296 54.840 -0.052 0.000 0.747 77 L CB -0.947 41.097 42.059 -0.024 0.000 0.903 77 L HN 0.060 nan 8.230 nan 0.000 0.435 78 T N -1.123 113.410 114.554 -0.034 0.000 3.057 78 T HA 0.044 4.394 4.350 0.000 0.000 0.254 78 T C 0.933 175.680 174.700 0.077 0.000 1.094 78 T CA 0.364 62.478 62.100 0.023 0.000 1.088 78 T CB 0.109 68.994 68.868 0.029 0.000 0.934 78 T HN 0.384 nan 8.240 nan 0.000 0.497 79 S N 1.802 117.549 115.700 0.079 0.000 2.690 79 S HA 0.615 5.085 4.470 0.000 0.000 0.291 79 S C -0.026 174.800 174.600 0.377 0.000 1.138 79 S CA -0.774 57.583 58.200 0.262 0.000 1.013 79 S CB 1.472 64.961 63.200 0.482 0.000 1.053 79 S HN 0.303 nan 8.310 nan 0.000 0.539 80 T N -0.641 114.225 114.554 0.519 0.000 2.888 80 T HA 0.671 5.021 4.350 0.000 0.000 0.284 80 T C -0.916 174.107 174.700 0.538 0.000 1.017 80 T CA -0.823 61.598 62.100 0.536 0.000 1.022 80 T CB 1.133 70.402 68.868 0.668 0.000 1.013 80 T HN 0.651 nan 8.240 nan 0.000 0.465 81 L N 2.498 123.832 121.223 0.186 0.000 2.349 81 L HA 0.701 5.041 4.340 0.000 0.000 0.278 81 L C -1.204 175.641 176.870 -0.042 0.000 0.996 81 L CA -0.682 54.099 54.840 -0.098 0.000 0.825 81 L CB 1.082 42.609 42.059 -0.887 0.000 1.243 81 L HN 0.997 nan 8.230 nan 0.000 0.412 82 c N 5.970 124.646 118.600 0.127 0.000 2.301 82 c HA 0.549 5.119 4.570 0.000 0.000 0.323 82 c C -0.055 174.029 174.090 -0.009 0.000 1.265 82 c CA -0.994 55.388 56.329 0.089 0.000 1.503 82 c CB 0.497 43.159 42.510 0.253 0.000 2.195 82 c HN 0.670 nan 8.230 nan 0.000 0.477 83 L N 4.211 125.321 121.223 -0.188 0.000 2.264 83 L HA 0.431 4.771 4.340 0.000 0.000 0.289 83 L C -0.919 175.958 176.870 0.012 0.000 1.044 83 L CA -0.302 54.555 54.840 0.027 0.000 0.807 83 L CB 0.562 42.676 42.059 0.092 0.000 1.192 83 L HN 0.613 nan 8.230 nan 0.000 0.425 84 Y N 3.466 123.952 120.300 0.309 0.000 2.331 84 Y HA 0.481 5.031 4.550 -0.000 0.000 0.338 84 Y C -0.120 175.966 175.900 0.311 0.000 0.992 84 Y CA -0.688 57.576 58.100 0.273 0.000 1.121 84 Y CB 1.151 39.803 38.460 0.320 0.000 1.184 84 Y HN 0.392 nan 8.280 nan 0.000 0.469 85 Y N 1.897 122.381 120.300 0.306 0.000 2.638 85 Y HA 0.832 5.382 4.550 -0.000 0.000 0.339 85 Y C -3.294 172.187 175.900 -0.698 0.000 1.084 85 Y CA -3.643 54.459 58.100 0.003 0.000 1.068 85 Y CB 1.140 39.642 38.460 0.070 0.000 1.294 85 Y HN 0.234 nan 8.280 nan 0.000 0.480 86 P HA 0.182 nan 4.420 nan 0.000 0.282 86 P C -0.036 177.040 177.300 -0.374 0.000 1.259 86 P CA -0.196 62.320 63.100 -0.974 0.000 0.826 86 P CB 2.146 33.541 31.700 -0.509 0.000 1.064 87 T N 0.615 115.013 114.554 -0.260 0.000 2.622 87 T HA -0.181 4.169 4.350 0.000 0.000 0.266 87 T C 1.540 176.142 174.700 -0.162 0.000 1.047 87 T CA 1.772 63.800 62.100 -0.120 0.000 1.159 87 T CB -0.731 68.102 68.868 -0.059 0.000 0.863 87 T HN 0.547 nan 8.240 nan 0.000 0.422 88 E N 1.153 121.277 120.200 -0.126 0.000 2.169 88 E HA -0.243 4.107 4.350 0.000 0.000 0.202 88 E C 2.474 178.898 176.600 -0.293 0.000 1.016 88 E CA 1.115 57.464 56.400 -0.086 0.000 0.817 88 E CB -0.331 29.410 29.700 0.068 0.000 0.736 88 E HN 0.531 nan 8.360 nan 0.000 0.462 89 A N 1.520 123.923 122.820 -0.695 0.000 1.851 89 A HA -0.167 4.153 4.320 0.000 0.000 0.216 89 A C 2.437 179.367 177.584 -1.090 0.000 1.195 89 A CA 2.022 53.028 52.037 -1.719 0.000 0.622 89 A CB -0.813 17.004 19.000 -1.972 0.000 0.831 89 A HN 0.324 nan 8.150 nan 0.000 0.444 90 A N -1.292 121.043 122.820 -0.809 0.000 1.898 90 A HA -0.045 4.275 4.320 0.000 0.000 0.216 90 A C 2.281 179.510 177.584 -0.591 0.000 1.181 90 A CA 2.221 53.703 52.037 -0.926 0.000 0.620 90 A CB -1.321 17.415 19.000 -0.440 0.000 0.819 90 A HN 0.449 nan 8.150 nan 0.000 0.442 91 T N -0.305 114.054 114.554 -0.324 0.000 2.759 91 T HA -0.185 4.165 4.350 0.000 0.000 0.269 91 T C 1.782 176.392 174.700 -0.149 0.000 1.042 91 T CA 1.608 63.603 62.100 -0.176 0.000 1.140 91 T CB -0.245 68.573 68.868 -0.084 0.000 0.864 91 T HN 0.723 nan 8.240 nan 0.000 0.455 92 E N 0.311 120.422 120.200 -0.148 0.000 2.268 92 E HA -0.045 4.305 4.350 0.000 0.000 0.195 92 E C 1.957 178.529 176.600 -0.046 0.000 0.995 92 E CA 0.553 56.949 56.400 -0.006 0.000 0.836 92 E CB -0.156 29.665 29.700 0.201 0.000 0.763 92 E HN 0.517 nan 8.360 nan 0.000 0.491 93 I N 0.636 121.033 120.570 -0.288 0.000 2.500 93 I HA -0.150 4.020 4.170 0.000 0.000 0.252 93 I C 0.806 176.912 176.117 -0.018 0.000 1.142 93 I CA 0.382 61.503 61.300 -0.297 0.000 1.451 93 I CB -0.058 37.310 38.000 -1.053 0.000 1.093 93 I HN 0.139 nan 8.210 nan 0.000 0.430 94 N N 1.407 120.041 118.700 -0.110 0.000 2.708 94 N HA -0.220 4.520 4.740 0.000 0.000 0.249 94 N C -0.522 175.021 175.510 0.055 0.000 1.097 94 N CA 0.756 53.798 53.050 -0.013 0.000 0.710 94 N CB -0.907 37.597 38.487 0.028 0.000 1.032 94 N HN 0.346 nan 8.380 nan 0.000 0.551 95 D N -1.104 119.349 120.400 0.090 0.000 2.457 95 D HA 0.324 4.964 4.640 0.000 0.000 0.240 95 D C 0.483 176.906 176.300 0.205 0.000 1.041 95 D CA -0.516 53.586 54.000 0.170 0.000 0.861 95 D CB 0.670 41.643 40.800 0.289 0.000 1.394 95 D HN 0.065 nan 8.370 nan 0.000 0.473 96 N N 0.249 119.024 118.700 0.125 0.000 2.463 96 N HA -0.062 4.678 4.740 0.000 0.000 0.181 96 N C 0.705 176.234 175.510 0.032 0.000 1.078 96 N CA 0.378 53.477 53.050 0.081 0.000 0.902 96 N CB 0.389 38.898 38.487 0.036 0.000 0.970 96 N HN 0.325 nan 8.380 nan 0.000 0.451 97 S N -0.535 115.199 115.700 0.057 0.000 2.754 97 S HA 0.083 4.553 4.470 0.000 0.000 0.247 97 S C 1.397 175.970 174.600 -0.045 0.000 1.031 97 S CA -0.958 57.221 58.200 -0.036 0.000 1.014 97 S CB -0.712 62.481 63.200 -0.012 0.000 0.918 97 S HN 0.443 nan 8.310 nan 0.000 0.519 98 W N 3.172 124.388 121.300 -0.140 0.000 2.358 98 W HA -0.016 4.644 4.660 -0.000 0.000 0.303 98 W C 0.909 177.152 176.519 -0.461 0.000 1.208 98 W CA 0.966 58.185 57.345 -0.210 0.000 1.274 98 W CB -0.884 28.330 29.460 -0.410 0.000 1.138 98 W HN 0.259 nan 8.180 nan 0.000 0.515 99 K N 0.609 120.043 120.400 -1.609 0.000 2.103 99 K HA -0.219 4.101 4.320 0.000 0.000 0.207 99 K C 1.719 177.742 176.600 -0.961 0.000 1.048 99 K CA 2.016 57.157 56.287 -1.909 0.000 0.930 99 K CB -0.567 30.866 32.500 -1.780 0.000 0.716 99 K HN 0.044 nan 8.250 nan 0.000 0.444 100 D N 0.776 120.850 120.400 -0.543 0.000 2.084 100 D HA -0.106 4.534 4.640 0.000 0.000 0.196 100 D C 1.664 177.872 176.300 -0.154 0.000 0.985 100 D CA 1.533 55.375 54.000 -0.264 0.000 0.826 100 D CB -0.155 40.540 40.800 -0.174 0.000 0.978 100 D HN 0.023 nan 8.370 nan 0.000 0.456 101 T N 0.946 115.435 114.554 -0.107 0.000 2.635 101 T HA -0.147 4.203 4.350 0.000 0.000 0.267 101 T C 2.138 176.812 174.700 -0.044 0.000 1.040 101 T CA 1.194 63.281 62.100 -0.022 0.000 1.156 101 T CB -0.486 68.434 68.868 0.087 0.000 0.863 101 T HN 0.173 nan 8.240 nan 0.000 0.430 102 L N 0.902 122.070 121.223 -0.092 0.000 2.127 102 L HA -0.131 4.209 4.340 0.000 0.000 0.211 102 L C 2.819 179.674 176.870 -0.025 0.000 1.089 102 L CA 0.985 55.746 54.840 -0.130 0.000 0.757 102 L CB -0.604 41.375 42.059 -0.133 0.000 0.899 102 L HN 0.267 nan 8.230 nan 0.000 0.434 103 S N -0.895 114.851 115.700 0.076 0.000 2.383 103 S HA -0.158 4.312 4.470 0.000 0.000 0.227 103 S C 1.935 176.625 174.600 0.151 0.000 1.026 103 S CA 0.904 59.237 58.200 0.221 0.000 0.981 103 S CB -0.096 63.178 63.200 0.122 0.000 0.818 103 S HN 0.431 nan 8.310 nan 0.000 0.472 104 Q N 0.961 120.794 119.800 0.054 0.000 2.119 104 Q HA 0.107 4.447 4.340 0.000 0.000 0.201 104 Q C 2.209 178.234 176.000 0.041 0.000 0.972 104 Q CA 0.811 56.639 55.803 0.041 0.000 0.847 104 Q CB -0.599 28.146 28.738 0.010 0.000 0.903 104 Q HN 0.494 nan 8.270 nan 0.000 0.433 105 L N -0.597 120.624 121.223 -0.003 0.000 2.191 105 L HA -0.101 4.239 4.340 0.000 0.000 0.212 105 L C 2.116 178.978 176.870 -0.014 0.000 1.103 105 L CA 0.811 55.622 54.840 -0.048 0.000 0.769 105 L CB -0.373 41.596 42.059 -0.151 0.000 0.908 105 L HN 0.132 nan 8.230 nan 0.000 0.438 106 F N -0.324 119.635 119.950 0.015 0.000 2.502 106 F HA -0.134 4.393 4.527 0.000 0.000 0.298 106 F C 2.138 177.967 175.800 0.048 0.000 1.111 106 F CA 0.232 58.242 58.000 0.017 0.000 1.445 106 F CB 0.127 39.121 39.000 -0.011 0.000 1.081 106 F HN 0.023 nan 8.300 nan 0.000 0.558 107 L N -0.993 120.350 121.223 0.200 0.000 2.093 107 L HA -0.210 4.130 4.340 0.000 0.000 0.208 107 L C 2.563 179.450 176.870 0.029 0.000 1.085 107 L CA 1.406 56.300 54.840 0.090 0.000 0.755 107 L CB -1.158 40.929 42.059 0.048 0.000 0.904 107 L HN 0.111 nan 8.230 nan 0.000 0.435 108 T N -0.121 114.460 114.554 0.045 0.000 2.635 108 T HA -0.206 4.144 4.350 0.000 0.000 0.267 108 T C 1.868 176.569 174.700 0.002 0.000 1.040 108 T CA 1.466 63.575 62.100 0.015 0.000 1.156 108 T CB 0.000 68.880 68.868 0.020 0.000 