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_L 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 FY 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 0.000 175.611 175.510 0.168 0.000 1.280 52 N CA 0.000 53.099 53.050 0.083 0.000 0.885 52 N CB 0.000 38.518 38.487 0.051 0.000 1.341 53 Y N 0.915 121.211 120.300 -0.008 0.000 4.916 53 Y HA -0.266 4.284 4.550 0.000 0.000 0.247 53 Y C 0.135 176.030 175.900 -0.009 0.000 0.962 53 Y CA 1.352 59.447 58.100 -0.009 0.000 1.933 53 Y CB -1.106 37.350 38.460 -0.006 0.000 1.451 53 Y HN 0.208 nan 8.280 nan 0.000 0.539 54 G N 0.335 109.187 108.800 0.087 0.000 2.495 54 G HA2 0.642 4.602 3.960 0.000 0.000 0.318 54 G HA3 0.642 4.602 3.960 0.000 0.000 0.318 54 G C -0.011 174.887 174.900 -0.003 0.000 1.257 54 G CA 0.047 45.169 45.100 0.037 0.000 0.962 54 G HN 0.466 nan 8.290 nan 0.000 0.483 55 I N 0.527 121.084 120.570 -0.023 0.000 3.156 55 I HA -0.064 4.106 4.170 0.000 0.000 0.375 55 I C 0.737 176.833 176.117 -0.035 0.000 0.885 55 I CA -0.289 60.994 61.300 -0.028 0.000 0.940 55 I CB 0.034 38.011 38.000 -0.040 0.000 3.409 55 I HN 0.353 nan 8.210 nan 0.000 0.934 56 N N 1.302 119.979 118.700 -0.038 0.000 2.376 56 N HA 0.232 4.972 4.740 0.000 0.000 0.177 56 N C 0.550 176.045 175.510 -0.025 0.000 1.024 56 N CA 0.987 54.012 53.050 -0.041 0.000 0.893 56 N CB 0.642 39.099 38.487 -0.051 0.000 0.980 56 N HN 0.298 nan 8.380 nan 0.000 0.439 57 L N 3.402 124.616 121.223 -0.015 0.000 2.324 57 L HA 0.325 4.665 4.340 0.000 0.000 0.274 57 L C -1.669 175.196 176.870 -0.008 0.000 1.012 57 L CA -1.514 53.321 54.840 -0.009 0.000 0.859 57 L CB 1.164 43.222 42.059 -0.002 0.000 1.224 57 L HN 0.000 nan 8.230 nan 0.000 0.429 58 P HA -0.175 nan 4.420 nan 0.000 0.296 58 P C -0.540 176.756 177.300 -0.007 0.000 1.913 58 P CA 0.519 63.614 63.100 -0.010 0.000 1.683 58 P CB 1.077 32.771 31.700 -0.010 0.000 0.413 59 I N -2.907 117.659 120.570 -0.008 0.000 2.934 59 I HA 0.225 4.395 4.170 0.000 0.000 0.306 59 I C 0.189 176.300 176.117 -0.009 0.000 1.110 59 I CA -0.790 60.506 61.300 -0.007 0.000 1.019 59 I CB 2.298 40.294 38.000 -0.007 0.000 1.227 59 I HN 0.194 nan 8.210 nan 0.000 0.434 60 T N 2.172 116.720 114.554 -0.011 0.000 2.889 60 T HA 0.281 4.631 4.350 0.000 0.000 0.291 60 T C 0.800 175.491 174.700 -0.016 0.000 0.995 60 T CA -0.345 61.747 62.100 -0.013 0.000 1.092 60 T CB 1.349 70.209 68.868 -0.013 0.000 0.954 60 T HN 0.885 nan 8.240 nan 0.000 0.506 61 G N 1.331 110.121 108.800 -0.016 0.000 3.233 61 G HA2 0.173 4.133 3.960 0.000 0.000 0.234 61 G HA3 0.173 4.133 3.960 0.000 0.000 0.234 61 G C 0.601 175.488 174.900 -0.022 0.000 1.137 61 G CA -0.468 44.622 45.100 -0.017 0.000 0.763 61 G HN 0.763 nan 8.290 nan 0.000 0.549 62 S N -0.080 115.605 115.700 -0.024 0.000 2.537 62 S HA 0.264 4.734 4.470 0.000 0.000 0.286 62 S C 0.358 174.934 174.600 -0.040 0.000 1.299 62 S CA -0.365 57.819 58.200 -0.027 0.000 1.067 62 S CB 1.243 64.428 63.200 -0.024 0.000 0.864 62 S HN 0.038 nan 8.310 nan 0.000 0.494 63 M N 3.309 122.886 119.600 -0.038 0.000 3.237 63 M HA 0.196 4.676 4.480 0.000 0.000 0.266 63 M C 0.803 177.068 176.300 -0.060 0.000 1.456 63 M CA -0.365 54.904 55.300 -0.053 0.000 1.593 63 M CB -0.667 31.914 32.600 -0.033 0.000 1.129 63 M HN 0.844 nan 8.290 nan 0.000 0.547 64 D N 1.177 121.530 120.400 -0.078 0.000 2.224 64 D HA -0.121 4.519 4.640 0.000 0.000 0.205 64 D C 0.652 176.900 176.300 -0.086 0.000 0.965 64 D CA 1.582 55.539 54.000 -0.072 0.000 0.852 64 D CB 0.350 41.107 40.800 -0.072 0.000 0.947 64 D HN 0.711 nan 8.370 nan 0.000 0.494 65 T N -1.452 113.020 114.554 -0.136 0.000 4.358 65 T HA -0.227 4.123 4.350 0.000 0.000 0.326 65 T C -0.221 174.352 174.700 -0.212 0.000 0.793 65 T CA 0.769 62.759 62.100 -0.183 0.000 1.973 65 T CB -1.886 66.940 68.868 -0.070 0.000 1.915 65 T HN 0.343 nan 8.240 nan 0.000 0.920 66 A N 1.937 124.610 122.820 -0.245 0.000 2.654 66 A HA 0.643 4.963 4.320 0.000 0.000 0.345 66 A C -0.266 177.228 177.584 -0.150 0.000 1.368 66 A CA -0.548 51.407 52.037 -0.138 0.000 0.895 66 A CB 0.239 19.200 19.000 -0.066 0.000 1.143 66 A HN 0.569 nan 8.150 nan 0.000 0.490 67 Y N 1.205 121.508 120.300 0.004 0.000 2.544 67 Y HA 0.262 4.812 4.550 0.000 0.000 0.330 67 Y C 1.147 177.049 175.900 0.003 0.000 1.136 67 Y CA 0.574 58.676 58.100 0.004 0.000 1.417 67 Y CB 0.766 39.229 38.460 0.005 0.000 1.229 67 Y HN 0.710 nan 8.280 nan 0.000 0.532 68 A N 4.698 127.596 122.820 0.130 0.000 2.347 68 A HA 0.228 4.548 4.320 0.000 0.000 0.287 68 A C -0.020 177.611 177.584 0.078 0.000 1.199 68 A CA -1.012 51.071 52.037 0.076 0.000 0.851 68 A CB -0.524 18.501 19.000 0.042 0.000 1.118 68 A HN 0.790 nan 8.150 nan 0.000 0.525 69 N N 2.394 121.130 118.700 0.060 0.000 2.525 69 N HA 0.398 5.138 4.740 0.000 0.000 0.271 69 N C 0.450 175.974 175.510 0.023 0.000 1.194 69 N CA 0.469 53.547 53.050 0.046 0.000 0.964 69 N CB 1.295 39.806 38.487 0.040 0.000 1.126 69 N HN 0.942 nan 8.380 nan 0.000 0.452 70 S N 1.254 116.962 115.700 0.013 0.000 4.158 70 S HA -0.326 4.144 4.470 0.000 0.000 0.615 70 S C 0.616 175.198 174.600 -0.029 0.000 1.866 70 S CA 3.175 61.370 58.200 -0.008 0.000 4.249 70 S CB -2.000 61.194 63.200 -0.010 0.000 0.202 70 S HN 1.661 nan 8.310 nan 0.000 0.455 71 T N -0.100 114.425 114.554 -0.047 0.000 10.708 71 T HA -0.216 4.134 4.350 0.000 0.000 0.354 71 T C 1.030 175.636 174.700 -0.158 0.000 1.855 71 T CA 1.352 63.412 62.100 -0.065 0.000 3.073 71 T CB -1.641 67.204 68.868 -0.037 0.000 2.104 71 T HN 0.801 nan 8.240 nan 0.000 0.554 72 Q N 1.165 120.834 119.800 -0.219 0.000 2.364 72 Q HA 0.041 4.381 4.340 0.000 0.000 0.207 72 Q C 2.060 177.688 176.000 -0.619 0.000 0.970 72 Q CA 1.345 56.846 55.803 -0.504 0.000 0.888 72 Q CB -0.106 28.345 28.738 -0.479 0.000 0.951 72 Q HN 0.685 nan 8.270 nan 0.000 0.469 73 E N 0.741 120.794 120.200 -0.245 0.000 2.502 73 E HA -0.105 4.245 4.350 0.000 0.000 0.194 73 E C 0.900 177.443 176.600 -0.094 0.000 1.062 73 E CA 0.204 56.549 56.400 -0.092 0.000 0.867 73 E CB 0.365 30.064 29.700 -0.001 0.000 0.888 73 E HN 0.405 nan 8.360 nan 0.000 0.510 74 E N -0.865 119.251 120.200 -0.141 0.000 2.201 74 E HA 0.002 4.352 4.350 0.000 0.000 0.193 74 E C 1.665 178.185 176.600 -0.134 0.000 0.957 74 E CA 0.695 57.039 56.400 -0.092 0.000 0.858 74 E CB 0.421 30.089 29.700 -0.054 0.000 0.816 74 E HN 0.081 nan 8.360 nan 0.000 0.475 75 T N 0.791 115.195 114.554 -0.250 0.000 2.904 75 T HA -0.029 4.321 4.350 0.000 0.000 0.267 75 T C 1.487 175.876 174.700 -0.519 0.000 1.059 75 T CA 0.729 62.644 62.100 -0.309 0.000 1.137 75 T CB -0.234 68.403 68.868 -0.384 0.000 0.879 75 T HN 0.126 nan 8.240 nan 0.000 0.467 76 F N 0.958 120.563 119.950 -0.575 0.000 2.134 76 F HA -0.022 4.505 4.527 0.000 0.000 0.299 76 F C 2.118 177.629 175.800 -0.482 0.000 1.097 76 F CA 0.572 58.089 58.000 -0.805 0.000 1.264 76 F CB -0.291 38.373 39.000 -0.560 0.000 1.001 76 F HN 0.091 nan 8.300 nan 0.000 0.479 77 L N -1.010 120.161 121.223 -0.087 0.000 2.068 77 L HA -0.111 4.229 4.340 0.000 0.000 0.204 77 L C 2.018 178.868 176.870 -0.034 0.000 1.076 77 L CA 1.353 56.164 54.840 -0.048 0.000 0.753 77 L CB -0.793 41.253 42.059 -0.021 0.000 0.910 77 L HN 0.015 nan 8.230 nan 0.000 0.439 78 T N -1.141 113.394 114.554 -0.033 0.000 3.040 78 T HA 0.078 4.428 4.350 0.000 0.000 0.250 78 T C 0.793 175.539 174.700 0.077 0.000 1.058 78 T CA 0.176 62.290 62.100 0.023 0.000 0.988 78 T CB 0.163 69.047 68.868 0.028 0.000 0.993 78 T HN 0.351 nan 8.240 nan 0.000 0.519 79 S N 1.655 117.403 115.700 0.081 0.000 2.718 79 S HA 0.662 5.132 4.470 0.000 0.000 0.300 79 S C -0.159 174.679 174.600 0.396 0.000 1.117 79 S CA -0.806 57.557 58.200 0.273 0.000 1.002 79 S CB 1.512 65.010 63.200 0.496 0.000 1.092 79 S HN 0.249 nan 8.310 nan 0.000 0.542 80 T N -0.216 114.636 114.554 0.497 0.000 2.855 80 T HA 0.669 5.019 4.350 0.000 0.000 0.281 80 T C -0.858 174.136 174.700 0.490 0.000 1.007 80 T CA -0.783 61.614 62.100 0.495 0.000 1.009 80 T CB 1.134 70.268 68.868 0.443 0.000 0.983 80 T HN 0.609 nan 8.240 nan 0.000 0.455 81 L N 2.107 123.462 121.223 0.220 0.000 2.325 81 L HA 0.677 5.017 4.340 0.000 0.000 0.281 81 L C -1.198 175.633 176.870 -0.065 0.000 1.004 81 L CA -0.746 54.041 54.840 -0.089 0.000 0.823 81 L CB 0.984 42.534 42.059 -0.849 0.000 1.236 81 L HN 0.983 nan 8.230 nan 0.000 0.415 82 c N 6.007 124.637 118.600 0.051 0.000 2.301 82 c HA 0.542 5.112 4.570 0.000 0.000 0.323 82 c C -0.049 174.002 174.090 -0.065 0.000 1.265 82 c CA -1.004 55.322 56.329 -0.006 0.000 1.503 82 c CB 0.486 43.087 42.510 0.153 0.000 2.195 82 c HN 0.671 nan 8.230 nan 0.000 0.477 83 L N 4.214 125.297 121.223 -0.235 0.000 2.264 83 L HA 0.431 4.771 4.340 0.000 0.000 0.289 83 L C -0.919 175.919 176.870 -0.054 0.000 1.044 83 L CA -0.301 54.529 54.840 -0.016 0.000 0.807 83 L CB 0.561 42.660 42.059 0.067 0.000 1.192 83 L HN 0.614 nan 8.230 nan 0.000 0.425 84 Y N 3.467 123.904 120.300 0.227 0.000 2.331 84 Y HA 0.481 5.031 4.550 0.000 0.000 0.338 84 Y C -0.120 175.932 175.900 0.252 0.000 0.992 84 Y CA -0.686 57.506 58.100 0.154 0.000 1.121 84 Y CB 1.152 39.675 38.460 0.105 0.000 1.184 84 Y HN 0.392 nan 8.280 nan 0.000 0.469 85 Y N 1.894 122.344 120.300 0.250 0.000 2.638 85 Y HA 0.831 5.381 4.550 0.000 0.000 0.339 85 Y C -3.294 172.165 175.900 -0.735 0.000 1.084 85 Y CA -3.644 54.438 58.100 -0.030 0.000 1.068 85 Y CB 1.138 39.624 38.460 0.043 0.000 1.294 85 Y HN 0.234 nan 8.280 nan 0.000 0.480 86 P HA 0.181 nan 4.420 nan 0.000 0.282 86 P C -0.034 177.023 