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 1nub_1_B DATA FIRST_RESID 53 DATA SEQUENCE APcQNHHcKH GKVcELDENN TPMcVcQDPT ScPAPIGEFE KVcSNDNKTF DATA SEQUENCE DSScHFFATK cTLEGTKKGH KLHLDYIGPc KYIPPcLDSE LTEFPLRMRD DATA SEQUENCE WLKNVLVTLY ERDEDNNLLT EKQKLRVKKI HENEKRLEAG DHPXXXXXXX DATA SEQUENCE XEKNYNMYIF PVHWQFGQLD QHPIDGYLSH TELAPLRAPL IPMEHcTTRF DATA SEQUENCE FETcDLDNDK YIALDEWAGc FGIKQKDIDK DLVI 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 53 A HA 0.000 nan 4.320 nan 0.000 0.244 53 A C 0.000 177.592 177.584 0.013 0.000 1.274 53 A CA 0.000 52.044 52.037 0.011 0.000 0.836 53 A CB 0.000 19.004 19.000 0.007 0.000 0.831 54 P HA -0.039 nan 4.420 nan 0.000 0.223 54 P C 1.106 178.415 177.300 0.016 0.000 1.144 54 P CA 1.646 64.748 63.100 0.003 0.000 0.783 54 P CB -0.184 31.506 31.700 -0.017 0.000 0.771 55 c N -2.352 116.256 118.600 0.014 0.000 2.735 55 c HA 0.099 4.672 4.570 0.005 0.000 0.271 55 c C 2.573 176.726 174.090 0.105 0.000 1.281 55 c CA -0.150 56.209 56.329 0.050 0.000 1.719 55 c CB -1.340 41.174 42.510 0.007 0.000 2.024 55 c HN 0.326 nan 8.230 nan 0.000 0.566 56 Q N 1.466 121.308 119.800 0.069 0.000 2.197 56 Q HA -0.188 4.155 4.340 0.005 0.000 0.207 56 Q C 0.897 176.942 176.000 0.074 0.000 0.984 56 Q CA 1.557 57.404 55.803 0.075 0.000 0.869 56 Q CB -0.071 28.694 28.738 0.044 0.000 0.906 56 Q HN 0.757 nan 8.270 nan 0.000 0.426 57 N N -0.775 117.939 118.700 0.023 0.000 2.234 57 N HA 0.026 4.768 4.740 0.005 0.000 0.227 57 N C -0.936 174.459 175.510 -0.190 0.000 1.151 57 N CA -0.218 52.770 53.050 -0.105 0.000 0.865 57 N CB 0.613 39.053 38.487 -0.079 0.000 1.066 57 N HN 0.103 nan 8.380 nan 0.000 0.515 58 H N 0.864 119.859 119.070 -0.125 0.000 2.504 58 H HA 0.267 4.825 4.556 0.004 0.000 0.322 58 H C -0.961 174.435 175.328 0.114 0.000 1.055 58 H CA -0.143 55.865 56.048 -0.067 0.000 1.231 58 H CB 0.500 30.262 29.762 -0.001 0.000 1.417 58 H HN 0.168 nan 8.280 nan 0.000 0.472 59 H N 3.116 122.109 119.070 -0.128 0.000 2.524 59 H HA 0.319 4.878 4.556 0.005 0.000 0.353 59 H C -0.119 175.190 175.328 -0.032 0.000 1.136 59 H CA -0.496 55.533 56.048 -0.031 0.000 1.193 59 H CB 1.100 30.828 29.762 -0.057 0.000 1.558 59 H HN 0.527 nan 8.280 nan 0.000 0.515 60 c N 1.862 120.557 118.600 0.159 0.000 2.486 60 c HA 0.415 4.988 4.570 0.005 0.000 0.348 60 c C 0.639 174.752 174.090 0.038 0.000 1.203 60 c CA -1.039 55.353 56.329 0.104 0.000 1.911 60 c CB 1.522 44.104 42.510 0.120 0.000 2.340 60 c HN 0.706 nan 8.230 nan 0.000 0.511 61 K N 0.179 120.597 120.400 0.031 0.000 2.188 61 K HA 0.083 4.406 4.320 0.005 0.000 0.246 61 K C 0.233 176.844 176.600 0.019 0.000 1.026 61 K CA 0.004 56.295 56.287 0.006 0.000 0.871 61 K CB 0.136 32.650 32.500 0.024 0.000 1.042 61 K HN 0.704 nan 8.250 nan 0.000 0.509 62 H N -0.852 118.131 119.070 -0.145 0.000 2.972 62 H HA -0.042 4.517 4.556 0.005 0.000 0.343 62 H C 1.164 176.400 175.328 -0.154 0.000 1.054 62 H CA 0.763 56.637 56.048 -0.290 0.000 1.412 62 H CB 0.412 29.808 29.762 -0.610 0.000 1.385 62 H HN 0.868 nan 8.280 nan 0.000 0.600 63 G N 2.825 111.605 