0.863 108 T HN 0.100 nan 8.240 nan 0.000 0.430 109 K N 0.487 120.933 120.400 0.076 0.000 2.574 109 K HA 0.101 4.421 4.320 0.000 0.000 0.193 109 K C 1.363 177.820 176.600 -0.238 0.000 1.035 109 K CA 0.766 57.118 56.287 0.107 0.000 0.982 109 K CB -0.322 32.372 32.500 0.324 0.000 0.795 109 K HN 0.642 nan 8.250 nan 0.000 0.491 110 G N 0.766 109.341 108.800 -0.376 0.000 2.167 110 G HA2 -0.171 3.789 3.960 0.000 0.000 0.194 110 G HA3 -0.171 3.789 3.960 0.000 0.000 0.194 110 G C -0.964 173.333 174.900 -1.004 0.000 1.027 110 G CA -0.500 43.990 45.100 -1.015 0.000 0.717 110 G HN 0.152 nan 8.290 nan 0.000 0.501 111 W N 1.447 122.508 121.300 -0.398 0.000 2.362 111 W HA 0.544 5.204 4.660 0.000 0.000 0.316 111 W C -1.680 174.761 176.519 -0.130 0.000 1.024 111 W CA -2.649 54.570 57.345 -0.210 0.000 1.270 111 W CB 1.418 30.733 29.460 -0.242 0.000 1.273 111 W HN 0.026 nan 8.180 nan 0.000 0.424 112 P HA -0.107 nan 4.420 nan 0.000 0.266 112 P C 1.109 178.435 177.300 0.045 0.000 1.186 112 P CA 0.880 63.994 63.100 0.022 0.000 0.767 112 P CB 1.077 32.778 31.700 0.002 0.000 0.820 113 T N 0.941 115.515 114.554 0.033 0.000 2.527 113 T HA -0.264 4.086 4.350 0.000 0.000 0.258 113 T C 2.010 176.713 174.700 0.006 0.000 1.175 113 T CA 1.859 63.976 62.100 0.029 0.000 1.168 113 T CB -1.924 66.956 68.868 0.020 0.000 0.860 113 T HN 0.571 nan 8.240 nan 0.000 0.429 114 G N 0.200 109.002 108.800 0.005 0.000 2.807 114 G HA2 0.041 4.001 3.960 0.000 0.000 0.207 114 G HA3 0.041 4.001 3.960 0.000 0.000 0.207 114 G C 1.581 176.430 174.900 -0.085 0.000 1.151 114 G CA 0.843 45.938 45.100 -0.008 0.000 0.800 114 G HN 0.616 nan 8.290 nan 0.000 0.523 115 S N -0.840 114.799 115.700 -0.101 0.000 2.362 115 S HA 0.063 4.532 4.470 0.000 0.000 0.221 115 S C 1.109 175.372 174.600 -0.562 0.000 1.032 115 S CA 0.219 58.328 58.200 -0.152 0.000 0.973 115 S CB 0.009 63.278 63.200 0.115 0.000 0.849 115 S HN 0.001 nan 8.310 nan 0.000 0.465 116 V N 2.743 122.336 119.914 -0.536 0.000 2.465 116 V HA 0.390 4.510 4.120 0.000 0.000 0.279 116 V C -1.081 174.582 176.094 -0.718 0.000 1.045 116 V CA -0.585 61.277 62.300 -0.730 0.000 0.938 116 V CB 0.454 31.868 31.823 -0.681 0.000 0.986 116 V HN 0.409 nan 8.190 nan 0.000 0.467 117 Y N 3.817 123.958 120.300 -0.265 0.000 2.409 117 Y HA 0.682 5.232 4.550 -0.000 0.000 0.339 117 Y C -0.557 175.123 175.900 -0.367 0.000 1.033 117 Y CA -1.241 56.754 58.100 -0.175 0.000 1.094 117 Y CB 1.239 39.623 38.460 -0.127 0.000 1.210 117 Y HN 0.463 nan 8.280 nan 0.000 0.456 118 F N 2.911 122.879 119.950 0.029 0.000 2.366 118 F HA 0.464 4.991 4.527 0.000 0.000 0.366 118 F C -0.366 175.396 175.800 -0.064 0.000 1.096 118 F CA -1.268 56.767 58.000 0.058 0.000 1.060 118 F CB 0.851 39.876 39.000 0.042 0.000 1.282 118 F HN 0.165 nan 8.300 nan 0.000 0.450 119 K N 2.732 123.022 120.400 -0.183 0.000 2.213 119 K HA 0.311 4.631 4.320 0.000 0.000 0.270 119 K C -0.152 176.219 176.600 -0.381 0.000 1.002 119 K CA -0.467 55.674 56.287 -0.243 0.000 0.868 119 K CB 1.195 33.524 32.500 -0.286 0.000 1.093 119 K HN 0.597 nan 8.250 nan 0.000 0.454 120 E N 3.237 123.271 120.200 -0.277 0.000 1.993 120 E HA 0.080 4.430 4.350 0.000 0.000 0.271 120 E C -0.650 175.957 176.600 0.012 0.000 1.008 120 E CA -0.601 55.594 56.400 -0.341 0.000 0.814 120 E CB 0.110 29.737 29.700 -0.122 0.000 1.098 120 E HN 0.388 nan 8.360 nan 0.000 0.407 121 Y N 0.162 120.512 120.300 0.083 0.000 2.316 121 Y HA 0.222 4.772 4.550 0.000 0.000 0.331 121 Y C 1.292 177.274 175.900 0.136 0.000 1.083 121 Y CA -0.778 57.484 58.100 0.270 0.000 1.206 121 Y CB 0.786 39.570 38.460 0.540 0.000 1.195 121 Y HN 0.250 nan 8.280 nan 0.000 0.497 122 T N -1.434 113.235 114.554 0.193 0.000 3.100 122 T HA 0.118 4.468 4.350 0.000 0.000 0.253 122 T C -0.269 174.525 174.700 0.156 0.000 1.118 122 T CA 0.431 62.569 62.100 0.064 0.000 1.058 122 T CB -0.412 68.498 68.868 0.070 0.000 0.953 122 T HN 0.828 nan 8.240 nan 0.000 0.515 123 D N -0.519 120.102 120.400 0.369 0.000 2.609 123 D HA 0.282 4.922 4.640 0.000 0.000 0.239 123 D C 0.671 177.229 176.300 0.430 0.000 1.229 123 D CA -1.096 53.112 54.000 0.347 0.000 0.808 123 D CB 0.611 41.530 40.800 0.198 0.000 1.448 123 D HN 0.073 nan 8.370 nan 0.000 0.433 124 I N 0.624 121.360 120.570 0.277 0.000 2.394 124 I HA -0.169 4.001 4.170 0.000 0.000 0.251 124 I C 2.397 178.577 176.117 0.105 0.000 1.136 124 I CA 1.472 62.833 61.300 0.102 0.000 1.425 124 I CB -0.260 37.781 38.000 0.070 0.000 1.079 124 I HN 0.575 nan 8.210 nan 0.000 0.425 125 A N -0.196 122.694 122.820 0.116 0.000 1.872 125 A HA -0.196 4.124 4.320 0.000 0.000 0.214 125 A C 2.500 180.137 177.584 0.088 0.000 1.187 125 A CA 2.021 54.108 52.037 0.082 0.000 0.614 125 A CB -0.706 18.336 19.000 0.070 0.000 0.826 125 A HN 0.360 nan 8.150 nan 0.000 0.442 126 S N -1.606 114.177 115.700 0.137 0.000 2.368 126 S HA -0.128 4.342 4.470 0.000 0.000 0.224 126 S C 1.779 176.454 174.600 0.125 0.000 1.029 126 S CA 1.394 59.668 58.200 0.123 0.000 0.988 126 S CB -0.533 62.758 63.200 0.152 0.000 0.838 126 S HN 0.515 nan 8.310 nan 0.000 0.462 127 F N 2.108 122.081 119.950 0.038 0.000 2.126 127 F HA -0.075 4.452 4.527 -0.000 0.000 0.299 127 F C 2.658 178.393 175.800 -0.107 0.000 1.096 127 F CA 1.735 59.709 58.000 -0.044 0.000 1.255 127 F CB -0.695 38.141 39.000 -0.273 0.000 0.997 127 F HN 0.284 nan 8.300 nan 0.000 0.479 128 S N -0.628 115.112 115.700 0.067 0.000 2.500 128 S HA -0.092 4.378 4.470 0.000 0.000 0.239 128 S C 1.627 176.166 174.600 -0.102 0.000 0.989 128 S CA 0.848 59.035 58.200 -0.021 0.000 0.951 128 S CB -0.671 62.533 63.200 0.007 0.000 0.759 128 S HN 0.169 nan 8.310 nan 0.000 0.523 129 V N 1.422 121.272 119.914 -0.106 0.000 2.277 129 V HA -0.046 4.074 4.120 0.000 0.000 0.203 129 V C 2.161 178.167 176.094 -0.146 0.000 0.984 129 V CA 1.575 63.812 62.300 -0.105 0.000 1.076 129 V CB -0.741 31.042 31.823 -0.067 0.000 0.681 129 V HN 0.356 nan 8.190 nan 0.000 0.468 130 D N 0.074 120.382 120.400 -0.153 0.000 2.350 130 D HA -0.009 4.631 4.640 0.000 0.000 0.216 130 D C -1.758 174.415 176.300 -0.212 0.000 0.968 130 D CA 0.176 54.079 54.000 -0.162 0.000 0.894 130 D CB -0.988 39.727 40.800 -0.141 0.000 0.909 130 D HN 0.377 nan 8.370 nan 0.000 0.520 131 P HA -0.199 nan 4.420 nan 0.000 0.014 131 P C -0.856 176.241 177.300 -0.339 0.000 0.563 131 P CA 0.596 63.484 63.100 -0.352 0.000 1.035 131 P CB -1.734 29.833 31.700 -0.221 0.000 1.908 132 Q N -0.507 119.051 119.800 -0.404 0.000 3.135 132 Q HA 0.353 4.693 4.340 0.000 0.000 0.344 132 Q C 0.430 176.060 176.000 -0.617 0.000 1.321 132 Q CA -0.865 54.664 55.803 -0.457 0.000 1.050 132 Q CB -0.006 28.427 28.738 -0.510 0.000 1.498 132 Q HN 0.315 nan 8.270 nan 0.000 0.503 133 L N 1.934 122.943 121.223 -0.357 0.000 2.822 133 L HA -0.213 4.127 4.340 0.000 0.000 0.288 133 L C 0.233 177.026 176.870 -0.128 0.000 1.182 133 L CA 0.423 55.173 54.840 -0.150 0.000 0.936 133 L CB -0.360 41.649 42.059 -0.082 0.000 1.269 133 L HN 0.525 nan 8.230 nan 0.000 0.476 134 Y N 2.357 122.753 120.300 0.161 0.000 2.347 134 Y HA -0.003 4.547 4.550 0.000 0.000 0.294 134 Y C 1.660 177.559 175.900 -0.001 0.000 1.117 134 Y CA 0.196 58.318 58.100 0.036 0.000 1.184 134 Y CB 0.019 38.455 38.460 -0.041 0.000 1.047 134 Y HN 0.769 nan 8.280 nan 0.000 0.546 135 c N -0.826 117.923 118.600 0.247 0.000 2.407 135 c HA 0.379 4.949 4.570 0.000 0.000 0.366 135 c C 1.472 175.678 174.090 0.194 0.000 1.213 135 c CA -1.127 55.330 56.329 0.214 0.000 2.011 135 c CB 1.334 44.056 42.510 0.354 0.000 2.306 135 c HN 0.343 nan 8.230 nan 0.000 0.527 136 D N 0.162 120.680 120.400 0.197 0.000 2.126 136 D HA -0.097 4.543 4.640 0.000 0.000 0.190 136 D C -0.025 176.216 176.300 -0.099 0.000 1.001 136 D CA 2.138 56.171 54.000 0.055 0.000 0.841 136 D CB -0.294 40.597 40.800 0.152 0.000 0.949 136 D HN 0.755 nan 8.370 nan 0.000 0.446 137 Y N 0.350 120.769 120.300 0.198 0.000 2.341 137 Y HA 0.359 4.909 4.550 -0.000 0.000 0.338 137 Y C 0.276 176.287 175.900 0.185 0.000 0.965 137 Y CA -0.778 57.425 58.100 0.172 0.000 1.108 137 Y CB 1.185 39.749 38.460 0.173 0.000 1.180 137 Y HN -0.238 nan 8.280 nan 0.000 0.458 138 N N 2.557 121.447 118.700 0.318 0.000 2.407 138 N HA 0.417 5.157 4.740 0.000 0.000 0.277 138 N C -1.659 174.037 175.510 0.309 0.000 0.995 138 N CA -0.495 52.777 53.050 0.370 0.000 0.903 138 N CB 3.010 41.693 38.487 0.326 0.000 1.218 138 N HN 0.433 nan 8.380 nan 0.000 0.487 139 V N 2.848 122.963 119.914 0.335 0.000 2.407 139 V HA 0.397 4.517 4.120 0.000 0.000 0.291 139 V C -0.831 175.465 176.094 0.337 0.000 1.018 139 V CA -0.580 61.875 62.300 0.259 0.000 0.842 139 V CB 1.459 33.393 31.823 0.184 0.000 0.996 139 V HN 0.350 nan 8.190 nan 0.000 0.426 