177.300 -0.406 0.000 1.259 86 P CA -0.195 62.302 63.100 -1.005 0.000 0.826 86 P CB 2.144 33.523 31.700 -0.535 0.000 1.064 87 T N 0.860 115.241 114.554 -0.289 0.000 2.622 87 T HA -0.195 4.155 4.350 0.000 0.000 0.266 87 T C 1.608 176.198 174.700 -0.184 0.000 1.047 87 T CA 2.167 64.181 62.100 -0.144 0.000 1.159 87 T CB -0.816 68.004 68.868 -0.079 0.000 0.863 87 T HN 0.596 nan 8.240 nan 0.000 0.422 88 E N 2.032 122.144 120.200 -0.147 0.000 2.169 88 E HA -0.248 4.102 4.350 0.000 0.000 0.202 88 E C 2.409 178.817 176.600 -0.320 0.000 1.016 88 E CA 1.288 57.624 56.400 -0.107 0.000 0.817 88 E CB -0.543 29.185 29.700 0.047 0.000 0.736 88 E HN 0.545 nan 8.360 nan 0.000 0.462 89 A N 1.988 124.371 122.820 -0.728 0.000 1.851 89 A HA -0.099 4.221 4.320 0.000 0.000 0.216 89 A C 2.566 179.489 177.584 -1.102 0.000 1.195 89 A CA 2.219 53.210 52.037 -1.743 0.000 0.622 89 A CB -0.940 16.866 19.000 -1.991 0.000 0.831 89 A HN 0.388 nan 8.150 nan 0.000 0.444 90 A N -1.288 121.038 122.820 -0.823 0.000 1.898 90 A HA -0.045 4.275 4.320 0.000 0.000 0.216 90 A C 2.281 179.503 177.584 -0.602 0.000 1.181 90 A CA 2.223 53.697 52.037 -0.937 0.000 0.620 90 A CB -1.322 17.405 19.000 -0.454 0.000 0.819 90 A HN 0.449 nan 8.150 nan 0.000 0.442 91 T N -0.305 114.047 114.554 -0.336 0.000 2.759 91 T HA -0.186 4.164 4.350 0.000 0.000 0.269 91 T C 1.782 176.387 174.700 -0.157 0.000 1.042 91 T CA 1.609 63.597 62.100 -0.186 0.000 1.140 91 T CB -0.245 68.567 68.868 -0.093 0.000 0.864 91 T HN 0.723 nan 8.240 nan 0.000 0.455 92 E N 0.312 120.417 120.200 -0.158 0.000 2.268 92 E HA -0.045 4.305 4.350 0.000 0.000 0.195 92 E C 1.957 178.522 176.600 -0.058 0.000 0.995 92 E CA 0.555 56.945 56.400 -0.017 0.000 0.836 92 E CB -0.156 29.657 29.700 0.188 0.000 0.763 92 E HN 0.517 nan 8.360 nan 0.000 0.491 93 I N 0.632 121.024 120.570 -0.297 0.000 2.500 93 I HA -0.149 4.021 4.170 0.000 0.000 0.252 93 I C 0.802 176.903 176.117 -0.027 0.000 1.142 93 I CA 0.374 61.491 61.300 -0.305 0.000 1.451 93 I CB -0.057 37.307 38.000 -1.059 0.000 1.093 93 I HN 0.138 nan 8.210 nan 0.000 0.430 94 N N 1.416 120.045 118.700 -0.118 0.000 2.708 94 N HA -0.220 4.520 4.740 0.000 0.000 0.249 94 N C -0.522 175.016 175.510 0.048 0.000 1.097 94 N CA 0.755 53.793 53.050 -0.021 0.000 0.710 94 N CB -0.906 37.593 38.487 0.021 0.000 1.032 94 N HN 0.346 nan 8.380 nan 0.000 0.551 95 D N -1.105 119.344 120.400 0.082 0.000 2.457 95 D HA 0.324 4.964 4.640 0.000 0.000 0.240 95 D C 0.483 176.901 176.300 0.198 0.000 1.041 95 D CA -0.516 53.582 54.000 0.163 0.000 0.861 95 D CB 0.670 41.640 40.800 0.282 0.000 1.394 95 D HN 0.065 nan 8.370 nan 0.000 0.473 96 N N 0.251 119.021 118.700 0.118 0.000 2.463 96 N HA -0.062 4.678 4.740 0.000 0.000 0.181 96 N C 0.706 176.230 175.510 0.024 0.000 1.078 96 N CA 0.378 53.472 53.050 0.074 0.000 0.902 96 N CB 0.389 38.893 38.487 0.029 0.000 0.970 96 N HN 0.325 nan 8.380 nan 0.000 0.451 97 S N -0.536 115.194 115.700 0.049 0.000 2.754 97 S HA 0.083 4.553 4.470 0.000 0.000 0.247 97 S C 1.396 175.964 174.600 -0.053 0.000 1.031 97 S CA -0.958 57.216 58.200 -0.044 0.000 1.014 97 S CB -0.713 62.476 63.200 -0.019 0.000 0.918 97 S HN 0.443 nan 8.310 nan 0.000 0.519 98 W N 3.168 124.379 121.300 -0.148 0.000 2.358 98 W HA -0.015 4.645 4.660 0.000 0.000 0.303 98 W C 0.909 177.146 176.519 -0.469 0.000 1.208 98 W CA 0.962 58.176 57.345 -0.217 0.000 1.274 98 W CB -0.880 28.330 29.460 -0.416 0.000 1.138 98 W HN 0.259 nan 8.180 nan 0.000 0.515 99 K N 0.609 120.038 120.400 -1.619 0.000 2.103 99 K HA -0.218 4.102 4.320 0.000 0.000 0.207 99 K C 1.719 177.734 176.600 -0.975 0.000 1.048 99 K CA 2.014 57.147 56.287 -1.923 0.000 0.930 99 K CB -0.567 30.855 32.500 -1.796 0.000 0.716 99 K HN 0.043 nan 8.250 nan 0.000 0.444 100 D N 0.776 120.841 120.400 -0.557 0.000 2.084 100 D HA -0.106 4.534 4.640 0.000 0.000 0.196 100 D C 1.664 177.866 176.300 -0.165 0.000 0.985 100 D CA 1.532 55.366 54.000 -0.278 0.000 0.826 100 D CB -0.155 40.533 40.800 -0.187 0.000 0.978 100 D HN 0.023 nan 8.370 nan 0.000 0.456 101 T N 0.943 115.428 114.554 -0.115 0.000 2.635 101 T HA -0.147 4.203 4.350 0.000 0.000 0.267 101 T C 2.138 176.809 174.700 -0.049 0.000 1.040 101 T CA 1.194 63.277 62.100 -0.028 0.000 1.156 101 T CB -0.487 68.431 68.868 0.082 0.000 0.863 101 T HN 0.173 nan 8.240 nan 0.000 0.430 102 L N 0.901 122.066 121.223 -0.097 0.000 2.127 102 L HA -0.131 4.209 4.340 0.000 0.000 0.211 102 L C 2.819 179.672 176.870 -0.028 0.000 1.089 102 L CA 0.987 55.747 54.840 -0.133 0.000 0.757 102 L CB -0.603 41.375 42.059 -0.135 0.000 0.899 102 L HN 0.267 nan 8.230 nan 0.000 0.434 103 S N -0.896 114.845 115.700 0.069 0.000 2.383 103 S HA -0.158 4.312 4.470 0.000 0.000 0.227 103 S C 1.934 176.622 174.600 0.146 0.000 1.026 103 S CA 0.903 59.231 58.200 0.213 0.000 0.981 103 S CB -0.095 63.168 63.200 0.106 0.000 0.818 103 S HN 0.431 nan 8.310 nan 0.000 0.472 104 Q N 0.962 120.791 119.800 0.048 0.000 2.119 104 Q HA 0.107 4.447 4.340 0.000 0.000 0.201 104 Q C 2.209 178.232 176.000 0.039 0.000 0.972 104 Q CA 0.811 56.636 55.803 0.036 0.000 0.847 104 Q CB -0.599 28.142 28.738 0.005 0.000 0.903 104 Q HN 0.494 nan 8.270 nan 0.000 0.433 105 L N -0.596 120.625 121.223 -0.004 0.000 2.191 105 L HA -0.101 4.239 4.340 0.000 0.000 0.212 105 L C 2.116 178.980 176.870 -0.011 0.000 1.103 105 L CA 0.810 55.622 54.840 -0.047 0.000 0.769 105 L CB -0.372 41.597 42.059 -0.149 0.000 0.908 105 L HN 0.133 nan 8.230 nan 0.000 0.438 106 F N -0.325 119.636 119.950 0.018 0.000 2.502 106 F HA -0.134 4.393 4.527 0.000 0.000 0.298 106 F C 2.139 177.972 175.800 0.055 0.000 1.111 106 F CA 0.231 58.245 58.000 0.024 0.000 1.445 106 F CB 0.128 39.127 39.000 -0.001 0.000 1.081 106 F HN 0.023 nan 8.300 nan 0.000 0.558 107 L N -0.992 120.354 121.223 0.204 0.000 2.093 107 L HA -0.210 4.130 4.340 0.000 0.000 0.208 107 L C 2.563 179.452 176.870 0.033 0.000 1.085 107 L CA 1.409 56.304 54.840 0.093 0.000 0.755 107 L CB -1.159 40.929 42.059 0.049 0.000 0.904 107 L HN 0.111 nan 8.230 nan 0.000 0.435 108 T N -0.121 114.462 114.554 0.048 0.000 2.635 108 T HA -0.206 4.144 4.350 0.000 0.000 0.267 108 T C 1.867 176.571 174.700 0.006 0.000 1.040 108 T CA 1.465 63.577 62.100 0.019 0.000 1.156 108 T CB 0.000 68.882 68.868 0.023 0.000 0.863 108 T HN 0.100 nan 8.240 nan 0.000 0.430 109 K N 0.487 120.936 120.400 0.082 0.000 2.574 109 K HA 0.102 4.422 4.320 0.000 0.000 0.193 109 K C 1.363 177.824 176.600 -0.230 0.000 1.035 109 K CA 0.766 57.121 56.287 0.115 0.000 0.982 109 K CB -0.321 32.378 32.500 0.332 0.000 0.795 109 K HN 0.642 nan 8.250 nan 0.000 0.491 110 G N 0.768 109.346 108.800 -0.370 0.000 2.167 110 G HA2 -0.172 3.788 3.960 0.000 0.000 0.194 110 G HA3 -0.172 3.788 3.960 0.000 0.000 0.194 110 G C -0.963 173.340 174.900 -0.995 0.000 1.027 110 G CA -0.499 43.995 45.100 -1.010 0.000 0.717 110 G HN 0.153 nan 8.290 nan 0.000 0.501 111 W N 1.448 122.516 121.300 -0.387 0.000 2.362 111 W HA 0.545 5.205 4.660 0.000 0.000 0.316 111 W C -1.680 174.769 176.519 -0.116 0.000 1.024 111 W CA -2.651 54.578 57.345 -0.193 0.000 1.270 111 W CB 1.414 30.744 29.460 -0.216 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 1.109 178.437 177.300 0.046 0.000 1.186 112 P CA 0.883 63.999 63.100 0.027 0.000 0.767 112 P CB 1.073 32.777 31.700 0.006 0.000 0.820 113 T N 0.941 115.511 114.554 0.026 0.000 2.527 113 T HA -0.264 4.086 4.350 0.000 0.000 0.258 113 T C 2.008 176.692 174.700 -0.027 0.000 1.175 113 T CA 1.858 63.965 62.100 0.012 0.000 1.168 113 T CB -1.922 66.947 68.868 0.002 0.000 0.860 113 T HN 0.571 nan 8.240 nan 0.000 0.429 114 G N 0.197 108.977 108.800 -0.033 0.000 2.807 114 G HA2 0.043 4.003 3.960 0.000 0.000 0.207 114 G HA3 0.043 4.003 3.960 0.000 0.000 0.207 114 G C 1.579 176.383 174.900 -0.160 0.000 1.151 114 G CA 0.839 45.891 45.100 -0.080 0.000 0.800 114 G HN 0.616 nan 8.290 nan 0.000 0.523 115 S N -0.838 114.803 115.700 -0.098 0.000 2.362 115 S HA 0.063 4.533 4.470 0.000 0.000 0.221 115 S C 1.109 175.568 174.600 -0.235 0.000 1.032 115 S CA 0.218 58.395 58.200 -0.037 0.000 0.973 115 S CB 0.010 63.327 63.200 0.194 0.000 0.849 115 S HN 0.001 nan 8.310 nan 0.000 0.465 116 V N 2.438 122.142 119.914 -0.349 0.000 2.465 116 V HA 0.395 4.515 4.120 0.000 0.000 0.279 116 V C -1.068 174.679 176.094 -0.579 0.000 1.045 116 V CA -0.529 61.476 62.300 -0.492 0.000 0.938 116 V CB 0.534 31.999 31.823 -0.597 0.000 0.986 116 V HN 0.392 nan 8.190 nan 0.000 0.467 117 Y N 3.822 123.955 120.300 -0.277 0.000 2.409 117 Y HA 0.643 5.193 4.550 0.000 0.000 0.339 117 Y C -0.436 175.232 175.900 -0.387 0.000 1.033 117 Y CA -0.908 57.079 58.100 -0.189 0.000 1.094 117 Y CB 1.628 40.003 38.460 -0.141 0.000 1.210 117 Y HN 0.493 nan 8.280 nan 0.000 0.456 118 F N 3.015 122.971 119.950 0.011 0.000 2.366 118 F HA 0.449 4.976 4.527 0.000 0.000 0.366 118 F C -0.388 175.355 175.800 -0.096 0.000 1.096 118 F CA -1.281 56.738 58.000 0.032 0.000 1.060 118 F CB 0.752 39.764 39.000 0.019 0.000 1.282 118 F HN 0.125 nan 8.300 nan 0.000 0.450 119 K N 2.732 122.990 120.400 -0.236 0.000 2.213 119 K HA 0.312 4.632 4.320 0.000 0.000 0.270 119 K C -0.152 176.160 176.600 -0.480 0.000 1.002 119 K CA -0.467 55.633 56.287 -0.311 0.000 0.868 119 K CB 1.196 33.480 32.500 -0.360 0.000 1.093 119 K HN 0.598 nan 8.250 nan 0.000 0.454 120 E N 3.237 123.222 120.200 -0.359 0.000 1.993 120 E HA 0.080 4.430 4.350 0.000 0.000 0.271 120 E C -0.650 175.892 176.600 -0.097 0.000 1.008 120 E CA -0.600 55.547 