108.800 -0.034 0.000 2.148 63 G HA2 -0.278 3.685 3.960 0.005 0.000 0.254 63 G HA3 -0.278 3.685 3.960 0.005 0.000 0.254 63 G C -0.015 174.894 174.900 0.016 0.000 0.981 63 G CA 0.472 45.580 45.100 0.013 0.000 0.670 63 G HN 0.566 nan 8.290 nan 0.000 0.528 64 K N -0.878 119.534 120.400 0.020 0.000 2.400 64 K HA 0.810 5.133 4.320 0.005 0.000 0.246 64 K C -0.168 176.448 176.600 0.027 0.000 0.995 64 K CA -0.459 55.844 56.287 0.027 0.000 0.840 64 K CB 3.082 35.606 32.500 0.041 0.000 1.293 64 K HN 0.704 nan 8.250 nan 0.000 0.445 65 V N -2.799 117.134 119.914 0.031 0.000 3.114 65 V HA 0.502 4.625 4.120 0.005 0.000 0.308 65 V C -0.923 175.192 176.094 0.035 0.000 1.168 65 V CA -1.149 61.171 62.300 0.032 0.000 1.015 65 V CB 1.465 33.296 31.823 0.014 0.000 1.050 65 V HN 0.981 nan 8.190 nan 0.000 0.433 66 c N 2.571 121.194 118.600 0.040 0.000 2.369 66 c HA 0.837 5.410 4.570 0.005 0.000 0.358 66 c C -0.288 173.776 174.090 -0.043 0.000 1.274 66 c CA 0.305 56.622 56.329 -0.021 0.000 1.935 66 c CB -0.194 42.308 42.510 -0.013 0.000 2.431 66 c HN 1.019 nan 8.230 nan 0.000 0.545 67 E N 4.051 124.206 120.200 -0.074 0.000 2.356 67 E HA 0.431 4.784 4.350 0.005 0.000 0.275 67 E C -1.137 175.417 176.600 -0.077 0.000 0.904 67 E CA -0.466 55.902 56.400 -0.054 0.000 0.757 67 E CB 1.814 31.494 29.700 -0.033 0.000 1.232 67 E HN 0.693 nan 8.360 nan 0.000 0.442 68 L N 2.321 123.510 121.223 -0.058 0.000 2.350 68 L HA 0.230 4.573 4.340 0.005 0.000 0.275 68 L C 0.914 177.759 176.870 -0.042 0.000 1.099 68 L CA -0.711 54.094 54.840 -0.058 0.000 0.808 68 L CB 0.306 42.340 42.059 -0.041 0.000 1.149 68 L HN 0.534 nan 8.230 nan 0.000 0.442 69 D N 1.241 121.617 120.400 -0.041 0.000 2.469 69 D HA 0.034 4.676 4.640 0.005 0.000 0.278 69 D C 0.703 176.991 176.300 -0.020 0.000 1.231 69 D CA -0.335 53.649 54.000 -0.028 0.000 1.075 69 D CB 0.491 41.276 40.800 -0.026 0.000 1.121 69 D HN 0.535 nan 8.370 nan 0.000 0.571 70 E N -0.820 119.372 120.200 -0.015 0.000 2.110 70 E HA -0.133 4.220 4.350 0.005 0.000 0.193 70 E C 1.457 178.050 176.600 -0.011 0.000 0.988 70 E CA 0.878 57.272 56.400 -0.011 0.000 0.804 70 E CB -0.160 29.535 29.700 -0.008 0.000 0.745 70 E HN 0.397 nan 8.360 nan 0.000 0.458 71 N N 0.642 119.336 118.700 -0.011 0.000 2.515 71 N HA -0.070 4.673 4.740 0.005 0.000 0.185 71 N C 0.168 175.671 175.510 -0.012 0.000 1.109 71 N CA 0.496 53.540 53.050 -0.010 0.000 0.903 71 N CB 0.218 38.700 38.487 -0.008 0.000 0.969 71 N HN 0.159 nan 8.380 nan 0.000 0.450 72 N N -1.127 117.563 118.700 -0.017 0.000 2.984 72 N HA -0.134 4.609 4.740 0.005 0.000 0.227 72 N C -1.112 174.380 175.510 -0.030 0.000 0.903 72 N CA 0.921 53.958 53.050 -0.021 0.000 0.995 72 N CB -1.469 37.009 38.487 -0.014 0.000 1.065 72 N HN 0.102 nan 8.380 nan 0.000 0.585 73 T N 2.069 116.605 114.554 -0.030 0.000 2.888 73 T HA 0.236 4.588 4.350 0.005 0.000 0.301 73 T C -2.378 172.274 174.700 -0.080 0.000 1.001 73 T CA -0.529 61.549 62.100 -0.038 0.000 1.147 73 T CB 1.072 69.926 68.868 -0.023 0.000 0.931 73 T HN 0.090 nan 8.240 nan 0.000 0.541 74 P HA 0.198 nan 4.420 nan 