140 V N 8.332 128.407 119.914 0.268 0.000 2.394 140 V HA 0.566 4.686 4.120 0.000 0.000 0.282 140 V C -0.567 175.641 176.094 0.190 0.000 1.031 140 V CA -0.575 61.875 62.300 0.249 0.000 0.881 140 V CB 1.576 33.440 31.823 0.068 0.000 0.982 140 V HN 0.832 nan 8.190 nan 0.000 0.451 141 L N 8.115 129.501 121.223 0.270 0.000 2.265 141 L HA 0.541 4.881 4.340 0.000 0.000 0.288 141 L C 0.133 177.218 176.870 0.358 0.000 1.058 141 L CA 0.522 55.540 54.840 0.296 0.000 0.809 141 L CB 1.166 43.431 42.059 0.344 0.000 1.179 141 L HN 0.600 nan 8.230 nan 0.000 0.429 142 M N 4.226 123.993 119.600 0.278 0.000 2.125 142 M HA 0.319 4.799 4.480 0.000 0.000 0.321 142 M C -0.116 176.365 176.300 0.301 0.000 0.983 142 M CA -0.564 54.897 55.300 0.269 0.000 0.934 142 M CB 1.643 34.310 32.600 0.112 0.000 1.542 142 M HN 0.357 nan 8.290 nan 0.000 0.424 143 K N 3.860 124.484 120.400 0.375 0.000 2.284 143 K HA 0.156 4.476 4.320 0.000 0.000 0.287 143 K C -0.901 175.833 176.600 0.223 0.000 1.081 143 K CA -0.226 56.243 56.287 0.304 0.000 0.910 143 K CB 0.564 33.293 32.500 0.382 0.000 1.088 143 K HN 0.725 nan 8.250 nan 0.000 0.478 144 Y N 4.752 125.063 120.300 0.019 0.000 2.815 144 Y HA -0.139 4.411 4.550 0.000 0.000 0.346 144 Y C -0.771 175.106 175.900 -0.038 0.000 1.267 144 Y CA -0.114 57.979 58.100 -0.011 0.000 1.604 144 Y CB 0.364 38.804 38.460 -0.032 0.000 1.218 144 Y HN 0.466 nan 8.280 nan 0.000 0.527 145 D N 5.992 126.717 120.400 0.541 0.000 2.462 145 D HA 0.264 4.904 4.640 0.000 0.000 0.245 145 D C 0.456 176.955 176.300 0.331 0.000 1.122 145 D CA -0.109 54.106 54.000 0.358 0.000 0.864 145 D CB 1.863 42.766 40.800 0.171 0.000 1.098 145 D HN 0.743 nan 8.370 nan 0.000 0.541 146 A N 1.653 124.814 122.820 0.569 0.000 2.067 146 A HA -0.090 4.230 4.320 0.000 0.000 0.219 146 A C 1.838 179.478 177.584 0.094 0.000 1.158 146 A CA 1.203 53.433 52.037 0.322 0.000 0.661 146 A CB -0.064 19.245 19.000 0.516 0.000 0.801 146 A HN 0.462 nan 8.150 nan 0.000 0.452 147 T N -0.040 114.573 114.554 0.098 0.000 3.043 147 T HA 0.132 4.482 4.350 0.000 0.000 0.263 147 T C 1.262 175.981 174.700 0.032 0.000 1.094 147 T CA 0.640 62.771 62.100 0.052 0.000 1.127 147 T CB -0.163 68.736 68.868 0.051 0.000 0.905 147 T HN 0.362 nan 8.240 nan 0.000 0.490 148 L N 1.253 122.499 121.223 0.037 0.000 2.629 148 L HA 0.202 4.542 4.340 0.000 0.000 0.230 148 L C 2.312 179.179 176.870 -0.005 0.000 1.151 148 L CA -0.064 54.791 54.840 0.026 0.000 0.924 148 L CB -0.293 41.796 42.059 0.050 0.000 1.137 148 L HN 0.148 nan 8.230 nan 0.000 0.457 149 Q N 1.396 121.170 119.800 -0.043 0.000 2.065 149 Q HA -0.292 4.048 4.340 0.000 0.000 0.213 149 Q C 2.055 178.028 176.000 -0.046 0.000 1.012 149 Q CA 2.289 58.043 55.803 -0.082 0.000 0.876 149 Q CB -0.395 28.277 28.738 -0.111 0.000 0.954 149 Q HN 0.437 nan 8.270 nan 0.000 0.413 150 L N 0.335 121.542 121.223 -0.027 0.000 2.201 150 L HA -0.129 4.211 4.340 0.000 0.000 0.212 150 L C 1.271 178.137 176.870 -0.006 0.000 1.105 150 L CA 1.839 56.670 54.840 -0.014 0.000 0.775 150 L CB -0.459 41.596 42.059 -0.006 0.000 0.913 150 L HN 0.249 nan 8.230 nan 0.000 0.440 151 D N -0.767 119.632 120.400 -0.001 0.000 2.144 151 D HA -0.199 4.441 4.640 0.000 0.000 0.200 151 D C 2.217 178.520 176.300 0.004 0.000 0.978 151 D CA 1.604 55.608 54.000 0.007 0.000 0.833 151 D CB -0.136 40.675 40.800 0.020 0.000 0.961 151 D HN 0.404 nan 8.370 nan 0.000 0.470 152 M N 0.433 120.032 119.600 -0.001 0.000 2.132 152 M HA -0.106 4.374 4.480 0.000 0.000 0.263 152 M C 2.296 178.594 176.300 -0.004 0.000 1.065 152 M CA 1.000 56.296 55.300 -0.006 0.000 1.122 152 M CB -0.169 32.422 32.600 -0.016 0.000 1.365 152 M HN -0.111 nan 8.290 nan 0.000 0.411 153 S N 0.261 115.957 115.700 -0.007 0.000 2.356 153 S HA -0.108 4.362 4.470 0.000 0.000 0.223 153 S C 1.779 176.390 174.600 0.018 0.000 1.032 153 S CA 1.073 59.275 58.200 0.003 0.000 1.005 153 S CB -0.316 62.882 63.200 -0.002 0.000 0.867 153 S HN 0.413 nan 8.310 nan 0.000 0.449 154 E N 1.051 121.256 120.200 0.008 0.000 2.106 154 E HA -0.048 4.302 4.350 0.000 0.000 0.192 154 E C 2.097 178.695 176.600 -0.004 0.000 0.984 154 E CA 0.552 56.952 56.400 0.000 0.000 0.806 154 E CB -0.483 29.208 29.700 -0.015 0.000 0.750 154 E HN 0.345 nan 8.360 nan 0.000 0.458 155 L N 0.787 122.011 121.223 0.001 0.000 2.109 155 L HA -0.021 4.319 4.340 0.000 0.000 0.207 155 L C 2.181 179.070 176.870 0.032 0.000 1.086 155 L CA 1.669 56.514 54.840 0.008 0.000 0.760 155 L CB -0.560 41.509 42.059 0.018 0.000 0.910 155 L HN 0.033 nan 8.230 nan 0.000 0.437 156 A N -0.773 122.069 122.820 0.037 0.000 1.858 156 A HA -0.271 4.049 4.320 0.000 0.000 0.216 156 A C 2.110 179.750 177.584 0.092 0.000 1.190 156 A CA 1.792 53.860 52.037 0.053 0.000 0.617 156 A CB -1.045 17.979 19.000 0.038 0.000 0.827 156 A HN 0.508 nan 8.150 nan 0.000 0.443 157 D N -0.303 120.163 120.400 0.110 0.000 2.190 157 D HA -0.143 4.497 4.640 0.000 0.000 0.200 157 D C 1.733 178.261 176.300 0.380 0.000 0.992 157 D CA 1.248 55.373 54.000 0.207 0.000 0.854 157 D CB -0.169 40.750 40.800 0.197 0.000 0.936 157 D HN 0.467 nan 8.370 nan 0.000 0.462 158 L N -0.509 120.843 121.223 0.214 0.000 2.102 158 L HA 0.022 4.362 4.340 0.000 0.000 0.202 158 L C 2.539 179.548 176.870 0.232 0.000 1.076 158 L CA 0.447 55.398 54.840 0.185 0.000 0.761 158 L CB -0.154 41.846 42.059 -0.098 0.000 0.921 158 L HN 0.056 nan 8.230 nan 0.000 0.444 159 I N -0.312 120.330 120.570 0.120 0.000 2.193 159 I HA -0.272 3.898 4.170 0.000 0.000 0.240 159 I C 2.288 178.461 176.117 0.092 0.000 1.084 159 I CA 1.221 62.570 61.300 0.082 0.000 1.365 159 I CB -0.175 37.855 38.000 0.049 0.000 1.064 159 I HN 0.185 nan 8.210 nan 0.000 0.410 160 L N 0.291 121.569 121.223 0.091 0.000 2.353 160 L HA -0.144 4.196 4.340 0.000 0.000 0.220 160 L C 0.405 177.294 176.870 0.031 0.000 1.133 160 L CA 1.033 55.909 54.840 0.060 0.000 0.798 160 L CB -0.703 41.388 42.059 0.053 0.000 0.922 160 L HN 0.351 nan 8.230 nan 0.000 0.445 161 N N -1.072 117.665 118.700 0.061 0.000 2.402 161 N HA 0.253 4.993 4.740 0.000 0.000 0.294 161 N C -0.685 174.756 175.510 -0.116 0.000 1.203 161 N CA -0.713 52.282 53.050 -0.092 0.000 0.838 161 N CB 1.457 39.798 38.487 -0.244 0.000 1.306 161 N HN -0.129 nan 8.380 nan 0.000 0.510 162 E N 0.570 120.597 120.200 -0.289 0.000 2.167 162 E HA 0.274 4.624 4.350 0.000 0.000 0.284 162 E C -1.731 174.649 176.600 -0.366 0.000 1.016 162 E CA -0.244 56.012 56.400 -0.241 0.000 0.817 162 E CB 0.505 30.059 29.700 -0.243 0.000 1.080 162 E HN 0.315 nan 8.360 nan 0.000 0.397 163 W N 3.968 125.222 121.300 -0.077 0.000 2.781 163 W HA 0.547 5.207 4.660 0.000 0.000 0.345 163 W C -1.171 175.352 176.519 0.007 0.000 1.085 163 W CA -0.982 56.347 57.345 -0.026 0.000 1.198 163 W CB 1.388 30.861 29.460 0.022 0.000 1.423 163 W HN 0.368 nan 8.180 nan 0.000 0.532 164 L N 3.532 124.948 121.223 0.322 0.000 2.376 164 L HA 0.724 5.064 4.340 0.000 0.000 0.275 164 L C -1.021 176.040 176.870 0.319 0.000 0.987 164 L CA -0.318 54.700 54.840 0.295 0.000 0.828 164 L CB 0.709 42.828 42.059 0.100 0.000 1.249 164 L HN 0.545 nan 8.230 nan 0.000 0.409 165 c N 2.715 121.500 118.600 0.309 0.000 2.971 165 c HA 0.758 5.328 4.570 0.000 0.000 0.310 165 c C -0.566 173.630 174.090 0.177 0.000 1.285 165 c CA -0.971 55.494 56.329 0.227 0.000 1.593 165 c CB 2.179 44.810 42.510 0.201 0.000 2.076 165 c HN 0.819 nan 8.230 nan 0.000 0.472 166 N N 1.025 119.804 118.700 0.133 0.000 2.357 166 N HA 0.640 5.380 4.740 0.000 0.000 0.284 166 N C -3.131 172.426 175.510 0.078 0.000 1.236 166 N CA -0.993 52.102 53.050 0.075 0.000 0.774 166 N CB 2.108 40.614 38.487 0.031 0.000 1.534 166 N HN 0.431 nan 8.380 nan 0.000 0.478 167 P HA 0.408 nan 4.420 nan 0.000 0.286 167 P C -0.876 176.375 177.300 -0.081 0.000 1.261 167 P CA -0.390 62.732 63.100 0.036 0.000 0.821 167 P CB 1.175 32.939 31.700 0.107 0.000 1.013 168 M N 1.848 121.369 119.600 -0.131 0.000 2.393 168 M HA 0.274 4.754 4.480 0.000 0.000 0.316 168 M C -0.233 176.094 176.300 0.045 0.000 1.087 168 M CA -0.322 54.859 55.300 -0.198 0.000 0.937 168 M CB 1.790 34.099 32.600 -0.485 0.000 1.668 168 M HN 0.288 nan 8.290 nan 0.000 0.438 169 D N 3.554 124.116 120.400 0.270 0.000 2.485 169 D HA 0.330 4.970 4.640 0.000 0.000 0.229 169 D C 1.053 177.507 176.300 0.256 0.000 1.101 169 D CA -0.213 53.921 54.000 0.224 0.000 0.906 169 D CB 0.486 41.427 40.800 0.236 0.000 1.019 169 D HN 0.569 nan 8.370 nan 0.000 0.516 170 I N 1.415 122.080 120.570 0.157 0.000 2.315 170 I HA -0.297 3.873 4.170 0.000 0.000 0.251 170 I C 2.063 178.226 176.117 0.077 0.000 1.125 170 I CA 0.934 62.304 61.300 0.117 0.000 1.392 170 I CB -0.081 37.947 38.000 0.046 0.000 1.065 170 I HN 0.307 nan 