56.400 -0.421 0.000 0.814 120 E CB 0.110 29.707 29.700 -0.171 0.000 1.098 120 E HN 0.388 nan 8.360 nan 0.000 0.407 121 Y N 0.159 120.412 120.300 -0.079 0.000 2.316 121 Y HA 0.223 4.772 4.550 0.000 0.000 0.331 121 Y C 1.292 177.220 175.900 0.047 0.000 1.083 121 Y CA -0.781 57.364 58.100 0.074 0.000 1.206 121 Y CB 0.788 39.320 38.460 0.120 0.000 1.195 121 Y HN 0.250 nan 8.280 nan 0.000 0.497 122 T N -1.439 113.197 114.554 0.137 0.000 3.100 122 T HA 0.118 4.468 4.350 0.000 0.000 0.253 122 T C -0.269 174.511 174.700 0.133 0.000 1.118 122 T CA 0.431 62.549 62.100 0.030 0.000 1.058 122 T CB -0.412 68.484 68.868 0.047 0.000 0.953 122 T HN 0.828 nan 8.240 nan 0.000 0.515 123 D N -0.520 120.090 120.400 0.349 0.000 2.609 123 D HA 0.281 4.921 4.640 0.000 0.000 0.239 123 D C 0.669 177.235 176.300 0.443 0.000 1.229 123 D CA -1.095 53.110 54.000 0.343 0.000 0.808 123 D CB 0.610 41.527 40.800 0.194 0.000 1.448 123 D HN 0.073 nan 8.370 nan 0.000 0.433 124 I N 0.621 121.375 120.570 0.306 0.000 2.394 124 I HA -0.167 4.003 4.170 0.000 0.000 0.251 124 I C 2.395 178.601 176.117 0.148 0.000 1.136 124 I CA 1.466 62.868 61.300 0.170 0.000 1.425 124 I CB -0.260 37.816 38.000 0.127 0.000 1.079 124 I HN 0.575 nan 8.210 nan 0.000 0.425 125 A N -0.194 122.703 122.820 0.129 0.000 1.872 125 A HA -0.195 4.125 4.320 0.000 0.000 0.214 125 A C 2.500 180.127 177.584 0.071 0.000 1.187 125 A CA 2.018 54.102 52.037 0.077 0.000 0.614 125 A CB -0.705 18.335 19.000 0.066 0.000 0.826 125 A HN 0.360 nan 8.150 nan 0.000 0.442 126 S N -1.393 114.383 115.700 0.127 0.000 2.368 126 S HA -0.139 4.331 4.470 0.000 0.000 0.224 126 S C 1.779 176.448 174.600 0.114 0.000 1.029 126 S CA 1.457 59.725 58.200 0.113 0.000 0.988 126 S CB -0.542 62.745 63.200 0.146 0.000 0.838 126 S HN 0.595 nan 8.310 nan 0.000 0.462 127 F N 2.340 122.305 119.950 0.026 0.000 2.202 127 F HA -0.063 4.464 4.527 0.000 0.000 0.301 127 F C 2.230 177.956 175.800 -0.124 0.000 1.082 127 F CA 1.718 59.683 58.000 -0.058 0.000 1.313 127 F CB -0.698 38.120 39.000 -0.302 0.000 1.024 127 F HN 0.196 nan 8.300 nan 0.000 0.495 128 S N -0.132 115.451 115.700 -0.194 0.000 2.357 128 S HA -0.116 4.354 4.470 0.000 0.000 0.221 128 S C 2.142 176.620 174.600 -0.203 0.000 1.031 128 S CA 1.152 59.200 58.200 -0.252 0.000 0.982 128 S CB -0.571 62.565 63.200 -0.107 0.000 0.853 128 S HN 0.243 nan 8.310 nan 0.000 0.458 129 V N 2.317 122.163 119.914 -0.114 0.000 2.222 129 V HA -0.147 3.973 4.120 0.000 0.000 0.240 129 V C 1.191 177.206 176.094 -0.132 0.000 1.040 129 V CA 1.874 64.112 62.300 -0.103 0.000 0.988 129 V CB -0.564 31.228 31.823 -0.051 0.000 0.633 129 V HN 0.558 nan 8.190 nan 0.000 0.452 130 D N 1.588 121.923 120.400 -0.110 0.000 2.524 130 D HA 0.234 4.874 4.640 0.000 0.000 0.222 130 D C -2.594 173.609 176.300 -0.160 0.000 1.142 130 D CA -1.984 51.946 54.000 -0.117 0.000 0.973 130 D CB 0.486 41.245 40.800 -0.068 0.000 1.025 130 D HN 0.259 nan 8.370 nan 0.000 0.519 131 P HA 0.226 nan 4.420 nan 0.000 0.276 131 P C -0.756 176.368 177.300 -0.293 0.000 1.235 131 P CA -0.189 62.721 63.100 -0.316 0.000 0.772 131 P CB 0.743 32.237 31.700 -0.343 0.000 0.871 132 Q N 2.555 122.143 119.800 -0.354 0.000 3.214 132 Q HA 0.165 4.505 4.340 0.000 0.000 0.277 132 Q C -0.508 175.127 176.000 -0.608 0.000 0.737 132 Q CA -0.302 55.228 55.803 -0.453 0.000 0.971 132 Q CB 0.305 28.762 28.738 -0.469 0.000 1.528 132 Q HN 0.467 nan 8.270 nan 0.000 0.375 133 L N 1.694 122.707 121.223 -0.350 0.000 2.822 133 L HA -0.181 4.159 4.340 0.000 0.000 0.288 133 L C 0.658 177.450 176.870 -0.130 0.000 1.182 133 L CA 0.875 55.622 54.840 -0.155 0.000 0.936 133 L CB -0.110 41.886 42.059 -0.106 0.000 1.269 133 L HN 0.448 nan 8.230 nan 0.000 0.476 134 Y N 2.361 122.761 120.300 0.168 0.000 2.347 134 Y HA -0.022 4.528 4.550 0.000 0.000 0.294 134 Y C 1.610 177.516 175.900 0.009 0.000 1.117 134 Y CA 0.129 58.256 58.100 0.044 0.000 1.184 134 Y CB 0.008 38.455 38.460 -0.021 0.000 1.047 134 Y HN 0.737 nan 8.280 nan 0.000 0.546 135 c N -0.827 117.918 118.600 0.242 0.000 2.407 135 c HA 0.379 4.949 4.570 0.000 0.000 0.366 135 c C 1.471 175.653 174.090 0.154 0.000 1.213 135 c CA -1.127 55.312 56.329 0.183 0.000 2.011 135 c CB 1.335 43.990 42.510 0.243 0.000 2.306 135 c HN 0.343 nan 8.230 nan 0.000 0.527 136 D N 0.162 120.652 120.400 0.149 0.000 2.126 136 D HA -0.097 4.543 4.640 0.000 0.000 0.190 136 D C -0.025 176.201 176.300 -0.124 0.000 1.001 136 D CA 2.138 56.152 54.000 0.023 0.000 0.841 136 D CB -0.294 40.579 40.800 0.122 0.000 0.949 136 D HN 0.755 nan 8.370 nan 0.000 0.446 137 Y N 0.351 120.751 120.300 0.168 0.000 2.341 137 Y HA 0.359 4.909 4.550 0.000 0.000 0.338 137 Y C 0.276 176.270 175.900 0.157 0.000 0.965 137 Y CA -0.778 57.413 58.100 0.151 0.000 1.108 137 Y CB 1.183 39.740 38.460 0.161 0.000 1.180 137 Y HN -0.238 nan 8.280 nan 0.000 0.458 138 N N 2.558 121.436 118.700 0.296 0.000 2.407 138 N HA 0.417 5.157 4.740 0.000 0.000 0.277 138 N C -1.658 174.026 175.510 0.290 0.000 0.995 138 N CA -0.495 52.761 53.050 0.342 0.000 0.903 138 N CB 3.010 41.677 38.487 0.300 0.000 1.218 138 N HN 0.433 nan 8.380 nan 0.000 0.487 139 V N 2.853 122.954 119.914 0.311 0.000 2.407 139 V HA 0.397 4.517 4.120 0.000 0.000 0.291 139 V C -0.829 175.453 176.094 0.313 0.000 1.018 139 V CA -0.580 61.867 62.300 0.244 0.000 0.842 139 V CB 1.460 33.389 31.823 0.177 0.000 0.996 139 V HN 0.350 nan 8.190 nan 0.000 0.426 140 V N 8.332 128.397 119.914 0.252 0.000 2.394 140 V HA 0.567 4.687 4.120 0.000 0.000 0.282 140 V C -0.567 175.637 176.094 0.184 0.000 1.031 140 V CA -0.572 61.864 62.300 0.227 0.000 0.881 140 V CB 1.576 33.433 31.823 0.058 0.000 0.982 140 V HN 0.832 nan 8.190 nan 0.000 0.451 141 L N 8.149 129.527 121.223 0.260 0.000 2.265 141 L HA 0.552 4.892 4.340 0.000 0.000 0.288 141 L C 0.125 177.205 176.870 0.350 0.000 1.058 141 L CA 0.532 55.546 54.840 0.290 0.000 0.809 141 L CB 1.175 43.436 42.059 0.337 0.000 1.179 141 L HN 0.602 nan 8.230 nan 0.000 0.429 142 M N 4.160 123.925 119.600 0.274 0.000 2.253 142 M HA 0.354 4.834 4.480 0.000 0.000 0.314 142 M C -0.209 176.260 176.300 0.280 0.000 1.019 142 M CA -0.625 54.837 55.300 0.271 0.000 0.932 142 M CB 1.995 34.677 32.600 0.136 0.000 1.606 142 M HN 0.352 nan 8.290 nan 0.000 0.430 143 K N 3.643 124.244 120.400 0.334 0.000 2.248 143 K HA 0.215 4.535 4.320 0.000 0.000 0.281 143 K C -1.103 175.626 176.600 0.215 0.000 1.054 143 K CA -0.306 56.133 56.287 0.254 0.000 0.903 143 K CB 0.814 33.502 32.500 0.314 0.000 1.077 143 K HN 0.764 nan 8.250 nan 0.000 0.474 144 Y N 4.816 125.116 120.300 0.000 0.000 2.745 144 Y HA -0.098 4.452 4.550 0.000 0.000 0.335 144 Y C -0.798 175.077 175.900 -0.042 0.000 1.212 144 Y CA -0.110 57.979 58.100 -0.020 0.000 1.535 144 Y CB 0.440 38.875 38.460 -0.042 0.000 1.220 144 Y HN 0.470 nan 8.280 nan 0.000 0.531 145 D N 6.038 126.783 120.400 0.575 0.000 2.469 145 D HA 0.252 4.892 4.640 0.000 0.000 0.251 145 D C 0.443 176.953 176.300 0.350 0.000 1.173 145 D CA -0.169 54.054 54.000 0.372 0.000 0.882 145 D CB 1.864 42.771 40.800 0.179 0.000 1.129 145 D HN 0.751 nan 8.370 nan 0.000 0.549 146 A N 1.590 124.755 122.820 0.575 0.000 2.067 146 A HA -0.092 4.228 4.320 0.000 0.000 0.219 146 A C 1.832 179.471 177.584 0.091 0.000 1.158 146 A CA 1.200 53.426 52.037 0.314 0.000 0.661 146 A CB -0.078 19.230 19.000 0.512 0.000 0.801 146 A HN 0.455 nan 8.150 nan 0.000 0.452 147 T N -0.054 114.560 114.554 0.100 0.000 3.043 147 T HA 0.133 4.483 4.350 0.000 0.000 0.263 147 T C 1.348 176.069 174.700 0.034 0.000 1.094 147 T CA 0.657 62.789 62.100 0.054 0.000 1.127 147 T CB -0.156 68.744 68.868 0.054 0.000 0.905 147 T HN 0.369 nan 8.240 nan 0.000 0.490 148 L N 1.025 122.273 121.223 0.041 0.000 2.592 148 L HA 0.192 4.532 4.340 0.000 0.000 0.227 148 L C 2.494 179.365 176.870 0.002 0.000 1.127 148 L CA 0.122 54.981 54.840 0.032 0.000 0.884 148 L CB -0.464 41.630 42.059 0.059 0.000 1.065 148 L HN 0.278 nan 8.230 nan 0.000 0.457 149 Q N 0.990 120.767 119.800 -0.039 0.000 2.084 149 Q HA -0.319 4.021 4.340 0.000 0.000 0.215 149 Q C 2.178 178.154 176.000 -0.039 0.000 1.020 149 Q CA 2.402 58.158 55.803 -0.079 0.000 0.887 149 Q CB -0.205 28.464 28.738 -0.114 0.000 0.975 149 Q HN 0.450 nan 8.270 nan 0.000 0.413 150 L N 0.934 122.143 121.223 -0.023 0.000 2.201 150 L HA -0.155 4.185 4.340 0.000 0.000 0.212 150 L C 1.440 178.309 176.870 -0.002 0.000 1.105 150 L CA 1.801 56.635 54.840 -0.010 0.000 0.775 150 L CB -0.309 41.747 42.059 -0.004 0.000 0.913 150 L HN 0.249 nan 8.230 nan 0.000 0.440 151 D N -0.775 119.627 120.400 0.004 0.000 2.144 151 D HA -0.199 4.441 4.640 0.000 0.000 0.200 151 D C 2.218 178.527 176.300 0.014 0.000 0.978 151 D CA 1.606 55.613 54.000 0.012 0.000 0.833 151 D CB -0.137 40.678 40.800 0.026 0.000 0.961 151 D HN 0.405 nan 8.370 nan 0.000 0.470 152 M N 0.144 119.753 119.600 0.016 0.000 2.132 152 M HA -0.117 4.363 4.480 0.000 0.000 0.263 152 M C 2.409 178.720 176.300 0.017 0.000 1.065 152 M CA 0.914 56.227 55.300 0.022 0.000 1.122 152 M CB -0.270 32.336 32.600 0.010 0.000 1.365 152 M HN -0.090 nan 8.290 nan 0.000 0.411 153 S N 0.253 115.956 115.700 0.005 0.000 2.356 153 S HA -0.139 4.331 4.470 0.000 0.000 0.223 153 S C 1.824 176.437 174.600 0.021 0.000 1.032 153 S CA 1.231 59.438 58.200 0.011 0.000 1.005 153 S CB -0.122 63.079 63.200 0.002 0.000 0.867 153 S HN 0.361 nan 8.310 nan 0.000 0.449 154 E N 0.816 121.020 120.200 0.007 0.000 2.106 154 E HA -0.083 4.267 4.350 0.000 0.000 0.192 