8.210 nan 0.000 0.424 171 T N 1.221 115.810 114.554 0.057 0.000 2.614 171 T HA -0.080 4.270 4.350 0.000 0.000 0.263 171 T C 1.702 176.384 174.700 -0.030 0.000 1.055 171 T CA 1.101 63.210 62.100 0.015 0.000 1.162 171 T CB -0.102 68.774 68.868 0.014 0.000 0.863 171 T HN 0.109 nan 8.240 nan 0.000 0.414 172 L N -0.909 120.290 121.223 -0.039 0.000 2.509 172 L HA 0.319 4.659 4.340 0.000 0.000 0.222 172 L C -0.426 176.070 176.870 -0.623 0.000 1.123 172 L CA 0.813 55.474 54.840 -0.299 0.000 0.856 172 L CB -0.995 40.913 42.059 -0.251 0.000 0.985 172 L HN 0.344 nan 8.230 nan 0.000 0.456 173 Y N -0.892 119.320 120.300 -0.146 0.000 2.399 173 Y HA 0.332 4.882 4.550 0.000 0.000 0.327 173 Y C -0.289 175.288 175.900 -0.539 0.000 1.111 173 Y CA -1.719 56.150 58.100 -0.386 0.000 1.047 173 Y CB 1.067 39.218 38.460 -0.515 0.000 1.259 173 Y HN 0.050 nan 8.280 nan 0.000 0.434 174 Y N 1.261 121.400 120.300 -0.268 0.000 2.327 174 Y HA 0.709 5.259 4.550 0.000 0.000 0.336 174 Y C -1.100 174.681 175.900 -0.198 0.000 1.035 174 Y CA -1.342 56.670 58.100 -0.147 0.000 1.165 174 Y CB 0.369 38.820 38.460 -0.014 0.000 1.181 174 Y HN 0.528 nan 8.280 nan 0.000 0.494 175 Y N 2.045 122.388 120.300 0.073 0.000 2.698 175 Y HA 0.525 5.075 4.550 -0.000 0.000 0.349 175 Y C -0.233 175.774 175.900 0.178 0.000 1.242 175 Y CA -0.859 57.265 58.100 0.040 0.000 1.341 175 Y CB 1.064 39.529 38.460 0.010 0.000 1.558 175 Y HN 0.652 nan 8.280 nan 0.000 0.649 176 Q N -0.554 119.498 119.800 0.421 0.000 2.503 176 Q HA 0.378 4.718 4.340 0.000 0.000 0.268 176 Q C -2.189 173.922 176.000 0.185 0.000 0.982 176 Q CA -1.068 54.852 55.803 0.195 0.000 0.907 176 Q CB 1.452 30.224 28.738 0.055 0.000 1.467 176 Q HN 0.580 nan 8.270 nan 0.000 0.394 177 Q N 0.984 120.770 119.800 -0.023 0.000 2.230 177 Q HA 0.387 4.727 4.340 0.000 0.000 0.248 177 Q C -0.076 175.900 176.000 -0.040 0.000 0.915 177 Q CA 0.021 55.780 55.803 -0.074 0.000 0.900 177 Q CB 1.655 30.206 28.738 -0.311 0.000 1.229 177 Q HN 0.826 nan 8.270 nan 0.000 0.439 178 T N -0.290 114.256 114.554 -0.012 0.000 3.004 178 T HA 0.007 4.357 4.350 0.000 0.000 0.243 178 T C 0.066 174.753 174.700 -0.021 0.000 1.020 178 T CA 0.653 62.749 62.100 -0.007 0.000 1.145 178 T CB 0.190 69.064 68.868 0.011 0.000 0.876 178 T HN 0.698 nan 8.240 nan 0.000 0.449 179 D N 0.532 120.918 120.400 -0.024 0.000 2.714 179 D HA 0.142 4.782 4.640 0.000 0.000 0.278 179 D C 0.447 176.727 176.300 -0.034 0.000 1.102 179 D CA -0.574 53.409 54.000 -0.028 0.000 1.108 179 D CB 1.136 41.922 40.800 -0.023 0.000 1.444 179 D HN 0.265 nan 8.370 nan 0.000 0.568 180 E N -0.600 119.580 120.200 -0.033 0.000 2.510 180 E HA -0.046 4.304 4.350 0.000 0.000 0.202 180 E C 0.617 177.202 176.600 -0.025 0.000 1.072 180 E CA 0.667 57.048 56.400 -0.032 0.000 0.883 180 E CB -0.160 29.520 29.700 -0.033 0.000 0.818 180 E HN 0.433 nan 8.360 nan 0.000 0.548 181 A N 0.701 123.507 122.820 -0.022 0.000 2.469 181 A HA 0.155 4.475 4.320 0.000 0.000 0.245 181 A C 0.313 177.923 177.584 0.044 0.000 1.221 181 A CA -0.461 51.570 52.037 -0.010 0.000 0.946 181 A CB 0.265 19.235 19.000 -0.050 0.000 1.049 181 A HN 0.131 nan 8.150 nan 0.000 0.529 182 N N 1.568 120.281 118.700 0.023 0.000 2.457 182 N HA 0.317 5.057 4.740 0.000 0.000 0.250 182 N C -0.985 174.516 175.510 -0.016 0.000 0.982 182 N CA 0.090 53.161 53.050 0.036 0.000 0.941 182 N CB 0.495 38.990 38.487 0.013 0.000 1.120 182 N HN 0.059 nan 8.380 nan 0.000 0.505 183 K N 1.946 122.383 120.400 0.061 0.000 2.395 183 K HA 0.419 4.739 4.320 0.000 0.000 0.247 183 K C -0.833 175.832 176.600 0.108 0.000 0.973 183 K CA -0.512 55.764 56.287 -0.018 0.000 0.828 183 K CB 1.587 34.138 32.500 0.086 0.000 1.272 183 K HN 0.417 nan 8.250 nan 0.000 0.439 184 W N 2.821 124.124 121.300 0.004 0.000 2.288 184 W HA 0.428 5.088 4.660 0.000 0.000 0.325 184 W C -0.014 176.471 176.519 -0.057 0.000 1.019 184 W CA -0.959 56.373 57.345 -0.023 0.000 1.403 184 W CB -0.310 29.151 29.460 0.000 0.000 1.226 184 W HN 0.282 nan 8.180 nan 0.000 0.391 185 I N 4.358 124.994 120.570 0.110 0.000 2.297 185 I HA 0.146 4.316 4.170 0.000 0.000 0.291 185 I C 0.429 176.538 176.117 -0.013 0.000 1.033 185 I CA -0.094 61.192 61.300 -0.024 0.000 1.253 185 I CB 0.434 38.337 38.000 -0.162 0.000 1.396 185 I HN 0.131 nan 8.210 nan 0.000 0.476 186 S N 7.841 123.538 115.700 -0.006 0.000 2.532 186 S HA 0.907 5.377 4.470 0.000 0.000 0.301 186 S C -0.457 174.122 174.600 -0.034 0.000 1.083 186 S CA -0.868 57.322 58.200 -0.016 0.000 1.025 186 S CB 2.400 65.606 63.200 0.010 0.000 1.056 186 S HN 0.712 nan 8.310 nan 0.000 0.494 187 M N 0.681 120.256 119.600 -0.043 0.000 2.490 187 M HA 0.785 5.265 4.480 0.000 0.000 0.286 187 M C -0.700 175.575 176.300 -0.042 0.000 1.185 187 M CA -0.317 54.956 55.300 -0.045 0.000 0.912 187 M CB 1.491 34.052 32.600 -0.065 0.000 1.744 187 M HN 1.133 nan 8.290 nan 0.000 0.494 188 G N 1.140 109.920 108.800 -0.032 0.000 2.367 188 G HA2 0.260 4.220 3.960 0.000 0.000 0.272 188 G HA3 0.260 4.220 3.960 0.000 0.000 0.272 188 G C -0.382 174.509 174.900 -0.016 0.000 1.271 188 G CA 0.027 45.111 45.100 -0.028 0.000 0.893 188 G HN 0.748 nan 8.290 nan 0.000 0.485 189 S N -0.637 115.055 115.700 -0.013 0.000 2.365 189 S HA 0.105 4.575 4.470 0.000 0.000 0.221 189 S C 1.300 175.900 174.600 -0.001 0.000 1.037 189 S CA 2.003 60.200 58.200 -0.005 0.000 1.060 189 S CB -0.318 62.879 63.200 -0.005 0.000 0.974 189 S HN 1.418 nan 8.310 nan 0.000 0.427 190 S N -0.529 115.169 115.700 -0.003 0.000 2.721 190 S HA 0.377 4.847 4.470 0.000 0.000 0.264 190 S C -1.045 173.555 174.600 -0.000 0.000 1.161 190 S CA -0.667 57.534 58.200 0.001 0.000 1.113 190 S CB 0.852 64.053 63.200 0.002 0.000 1.079 190 S HN 0.421 nan 8.310 nan 0.000 0.479 191 c N 5.069 123.671 118.600 0.002 0.000 2.256 191 c HA 0.684 5.254 4.570 0.000 0.000 0.333 191 c C 0.281 174.380 174.090 0.015 0.000 1.183 191 c CA 0.017 56.349 56.329 0.005 0.000 1.692 191 c CB -0.978 41.535 42.510 0.004 0.000 2.274 191 c HN 0.865 nan 8.230 nan 0.000 0.509 192 T N 7.015 121.578 114.554 0.015 0.000 2.864 192 T HA 0.453 4.803 4.350 0.000 0.000 0.310 192 T C -0.367 174.352 174.700 0.032 0.000 1.040 192 T CA -0.059 62.054 62.100 0.022 0.000 0.977 192 T CB 0.325 69.200 68.868 0.012 0.000 0.976 192 T HN 0.497 nan 8.240 nan 0.000 0.459 193 I N 3.450 124.054 120.570 0.056 0.000 2.339 193 I HA 0.403 4.573 4.170 0.000 0.000 0.290 193 I C 0.196 176.383 176.117 0.117 0.000 0.994 193 I CA -0.792 60.560 61.300 0.087 0.000 1.191 193 I CB 1.271 39.342 38.000 0.118 0.000 1.343 193 I HN 0.275 nan 8.210 nan 0.000 0.458 194 K N 5.398 125.882 120.400 0.139 0.000 2.221 194 K HA 0.763 5.083 4.320 0.000 0.000 0.258 194 K C -1.081 175.726 176.600 0.344 0.000 0.944 194 K CA -0.764 55.650 56.287 0.211 0.000 0.823 194 K CB 3.026 35.636 32.500 0.183 0.000 1.113 194 K HN 0.268 nan 8.250 nan 0.000 0.431 195 V N 1.329 121.418 119.914 0.291 0.000 2.914 195 V HA 0.392 4.512 4.120 0.000 0.000 0.314 195 V C -1.105 174.900 176.094 -0.149 0.000 1.084 195 V CA -0.812 61.603 62.300 0.190 0.000 0.963 195 V CB 1.992 33.908 31.823 0.155 0.000 1.025 195 V HN 0.984 nan 8.190 nan 0.000 0.432 196 c N 6.552 124.939 118.600 -0.355 0.000 2.660 196 c HA 0.552 5.122 4.570 0.000 0.000 0.336 196 c C -2.759 171.120 174.090 -0.352 0.000 1.058 196 c CA -1.866 54.080 56.329 -0.638 0.000 1.368 196 c CB 1.120 42.777 42.510 -1.422 0.000 1.884 196 c HN 0.735 nan 8.230 nan 0.000 0.454 197 P HA 0.189 nan 4.420 nan 0.000 0.267 197 P C -0.961 176.317 177.300 -0.037 0.000 1.205 197 P CA 0.529 63.530 63.100 -0.165 0.000 0.765 197 P CB 0.721 32.294 31.700 -0.212 0.000 0.828 198 L N 3.526 124.805 121.223 0.094 0.000 2.317 198 L HA 0.391 4.731 4.340 0.000 0.000 0.281 198 L C 1.341 178.233 176.870 0.036 0.000 1.024 198 L CA -0.947 53.882 54.840 -0.018 0.000 0.810 198 L CB 1.118 43.092 42.059 -0.142 0.000 1.240 198 L HN 0.437 nan 8.230 nan 0.000 0.427 199 N N -0.112 118.585 118.700 -0.005 0.000 2.364 199 N HA 0.040 4.780 4.740 0.000 0.000 0.264 199 N C 0.573 176.101 175.510 0.031 0.000 1.263 199 N CA -0.165 52.895 53.050 0.017 0.000 0.959 199 N CB 0.661 39.147 38.487 -0.002 0.000 1.204 199 N HN 0.645 nan 8.380 nan 0.000 0.550 200 T N -2.583 111.994 114.554 0.039 0.000 3.541 200 T HA -0.005 4.345 4.350 0.000 0.000 0.255 200 T C 0.544 175.268 174.700 0.040 0.000 1.158 200 T CA 0.536 62.667 62.100 0.051 0.000 1.000 200 T CB -0.274 68.620 68.868 0.043 0.000 1.008 200 T HN 0.462 nan 8.240 nan 0.000 0.568 201 Q N -0.171 119.639 119.800 0.017 0.000 2.157 201 Q HA 0.168 4.508 4.340 0.000 0.000 0.235 201 Q C 0.452 176.437 176.000 -0.025 0.000 0.803 201 Q CA 0.278 56.083 55.803 0.003 0.000 0.967 201 Q CB 0.754 29.487 28.738 -0.009 0.000 1.150 201 Q HN 0.676 nan 8.270 nan 0.000 0.482 202 T N 0.483 114.995 114.554 -0.071 0.000 4.897 202 T HA -0.135 4.215 4.350 0.000 0.000 0.293 202 T C -0.364 174.217 174.700 -0.199 0.000 1.495 202 T CA 0.236 62.204 62.100 -0.221 0.000 2.723 202 T CB -1.302 67.475 68.868 -0.152 0.000 1.638 202 T HN 0.011 nan 8.240 nan 0.000 1.013 203 L N 1.119 122.264 121.223 -0.130 0.000 2.331 203 L HA 0.778 5.118 4.340 0.000 0.000 0.275 203 L C 1.240 178.042 176.870 -0.115 0.000 1.022 203 L CA -0.071 54.707 54.840 -0.104 0.000 0.812 203 L CB 0.864 42.886 42.059 -0.062 0.000 1.257 203 L HN 0.305 nan 8.230 nan 0.000 0.435 204 G N 2.161 110.892 108.800 -0.115 0.000 2.636 204 G HA2 0.450 4.410 3.960 0.000 0.000 0.246 204 G HA3 0.450 4.410 3.960 0.000 0.000 0.246 204 G C -0.389 174.451 174.900 -0.101 0.000 1.216 204 G CA -0.245 44.773 45.100 -0.137 0.000 0.854 204 G HN 0.524 nan 8.290 nan 0.000 0.572 205 I N 1.263 121.767 120.570 -0.111 0.000 2.563 205 I HA 0.399 4.569 4.170 0.000 0.000 0.276 205 I C 0.864 176.927 176.117 -0.090 0.000 1.074 205 I CA 0.123 61.377 61.300 -0.077 0.000 1.124 205 I CB 1.318 39.286 38.000 -0.054 0.000 1.225 205 I HN 0.908 nan 8.210 nan 0.000 0.482 206 G N 4.327 113.083 108.800 -0.074 0.000 2.141 206 G HA2 -0.214 3.746 3.960 0.000 0.000 0.231 206 G HA3 -0.214 3.746 3.960 0.000 0.000 0.231 206 G C -0.017 174.832 174.900 -0.084 0.000 0.984 206 G CA -0.097 44.962 45.100 -0.067 0.000 0.660 206 G HN 0.807 nan 8.290 nan 0.000 0.525 207 c N -1.783 116.752 118.600 -0.107 0.000 3.312 207 c HA 0.779 5.349 4.570 0.000 0.000 0.332 207 c C -0.471 173.564 174.090 -0.092 0.000 1.340 207 c CA -1.692 54.564 56.329 -0.122 0.000 1.265 207 c CB 1.192 43.523 42.510 -0.297 0.000 1.563 207 c HN 0.527 nan 8.230 nan 0.000 0.471 208 L N 2.277 123.490 121.223 -0.017 0.000 2.276 208 L HA 0.424 4.764 4.340 0.000 0.000 0.286 208 L C 1.673 178.597 176.870 0.091 0.000 1.024 208 L CA 0.033 54.884 54.840 0.019 0.000 0.826 208 L CB 1.823 43.909 42.059 0.045 0.000 1.211 208 L HN 1.019 nan 8.230 nan 0.000 0.422 209 T N -2.747 111.821 114.554 0.023 0.000 3.093 209 T HA -0.156 4.194 4.350 0.000 0.000 0.270 209 T C 1.297 176.098 174.700 0.170 0.000 1.170 209 T CA 1.586 63.742 62.100 0.093 0.000 1.072 209 T CB -0.406 68.448 68.868 -0.024 0.000 0.863 209 T HN 0.645 nan 8.240 nan 0.000 0.562 210 T N 0.522 115.152 114.554 0.128 0.000 3.033 210 T HA 0.112 4.462 4.350 0.000 0.000 0.248 210 T C 0.357 175.097 174.700 0.068 0.000 1.040 210 T CA 0.242 62.388 62.100 0.076 0.000 1.133 210 T CB 0.065 68.955 68.868 0.037 0.000 0.895 210 T HN 0.369 nan 8.240 nan 0.000 0.465 211 D N 1.900 122.366 120.400 0.111 0.000 2.453 211 D HA 0.216 4.856 4.640 0.000 0.000 0.238 211 D C 1.054 177.406 176.300 0.086 0.000 1.088 211 D CA -0.252 53.781 54.000 0.055 0.000 0.854 211 D CB 1.462 42.290 40.800 0.047 0.000 1.076 211 D HN 0.150 nan 8.370 nan 0.000 0.533 212 T N 0.636 115.072 114.554 -0.195 0.000 3.139 212 T HA -0.019 4.331 4.350 0.000 0.000 0.267 212 T C 1.493 176.132 174.700 -0.101 0.000 1.164 212 T CA 0.634 62.398 62.100 -0.559 0.000 1.075 212 T CB -0.008 68.409 68.868 -0.752 0.000 0.904 212 T HN 0.289 nan 8.240 nan 0.000 0.540 213 A N 1.725 124.553 122.820 0.014 0.000 2.208 213 A HA 0.160 4.480 4.320 0.000 0.000 0.209 213 A C 2.380 180.030 177.584 0.110 0.000 1.161 213 A CA 0.987 53.050 52.037 0.043 0.000 0.782 213 A CB -0.634 18.379 19.000 0.021 0.000 0.816 213 A HN 0.676 nan 8.150 nan 0.000 0.477 214 T N -4.063 110.616 114.554 0.207 0.000 3.054 214 T HA 0.364 4.714 4.350 0.000 0.000 0.255 214 T C 0.307 175.138 174.700 0.219 0.000 1.035 214 T CA -0.460 61.746 62.100 0.176 0.000 0.941 214 T CB -0.415 68.529 68.868 0.127 0.000 1.026 214 T HN 0.010 nan 8.240 nan 0.000 0.533 215 F N 2.951 122.896 119.950 -0.008 0.000 2.472 215 F HA 0.433 4.960 4.527 0.000 0.000 0.312 215 F C 0.856 176.652 175.800 -0.006 0.000 1.256 215 F CA -0.988 57.008 58.000 -0.007 0.000 1.275 215 F CB 0.386 39.387 39.000 0.001 0.000 1.228 215 F HN 0.062 nan 8.300 nan 0.000 0.567 216 E N 0.721 120.997 120.200 0.126 0.000 2.129 216 E HA 0.155 4.505 4.350 0.000 0.000 0.268 216 E C -0.884 175.779 176.600 0.104 0.000 0.900 216 E CA -0.563 55.879 56.400 0.069 0.000 0.755 216 E CB 1.236 30.933 29.700 -0.006 0.000 1.117 216 E HN 0.498 nan 8.360 nan 0.000 0.410 217 E N 1.927 122.182 120.200 0.091 0.000 2.290 217 E HA 0.140 4.490 4.350 0.000 0.000 0.277 217 E C 0.531 177.173 176.600 0.070 0.000 1.035 217 E CA -0.190 56.261 56.400 0.085 0.000 0.873 217 E CB 0.664 30.402 29.700 0.064 0.000 1.029 217 E HN 0.357 nan 8.360 nan 0.000 0.419 218 V N 1.347 121.311 119.914 0.082 0.000 3.253 218 V HA 0.686 4.806 4.120 0.000 0.000 0.320 218 V C -0.110 176.025 176.094 0.068 0.000 1.442 218 V CA 0.209 62.554 62.300 0.074 0.000 1.097 218 V CB 0.251 32.131 31.823 0.095 0.000 1.008 218 V HN 0.526 nan 8.190 nan 0.000 0.463 219 A N -0.295 122.562 122.820 0.062 0.000 2.521 219 A HA 0.638 4.958 4.320 0.000 0.000 0.298 219 A C -0.375 177.234 177.584 0.041 0.000 1.044 219 A CA -0.015 52.052 52.037 0.050 0.000 0.911 219 A CB 0.797 19.832 19.000 0.058 0.000 1.376 219 A HN 0.229 nan 8.150 nan 0.000 0.392 220 T N 2.292 116.865 114.554 0.031 0.000 3.053 220 T HA 0.588 4.938 4.350 0.000 0.000 0.363 220 T C 0.541 175.253 174.700 0.020 0.000 1.239 220 T CA 0.737 62.852 62.100 0.025 0.000 1.071 220 T CB 0.637 69.519 68.868 0.023 0.000 1.089 220 T HN 2.357 nan 8.240 nan 0.000 0.527 221 A N 2.590 125.421 122.820 0.018 0.000 2.648 221 A HA -0.119 4.201 4.320 0.000 0.000 0.297 221 A C 0.383 177.975 177.584 0.014 0.000 1.467 221 A CA 0.341 52.386 52.037 0.014 0.000 0.731 221 A CB -1.357 17.650 19.000 0.012 0.000 1.085 221 A HN 0.603 nan 8.150 nan 0.000 0.437 222 E N -0.302 119.906 120.200 0.014 0.000 2.254 222 E HA 0.426 4.776 4.350 0.000 0.000 0.261 222 E C 0.847 177.451 176.600 0.006 0.000 1.051 222 E CA -0.674 55.733 56.400 0.012 0.000 0.902 222 E CB 0.701 30.409 29.700 0.012 0.000 1.168 222 E HN 0.470 nan 8.360 nan 0.000 0.423 223 K N -0.203 120.200 120.400 0.005 0.000 2.352 223 K HA 0.165 4.485 4.320 0.000 0.000 0.194 223 K C -0.076 176.515 176.600 -0.016 0.000 1.038 223 K CA 0.077 56.364 56.287 -0.001 0.000 1.023 223 K CB 0.454 32.961 32.500 0.011 0.000 0.840 223 K HN 0.146 nan 8.250 nan 0.000 0.519 224 L N 0.219 121.431 121.223 -0.019 0.000 2.588 224 L HA 0.350 4.690 4.340 0.000 0.000 0.263 224 L C -1.999 174.852 176.870 -0.032 0.000 0.935 224 L CA -0.589 54.227 54.840 -0.039 0.000 0.891 224 L CB 2.268 44.295 42.059 -0.053 0.000 1.318 224 L HN -0.327 nan 8.230 nan 0.000 0.409 225 V N 6.309 126.201 119.914 -0.036 0.000 2.668 225 V HA 0.498 4.618 4.120 0.000 0.000 0.304 225 V C -0.492 175.587 176.094 -0.025 0.000 1.071 225 V CA -0.331 61.959 62.300 -0.016 0.000 0.894 225 V CB 2.092 33.926 31.823 0.018 0.000 1.008 225 V HN 0.614 nan 8.190 nan 0.000 0.425 226 I N 4.294 124.842 120.570 -0.037 0.000 2.347 226 I HA 0.319 4.489 4.170 0.000 0.000 0.283 226 I C 0.307 176.428 176.117 0.006 0.000 1.058 226 I CA -0.089 61.180 61.300 -0.051 0.000 1.202 226 I CB 1.498 39.422 38.000 -0.126 0.000 1.386 226 I HN 0.574 nan 8.210 nan 0.000 0.475 227 T N 3.470 118.064 114.554 0.066 0.000 2.889 227 T HA 0.203 4.553 4.350 0.000 0.000 0.291 227 T C -0.319 174.343 174.700 -0.064 0.000 0.995 227 T CA -0.515 61.630 62.100 0.074 0.000 1.092 227 T CB 1.589 70.603 68.868 0.243 0.000 0.954 227 T HN 0.460 nan 8.240 nan 0.000 0.506 228 D N 2.008 122.352 120.400 -0.093 0.000 2.757 228 D HA 0.463 5.103 4.640 0.000 0.000 0.249 228 D C -0.957 175.243 176.300 -0.167 0.000 1.168 228 D CA -0.450 53.443 54.000 -0.179 0.000 0.870 228 D CB 1.914 42.662 40.800 -0.086 0.000 1.411 228 D HN 0.314 nan 8.370 nan 0.000 0.525 229 V N 1.636 121.387 119.914 -0.272 0.000 3.046 229 V HA 0.374 4.494 4.120 0.000 0.000 0.316 229 V C 0.512 176.569 176.094 -0.062 0.000 1.104 229 V CA -1.112 61.134 62.300 -0.090 0.000 1.006 229 V CB 1.774 33.631 31.823 0.056 0.000 1.058 229 V HN 0.400 nan 8.190 nan 0.000 0.440 230 V N 2.341 122.285 119.914 0.050 0.000 2.506 230 V HA -0.036 4.084 4.120 0.000 0.000 0.296 230 V C 0.520 176.602 176.094 -0.021 0.000 1.004 230 V CA 0.404 62.718 62.300 0.024 0.000 1.150 230 V CB -0.643 31.219 31.823 0.065 0.000 0.911 230 V HN 0.838 nan 8.190 nan 0.000 0.476 231 D N 4.637 125.007 120.400 -0.050 0.000 2.525 231 D HA 0.193 4.833 4.640 0.000 0.000 0.235 231 D C 1.160 177.439 176.300 -0.035 0.000 1.137 231 D CA 1.621 55.583 54.000 -0.063 0.000 0.868 231 D CB 1.013 41.784 40.800 -0.049 0.000 1.180 231 D HN 1.030 nan 8.370 nan 0.000 0.465 232 G N 1.093 109.869 108.800 -0.040 0.000 2.212 232 G HA2 -0.164 3.796 3.960 0.000 