154 E C 2.067 178.652 176.600 -0.025 0.000 0.984 154 E CA 0.722 57.116 56.400 -0.010 0.000 0.806 154 E CB -0.607 29.077 29.700 -0.026 0.000 0.750 154 E HN 0.465 nan 8.360 nan 0.000 0.458 155 L N 0.788 122.002 121.223 -0.016 0.000 2.109 155 L HA -0.022 4.318 4.340 0.000 0.000 0.207 155 L C 2.182 179.059 176.870 0.011 0.000 1.086 155 L CA 1.674 56.496 54.840 -0.029 0.000 0.760 155 L CB -0.561 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 -0.773 122.074 122.820 0.045 0.000 1.877 156 A HA -0.271 4.049 4.320 0.000 0.000 0.216 156 A C 2.110 179.749 177.584 0.091 0.000 1.186 156 A CA 1.792 53.869 52.037 0.066 0.000 0.620 156 A CB -1.045 17.989 19.000 0.058 0.000 0.822 156 A HN 0.509 nan 8.150 nan 0.000 0.443 157 D N -0.302 120.162 120.400 0.106 0.000 2.190 157 D HA -0.143 4.497 4.640 0.000 0.000 0.200 157 D C 1.733 178.254 176.300 0.367 0.000 0.992 157 D CA 1.249 55.370 54.000 0.202 0.000 0.854 157 D CB -0.169 40.746 40.800 0.192 0.000 0.936 157 D HN 0.467 nan 8.370 nan 0.000 0.462 158 L N 0.054 121.386 121.223 0.183 0.000 2.102 158 L HA -0.000 4.340 4.340 0.000 0.000 0.202 158 L C 2.592 179.571 176.870 0.183 0.000 1.076 158 L CA 0.772 55.695 54.840 0.138 0.000 0.761 158 L CB -0.448 41.505 42.059 -0.176 0.000 0.921 158 L HN 0.155 nan 8.230 nan 0.000 0.444 159 I N -2.168 118.440 120.570 0.064 0.000 2.193 159 I HA -0.229 3.941 4.170 0.000 0.000 0.240 159 I C 2.238 178.401 176.117 0.077 0.000 1.084 159 I CA 1.434 62.755 61.300 0.036 0.000 1.365 159 I CB -0.494 37.513 38.000 0.011 0.000 1.064 159 I HN 0.074 nan 8.210 nan 0.000 0.410 160 L N 0.918 122.194 121.223 0.089 0.000 2.353 160 L HA -0.050 4.290 4.340 0.000 0.000 0.220 160 L C 0.491 177.390 176.870 0.048 0.000 1.133 160 L CA 1.080 55.961 54.840 0.069 0.000 0.798 160 L CB -0.894 41.203 42.059 0.065 0.000 0.922 160 L HN 0.452 nan 8.230 nan 0.000 0.445 161 N N -1.068 117.678 118.700 0.077 0.000 2.402 161 N HA 0.251 4.991 4.740 0.000 0.000 0.294 161 N C -0.687 174.785 175.510 -0.065 0.000 1.203 161 N CA -0.712 52.303 53.050 -0.059 0.000 0.838 161 N CB 1.428 39.786 38.487 -0.215 0.000 1.306 161 N HN -0.134 nan 8.380 nan 0.000 0.510 162 E N 0.637 120.712 120.200 -0.207 0.000 2.115 162 E HA 0.260 4.610 4.350 0.000 0.000 0.282 162 E C -1.734 174.751 176.600 -0.193 0.000 0.987 162 E CA -0.287 56.057 56.400 -0.094 0.000 0.797 162 E CB 0.459 30.121 29.700 -0.063 0.000 1.086 162 E HN 0.311 nan 8.360 nan 0.000 0.397 163 W N 4.056 125.437 121.300 0.135 0.000 2.706 163 W HA 0.558 5.218 4.660 0.000 0.000 0.346 163 W C -1.071 175.661 176.519 0.356 0.000 1.071 163 W CA -0.983 56.455 57.345 0.155 0.000 1.206 163 W CB 1.327 30.837 29.460 0.083 0.000 1.413 163 W HN 0.368 nan 8.180 nan 0.000 0.542 164 L N 3.214 124.737 121.223 0.499 0.000 2.410 164 L HA 0.717 5.057 4.340 0.000 0.000 0.270 164 L C -1.357 175.719 176.870 0.343 0.000 0.983 164 L CA -0.452 54.595 54.840 0.344 0.000 0.822 164 L CB 1.203 43.180 42.059 -0.136 0.000 1.285 164 L HN 0.490 nan 8.230 nan 0.000 0.409 165 c N 3.777 122.586 118.600 0.348 0.000 2.431 165 c HA 0.678 5.248 4.570 0.000 0.000 0.321 165 c C -0.449 173.682 174.090 0.068 0.000 1.202 165 c CA -1.009 55.429 56.329 0.182 0.000 1.398 165 c CB 1.164 43.765 42.510 0.151 0.000 2.047 165 c HN 0.870 nan 8.230 nan 0.000 0.465 166 N N 2.719 121.389 118.700 -0.050 0.000 2.443 166 N HA 0.703 5.443 4.740 0.000 0.000 0.293 166 N C -3.099 172.235 175.510 -0.293 0.000 1.159 166 N CA -1.971 50.957 53.050 -0.203 0.000 0.904 166 N CB 0.883 39.267 38.487 -0.171 0.000 1.214 166 N HN 0.336 nan 8.380 nan 0.000 0.513 167 P HA 0.353 nan 4.420 nan 0.000 0.286 167 P C -0.970 176.159 177.300 -0.285 0.000 1.261 167 P CA -0.337 62.550 63.100 -0.354 0.000 0.821 167 P CB 1.240 32.619 31.700 -0.536 0.000 1.013 168 M N 1.595 121.045 119.600 -0.249 0.000 2.383 168 M HA 0.285 4.765 4.480 0.000 0.000 0.325 168 M C -0.041 176.287 176.300 0.046 0.000 1.092 168 M CA -0.387 54.730 55.300 -0.306 0.000 0.961 168 M CB 1.908 34.133 32.600 -0.624 0.000 1.672 168 M HN 0.214 nan 8.290 nan 0.000 0.438 169 D N 3.584 124.183 120.400 0.331 0.000 2.485 169 D HA 0.301 4.941 4.640 0.000 0.000 0.229 169 D C 0.807 177.270 176.300 0.272 0.000 1.101 169 D CA -0.132 54.025 54.000 0.261 0.000 0.906 169 D CB 0.612 41.590 40.800 0.298 0.000 1.019 169 D HN 0.622 nan 8.370 nan 0.000 0.516 170 I N 1.421 122.085 120.570 0.157 0.000 2.315 170 I HA -0.297 3.873 4.170 0.000 0.000 0.251 170 I C 2.061 178.232 176.117 0.090 0.000 1.125 170 I CA 0.930 62.299 61.300 0.116 0.000 1.392 170 I CB -0.079 37.948 38.000 0.045 0.000 1.065 170 I HN 0.308 nan 8.210 nan 0.000 0.424 171 T N 1.208 115.802 114.554 0.068 0.000 2.614 171 T HA -0.108 4.242 4.350 0.000 0.000 0.263 171 T C 1.862 176.534 174.700 -0.046 0.000 1.055 171 T CA 1.344 63.455 62.100 0.019 0.000 1.162 171 T CB -0.295 68.584 68.868 0.019 0.000 0.863 171 T HN 0.271 nan 8.240 nan 0.000 0.414 172 L N -1.369 119.797 121.223 -0.096 0.000 2.307 172 L HA 0.209 4.549 4.340 0.000 0.000 0.211 172 L C -0.183 176.170 176.870 -0.861 0.000 1.099 172 L CA 0.536 55.074 54.840 -0.504 0.000 0.816 172 L CB 0.064 41.718 42.059 -0.674 0.000 0.952 172 L HN 0.274 nan 8.230 nan 0.000 0.455 173 Y N -1.013 119.247 120.300 -0.066 0.000 2.373 173 Y HA 0.327 4.877 4.550 0.000 0.000 0.336 173 Y C -0.417 175.303 175.900 -0.299 0.000 0.979 173 Y CA -1.586 56.360 58.100 -0.256 0.000 1.080 173 Y CB 0.959 39.147 38.460 -0.454 0.000 1.190 173 Y HN -0.046 nan 8.280 nan 0.000 0.446 174 Y N 1.183 121.396 120.300 -0.144 0.000 2.327 174 Y HA 0.649 5.199 4.550 0.000 0.000 0.336 174 Y C -1.187 174.649 175.900 -0.105 0.000 1.035 174 Y CA -1.480 56.592 58.100 -0.046 0.000 1.165 174 Y CB 0.245 38.718 38.460 0.021 0.000 1.181 174 Y HN 0.538 nan 8.280 nan 0.000 0.494 175 Y N 2.366 122.698 120.300 0.053 0.000 2.612 175 Y HA 0.493 5.043 4.550 0.000 0.000 0.334 175 Y C -0.150 175.857 175.900 0.178 0.000 1.227 175 Y CA -0.774 57.338 58.100 0.019 0.000 1.356 175 Y CB 1.366 39.816 38.460 -0.017 0.000 1.534 175 Y HN 0.677 nan 8.280 nan 0.000 0.576 176 Q N -0.425 119.630 119.800 0.425 0.000 2.426 176 Q HA 0.443 4.783 4.340 0.000 0.000 0.278 176 Q C -2.131 173.986 176.000 0.196 0.000 1.007 176 Q CA -1.132 54.794 55.803 0.205 0.000 0.850 176 Q CB 1.816 30.583 28.738 0.047 0.000 1.427 176 Q HN 0.579 nan 8.270 nan 0.000 0.391 177 Q N 0.792 120.572 119.800 -0.033 0.000 2.230 177 Q HA 0.387 4.727 4.340 0.000 0.000 0.248 177 Q C -0.121 175.847 176.000 -0.052 0.000 0.915 177 Q CA -0.130 55.622 55.803 -0.085 0.000 0.900 177 Q CB 1.796 30.341 28.738 -0.322 0.000 1.229 177 Q HN 0.833 nan 8.270 nan 0.000 0.439 178 T N -0.338 114.201 114.554 -0.025 0.000 3.004 178 T HA 0.009 4.359 4.350 0.000 0.000 0.243 178 T C 0.064 174.744 174.700 -0.033 0.000 1.020 178 T CA 0.653 62.740 62.100 -0.021 0.000 1.145 178 T CB 0.186 69.050 68.868 -0.005 0.000 0.876 178 T HN 0.697 nan 8.240 nan 0.000 0.449 179 D N 0.534 120.911 120.400 -0.038 0.000 2.714 179 D HA 0.142 4.782 4.640 0.000 0.000 0.278 179 D C 0.449 176.721 176.300 -0.047 0.000 1.102 179 D CA -0.574 53.402 54.000 -0.040 0.000 1.108 179 D CB 1.138 41.917 40.800 -0.036 0.000 1.444 179 D HN 0.265 nan 8.370 nan 0.000 0.568 180 E N -0.600 119.574 120.200 -0.043 0.000 2.510 180 E HA -0.046 4.304 4.350 0.000 0.000 0.202 180 E C 0.620 177.195 176.600 -0.041 0.000 1.072 180 E CA 0.669 57.043 56.400 -0.042 0.000 0.883 180 E CB -0.160 29.517 29.700 -0.038 0.000 0.818 180 E HN 0.433 nan 8.360 nan 0.000 0.548 181 A N 0.701 123.496 122.820 -0.042 0.000 2.469 181 A HA 0.155 4.475 4.320 0.000 0.000 0.245 181 A C 0.314 177.900 177.584 0.003 0.000 1.221 181 A CA -0.460 51.550 52.037 -0.045 0.000 0.946 181 A CB 0.264 19.217 19.000 -0.079 0.000 1.049 181 A HN 0.131 nan 8.150 nan 0.000 0.529 182 N N 1.567 120.267 118.700 0.000 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 -0.015 0.000 0.982 182 N CA 0.090 53.155 53.050 0.025 0.000 0.941 182 N CB 0.495 38.981 38.487 -0.002 0.000 1.120 182 N HN 0.058 nan 8.380 nan 0.000 0.505 183 K N 1.947 122.401 120.400 0.090 0.000 2.395 183 K HA 0.418 4.738 4.320 0.000 0.000 0.247 183 K C -0.833 175.836 176.600 0.116 0.000 0.973 183 K CA -0.512 55.781 56.287 0.010 0.000 0.828 183 K CB 1.585 34.177 32.500 0.153 0.000 1.272 183 K HN 0.417 nan 8.250 nan 0.000 0.439 184 W N 2.822 124.119 121.300 -0.005 0.000 2.288 184 W HA 0.428 5.088 4.660 0.000 0.000 0.325 184 W C -0.014 176.445 176.519 -0.101 0.000 1.019 184 W CA -0.958 56.357 57.345 -0.050 0.000 1.403 184 W CB -0.314 29.134 29.460 -0.021 0.000 1.226 184 W HN 0.282 nan 8.180 nan 0.000 0.391 185 I N 4.356 124.944 120.570 0.030 0.000 2.297 185 I HA 0.146 4.316 4.170 0.000 0.000 0.291 185 I C 0.429 176.495 176.117 -0.084 0.000 1.033 185 I CA -0.092 61.132 61.300 -0.126 0.000 1.253 185 I CB 0.433 38.207 38.000 -0.376 0.000 1.396 185 I HN 0.130 nan 8.210 nan 0.000 0.476 186 S N 7.803 123.472 115.700 -0.052 0.000 2.532 186 S HA 0.923 5.393 4.470 0.000 0.000 0.301 186 S C -0.447 174.115 174.600 -0.063 0.000 1.083 186 S CA -0.878 57.295 58.200 -0.046 0.000 1.025 186 S CB 2.269 65.464 63.200 -0.009 0.000 1.056 186 S HN 0.689 nan 8.310 nan 0.000 0.494 187 M N 0.297 119.859 119.600 -0.064 0.000 2.490 187 M HA 0.848 5.328 4.480 0.000 0.000 0.286 187 M C -0.548 175.720 176.300 -0.053 0.000 1.185 187 M CA -0.527 54.732 55.300 -0.067 0.000 0.912 187 M CB 1.550 34.089 32.600 -0.101 0.000 1.744 187 M HN 1.103 nan 8.290 nan 0.000 0.494 188 G N 0.931 109.706 108.800 -0.042 0.000 2.367 188 