0.000 0.255 232 G HA3 -0.164 3.796 3.960 0.000 0.000 0.255 232 G C -0.203 174.700 174.900 0.005 0.000 1.062 232 G CA -0.000 45.094 45.100 -0.010 0.000 0.815 232 G HN 0.462 nan 8.290 nan 0.000 0.497 233 V N 0.287 120.182 119.914 -0.031 0.000 2.733 233 V HA 0.448 4.568 4.120 0.000 0.000 0.306 233 V C -0.126 175.929 176.094 -0.065 0.000 1.084 233 V CA -1.602 60.712 62.300 0.022 0.000 0.905 233 V CB 1.924 33.836 31.823 0.148 0.000 1.010 233 V HN 0.321 nan 8.190 nan 0.000 0.424 234 N N 2.352 121.150 118.700 0.164 0.000 2.530 234 N HA 0.440 5.180 4.740 0.000 0.000 0.277 234 N C -0.715 175.110 175.510 0.525 0.000 1.168 234 N CA -0.088 53.160 53.050 0.330 0.000 0.979 234 N CB 0.783 39.700 38.487 0.716 0.000 1.141 234 N HN 0.770 nan 8.380 nan 0.000 0.459 235 H N -0.121 119.229 119.070 0.467 0.000 2.759 235 H HA 0.203 4.759 4.556 0.000 0.000 0.354 235 H C -0.454 175.060 175.328 0.311 0.000 1.074 235 H CA -0.812 55.432 56.048 0.327 0.000 1.226 235 H CB 2.460 32.468 29.762 0.410 0.000 1.648 235 H HN 0.220 nan 8.280 nan 0.000 0.529 236 K N 3.133 123.684 120.400 0.252 0.000 2.297 236 K HA 0.186 4.506 4.320 0.000 0.000 0.286 236 K C -0.967 175.834 176.600 0.335 0.000 1.053 236 K CA -0.576 55.864 56.287 0.256 0.000 0.940 236 K CB 0.774 33.387 32.500 0.189 0.000 1.019 236 K HN 0.303 nan 8.250 nan 0.000 0.475 237 L N 3.421 124.813 121.223 0.281 0.000 2.334 237 L HA 0.319 4.659 4.340 0.000 0.000 0.275 237 L C -0.981 176.004 176.870 0.192 0.000 1.036 237 L CA 0.032 55.010 54.840 0.230 0.000 0.807 237 L CB 1.650 43.739 42.059 0.049 0.000 1.231 237 L HN 0.630 nan 8.230 nan 0.000 0.438 238 D N 3.147 123.643 120.400 0.158 0.000 2.378 238 D HA 0.415 5.055 4.640 0.000 0.000 0.265 238 D C -1.198 175.105 176.300 0.006 0.000 1.229 238 D CA -0.231 53.772 54.000 0.006 0.000 0.914 238 D CB 0.841 41.521 40.800 -0.200 0.000 1.140 238 D HN 0.248 nan 8.370 nan 0.000 0.516 239 V N 1.475 121.391 119.914 0.002 0.000 3.109 239 V HA 0.471 4.591 4.120 0.000 0.000 0.317 239 V C 1.216 177.299 176.094 -0.018 0.000 1.074 239 V CA -0.710 61.590 62.300 -0.000 0.000 1.033 239 V CB 1.716 33.535 31.823 -0.007 0.000 1.111 239 V HN 0.652 nan 8.190 nan 0.000 0.458 240 T N -2.454 112.091 114.554 -0.014 0.000 3.540 240 T HA 0.063 4.413 4.350 0.000 0.000 0.269 240 T C 1.268 175.956 174.700 -0.019 0.000 1.481 240 T CA 0.166 62.254 62.100 -0.020 0.000 1.224 240 T CB -0.578 68.280 68.868 -0.016 0.000 1.192 240 T HN 0.939 nan 8.240 nan 0.000 0.756 241 T N -0.536 114.006 114.554 -0.021 0.000 2.882 241 T HA -0.244 4.106 4.350 0.000 0.000 0.268 241 T C 2.136 176.823 174.700 -0.022 0.000 1.104 241 T CA 1.165 63.252 62.100 -0.021 0.000 1.118 241 T CB -0.634 68.223 68.868 -0.019 0.000 0.831 241 T HN 0.656 nan 8.240 nan 0.000 0.529 242 A N 2.012 124.820 122.820 -0.020 0.000 1.858 242 A HA -0.048 4.272 4.320 0.000 0.000 0.216 242 A C 2.702 180.275 177.584 -0.019 0.000 1.190 242 A CA 2.343 54.369 52.037 -0.019 0.000 0.617 242 A CB -1.231 17.758 19.000 -0.018 0.000 0.827 242 A HN 0.739 nan 8.150 nan 0.000 0.443 243 T N -5.196 109.347 114.554 -0.017 0.000 3.040 243 T HA 0.293 4.643 4.350 0.000 0.000 0.250 243 T C 0.316 175.004 174.700 -0.019 0.000 1.058 243 T CA 0.268 62.359 62.100 -0.016 0.000 0.988 243 T CB -0.620 68.241 68.868 -0.011 0.000 0.993 243 T HN 0.322 nan 8.240 nan 0.000 0.519 244 c N 0.896 119.483 118.600 -0.021 0.000 2.667 244 c HA 0.814 5.384 4.570 0.000 0.000 0.323 244 c C -0.078 173.993 174.090 -0.032 0.000 1.214 244 c CA -0.489 55.826 56.329 -0.024 0.000 1.721 244 c CB 1.899 44.399 42.510 -0.016 0.000 2.275 244 c HN 0.454 nan 8.230 nan 0.000 0.491 245 T N 2.266 116.796 114.554 -0.040 0.000 2.879 245 T HA 0.525 4.875 4.350 0.000 0.000 0.290 245 T C -1.040 173.629 174.700 -0.051 0.000 0.993 245 T CA -0.070 61.999 62.100 -0.051 0.000 0.975 245 T CB 0.901 69.730 68.868 -0.066 0.000 0.981 245 T HN 0.582 nan 8.240 nan 0.000 0.439 246 I N 5.151 125.686 120.570 -0.059 0.000 2.406 246 I HA 0.652 4.822 4.170 0.000 0.000 0.290 246 I C -0.059 175.999 176.117 -0.098 0.000 0.999 246 I CA -0.790 60.468 61.300 -0.070 0.000 1.124 246 I CB 0.839 38.788 38.000 -0.085 0.000 1.289 246 I HN 0.693 nan 8.210 nan 0.000 0.441 247 R N 5.353 125.814 120.500 -0.065 0.000 3.151 247 R HA 0.550 4.890 4.340 0.000 0.000 0.231 247 R C -1.056 175.239 176.300 -0.008 0.000 1.511 247 R CA -0.982 55.090 56.100 -0.048 0.000 1.047 247 R CB 0.582 30.893 30.300 0.019 0.000 1.565 247 R HN 0.538 nan 8.270 nan 0.000 0.513 248 N N 0.288 119.016 118.700 0.046 0.000 2.284 248 N HA 0.333 5.073 4.740 0.000 0.000 0.300 248 N C -1.738 173.874 175.510 0.170 0.000 1.047 248 N CA -0.409 52.726 53.050 0.142 0.000 0.821 248 N CB 2.087 40.621 38.487 0.079 0.000 1.337 248 N HN 0.611 nan 8.380 nan 0.000 0.482 249 c N 2.268 120.993 118.600 0.207 0.000 2.609 249 c HA 0.510 5.080 4.570 0.000 0.000 0.313 249 c C -0.442 173.830 174.090 0.304 0.000 1.175 249 c CA -0.902 55.586 56.329 0.265 0.000 1.434 249 c CB 1.401 44.071 42.510 0.267 0.000 2.005 249 c HN 0.614 nan 8.230 nan 0.000 0.471 250 K N 2.156 122.717 120.400 0.267 0.000 2.274 250 K HA 0.461 4.781 4.320 0.000 0.000 0.262 250 K C -0.280 176.335 176.600 0.024 0.000 0.961 250 K CA -0.502 55.862 56.287 0.128 0.000 0.833 250 K CB 2.115 34.649 32.500 0.055 0.000 1.102 250 K HN 0.671 nan 8.250 nan 0.000 0.436 251 K N 2.673 122.956 120.400 -0.196 0.000 2.627 251 K HA 0.473 4.793 4.320 0.000 0.000 0.269 251 K C -0.095 176.238 176.600 -0.444 0.000 1.029 251 K CA -0.279 55.620 56.287 -0.647 0.000 1.026 251 K CB 0.488 32.460 32.500 -0.880 0.000 1.350 251 K HN 0.464 nan 8.250 nan 0.000 0.506 252 L N -2.152 118.772 121.223 -0.499 0.000 1.972 252 L HA 0.142 4.482 4.340 0.000 0.000 0.292 252 L C -0.839 175.855 176.870 -0.293 0.000 0.581 252 L CA 0.841 55.489 54.840 -0.319 0.000 1.200 252 L CB -0.721 41.183 42.059 -0.258 0.000 1.666 252 L HN 0.777 nan 8.230 nan 0.000 0.335 253 G N 3.091 111.741 108.800 -0.250 0.000 2.097 253 G HA2 0.337 4.297 3.960 0.000 0.000 0.256 253 G HA3 0.337 4.297 3.960 0.000 0.000 0.256 253 G C -2.394 172.389 174.900 -0.195 0.000 1.082 253 G CA 0.206 45.187 45.100 -0.199 0.000 0.956 253 G HN 0.487 nan 8.290 nan 0.000 0.420 254 P HA 0.032 nan 4.420 nan 0.000 0.270 254 P C 0.035 177.281 177.300 -0.090 0.000 1.221 254 P CA -0.152 62.880 63.100 -0.114 0.000 0.788 254 P CB 0.914 32.566 31.700 -0.082 0.000 0.904 255 R N 1.356 121.824 120.500 -0.054 0.000 2.428 255 R HA 0.152 4.492 4.340 0.000 0.000 0.294 255 R C 0.512 176.800 176.300 -0.020 0.000 1.000 255 R CA -0.456 55.621 56.100 -0.039 0.000 0.960 255 R CB 0.824 31.116 30.300 -0.014 0.000 1.076 255 R HN 0.449 nan 8.270 nan 0.000 0.475 256 E N 2.766 122.950 120.200 -0.027 0.000 2.320 256 E HA 0.130 4.480 4.350 0.000 0.000 0.234 256 E C -0.159 176.438 176.600 -0.005 0.000 1.290 256 E CA -0.064 56.330 56.400 -0.009 0.000 1.545 256 E CB 0.098 29.786 29.700 -0.021 0.000 1.379 256 E HN 0.444 nan 8.360 nan 0.000 0.437 257 N N -0.565 118.146 118.700 0.018 0.000 2.936 257 N HA -0.000 4.740 4.740 0.000 0.000 0.165 257 N C 0.570 176.149 175.510 0.115 0.000 1.621 257 N CA -0.437 52.640 53.050 0.046 0.000 1.214 257 N CB -0.152 38.332 38.487 -0.005 0.000 0.959 257 N HN 0.055 nan 8.380 nan 0.000 0.573 258 V N 1.425 121.399 119.914 0.100 0.000 3.221 258 V HA 0.122 4.242 4.120 0.000 0.000 0.253 258 V C -0.226 175.936 176.094 0.114 0.000 1.630 258 V CA 1.083 63.450 62.300 0.113 0.000 1.549 258 V CB 0.126 31.996 31.823 0.078 0.000 1.018 258 V HN 0.697 nan 8.190 nan 0.000 0.534 259 A N 5.449 128.342 122.820 0.121 0.000 3.044 259 A HA 0.523 4.843 4.320 0.000 0.000 0.289 259 A C -0.784 176.861 177.584 0.102 0.000 1.236 259 A CA -0.202 51.899 52.037 0.108 0.000 0.871 259 A CB 0.550 19.623 19.000 0.122 0.000 1.424 259 A HN 1.181 nan 8.150 nan 0.000 0.564 260 V N 2.799 122.763 119.914 0.083 0.000 2.475 260 V HA -0.007 4.113 4.120 0.000 0.000 0.292 260 V C 0.368 176.509 176.094 0.078 0.000 1.003 260 V CA 1.090 63.436 62.300 0.076 0.000 1.120 260 V CB -0.317 31.538 31.823 0.055 0.000 0.937 260 V HN 0.592 nan 8.190 nan 0.000 0.476 261 I N 5.275 125.901 120.570 0.094 0.000 2.321 261 I HA 0.324 4.494 4.170 0.000 0.000 0.291 261 I C 0.298 176.472 176.117 0.096 0.000 0.998 261 I CA -0.096 61.256 61.300 0.086 0.000 1.227 261 I CB 1.224 39.276 38.000 0.087 0.000 1.368 261 I HN 0.613 nan 8.210 nan 0.000 0.466 262 Q N 5.927 125.776 119.800 0.081 0.000 2.296 262 Q HA 0.441 4.781 4.340 0.000 0.000 0.257 262 Q C -1.222 174.839 176.000 0.102 0.000 0.942 262 Q CA -0.613 55.247 55.803 0.094 0.000 0.939 262 Q CB 1.566 30.346 28.738 0.071 0.000 1.198 262 Q HN 0.529 nan 8.270 nan 0.000 0.429 263 V N 3.045 123.043 119.914 0.140 