G HA2 0.285 4.245 3.960 0.000 0.000 0.272 188 G HA3 0.285 4.245 3.960 0.000 0.000 0.272 188 G C -0.376 174.513 174.900 -0.018 0.000 1.271 188 G CA -0.012 45.069 45.100 -0.032 0.000 0.893 188 G HN 0.737 nan 8.290 nan 0.000 0.485 189 S N -0.637 115.056 115.700 -0.012 0.000 2.365 189 S HA 0.104 4.574 4.470 0.000 0.000 0.221 189 S C 1.301 175.901 174.600 -0.000 0.000 1.037 189 S CA 2.004 60.202 58.200 -0.003 0.000 1.060 189 S CB -0.319 62.879 63.200 -0.003 0.000 0.974 189 S HN 1.418 nan 8.310 nan 0.000 0.427 190 S N -0.529 115.170 115.700 -0.002 0.000 2.721 190 S HA 0.377 4.847 4.470 0.000 0.000 0.264 190 S C -1.045 173.554 174.600 -0.001 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 0.422 nan 8.310 nan 0.000 0.479 191 c N 5.071 123.671 118.600 -0.000 0.000 2.256 191 c HA 0.684 5.254 4.570 0.000 0.000 0.333 191 c C 0.279 174.376 174.090 0.011 0.000 1.183 191 c CA 0.017 56.347 56.329 0.002 0.000 1.692 191 c CB -0.979 41.530 42.510 -0.002 0.000 2.274 191 c HN 0.865 nan 8.230 nan 0.000 0.509 192 T N 7.013 121.574 114.554 0.012 0.000 2.864 192 T HA 0.453 4.803 4.350 0.000 0.000 0.310 192 T C -0.369 174.349 174.700 0.029 0.000 1.040 192 T CA -0.059 62.052 62.100 0.019 0.000 0.977 192 T CB 0.330 69.204 68.868 0.010 0.000 0.976 192 T HN 0.497 nan 8.240 nan 0.000 0.459 193 I N 3.451 124.053 120.570 0.052 0.000 2.339 193 I HA 0.404 4.574 4.170 0.000 0.000 0.290 193 I C 0.195 176.379 176.117 0.112 0.000 0.994 193 I CA -0.793 60.556 61.300 0.081 0.000 1.191 193 I CB 1.272 39.338 38.000 0.111 0.000 1.343 193 I HN 0.276 nan 8.210 nan 0.000 0.458 194 K N 5.395 125.876 120.400 0.134 0.000 2.221 194 K HA 0.763 5.083 4.320 0.000 0.000 0.258 194 K C -1.081 175.722 176.600 0.339 0.000 0.944 194 K CA -0.765 55.646 56.287 0.207 0.000 0.823 194 K CB 3.027 35.635 32.500 0.180 0.000 1.113 194 K HN 0.268 nan 8.250 nan 0.000 0.431 195 V N 1.325 121.410 119.914 0.286 0.000 2.914 195 V HA 0.392 4.512 4.120 0.000 0.000 0.314 195 V C -1.106 174.895 176.094 -0.154 0.000 1.084 195 V CA -0.811 61.599 62.300 0.185 0.000 0.963 195 V CB 1.993 33.905 31.823 0.148 0.000 1.025 195 V HN 0.984 nan 8.190 nan 0.000 0.432 196 c N 6.551 124.936 118.600 -0.359 0.000 2.660 196 c HA 0.552 5.122 4.570 0.000 0.000 0.336 196 c C -2.759 171.118 174.090 -0.355 0.000 1.058 196 c CA -1.867 54.078 56.329 -0.640 0.000 1.368 196 c CB 1.124 42.781 42.510 -1.421 0.000 1.884 196 c HN 0.736 nan 8.230 nan 0.000 0.454 197 P HA 0.187 nan 4.420 nan 0.000 0.267 197 P C -0.961 176.314 177.300 -0.041 0.000 1.205 197 P CA 0.533 63.531 63.100 -0.170 0.000 0.765 197 P CB 0.718 32.288 31.700 -0.217 0.000 0.828 198 L N 3.529 124.806 121.223 0.089 0.000 2.317 198 L HA 0.390 4.730 4.340 0.000 0.000 0.281 198 L C 1.342 178.231 176.870 0.031 0.000 1.024 198 L CA -0.947 53.880 54.840 -0.022 0.000 0.810 198 L CB 1.120 43.092 42.059 -0.146 0.000 1.240 198 L HN 0.438 nan 8.230 nan 0.000 0.427 199 N N -0.108 118.587 118.700 -0.010 0.000 2.364 199 N HA 0.040 4.780 4.740 0.000 0.000 0.264 199 N C 0.572 176.097 175.510 0.025 0.000 1.263 199 N CA -0.165 52.892 53.050 0.013 0.000 0.959 199 N CB 0.659 39.142 38.487 -0.006 0.000 1.204 199 N HN 0.644 nan 8.380 nan 0.000 0.550 200 T N -2.579 111.994 114.554 0.033 0.000 3.541 200 T HA -0.004 4.346 4.350 0.000 0.000 0.255 200 T C 0.544 175.264 174.700 0.034 0.000 1.158 200 T CA 0.534 62.661 62.100 0.045 0.000 1.000 200 T CB -0.274 68.616 68.868 0.036 0.000 1.008 200 T HN 0.461 nan 8.240 nan 0.000 0.568 201 Q N -0.170 119.637 119.800 0.011 0.000 2.157 201 Q HA 0.168 4.508 4.340 0.000 0.000 0.235 201 Q C 0.451 176.433 176.000 -0.029 0.000 0.803 201 Q CA 0.277 56.079 55.803 -0.002 0.000 0.967 201 Q CB 0.754 29.484 28.738 -0.013 0.000 1.150 201 Q HN 0.675 nan 8.270 nan 0.000 0.482 202 T N 0.490 114.999 114.554 -0.075 0.000 4.897 202 T HA -0.135 4.215 4.350 0.000 0.000 0.293 202 T C -0.368 174.212 174.700 -0.201 0.000 1.495 202 T CA 0.235 62.200 62.100 -0.225 0.000 2.723 202 T CB -1.301 67.474 68.868 -0.155 0.000 1.638 202 T HN 0.011 nan 8.240 nan 0.000 1.013 203 L N 1.119 122.262 121.223 -0.133 0.000 2.331 203 L HA 0.778 5.118 4.340 0.000 0.000 0.275 203 L C 1.240 178.040 176.870 -0.117 0.000 1.022 203 L CA -0.071 54.705 54.840 -0.106 0.000 0.812 203 L CB 0.867 42.888 42.059 -0.064 0.000 1.257 203 L HN 0.305 nan 8.230 nan 0.000 0.435 204 G N 2.168 110.898 108.800 -0.117 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 -0.388 174.451 174.900 -0.103 0.000 1.216 204 G CA -0.245 44.772 45.100 -0.139 0.000 0.854 204 G HN 0.525 nan 8.290 nan 0.000 0.572 205 I N 1.263 121.765 120.570 -0.114 0.000 2.563 205 I HA 0.398 4.568 4.170 0.000 0.000 0.276 205 I C 0.863 176.925 176.117 -0.093 0.000 1.074 205 I CA 0.122 61.374 61.300 -0.080 0.000 1.124 205 I CB 1.317 39.283 38.000 -0.057 0.000 1.225 205 I HN 0.908 nan 8.210 nan 0.000 0.482 206 G N 4.325 113.079 108.800 -0.076 0.000 2.141 206 G HA2 -0.213 3.747 3.960 0.000 0.000 0.231 206 G HA3 -0.213 3.747 3.960 0.000 0.000 0.231 206 G C -0.018 174.830 174.900 -0.086 0.000 0.984 206 G CA -0.098 44.961 45.100 -0.069 0.000 0.660 206 G HN 0.807 nan 8.290 nan 0.000 0.525 207 c N -1.789 116.746 118.600 -0.109 0.000 3.312 207 c HA 0.779 5.349 4.570 0.000 0.000 0.332 207 c C -0.473 173.561 174.090 -0.093 0.000 1.340 207 c CA -1.692 54.563 56.329 -0.123 0.000 1.265 207 c CB 1.192 43.523 42.510 -0.299 0.000 1.563 207 c HN 0.528 nan 8.230 nan 0.000 0.471 208 L N 2.273 123.485 121.223 -0.018 0.000 2.276 208 L HA 0.425 4.765 4.340 0.000 0.000 0.286 208 L C 1.671 178.595 176.870 0.091 0.000 1.024 208 L CA 0.032 54.883 54.840 0.019 0.000 0.826 208 L CB 1.825 43.911 42.059 0.044 0.000 1.211 208 L HN 1.019 nan 8.230 nan 0.000 0.422 209 T N -2.750 111.818 114.554 0.024 0.000 3.093 209 T HA -0.156 4.194 4.350 0.000 0.000 0.270 209 T C 1.296 176.099 174.700 0.171 0.000 1.170 209 T CA 1.585 63.742 62.100 0.094 0.000 1.072 209 T CB -0.406 68.448 68.868 -0.022 0.000 0.863 209 T HN 0.645 nan 8.240 nan 0.000 0.562 210 T N 0.522 115.154 114.554 0.129 0.000 3.033 210 T HA 0.112 4.462 4.350 0.000 0.000 0.248 210 T C 0.358 175.099 174.700 0.069 0.000 1.040 210 T CA 0.243 62.389 62.100 0.078 0.000 1.133 210 T CB 0.064 68.955 68.868 0.038 0.000 0.895 210 T HN 0.369 nan 8.240 nan 0.000 0.465 211 D N 1.901 122.368 120.400 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 0.087 0.000 1.088 211 D CA -0.252 53.781 54.000 0.056 0.000 0.854 211 D CB 1.461 42.289 40.800 0.048 0.000 1.076 211 D HN 0.150 nan 8.370 nan 0.000 0.533 212 T N 0.636 115.073 114.554 -0.195 0.000 3.139 212 T HA -0.019 4.331 4.350 0.000 0.000 0.267 212 T C 1.494 176.133 174.700 -0.101 0.000 1.164 212 T CA 0.634 62.398 62.100 -0.559 0.000 1.075 212 T CB -0.007 68.410 68.868 -0.751 0.000 0.904 212 T HN 0.289 nan 8.240 nan 0.000 0.540 213 A N 1.728 124.556 122.820 0.014 0.000 2.208 213 A HA 0.159 4.479 4.320 0.000 0.000 0.209 213 A C 2.382 180.031 177.584 0.109 0.000 1.161 213 A CA 0.989 53.052 52.037 0.043 0.000 0.782 213 A CB -0.635 18.378 19.000 0.021 0.000 0.816 213 A HN 0.676 nan 8.150 nan 0.000 0.477 214 T N -4.062 110.616 114.554 0.206 0.000 3.054 214 T HA 0.363 4.713 4.350 0.000 0.000 0.255 214 T C 0.308 175.139 174.700 0.218 0.000 1.035 214 T CA -0.460 61.745 62.100 0.175 0.000 0.941 214 T CB -0.416 68.528 68.868 0.126 0.000 1.026 214 T HN 0.010 nan 8.240 nan 0.000 0.533 215 F N 2.949 122.893 119.950 -0.010 0.000 2.472 215 F HA 0.432 4.959 4.527 0.000 0.000 0.312 215 F C 0.856 176.651 175.800 -0.008 0.000 1.256 215 F CA -0.982 57.013 58.000 -0.009 0.000 1.275 215 F CB 0.385 39.385 39.000 -0.000 0.000 1.228 215 F HN 0.062 nan 8.300 nan 0.000 0.567 216 E N 0.719 120.993 120.200 0.123 0.000 2.129 216 E HA 0.155 4.505 4.350 0.000 0.000 0.268 216 E C -0.886 175.775 176.600 0.101 0.000 0.900 216 E CA -0.563 55.876 56.400 0.066 0.000 0.755 216 E CB 1.239 30.934 29.700 -0.009 0.000 1.117 216 E HN 0.497 nan 8.360 nan 0.000 0.410 217 E N 1.927 122.180 120.200 0.088 0.000 2.290 217 E HA 0.139 4.489 4.350 0.000 0.000 0.277 217 E C 0.531 177.171 176.600 0.067 0.000 1.035 217 E CA -0.189 56.260 56.400 0.082 0.000 0.873 217 E CB 0.663 30.400 29.700 0.061 0.000 1.029 217 E HN 0.357 nan 8.360 nan 0.000 0.419 218 V N 1.349 121.311 119.914 0.079 0.000 3.253 218 V HA 0.686 4.806 4.120 0.000 0.000 0.320 218 V C -0.111 176.022 176.094 0.064 0.000 1.442 218 V CA 0.209 62.551 62.300 0.070 0.000 1.097 218 V CB 0.249 32.126 31.823 0.091 0.000 1.008 218 V HN 0.526 nan 8.190 nan 0.000 0.463 219 A N -0.298 122.557 122.820 0.058 0.000 2.521 219 A HA 0.638 4.958 4.320 0.000 0.000 0.298 219 A C -0.376 177.231 177.584 0.038 0.000 1.044 219 A CA -0.015 52.050 52.037 0.046 0.000 0.911 219 A CB 0.796 19.828 19.000 0.054 0.000 1.376 219 A HN 0.229 nan 8.150 nan 0.000 0.392 220 T N 2.292 116.863 114.554 0.029 0.000 3.053 220 T HA 0.589 4.939 4.350 0.000 0.000 0.363 220 T C 0.539 175.250 174.700 0.019 0.000 1.239 220 T CA 0.737 62.852 62.100 0.023 0.000 1.071 220 T CB 0.639 69.520 68.868 0.022 0.000 1.089 220 T HN 2.358 nan 8.240 nan 0.000 0.527 221 A N 2.592 125.421 122.820 0.016 0.000 2.648 221 A HA -0.119 4.201 4.320 0.000 0.000 0.297 221 A C 0.382 177.974 177.584 0.013 0.000 1.467 221 A CA 0.342 52.386 52.037 0.013 0.000 0.731 221 A CB -1.356 17.651 19.000 0.012 0.000 1.085 221 A HN 0.603 nan 8.150 nan 0.000 0.437 222 E N -0.301 119.906 120.200 0.011 0.000 2.254 222 E HA 0.426 4.776 4.350 0.000 0.000 0.261 222 E C 0.847 177.448 176.600 0.002 0.000 1.051 222 E CA -0.675 55.730 56.400 0.009 0.000 0.902 222 E CB 0.702 30.407 29.700 0.008 0.000 1.168 222 E HN 0.470 nan 8.360 nan 0.000 0.423 223 K N -0.203 120.197 120.400 -0.001 0.000 2.352 223 K HA 0.165 4.485 4.320 0.000 0.000 0.194 223 K C -0.075 176.506 176.600 -0.032 0.000 1.038 223 K CA 0.078 56.360 56.287 -0.009 0.000 1.023 223 K CB 0.453 32.957 32.500 0.006 0.000 0.840 223 K HN 0.145 nan 8.250 nan 0.000 0.519 224 L N 0.220 121.422 121.223 -0.036 0.000 2.588 224 L HA 0.349 4.689 4.340 0.000 0.000 0.263 224 L C -1.998 174.843 176.870 -0.048 0.000 0.935 224 L CA -0.589 54.213 54.840 -0.063 0.000 0.891 224 L CB 2.268 44.276 42.059 -0.084 0.000 1.318 224 L HN -0.327 nan 8.230 nan 0.000 0.409 225 V N 6.310 126.192 119.914 -0.053 0.000 2.668 225 V HA 0.498 4.618 4.120 0.000 0.000 0.304 225 V C -0.491 175.581 176.094 -0.037 0.000 1.071 225 V CA -0.332 61.952 62.300 -0.027 0.000 0.894 225 V CB 2.091 33.919 31.823 0.008 0.000 1.008 225 V HN 0.614 nan 8.190 nan 0.000 0.425 226 I N 4.296 124.846 120.570 -0.034 0.000 2.347 226 I HA 0.319 4.489 4.170 0.000 0.000 0.283 226 I C 0.307 176.432 176.117 0.014 0.000 1.058 226 I CA -0.089 61.188 61.300 -0.039 0.000 1.202 226 I CB 1.499 39.463 38.000 -0.061 0.000 1.386 226 I HN 0.574 nan 8.210 nan 0.000 0.475 227 T N 3.472 118.064 114.554 0.064 0.000 2.889 227 T HA 0.204 4.554 4.350 0.000 0.000 0.291 227 T C -0.320 174.340 174.700 -0.067 0.000 0.995 227 T CA -0.517 61.626 62.100 0.070 0.000 1.092 227 T CB 1.591 70.600 68.868 0.234 0.000 0.954 227 T HN 0.460 nan 8.240 nan 0.000 0.506 228 D N 2.014 122.355 120.400 -0.097 0.000 2.757 228 D HA 0.462 5.102 4.640 0.000 0.000 0.249 228 D C -0.954 175.243 176.300 -0.173 0.000 1.168 228 D CA -0.450 53.440 54.000 -0.183 0.000 0.870 228 D CB 1.912 42.657 40.800 -0.091 0.000 1.411 228 D HN 0.314 nan 8.370 nan 0.000 0.525 229 V N 1.632 121.379 119.914 -0.279 0.000 3.046 229 V HA 0.374 4.494 4.120 0.000 0.000 0.316 229 V C 0.515 176.568 176.094 -0.070 0.000 1.104 229 V CA -1.113 61.129 62.300 -0.097 0.000 1.006 229 V CB 1.771 33.623 31.823 0.048 0.000 1.058 229 V HN 0.399 nan 8.190 nan 0.000 0.440 230 V N 2.342 122.282 119.914 0.043 0.000 2.506 230 V HA -0.036 4.084 4.120 0.000 0.000 0.296 230 V C 0.521 176.598 176.094 -0.028 0.000 1.004 230 V CA 0.404 62.715 62.300 0.017 0.000 1.150 230 V CB -0.648 31.211 31.823 0.059 0.000 0.911 230 V HN 0.838 nan 8.190 nan 0.000 0.476 231 D N 4.638 125.003 120.400 -0.058 0.000 2.525 231 D HA 0.193 4.833 4.640 0.000 0.000 0.235 231 D C 1.160 177.434 176.300 -0.043 0.000 1.137 231 D CA 1.622 55.579 54.000 -0.071 0.000 0.868 231 D CB 1.012 41.777 40.800 -0.058 0.000 1.180 231 D HN 1.030 nan 8.370 nan 0.000 0.465 232 G N 1.093 109.863 108.800 -0.049 0.000 2.212 232 G HA2 -0.163 3.797 3.960 0.000 0.000 0.255 232 G HA3 -0.163 3.797 3.960 0.000 0.000 0.255 232 G C -0.203 174.694 174.900 -0.005 0.000 1.062 232 G CA -0.000 45.088 45.100 -0.020 0.000 0.815 232 G HN 0.462 nan 8.290 nan 0.000 0.497 233 V N 0.286 120.176 119.914 -0.040 0.000 2.733 233 V HA 0.448 4.568 4.120 0.000 0.000 0.306 233 V C -0.126 175.922 176.094 -0.076 0.000 1.084 233 V CA -1.602 60.706 62.300 0.013 0.000 0.905 233 V CB 1.925 33.832 31.823 0.140 0.000 1.010 233 V HN 0.321 nan 8.190 nan 0.000 0.424 234 N N 2.355 121.146 118.700 0.153 0.000 2.530 234 N HA 0.440 5.180 4.740 0.000 0.000 0.277 234 N C -0.715 175.106 175.510 0.517 0.000 1.168 234 N CA -0.086 53.155 53.050 0.318 0.000 0.979 234 N CB 0.782 39.691 38.487 0.703 0.000 1.141 234 N HN 0.770 nan 8.380 nan 0.000 0.459 235 H N -0.121 119.226 119.070 0.461 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 55.429 56.048 0.322 0.000 1.226 235 H CB 2.460 32.462 29.762 0.401 0.000 1.648 235 H HN 0.220 nan 8.280 nan 0.000 0.529 236 K N 3.134 123.686 120.400 0.253 0.000 2.297 236 K HA 0.185 4.505 4.320 0.000 0.000 0.286 236 K C -0.966 175.834 176.600 0.334 0.000 1.053 236 K CA -0.576 55.868 56.287 0.261 0.000 0.940 236 K CB 0.772 33.389 32.500 0.196 0.000 1.019 236 K HN 0.303 nan 8.250 nan 0.000 0.475 237 L N 3.424 124.813 121.223 0.277 0.000 2.334 237 L HA 0.318 4.658 4.340 0.000 0.000 0.275 237 L C -0.978 176.002 176.870 0.184 0.000 1.036 237 L CA 0.033 55.004 54.840 0.219 0.000 0.807 237 L CB 1.649 43.722 42.059 0.023 0.000 1.231 237 L HN 0.630 nan 8.230 nan 0.000 0.438 238 D N 3.150 123.641 120.400 0.152 0.000 2.378 238 D HA 0.414 5.054 4.640 0.000 0.000 0.265 238 D C -1.196 175.105 176.300 0.002 0.000 1.229 238 D CA -0.231 53.770 54.000 0.002 0.000 0.914 238 D CB 0.838 41.517 40.800 -0.203 0.000 1.140 238 D HN 0.248 nan 8.370 nan 0.000 0.516 239 V N 1.471 121.383 119.914 -0.003 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 -0.019 0.000 1.074 239 V CA -0.710 61.587 62.300 -0.004 0.000 1.033 239 V CB 1.716 33.532 31.823 -0.011 0.000 1.111 239 V HN 0.651 nan 8.190 nan 0.000 0.458 240 T N -2.454 112.091 114.554 -0.015 0.000 3.540 240 T HA 0.064 4.414 4.350 0.000 0.000 0.269 240 T C 1.267 175.958 174.700 -0.016 0.000 1.481 240 T CA 0.166 62.255 62.100 -0.019 0.000 1.224 240 T CB -0.577 68.282 68.868 -0.015 0.000 1.192 240 T HN 0.939 nan 8.240 nan 0.000 0.756 241 T N -0.531 114.013 114.554 -0.017 0.000 2.882 241 T HA -0.243 4.106 4.350 0.000 0.000 0.268 241 T C 2.137 176.829 174.700 -0.014 0.000 1.104 241 T CA 1.165 63.256 62.100 -0.014 0.000 1.118 241 T CB -0.634 68.228 68.868 -0.010 0.000 0.831 241 T HN 0.656 nan 8.240 nan 0.000 0.529 242 A N 2.013 124.824 122.820 -0.014 0.000 1.858 242 A HA -0.049 4.271 4.320 0.000 0.000 0.216 242 A C 2.703 180.279 177.584 -0.013 0.000 1.190 242 A CA 2.350 54.379 52.037 -0.013 0.000 0.617 242 A CB -1.234 17.758 19.000 -0.013 0.000 0.827 242 A HN 0.740 nan 8.150 nan 0.000 0.443 243 T N -5.199 109.347 114.554 -0.013 0.000 3.040 243 T HA 0.293 4.643 4.350 0.000 0.000 0.250 243 T C 0.317 175.008 174.700 -0.015 0.000 1.058 243 T CA 0.270 62.363 62.100 -0.012 0.000 0.988 243 T CB -0.619 68.244 68.868 -0.008 0.000 0.993 243 T HN 0.323 nan 8.240 nan 0.000 0.519 244 c N 0.894 119.485 118.600 -0.016 0.000 2.667 244 c HA 0.814 5.384 4.570 0.000 0.000 0.323 244 c C -0.079 173.997 174.090 -0.023 0.000 1.214 244 c CA -0.489 55.829 56.329 -0.019 0.000 1.721 244 c CB 1.899 44.400 42.510 -0.015 0.000 2.275 244 c HN 0.454 nan 8.230 nan 0.000 0.491 245 T N 2.273 116.809 114.554 -0.029 0.000 2.879 245 T HA 0.528 4.878 4.350 0.000 0.000 0.290 245 T C -1.035 173.643 174.700 -0.036 0.000 0.993 245 T CA -0.070 62.013 62.100 -0.028 0.000 0.975 245 T CB 0.900 69.749 68.868 -0.032 0.000 0.981 245 T HN 0.582 nan 8.240 nan 0.000 0.439 246 I N 4.942 125.486 120.570 -0.044 0.000 2.433 246 I HA 0.664 4.834 4.170 0.000 0.000 0.292 246 I C -0.649 175.411 176.117 -0.094 0.000 1.001 246 I CA -0.911 60.347 61.300 -0.070 0.000 1.119 246 I CB 0.782 38.726 38.000 -0.092 0.000 1.289 246 I HN 0.613 nan 8.210 nan 0.000 0.438 247 R N 5.022 125.474 120.500 -0.081 0.000 2.744 247 R HA 0.372 4.713 4.340 0.000 0.000 0.279 247 R C -1.201 175.059 176.300 -0.067 0.000 0.977 247 R CA -0.876 55.174 56.100 -0.084 0.000 0.906 247 R CB 1.356 31.647 30.300 -0.016 0.000 1.197 247 R HN 0.618 nan 8.270 nan 0.000 0.463 248 N N 2.234 120.870 118.700 -0.108 0.000 2.439 248 N HA 0.172 4.912 4.740 0.000 0.000 0.243 248 N C -1.010 174.550 175.510 0.082 0.000 1.088 248 N CA -0.461 52.596 53.050 0.013 0.000 0.940 248 N CB 0.596 39.000 38.487 -0.139 0.000 1.180 248 N HN 0.490 nan 8.380 nan 0.000 0.505 249 c N 3.084 121.787 118.600 0.171 0.000 2.376 249 c HA 0.469 5.039 4.570 0.000 0.000 0.335 249 c C 0.075 174.354 174.090 0.315 0.000 1.229 249 c CA -1.062 55.421 56.329 0.257 0.000 1.867 249 c CB 1.044 43.740 42.510 0.309 0.000 2.319 249 c HN 0.530 nan 8.230 nan 0.000 0.515 250 K N 2.182 122.731 120.400 0.249 0.000 2.235 250 K HA 0.367 4.687 4.320 0.000 0.000 0.266 250 K C -0.165 176.456 176.600 0.035 0.000 0.980 250 K CA -0.366 55.993 56.287 0.121 0.000 0.849 250 K CB 2.177 34.693 32.500 0.027 0.000 1.098 250 K HN 0.745 nan 8.250 nan 0.000 0.445 251 K N 2.346 122.640 120.400 -0.178 0.000 2.627 251 K HA 0.452 4.772 4.320 0.000 0.000 0.269 251 K C 0.067 176.426 176.600 -0.402 0.000 1.029 251 K CA -0.321 55.598 56.287 -0.613 0.000 1.026 251 K CB 0.484 32.470 32.500 -0.856 0.000 1.350 251 K HN 0.429 nan 8.250 nan 0.000 0.506 252 L N -2.202 118.753 121.223 -0.447 0.000 1.996 252 L HA 0.145 4.485 4.340 0.000 0.000 0.314 252 L C -0.443 176.290 176.870 -0.228 0.000 0.529 252 L CA 0.876 55.558 54.840 -0.263 0.000 1.203 252 L CB -0.824 41.119 42.059 -0.193 0.000 1.681 252 L HN 0.828 nan 8.230 nan 0.000 0.332 253 G N 1.643 110.345 108.800 -0.163 0.000 2.852 253 G HA2 0.381 4.341 3.960 0.000 0.000 0.228 253 G HA3 0.381 4.341 3.960 0.000 0.000 0.228 253 G C -2.636 172.181 174.900 -0.138 0.000 1.227 253 G CA 0.524 45.553 45.100 -0.117 0.000 0.854 253 G HN 0.584 nan 8.290 nan 0.000 0.573 254 P HA 0.458 nan 4.420 nan 0.000 0.321 254 P C -1.013 176.266 177.300 -0.035 0.000 1.277 254 P CA -0.999 62.057 63.100 -0.074 0.000 0.839 254 P CB 1.917 33.582 31.700 -0.059 0.000 1.352 255 R N 0.899 121.391 120.500 -0.012 0.000 2.343 255 R HA 0.228 4.568 4.340 0.000 0.000 0.320 255 R C 0.040 176.349 176.300 0.016 0.000 0.956 255 R CA -0.375 55.729 56.100 0.006 0.000 0.836 255 R CB 1.024 31.336 30.300 0.021 0.000 1.151 255 R HN 0.406 nan 8.270 nan 0.000 0.450 256 E N 2.619 122.824 120.200 0.008 0.000 2.303 256 E HA 0.092 4.442 4.350 0.000 0.000 0.211 256 E C 0.071 176.678 176.600 0.012 