0.000 2.435 263 V HA 0.763 4.883 4.120 0.000 0.000 0.290 263 V C 0.639 176.837 176.094 0.173 0.000 1.030 263 V CA 0.030 62.420 62.300 0.151 0.000 0.881 263 V CB 0.584 32.514 31.823 0.178 0.000 0.983 263 V HN 1.068 nan 8.190 nan 0.000 0.445 264 G N 2.760 111.655 108.800 0.157 0.000 2.796 264 G HA2 0.348 4.308 3.960 0.000 0.000 0.226 264 G HA3 0.348 4.308 3.960 0.000 0.000 0.226 264 G C 0.570 175.613 174.900 0.238 0.000 1.381 264 G CA -0.093 45.084 45.100 0.128 0.000 0.867 264 G HN 2.441 nan 8.290 nan 0.000 0.552 265 G N -1.481 107.440 108.800 0.201 0.000 2.742 265 G HA2 0.367 4.327 3.960 0.000 0.000 0.255 265 G HA3 0.367 4.327 3.960 0.000 0.000 0.255 265 G C 0.629 175.631 174.900 0.170 0.000 1.322 265 G CA 1.749 47.053 45.100 0.339 0.000 0.967 265 G HN 3.220 nan 8.290 nan 0.000 0.556 266 S N 0.798 116.597 115.700 0.165 0.000 2.590 266 S HA 0.567 5.037 4.470 0.000 0.000 0.286 266 S C -1.260 173.383 174.600 0.072 0.000 1.147 266 S CA 0.430 58.684 58.200 0.089 0.000 0.963 266 S CB 2.259 65.501 63.200 0.071 0.000 1.124 266 S HN 1.761 nan 8.310 nan 0.000 0.458 267 D N 1.048 121.476 120.400 0.046 0.000 2.689 267 D HA 0.879 5.519 4.640 0.000 0.000 0.255 267 D C -0.217 176.080 176.300 -0.004 0.000 1.113 267 D CA -1.054 52.961 54.000 0.026 0.000 1.115 267 D CB 1.279 42.099 40.800 0.033 0.000 1.334 267 D HN 0.938 nan 8.370 nan 0.000 0.621 268 V N -1.862 118.034 119.914 -0.031 0.000 3.047 268 V HA 0.252 4.372 4.120 0.000 0.000 0.266 268 V C -0.523 175.541 176.094 -0.050 0.000 1.900 268 V CA -0.755 61.526 62.300 -0.032 0.000 0.937 268 V CB 1.113 32.918 31.823 -0.029 0.000 1.366 268 V HN 0.795 nan 8.190 nan 0.000 0.442 269 L N -0.232 120.974 121.223 -0.029 0.000 3.380 269 L HA 0.603 4.943 4.340 0.000 0.000 0.222 269 L C -1.533 175.331 176.870 -0.010 0.000 1.677 269 L CA 0.113 54.938 54.840 -0.025 0.000 1.815 269 L CB 0.866 42.916 42.059 -0.014 0.000 1.804 269 L HN 1.043 nan 8.230 nan 0.000 0.583 270 D N -0.715 119.686 120.400 0.003 0.000 3.480 270 D HA 0.092 4.732 4.640 0.000 0.000 0.320 270 D C -0.910 175.407 176.300 0.028 0.000 1.020 270 D CA -0.393 53.614 54.000 0.011 0.000 0.708 270 D CB 0.090 40.895 40.800 0.007 0.000 1.663 270 D HN 0.314 nan 8.370 nan 0.000 0.543 271 I N -0.810 119.778 120.570 0.030 0.000 4.661 271 I HA 0.066 4.236 4.170 0.000 0.000 0.372 271 I C 0.107 176.248 176.117 0.040 0.000 1.209 271 I CA 0.181 61.511 61.300 0.051 0.000 1.313 271 I CB 1.053 39.078 38.000 0.043 0.000 1.949 271 I HN 0.578 nan 8.210 nan 0.000 0.651 272 T N -0.643 113.924 114.554 0.022 0.000 2.749 272 T HA 0.637 4.987 4.350 0.000 0.000 0.287 272 T C 0.914 175.624 174.700 0.017 0.000 0.970 272 T CA -0.199 61.909 62.100 0.013 0.000 0.980 272 T CB 2.430 71.299 68.868 0.001 0.000 0.924 272 T HN 0.124 nan 8.240 nan 0.000 0.456 273 A N 2.739 125.571 122.820 0.020 0.000 2.072 273 A HA 0.122 4.442 4.320 0.000 0.000 0.216 273 A C 1.273 178.861 177.584 0.006 0.000 1.156 273 A CA 0.567 52.614 52.037 0.017 0.000 0.701 273 A CB -0.451 18.562 19.000 0.023 0.000 0.816 273 A HN 0.946 nan 8.150 nan 0.000 0.458 274 D N -0.826 119.575 120.400 0.001 0.000 2.469 274 D HA 0.279 4.919 4.640 0.000 0.000 0.278 274 D C -2.124 174.174 176.300 -0.003 0.000 1.231 274 D CA -0.811 53.187 54.000 -0.004 0.000 1.075 274 D CB 0.278 41.073 40.800 -0.008 0.000 1.121 274 D HN 0.109 nan 8.370 nan 0.000 0.571 275 P HA 0.146 nan 4.420 nan 0.000 0.308 275 P C 0.827 178.124 177.300 -0.005 0.000 1.311 275 P CA 0.523 63.620 63.100 -0.004 0.000 1.044 275 P CB 0.739 32.437 31.700 -0.004 0.000 1.561 276 T N -3.639 110.911 114.554 -0.007 0.000 2.976 276 T HA 0.090 4.440 4.350 0.000 0.000 0.257 276 T C 0.997 175.692 174.700 -0.009 0.000 1.051 276 T CA 0.981 63.077 62.100 -0.008 0.000 1.141 276 T CB -0.864 67.999 68.868 -0.009 0.000 0.881 276 T HN -0.097 nan 8.240 nan 0.000 0.461 277 T N 1.840 116.388 114.554 -0.009 0.000 2.929 277 T HA 0.705 5.055 4.350 0.000 0.000 0.284 277 T C -0.902 173.793 174.700 -0.009 0.000 1.014 277 T CA -0.469 61.625 62.100 -0.011 0.000 1.051 277 T CB 1.387 70.247 68.868 -0.014 0.000 1.028 277 T HN 0.467 nan 8.240 nan 0.000 0.485 278 A N 4.195 127.010 122.820 -0.009 0.000 2.457 278 A HA 0.683 5.003 4.320 0.000 0.000 0.283 278 A C -2.791 174.789 177.584 -0.008 0.000 1.166 278 A CA -1.260 50.773 52.037 -0.007 0.000 0.740 278 A CB 0.752 19.749 19.000 -0.006 0.000 1.181 278 A HN 0.568 nan 8.150 nan 0.000 0.446 279 P HA 0.537 nan 4.420 nan 0.000 0.303 279 P C -1.400 175.897 177.300 -0.005 0.000 1.350 279 P CA -0.371 62.723 63.100 -0.010 0.000 0.880 279 P CB 1.699 33.389 31.700 -0.016 0.000 1.018 280 Q N 1.903 121.700 119.800 -0.005 0.000 2.394 280 Q HA 0.363 4.703 4.340 0.000 0.000 0.259 280 Q C 0.138 176.138 176.000 -0.001 0.000 1.021 280 Q CA -0.090 55.713 55.803 -0.001 0.000 0.805 280 Q CB 1.851 30.588 28.738 -0.001 0.000 1.226 280 Q HN 0.581 nan 8.270 nan 0.000 0.476 281 T N -1.650 112.906 114.554 0.003 0.000 2.948 281 T HA 0.403 4.753 4.350 0.000 0.000 0.285 281 T C 0.963 175.670 174.700 0.012 0.000 1.019 281 T CA -0.713 61.390 62.100 0.004 0.000 1.013 281 T CB 1.492 70.362 68.868 0.003 0.000 1.117 281 T HN 0.223 nan 8.240 nan 0.000 0.533 282 E N 0.659 120.867 120.200 0.015 0.000 2.152 282 E HA -0.070 4.280 4.350 0.000 0.000 0.192 282 E C 1.722 178.342 176.600 0.033 0.000 0.983 282 E CA 0.624 57.037 56.400 0.022 0.000 0.818 282 E CB -0.054 29.661 29.700 0.024 0.000 0.758 282 E HN 0.556 nan 8.360 nan 0.000 0.467 283 R N 0.519 121.041 120.500 0.037 0.000 2.535 283 R HA 0.181 4.521 4.340 0.000 0.000 0.233 283 R C 0.797 177.125 176.300 0.047 0.000 1.202 283 R CA 0.061 56.191 56.100 0.051 0.000 1.205 283 R CB -0.805 29.526 30.300 0.051 0.000 1.153 283 R HN 0.091 nan 8.270 nan 0.000 0.512 284 M N 2.053 121.675 119.600 0.038 0.000 1.949 284 M HA 0.293 4.773 4.480 0.000 0.000 0.234 284 M C -0.896 175.422 176.300 0.031 0.000 0.855 284 M CA -0.376 54.945 55.300 0.034 0.000 0.800 284 M CB 0.951 33.566 32.600 0.025 0.000 1.697 284 M HN 0.109 nan 8.290 nan 0.000 0.357 285 M N 1.314 120.937 119.600 0.038 0.000 2.494 285 M HA 0.670 5.150 4.480 0.000 0.000 0.300 285 M C -0.901 175.418 176.300 0.032 0.000 1.189 285 M CA -0.614 54.703 55.300 0.029 0.000 0.982 285 M CB 1.824 34.443 32.600 0.031 0.000 1.534 285 M HN 0.608 nan 8.290 nan 0.000 0.488 286 R N 1.575 122.087 120.500 0.022 0.000 2.604 286 R HA 0.726 5.066 4.340 0.000 0.000 0.281 286 R C -2.302 174.009 176.300 0.018 0.000 1.020 286 R CA -0.546 55.571 56.100 0.029 0.000 0.899 286 R CB 1.968 32.286 30.300 0.030 0.000 1.205 286 R HN 0.996 nan 8.270 nan 0.000 0.450 287 I N 3.131 123.716 120.570 0.025 0.000 2.466 287 I HA 0.225 4.395 4.170 0.000 0.000 0.289 287 I C -0.416 175.713 176.117 0.020 0.000 1.026 287 I CA -1.103 60.202 61.300 0.007 0.000 1.078 287 I CB 2.011 40.004 38.000 -0.012 0.000 1.249 287 I HN 0.553 nan 8.210 nan 0.000 0.429 288 N N 6.459 125.169 118.700 0.015 0.000 2.442 288 N HA -0.011 4.729 4.740 0.000 0.000 0.265 288 N C -0.636 174.896 175.510 0.037 0.000 1.138 288 N CA -0.182 52.892 53.050 0.041 0.000 0.956 288 N CB 1.234 39.739 38.487 0.030 0.000 1.067 288 N HN 0.538 nan 8.380 nan 0.000 0.474 289 W N 6.058 127.283 121.300 -0.125 0.000 2.251 289 W HA 0.040 4.700 4.660 -0.000 0.000 0.327 289 W C 0.025 176.454 176.519 -0.150 0.000 1.361 289 W CA 0.163 57.391 57.345 -0.195 0.000 1.234 289 W CB 0.610 29.928 29.460 -0.237 0.000 1.212 289 W HN 0.650 nan 8.180 nan 0.000 0.557 290 K N 4.132 124.156 120.400 -0.626 0.000 2.572 290 K HA 0.298 4.618 4.320 0.000 0.000 0.234 290 K C -0.146 176.103 176.600 -0.585 0.000 1.374 290 K CA -0.322 55.746 56.287 -0.365 0.000 0.771 290 K CB 0.473 32.842 32.500 -0.219 0.000 1.738 290 K HN 0.064 nan 8.250 nan 0.000 0.388 291 K N 0.173 120.179 120.400 -0.657 0.000 2.482 291 K HA 0.178 4.498 4.320 0.000 0.000 0.257 291 K C 0.240 176.465 176.600 -0.626 0.000 0.969 291 K CA -0.526 55.461 56.287 -0.499 0.000 0.842 291 K CB 1.380 33.824 32.500 -0.093 0.000 1.359 291 K HN 0.218 nan 8.250 nan 0.000 0.441 292 W N -0.143 120.889 121.300 -0.448 0.000 2.388 292 W HA -0.094 4.566 4.660 -0.000 0.000 0.294 292 W C 1.620 178.105 176.519 -0.058 0.000 1.212 292 W CA 0.385 57.527 57.345 -0.339 0.000 1.271 292 W CB -0.033 29.301 29.460 -0.211 0.000 1.126 292 W HN 0.707 nan 8.180 nan 0.000 0.535 293 W N 0.347 121.780 121.300 0.222 0.000 2.338 293 W HA -0.295 4.365 4.660 -0.000 0.000 0.304 293 W C 2.669 179.435 176.519 0.410 0.000 1.212 293 W CA 1.862 59.387 57.345 0.301 0.000 1.264 293 W CB -0.695 28.902 29.460 0.229 0.000 1.142 293 W HN -0.097 nan 8.180 nan 0.000 0.512 294 Q N 0.265 120.287 119.800 0.371 0.000 2.084 294 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 