0.000 1.223 256 E CA 0.024 56.434 56.400 0.016 0.000 1.344 256 E CB 0.131 29.834 29.700 0.004 0.000 1.299 256 E HN 0.476 nan 8.360 nan 0.000 0.441 257 N N -0.886 117.833 118.700 0.031 0.000 3.132 257 N HA -0.003 4.737 4.740 0.000 0.000 0.292 257 N C 0.293 175.868 175.510 0.109 0.000 0.904 257 N CA -0.151 52.930 53.050 0.051 0.000 1.334 257 N CB 0.444 38.927 38.487 -0.006 0.000 1.159 257 N HN -0.095 nan 8.380 nan 0.000 1.241 258 V N 2.301 122.264 119.914 0.082 0.000 2.678 258 V HA 0.149 4.269 4.120 0.000 0.000 0.304 258 V C 0.459 176.616 176.094 0.105 0.000 1.086 258 V CA 0.493 62.849 62.300 0.094 0.000 1.246 258 V CB 0.103 31.967 31.823 0.069 0.000 0.861 258 V HN 0.531 nan 8.190 nan 0.000 0.491 259 A N 5.683 128.578 122.820 0.124 0.000 3.159 259 A HA 0.565 4.885 4.320 0.000 0.000 0.330 259 A C -0.405 177.246 177.584 0.112 0.000 1.032 259 A CA -0.480 51.626 52.037 0.115 0.000 0.841 259 A CB 0.570 19.648 19.000 0.129 0.000 1.093 259 A HN 0.646 nan 8.150 nan 0.000 0.478 260 V N 2.556 122.529 119.914 0.098 0.000 2.506 260 V HA -0.047 4.073 4.120 0.000 0.000 0.296 260 V C 0.299 176.448 176.094 0.092 0.000 1.004 260 V CA 1.113 63.471 62.300 0.096 0.000 1.150 260 V CB -0.481 31.392 31.823 0.083 0.000 0.911 260 V HN 0.593 nan 8.190 nan 0.000 0.476 261 I N 5.284 125.917 120.570 0.105 0.000 2.321 261 I HA 0.323 4.493 4.170 0.000 0.000 0.291 261 I C 0.299 176.478 176.117 0.102 0.000 0.998 261 I CA -0.092 61.264 61.300 0.095 0.000 1.227 261 I CB 1.225 39.282 38.000 0.096 0.000 1.368 261 I HN 0.615 nan 8.210 nan 0.000 0.466 262 Q N 5.929 125.780 119.800 0.085 0.000 2.296 262 Q HA 0.442 4.782 4.340 0.000 0.000 0.257 262 Q C -1.222 174.832 176.000 0.090 0.000 0.942 262 Q CA -0.613 55.245 55.803 0.092 0.000 0.939 262 Q CB 1.566 30.348 28.738 0.074 0.000 1.198 262 Q HN 0.529 nan 8.270 nan 0.000 0.429 263 V N 2.573 122.551 119.914 0.106 0.000 2.435 263 V HA 0.848 4.968 4.120 0.000 0.000 0.290 263 V C 0.414 176.570 176.094 0.102 0.000 1.030 263 V CA -0.013 62.336 62.300 0.080 0.000 0.881 263 V CB 0.780 32.614 31.823 0.019 0.000 0.983 263 V HN 1.016 nan 8.190 nan 0.000 0.445 264 G N 2.384 111.236 108.800 0.087 0.000 2.663 264 G HA2 0.443 4.403 3.960 0.000 0.000 0.686 264 G HA3 0.443 4.403 3.960 0.000 0.000 0.686 264 G C 0.384 175.428 174.900 0.239 0.000 1.246 264 G CA -0.231 44.910 45.100 0.068 0.000 0.795 264 G HN 2.276 nan 8.290 nan 0.000 0.627 265 G N -0.167 108.729 108.800 0.161 0.000 2.609 265 G HA2 0.314 4.274 3.960 0.000 0.000 0.288 265 G HA3 0.314 4.274 3.960 0.000 0.000 0.288 265 G C 1.288 176.285 174.900 0.161 0.000 1.211 265 G CA 2.350 47.621 45.100 0.285 0.000 0.963 265 G HN 3.258 nan 8.290 nan 0.000 0.541 266 S N -1.185 114.618 115.700 0.171 0.000 2.621 266 S HA 0.453 4.923 4.470 0.000 0.000 0.271 266 S C -1.586 173.057 174.600 0.071 0.000 1.131 266 S CA 1.091 59.346 58.200 0.092 0.000 0.962 266 S CB 0.481 63.724 63.200 0.071 0.000 1.199 266 S HN 2.490 nan 8.310 nan 0.000 0.474 267 D N -0.790 119.631 120.400 0.035 0.000 10.770 267 D HA -0.026 4.614 4.640 0.000 0.000 0.340 267 D C -0.649 175.643 176.300 -0.014 0.000 3.132 267 D CA 0.955 54.957 54.000 0.004 0.000 2.696 267 D CB -0.942 39.847 40.800 -0.019 0.000 1.209 267 D HN 0.884 nan 8.370 nan 0.000 0.941 268 V N 0.731 120.634 119.914 -0.018 0.000 3.182 268 V HA 0.771 4.891 4.120 0.000 0.000 0.311 268 V C 0.198 176.275 176.094 -0.028 0.000 1.221 268 V CA -0.894 61.395 62.300 -0.019 0.000 1.060 268 V CB 1.956 33.776 31.823 -0.005 0.000 1.164 268 V HN 0.449 nan 8.190 nan 0.000 0.466 269 L N 1.586 122.798 121.223 -0.018 0.000 2.431 269 L HA 0.516 4.856 4.340 0.000 0.000 0.266 269 L C -1.616 175.252 176.870 -0.003 0.000 0.978 269 L CA -0.684 54.146 54.840 -0.017 0.000 0.822 269 L CB 2.276 44.322 42.059 -0.022 0.000 1.310 269 L HN 0.780 nan 8.230 nan 0.000 0.409 270 D N 3.331 123.729 120.400 -0.003 0.000 2.467 270 D HA 0.133 4.773 4.640 0.000 0.000 0.220 270 D C 1.099 177.405 176.300 0.011 0.000 1.103 270 D CA -0.624 53.378 54.000 0.003 0.000 0.886 270 D CB 0.977 41.777 40.800 0.000 0.000 1.025 270 D HN 0.604 nan 8.370 nan 0.000 0.514 271 I N -0.106 120.476 120.570 0.020 0.000 3.055 271 I HA -0.135 4.035 4.170 0.000 0.000 0.277 271 I C 0.134 176.270 176.117 0.032 0.000 1.306 271 I CA 0.248 61.569 61.300 0.036 0.000 1.426 271 I CB -0.955 37.076 38.000 0.052 0.000 1.081 271 I HN 0.160 nan 8.210 nan 0.000 0.502 272 T N -1.555 113.009 114.554 0.017 0.000 2.899 272 T HA 0.644 4.994 4.350 0.000 0.000 0.284 272 T C 1.090 175.800 174.700 0.016 0.000 1.004 272 T CA -0.265 61.845 62.100 0.015 0.000 1.043 272 T CB 2.132 71.002 68.868 0.003 0.000 1.013 272 T HN 0.211 nan 8.240 nan 0.000 0.518 273 A N 0.802 123.632 122.820 0.017 0.000 2.072 273 A HA 0.137 4.457 4.320 0.000 0.000 0.216 273 A C 1.221 178.805 177.584 -0.001 0.000 1.156 273 A CA 0.589 52.632 52.037 0.011 0.000 0.701 273 A CB -0.607 18.399 19.000 0.011 0.000 0.816 273 A HN 0.970 nan 8.150 nan 0.000 0.458 274 D N -0.787 119.611 120.400 -0.004 0.000 2.469 274 D HA 0.274 4.914 4.640 0.000 0.000 0.278 274 D C -2.190 174.106 176.300 -0.006 0.000 1.231 274 D CA -0.878 53.118 54.000 -0.008 0.000 1.075 274 D CB 0.348 41.140 40.800 -0.012 0.000 1.121 274 D HN 0.104 nan 8.370 nan 0.000 0.571 275 P HA 0.142 nan 4.420 nan 0.000 0.308 275 P C 0.830 178.126 177.300 -0.006 0.000 1.311 275 P CA 0.551 63.648 63.100 -0.005 0.000 1.044 275 P CB 0.735 32.432 31.700 -0.005 0.000 1.561 276 T N -3.698 110.852 114.554 -0.007 0.000 2.976 276 T HA 0.091 4.441 4.350 0.000 0.000 0.257 276 T C 0.996 175.692 174.700 -0.007 0.000 1.051 276 T CA 0.993 63.089 62.100 -0.008 0.000 1.141 276 T CB -0.887 67.976 68.868 -0.009 0.000 0.881 276 T HN -0.099 nan 8.240 nan 0.000 0.461 277 T N 1.837 116.386 114.554 -0.008 0.000 2.929 277 T HA 0.705 5.055 4.350 0.000 0.000 0.284 277 T C -0.905 173.792 174.700 -0.006 0.000 1.014 277 T CA -0.470 61.626 62.100 -0.008 0.000 1.051 277 T CB 1.389 70.251 68.868 -0.011 0.000 1.028 277 T HN 0.466 nan 8.240 nan 0.000 0.485 278 A N 4.216 127.033 122.820 -0.005 0.000 2.457 278 A HA 0.684 5.004 4.320 0.000 0.000 0.283 278 A C -2.804 174.778 177.584 -0.003 0.000 1.166 278 A CA -1.273 50.762 52.037 -0.003 0.000 0.740 278 A CB 0.779 19.778 19.000 -0.002 0.000 1.181 278 A HN 0.563 nan 8.150 nan 0.000 0.446 279 P HA 0.531 nan 4.420 nan 0.000 0.303 279 P C -1.395 175.906 177.300 0.003 0.000 1.350 279 P CA -0.371 62.727 63.100 -0.002 0.000 0.880 279 P CB 1.705 33.400 31.700 -0.007 0.000 1.018 280 Q N 1.909 121.711 119.800 0.004 0.000 2.394 280 Q HA 0.363 4.703 4.340 0.000 0.000 0.259 280 Q C 0.148 176.153 176.000 0.009 0.000 1.021 280 Q CA -0.087 55.720 55.803 0.007 0.000 0.805 280 Q CB 1.837 30.578 28.738 0.007 0.000 1.226 280 Q HN 0.575 nan 8.270 nan 0.000 0.476 281 T N -1.649 112.913 114.554 0.013 0.000 2.948 281 T HA 0.403 4.753 4.350 0.000 0.000 0.285 281 T C 0.963 175.676 174.700 0.023 0.000 1.019 281 T CA -0.712 61.397 62.100 0.016 0.000 1.013 281 T CB 1.491 70.369 68.868 0.016 0.000 1.117 281 T HN 0.223 nan 8.240 nan 0.000 0.533 282 E N 0.655 120.871 120.200 0.026 0.000 2.152 282 E HA -0.070 4.280 4.350 0.000 0.000 0.192 282 E C 1.719 178.346 176.600 0.044 0.000 0.983 282 E CA 0.621 57.041 56.400 0.032 0.000 0.818 282 E CB -0.052 29.668 29.700 0.034 0.000 0.758 282 E HN 0.555 nan 8.360 nan 0.000 0.467 283 R N 0.518 121.047 120.500 0.049 0.000 2.535 283 R HA 0.182 4.522 4.340 0.000 0.000 0.233 283 R C 0.796 177.132 176.300 0.060 0.000 1.202 283 R CA 0.060 56.197 56.100 0.063 0.000 1.205 283 R CB -0.803 29.535 30.300 0.064 0.000 1.153 283 R HN 0.091 nan 8.270 nan 0.000 0.512 284 M N 2.054 121.683 119.600 0.049 0.000 1.949 284 M HA 0.293 4.773 4.480 0.000 0.000 0.234 284 M C -0.895 175.430 176.300 0.041 0.000 0.855 284 M CA -0.376 54.952 55.300 0.046 0.000 0.800 284 M CB 0.950 33.572 32.600 0.036 0.000 1.697 284 M HN 0.109 nan 8.290 nan 0.000 0.357 285 M N 1.314 120.943 119.600 0.048 0.000 2.494 285 M HA 0.668 5.148 4.480 0.000 0.000 0.300 285 M C -0.898 175.426 176.300 0.041 0.000 1.189 285 M CA -0.613 54.710 55.300 0.039 0.000 0.982 285 M CB 1.818 34.442 32.600 0.041 0.000 1.534 285 M HN 0.607 nan 8.290 nan 0.000 0.488 286 R N 1.633 122.151 120.500 0.030 0.000 2.604 286 R HA 0.729 5.069 4.340 0.000 0.000 0.281 286 R C -2.271 174.045 176.300 0.027 0.000 1.020 286 R CA -0.531 55.591 56.100 0.036 0.000 0.899 286 R CB 1.965 32.286 30.300 0.035 0.000 1.205 286 R HN 0.993 nan 8.270 nan 0.000 0.450 287 I N 2.706 123.297 120.570 0.035 0.000 2.569 287 I HA 0.263 4.433 4.170 0.000 0.000 0.296 287 I C -0.239 175.899 176.117 0.035 0.000 1.028 287 I CA -1.010 60.305 61.300 0.025 0.000 1.082 287 I CB 2.230 40.241 38.000 0.017 0.000 1.264 287 I HN 0.608 nan 8.210 nan 0.000 0.429 288 N N 5.799 124.516 118.700 0.028 0.000 2.411 288 N HA 0.052 4.792 4.740 0.000 0.000 0.259 288 N C -0.584 174.951 175.510 0.042 0.000 1.103 288 N CA -0.488 52.590 53.050 0.046 0.000 0.954 288 N CB 0.954 39.459 38.487 0.030 0.000 1.085 288 N HN 0.492 nan 8.380 nan 0.000 0.485 289 W N 5.984 127.208 121.300 -0.126 0.000 2.223 289 W HA 0.030 4.690 4.660 0.000 0.000 0.334 289 W C 0.143 176.576 176.519 -0.143 0.000 1.334 289 W CA 0.285 57.514 57.345 -0.193 0.000 1.246 289 W CB 0.859 30.174 29.460 -0.242 0.000 1.184 289 W HN 0.698 nan 8.180 nan 0.000 0.563 290 K N 3.554 123.395 120.400 -0.931 0.000 2.720 290 K HA 0.206 4.526 4.320 0.000 0.000 0.231 290 K C -0.356 175.532 176.600 -1.187 0.000 1.638 290 K CA 0.039 55.909 