294 Q C 1.885 177.985 176.000 0.168 0.000 0.978 294 Q CA 2.496 58.422 55.803 0.205 0.000 0.844 294 Q CB -0.713 28.011 28.738 -0.024 0.000 0.898 294 Q HN 0.143 nan 8.270 nan 0.000 0.426 295 V N 0.272 120.187 119.914 0.000 0.000 2.252 295 V HA -0.273 3.847 4.120 0.000 0.000 0.249 295 V C 2.022 178.122 176.094 0.010 0.000 1.056 295 V CA 2.189 64.434 62.300 -0.092 0.000 1.022 295 V CB -0.798 30.853 31.823 -0.287 0.000 0.641 295 V HN 0.363 nan 8.190 nan 0.000 0.445 296 F N -1.272 118.745 119.950 0.111 0.000 2.134 296 F HA -0.176 4.351 4.527 0.000 0.000 0.299 296 F C 2.313 178.126 175.800 0.021 0.000 1.097 296 F CA 1.891 59.917 58.000 0.044 0.000 1.264 296 F CB -0.749 38.188 39.000 -0.104 0.000 1.001 296 F HN 0.084 nan 8.300 nan 0.000 0.479 297 Y N 0.237 120.692 120.300 0.258 0.000 2.128 297 Y HA -0.285 4.265 4.550 -0.000 0.000 0.284 297 Y C 2.670 178.611 175.900 0.069 0.000 1.154 297 Y CA 2.065 60.255 58.100 0.149 0.000 1.149 297 Y CB -1.245 37.305 38.460 0.151 0.000 0.976 297 Y HN -0.051 nan 8.280 nan 0.000 0.505 298 T N -0.693 114.008 114.554 0.245 0.000 2.708 298 T HA -0.181 4.169 4.350 0.000 0.000 0.266 298 T C 2.124 176.958 174.700 0.223 0.000 1.037 298 T CA 1.553 63.786 62.100 0.222 0.000 1.146 298 T CB -0.753 68.246 68.868 0.219 0.000 0.865 298 T HN 0.096 nan 8.240 nan 0.000 0.435 299 V N 1.146 121.153 119.914 0.155 0.000 2.332 299 V HA -0.166 3.954 4.120 0.000 0.000 0.248 299 V C 2.606 178.791 176.094 0.151 0.000 1.055 299 V CA 1.426 63.819 62.300 0.155 0.000 1.038 299 V CB -0.665 31.221 31.823 0.105 0.000 0.651 299 V HN 0.315 nan 8.190 nan 0.000 0.450 300 V N -0.082 119.834 119.914 0.003 0.000 2.283 300 V HA -0.218 3.902 4.120 0.000 0.000 0.243 300 V C 2.395 178.471 176.094 -0.030 0.000 1.039 300 V CA 2.170 64.358 62.300 -0.186 0.000 1.016 300 V CB -0.630 30.869 31.823 -0.540 0.000 0.650 300 V HN 0.579 nan 8.190 nan 0.000 0.449 301 D N -0.995 119.365 120.400 -0.067 0.000 2.311 301 D HA -0.180 4.460 4.640 0.000 0.000 0.212 301 D C 0.762 176.832 176.300 -0.383 0.000 0.972 301 D CA 1.302 55.172 54.000 -0.217 0.000 0.887 301 D CB -0.011 40.595 40.800 -0.323 0.000 0.915 301 D HN 0.666 nan 8.370 nan 0.000 0.497 302 Y N -1.228 119.145 120.300 0.122 0.000 2.696 302 Y HA 0.136 4.686 4.550 -0.000 0.000 0.255 302 Y C 1.620 177.611 175.900 0.152 0.000 1.103 302 Y CA -0.552 57.625 58.100 0.128 0.000 1.126 302 Y CB 0.700 39.218 38.460 0.096 0.000 1.197 302 Y HN -0.246 nan 8.280 nan 0.000 0.574 303 V N -0.300 119.796 119.914 0.304 0.000 2.287 303 V HA -0.352 3.768 4.120 0.000 0.000 0.248 303 V C 1.822 178.085 176.094 0.281 0.000 1.053 303 V CA 2.183 64.648 62.300 0.276 0.000 1.027 303 V CB -0.313 31.701 31.823 0.318 0.000 0.646 303 V HN 0.576 nan 8.190 nan 0.000 0.447 304 N N -0.056 118.861 118.700 0.362 0.000 2.188 304 N HA -0.150 4.590 4.740 0.000 0.000 0.184 304 N C 1.950 177.574 175.510 0.190 0.000 1.018 304 N CA 1.162 54.389 53.050 0.294 0.000 0.858 304 N CB -0.349 38.330 38.487 0.319 0.000 0.989 304 N HN 0.500 nan 8.380 nan 0.000 0.426 305 Q N 0.972 120.905 119.800 0.221 0.000 2.084 305 Q HA 0.005 4.345 4.340 0.000 0.000 0.202 305 Q C 2.333 178.410 176.000 0.127 0.000 0.978 305 Q CA 0.793 56.697 55.803 0.168 0.000 0.844 305 Q CB -0.318 28.540 28.738 0.199 0.000 0.898 305 Q HN 0.482 nan 8.270 nan 0.000 0.426 306 I N 0.258 120.919 120.570 0.151 0.000 2.252 306 I HA -0.228 3.942 4.170 0.000 0.000 0.245 306 I C 2.107 178.296 176.117 0.121 0.000 1.102 306 I CA 0.604 61.979 61.300 0.124 0.000 1.385 306 I CB -0.241 37.841 38.000 0.136 0.000 1.064 306 I HN 0.135 nan 8.210 nan 0.000 0.414 307 I N 0.613 121.248 120.570 0.109 0.000 2.252 307 I HA -0.291 3.879 4.170 0.000 0.000 0.245 307 I C 2.567 178.748 176.117 0.107 0.000 1.102 307 I CA 1.548 62.889 61.300 0.068 0.000 1.385 307 I CB -1.161 36.810 38.000 -0.049 0.000 1.064 307 I HN 0.425 nan 8.210 nan 0.000 0.414 308 Q N 0.871 120.720 119.800 0.082 0.000 2.226 308 Q HA -0.149 4.191 4.340 0.000 0.000 0.204 308 Q C 1.997 178.048 176.000 0.085 0.000 0.975 308 Q CA 1.589 57.436 55.803 0.073 0.000 0.866 308 Q CB 0.070 28.839 28.738 0.053 0.000 0.915 308 Q HN 0.491 nan 8.270 nan 0.000 0.440 309 A N 0.290 123.164 122.820 0.091 0.000 2.235 309 A HA -0.007 4.313 4.320 0.000 0.000 0.208 309 A C 1.524 179.166 177.584 0.097 0.000 1.172 309 A CA 0.799 52.883 52.037 0.079 0.000 0.786 309 A CB -0.272 18.769 19.000 0.068 0.000 0.804 309 A HN 0.623 nan 8.150 nan 0.000 0.479 310 M N -4.311 115.378 119.600 0.148 0.000 2.940 310 M HA 0.612 5.092 4.480 0.000 0.000 0.162 310 M C 0.407 176.813 176.300 0.176 0.000 1.557 310 M CA 0.398 55.801 55.300 0.172 0.000 1.498 310 M CB 0.455 33.211 32.600 0.260 0.000 0.812 310 M HN 0.154 nan 8.290 nan 0.000 0.520 311 S N -0.053 115.842 115.700 0.325 0.000 3.371 311 S HA 0.054 4.524 4.470 0.000 0.000 0.645 311 S C -1.369 173.305 174.600 0.123 0.000 0.757 311 S CA -0.676 57.688 58.200 0.275 0.000 1.253 311 S CB -0.046 63.229 63.200 0.125 0.000 1.047 311 S HN 0.699 nan 8.310 nan 0.000 0.350 312 K N 2.316 122.808 120.400 0.153 0.000 2.159 312 K HA 0.683 5.003 4.320 0.000 0.000 0.266 312 K C -0.163 176.429 176.600 -0.013 0.000 0.975 312 K CA -0.156 56.147 56.287 0.027 0.000 0.865 312 K CB 0.659 33.262 32.500 0.172 0.000 1.087 312 K HN 0.892 nan 8.250 nan 0.000 0.446 313 R N 2.005 122.459 120.500 -0.077 0.000 1.924 313 R HA -0.120 4.220 4.340 0.000 0.000 0.385 313 R C -1.431 174.832 176.300 -0.063 0.000 1.107 313 R CA 0.649 56.715 56.100 -0.058 0.000 0.712 313 R CB -2.036 28.253 30.300 -0.018 0.000 2.408 313 R HN 0.733 nan 8.270 nan 0.000 0.483 314 S N 2.247 117.897 115.700 -0.084 0.000 2.699 314 S HA 0.038 4.508 4.470 0.000 0.000 0.277 314 S C 0.466 175.035 174.600 -0.052 0.000 1.062 314 S CA 0.101 58.259 58.200 -0.071 0.000 1.116 314 S CB 0.141 63.291 63.200 -0.084 0.000 0.977 314 S HN 0.688 nan 8.310 nan 0.000 0.498 315 R N 3.485 123.948 120.500 -0.062 0.000 3.892 315 R HA 0.015 4.355 4.340 0.000 0.000 0.229 315 R C -0.591 175.718 176.300 0.015 0.000 1.090 315 R CA 0.883 56.971 56.100 -0.020 0.000 0.947 315 R CB -1.713 28.579 30.300 -0.013 0.000 1.041 315 R HN 0.377 nan 8.270 nan 0.000 0.437 316 S N 3.837 119.559 115.700 0.036 0.000 2.437 316 S HA 0.525 4.995 4.470 0.000 0.000 0.305 316 S C 0.609 175.250 174.600 0.067 0.000 1.109 316 S CA -0.869 57.368 58.200 0.062 0.000 1.099 316 S CB 1.408 64.663 63.200 0.092 0.000 1.004 316 S HN 0.586 nan 8.310 nan 0.000 0.475 317 L N 0.968 122.221 121.223 0.049 0.000 5.766 317 L HA -0.251 4.089 4.340 0.000 0.000 0.272 317 L C -0.256 176.621 176.870 0.011 0.000 1.146 317 L CA 0.296 55.154 54.840 0.031 0.000 1.320 317 L CB -0.766 41.312 42.059 0.031 0.000 2.115 317 L HN 0.757 nan 8.230 nan 0.000 0.874 318 N N -0.169 118.522 118.700 -0.015 0.000 2.384 318 N HA 0.461 5.201 4.740 0.000 0.000 0.301 318 N C -0.773 174.680 175.510 -0.094 0.000 1.133 318 N CA 0.383 53.395 53.050 -0.065 0.000 0.853 318 N CB 1.789 40.235 38.487 -0.068 0.000 1.241 318 N HN 0.842 nan 8.380 nan 0.000 0.502 319 S N -0.502 115.097 115.700 -0.168 0.000 3.396 319 S HA -0.206 4.264 4.470 0.000 0.000 0.762 319 S C 1.012 175.579 174.600 -0.056 0.000 0.923 319 S CA 0.202 58.303 58.200 -0.165 0.000 1.297 319 S CB -0.969 62.118 63.200 -0.188 0.000 1.259 319 S HN 0.824 nan 8.310 nan 0.000 0.527 320 A N 6.638 129.439 122.820 -0.031 0.000 1.848 320 A HA 0.290 4.610 4.320 0.000 0.000 0.217 320 A C 2.562 180.236 177.584 0.148 0.000 1.220 320 A CA 3.372 55.451 52.037 0.070 0.000 0.645 320 A CB -1.986 17.048 19.000 0.057 0.000 0.842 320 A HN 2.837 nan 8.150 nan 0.000 0.451 321 A N -2.572 120.304 122.820 0.093 0.000 1.620 321 A HA -0.253 4.067 4.320 0.000 0.000 0.371 321 A C 0.985 178.736 177.584 0.278 0.000 2.153 321 A CA 2.443 54.544 52.037 0.105 0.000 1.078 321 A CB -1.613 17.408 19.000 0.036 0.000 1.472 321 A HN 2.245 nan 8.150 nan 0.000 0.715 322 F N -3.222 116.787 119.950 0.099 0.000 2.173 322 F HA 0.052 4.579 4.527 0.000 0.000 0.509 322 F C -0.682 175.228 175.800 0.184 0.000 1.273 322 F CA 1.086 59.160 58.000 0.122 0.000 1.634 322 F CB -1.159 37.901 39.000 0.101 0.000 2.601 322 F HN 1.282 nan 8.300 nan 0.000 0.728 323 Y N 7.679 127.805 120.300 -0.290 0.000 2.354 323 Y HA 0.628 5.178 4.550 0.000 0.000 0.330 323 Y C -1.326 174.466 175.900 -0.180 0.000 1.011 323 Y CA -0.960 57.048 58.100 -0.153 0.000 1.099 323 Y CB 1.122 39.531 38.460 -0.085 0.000 1.179 323 Y HN 0.451 nan 8.280 nan 0.000 0.442 324 Y N 0.000 119.677 120.300 -1.039 0.000 2.660 324 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 324 Y CA 0.000 57.651 58.100 -0.748 0.000 1.940 324 Y CB 0.000 38.238 38.460 -0.370 0.000 1.050 324 Y HN 0.000 nan 8.280 nan 0.000 0.758