56.287 -0.695 0.000 0.935 290 K CB 0.307 32.618 32.500 -0.314 0.000 1.982 290 K HN 0.180 nan 8.250 nan 0.000 0.400 291 K N -0.382 119.428 120.400 -0.984 0.000 2.482 291 K HA 0.159 4.479 4.320 0.000 0.000 0.257 291 K C -0.046 176.138 176.600 -0.693 0.000 0.969 291 K CA -0.580 55.221 56.287 -0.809 0.000 0.842 291 K CB 0.879 33.227 32.500 -0.254 0.000 1.359 291 K HN 0.329 nan 8.250 nan 0.000 0.441 292 W N -0.146 120.881 121.300 -0.454 0.000 2.388 292 W HA -0.094 4.566 4.660 0.000 0.000 0.294 292 W C 1.620 178.145 176.519 0.009 0.000 1.212 292 W CA 0.382 57.605 57.345 -0.203 0.000 1.271 292 W CB -0.031 29.362 29.460 -0.111 0.000 1.126 292 W HN 0.707 nan 8.180 nan 0.000 0.535 293 W N 0.346 121.789 121.300 0.239 0.000 2.338 293 W HA -0.294 4.366 4.660 0.000 0.000 0.304 293 W C 2.668 179.444 176.519 0.428 0.000 1.212 293 W CA 1.856 59.388 57.345 0.312 0.000 1.264 293 W CB -0.690 28.904 29.460 0.224 0.000 1.142 293 W HN -0.097 nan 8.180 nan 0.000 0.512 294 Q N 0.264 120.296 119.800 0.386 0.000 2.084 294 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 294 Q C 1.885 178.010 176.000 0.208 0.000 0.978 294 Q CA 2.494 58.430 55.803 0.222 0.000 0.844 294 Q CB -0.713 28.013 28.738 -0.021 0.000 0.898 294 Q HN 0.142 nan 8.270 nan 0.000 0.426 295 V N 0.275 120.236 119.914 0.078 0.000 2.252 295 V HA -0.274 3.846 4.120 0.000 0.000 0.249 295 V C 2.023 178.155 176.094 0.064 0.000 1.056 295 V CA 2.191 64.489 62.300 -0.002 0.000 1.022 295 V CB -0.798 30.944 31.823 -0.136 0.000 0.641 295 V HN 0.363 nan 8.190 nan 0.000 0.445 296 F N -1.276 118.770 119.950 0.159 0.000 2.134 296 F HA -0.176 4.351 4.527 0.000 0.000 0.299 296 F C 2.313 178.138 175.800 0.042 0.000 1.097 296 F CA 1.890 59.934 58.000 0.073 0.000 1.264 296 F CB -0.747 38.203 39.000 -0.082 0.000 1.001 296 F HN 0.084 nan 8.300 nan 0.000 0.479 297 Y N 0.238 120.704 120.300 0.277 0.000 2.128 297 Y HA -0.285 4.265 4.550 0.000 0.000 0.284 297 Y C 2.670 178.620 175.900 0.083 0.000 1.154 297 Y CA 2.066 60.263 58.100 0.162 0.000 1.149 297 Y CB -1.247 37.309 38.460 0.160 0.000 0.976 297 Y HN -0.052 nan 8.280 nan 0.000 0.505 298 T N -0.690 114.021 114.554 0.263 0.000 2.708 298 T HA -0.181 4.169 4.350 0.000 0.000 0.266 298 T C 2.125 176.968 174.700 0.239 0.000 1.037 298 T CA 1.554 63.797 62.100 0.239 0.000 1.146 298 T CB -0.754 68.258 68.868 0.241 0.000 0.865 298 T HN 0.096 nan 8.240 nan 0.000 0.435 299 V N 1.144 121.163 119.914 0.174 0.000 2.332 299 V HA -0.166 3.954 4.120 0.000 0.000 0.248 299 V C 2.606 178.798 176.094 0.163 0.000 1.055 299 V CA 1.427 63.829 62.300 0.170 0.000 1.038 299 V CB -0.666 31.230 31.823 0.120 0.000 0.651 299 V HN 0.315 nan 8.190 nan 0.000 0.450 300 V N -0.082 119.841 119.914 0.015 0.000 2.283 300 V HA -0.218 3.902 4.120 0.000 0.000 0.243 300 V C 2.395 178.476 176.094 -0.021 0.000 1.039 300 V CA 2.169 64.364 62.300 -0.176 0.000 1.016 300 V CB -0.629 30.875 31.823 -0.531 0.000 0.650 300 V HN 0.579 nan 8.190 nan 0.000 0.449 301 D N -0.995 119.370 120.400 -0.058 0.000 2.311 301 D HA -0.180 4.460 4.640 0.000 0.000 0.212 301 D C 0.761 176.836 176.300 -0.375 0.000 0.972 301 D CA 1.300 55.175 54.000 -0.210 0.000 0.887 301 D CB -0.011 40.600 40.800 -0.316 0.000 0.915 301 D HN 0.666 nan 8.370 nan 0.000 0.497 302 Y N -1.230 119.148 120.300 0.131 0.000 2.696 302 Y HA 0.136 4.686 4.550 0.000 0.000 0.255 302 Y C 1.621 177.617 175.900 0.161 0.000 1.103 302 Y CA -0.551 57.631 58.100 0.136 0.000 1.126 302 Y CB 0.698 39.221 38.460 0.105 0.000 1.197 302 Y HN -0.246 nan 8.280 nan 0.000 0.574 303 V N -0.297 119.804 119.914 0.313 0.000 2.287 303 V HA -0.352 3.768 4.120 0.000 0.000 0.248 303 V C 1.823 178.090 176.094 0.289 0.000 1.053 303 V CA 2.185 64.656 62.300 0.285 0.000 1.027 303 V CB -0.314 31.706 31.823 0.328 0.000 0.646 303 V HN 0.576 nan 8.190 nan 0.000 0.447 304 N N -0.057 118.865 118.700 0.369 0.000 2.188 304 N HA -0.150 4.590 4.740 0.000 0.000 0.184 304 N C 1.950 177.578 175.510 0.196 0.000 1.018 304 N CA 1.163 54.394 53.050 0.301 0.000 0.858 304 N CB -0.349 38.333 38.487 0.325 0.000 0.989 304 N HN 0.500 nan 8.380 nan 0.000 0.426 305 Q N 0.969 120.906 119.800 0.228 0.000 2.084 305 Q HA 0.006 4.346 4.340 0.000 0.000 0.202 305 Q C 2.334 178.414 176.000 0.134 0.000 0.978 305 Q CA 0.790 56.698 55.803 0.174 0.000 0.844 305 Q CB -0.316 28.546 28.738 0.206 0.000 0.898 305 Q HN 0.482 nan 8.270 nan 0.000 0.426 306 I N 0.260 120.925 120.570 0.158 0.000 2.252 306 I HA -0.228 3.942 4.170 0.000 0.000 0.245 306 I C 2.107 178.300 176.117 0.128 0.000 1.102 306 I CA 0.605 61.984 61.300 0.131 0.000 1.385 306 I CB -0.241 37.845 38.000 0.143 0.000 1.064 306 I HN 0.135 nan 8.210 nan 0.000 0.414 307 I N 0.613 121.252 120.570 0.116 0.000 2.252 307 I HA -0.292 3.878 4.170 0.000 0.000 0.245 307 I C 2.567 178.752 176.117 0.114 0.000 1.102 307 I CA 1.550 62.894 61.300 0.074 0.000 1.385 307 I CB -1.161 36.813 38.000 -0.043 0.000 1.064 307 I HN 0.425 nan 8.210 nan 0.000 0.414 308 Q N 0.879 120.732 119.800 0.089 0.000 2.226 308 Q HA -0.147 4.193 4.340 0.000 0.000 0.204 308 Q C 1.977 178.032 176.000 0.093 0.000 0.975 308 Q CA 1.576 57.427 55.803 0.080 0.000 0.866 308 Q CB 0.066 28.839 28.738 0.059 0.000 0.915 308 Q HN 0.490 nan 8.270 nan 0.000 0.440 309 A N 0.396 123.275 122.820 0.099 0.000 2.235 309 A HA 0.056 4.376 4.320 0.000 0.000 0.208 309 A C 1.228 178.876 177.584 0.107 0.000 1.172 309 A CA 0.463 52.553 52.037 0.088 0.000 0.786 309 A CB -0.324 18.722 19.000 0.076 0.000 0.804 309 A HN 0.589 nan 8.150 nan 0.000 0.479 310 M N -3.745 115.949 119.600 0.156 0.000 2.325 310 M HA 0.782 5.262 4.480 0.000 0.000 0.220 310 M C 0.028 176.436 176.300 0.181 0.000 0.728 310 M CA -0.506 54.901 55.300 0.179 0.000 1.790 310 M CB 0.938 33.697 32.600 0.265 0.000 1.150 310 M HN -0.084 nan 8.290 nan 0.000 0.887 311 S N -1.730 114.091 115.700 0.202 0.000 2.655 311 S HA 0.331 4.801 4.470 0.000 0.000 0.273 311 S C -0.615 173.974 174.600 -0.019 0.000 1.177 311 S CA -0.722 57.562 58.200 0.141 0.000 0.918 311 S CB 1.438 64.677 63.200 0.064 0.000 1.217 311 S HN 0.658 nan 8.310 nan 0.000 0.492 312 K N -0.169 120.205 120.400 -0.042 0.000 2.412 312 K HA 0.274 4.594 4.320 0.000 0.000 0.202 312 K C -0.301 176.238 176.600 -0.101 0.000 1.102 312 K CA -0.320 55.866 56.287 -0.168 0.000 1.027 312 K CB 0.331 32.794 32.500 -0.061 0.000 0.931 312 K HN 0.124 nan 8.250 nan 0.000 0.557 313 R N 1.414 121.887 120.500 -0.045 0.000 2.543 313 R HA 0.127 4.467 4.340 0.000 0.000 0.277 313 R C 0.083 176.364 176.300 -0.031 0.000 1.074 313 R CA -0.112 55.972 56.100 -0.027 0.000 1.076 313 R CB 0.546 30.841 30.300 -0.008 0.000 0.993 313 R HN 0.122 nan 8.270 nan 0.000 0.459 314 S N 0.618 116.309 115.700 -0.016 0.000 3.956 314 S HA -0.079 4.391 4.470 0.000 0.000 0.685 314 S C 0.545 175.136 174.600 -0.016 0.000 0.569 314 S CA 0.787 58.986 58.200 -0.002 0.000 1.348 314 S CB -0.661 62.538 63.200 -0.002 0.000 0.726 314 S HN 0.913 nan 8.310 nan 0.000 0.895 315 R N 1.578 122.071 120.500 -0.010 0.000 2.840 315 R HA 0.310 4.650 4.340 0.000 0.000 0.173 315 R C 1.346 177.631 176.300 -0.024 0.000 0.791 315 R CA 0.973 57.057 56.100 -0.025 0.000 1.069 315 R CB -1.034 29.245 30.300 -0.034 0.000 1.537 315 R HN 1.330 nan 8.270 nan 0.000 0.609 316 S N 1.888 117.586 115.700 -0.003 0.000 3.645 316 S HA -0.282 4.188 4.470 0.000 0.000 0.570 316 S C 0.431 175.007 174.600 -0.041 0.000 2.436 316 S CA 1.039 59.240 58.200 0.001 0.000 4.077 316 S CB -1.342 61.885 63.200 0.044 0.000 0.856 316 S HN 0.334 nan 8.310 nan 0.000 0.996 317 L N 2.877 124.056 121.223 -0.073 0.000 2.360 317 L HA 0.243 4.583 4.340 0.000 0.000 0.276 317 L C 1.750 178.515 176.870 -0.175 0.000 1.121 317 L CA -0.627 54.142 54.840 -0.119 0.000 0.845 317 L CB 0.068 42.051 42.059 -0.128 0.000 1.143 317 L HN 0.495 nan 8.230 nan 0.000 0.452 318 N N 1.099 119.699 118.700 -0.166 0.000 2.053 318 N HA -0.228 4.512 4.740 0.000 0.000 0.200 318 N C 1.038 176.410 175.510 -0.230 0.000 1.041 318 N CA 1.430 54.358 53.050 -0.203 0.000 0.882 318 N CB -0.380 37.958 38.487 -0.248 0.000 1.080 318 N HN 0.612 nan 8.380 nan 0.000 0.481 319 S N 1.049 116.608 115.700 -0.235 0.000 2.870 319 S HA 0.174 4.644 4.470 0.000 0.000 0.334 319 S C 1.367 175.798 174.600 -0.283 0.000 1.115 319 S CA 0.164 58.224 58.200 -0.234 0.000 1.570 319 S CB -0.403 62.679 63.200 -0.197 0.000 1.405 319 S HN 0.386 nan 8.310 nan 0.000 0.605 320 A N 5.177 127.847 122.820 -0.250 0.000 1.954 320 A HA -0.020 4.300 4.320 0.000 0.000 0.222 320 A C 1.447 178.934 177.584 -0.162 0.000 1.199 320 A CA 1.619 53.541 52.037 -0.192 0.000 0.657 320 A CB -1.299 17.672 19.000 -0.049 0.000 0.823 320 A HN 1.312 nan 8.150 nan 0.000 0.463 321 A N -1.698 121.044 122.820 -0.130 0.000 2.524 321 A HA 0.448 4.768 4.320 0.000 0.000 0.250 321 A C 0.282 177.845 177.584 -0.035 0.000 1.078 321 A CA -0.120 51.904 52.037 -0.022 0.000 0.761 321 A CB -0.380 18.592 19.000 -0.047 0.000 1.012 321 A HN 0.412 nan 8.150 nan 0.000 0.500 322 F N 1.693 121.684 119.950 0.068 0.000 2.765 322 F HA 0.173 4.700 4.527 0.000 0.000 0.302 322 F C 0.821 176.686 175.800 0.108 0.000 1.111 322 F CA 0.181 58.223 58.000 0.070 0.000 1.359 322 F CB -0.682 38.349 39.000 0.053 0.000 1.097 322 F HN 0.727 nan 8.300 nan 0.000 0.577 323 Y N 0.000 120.369 120.300 0.115 0.000 2.660 323 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 323 Y CA 0.000 58.139 58.100 0.064 0.000 1.940 323 Y CB 0.000 38.470 38.460 0.016 0.000 1.050 323 Y HN 0.000 nan 8.280 nan 0.000 0.758