0.000 0.271 74 P C -0.655 176.447 177.300 -0.330 0.000 1.216 74 P CA -0.327 62.600 63.100 -0.289 0.000 0.776 74 P CB 0.529 31.954 31.700 -0.457 0.000 0.881 75 M N 1.419 120.847 119.600 -0.288 0.000 2.421 75 M HA 0.455 4.937 4.480 0.005 0.000 0.287 75 M C -1.764 174.476 176.300 -0.100 0.000 1.183 75 M CA -0.703 54.505 55.300 -0.154 0.000 0.916 75 M CB 1.521 34.081 32.600 -0.068 0.000 1.701 75 M HN 0.056 nan 8.290 nan 0.000 0.470 76 c N 4.128 122.728 118.600 -0.001 0.000 2.281 76 c HA 0.642 5.215 4.570 0.005 0.000 0.336 76 c C 0.697 174.803 174.090 0.026 0.000 1.217 76 c CA -0.645 55.710 56.329 0.044 0.000 1.730 76 c CB -0.502 42.077 42.510 0.116 0.000 2.338 76 c HN 0.632 nan 8.230 nan 0.000 0.521 77 V N 1.337 121.259 119.914 0.013 0.000 2.850 77 V HA 0.611 4.734 4.120 0.005 0.000 0.315 77 V C 0.329 176.431 176.094 0.013 0.000 1.064 77 V CA -0.837 61.468 62.300 0.009 0.000 0.979 77 V CB 0.742 32.565 31.823 0.000 0.000 1.039 77 V HN 0.846 nan 8.190 nan 0.000 0.452 78 c N 2.828 121.434 118.600 0.010 0.000 2.657 78 c HA 0.190 4.763 4.570 0.005 0.000 0.420 78 c C 0.802 174.895 174.090 0.005 0.000 1.323 78 c CA 0.190 56.524 56.329 0.007 0.000 1.894 78 c CB -0.581 41.930 42.510 0.002 0.000 2.681 78 c HN 1.041 nan 8.230 nan 0.000 0.613 79 Q N 1.521 121.323 119.800 0.004 0.000 2.421 79 Q HA 0.059 4.402 4.340 0.005 0.000 0.255 79 Q C -0.173 175.829 176.000 0.003 0.000 1.013 79 Q CA 0.008 55.810 55.803 -0.001 0.000 0.895 79 Q CB 0.553 29.285 28.738 -0.010 0.000 1.271 79 Q HN 0.720 nan 8.270 nan 0.000 0.460 80 D N 3.439 123.841 120.400 0.003 0.000 2.316 80 D HA 0.166 4.809 4.640 0.005 0.000 0.245 80 D C -1.981 174.331 176.300 0.021 0.000 1.171 80 D CA -2.209 51.799 54.000 0.014 0.000 0.856 80 D CB 1.508 42.315 40.800 0.012 0.000 1.090 80 D HN 0.315 nan 8.370 nan 0.000 0.476 81 P HA -0.145 nan 4.420 nan 0.000 0.219 81 P C 1.273 178.648 177.300 0.126 0.000 1.146 81 P CA 1.530 64.703 63.100 0.120 0.000 0.808 81 P CB 0.099 31.921 31.700 0.203 0.000 0.779 82 T N -3.409 111.196 114.554 0.086 0.000 2.915 82 T HA -0.100 4.253 4.350 0.005 0.000 0.269 82 T C 1.618 176.345 174.700 0.045 0.000 1.071 82 T CA 1.368 63.513 62.100 0.075 0.000 1.132 82 T CB -1.178 67.718 68.868 0.046 0.000 0.878 82 T HN 0.161 nan 8.240 nan 0.000 0.479 83 S N -0.314 115.395 115.700 0.016 0.000 2.710 83 S HA 0.292 4.765 4.470 0.005 0.000 0.224 83 S C 0.458 175.034 174.600 -0.041 0.000 0.948 83 S CA -0.882 57.314 58.200 -0.006 0.000 0.949 83 S CB -1.326 61.870 63.200 -0.007 0.000 0.778 83 S HN 0.552 nan 8.310 nan 0.000 0.498 84 c N 2.913 121.468 118.600 -0.074 0.000 2.355 84 c HA 0.634 5.206 4.570 0.005 0.000 0.332 84 c C -2.020 172.011 174.090 -0.098 0.000 1.255 84 c CA -1.502 54.707 56.329 -0.200 0.000 1.792 84 c CB 0.760 42.894 42.510 -0.626 0.000 2.300 84 c HN 0.390 nan 8.230 nan 0.000 0.515 85 P HA 0.305 nan 4.420 nan 0.000 0.271 85 P C -0.705 176.632 177.300 0.062 0.000 1.233 85 P CA -0.019 63.081 63.100 -0.001 0.000 0.789 85 P CB 0.465 32.158 31.700 -0.011 0.000 0.951 86 A N 2.286 125.150 122.820 0.074 0.000 2.331 86 A HA 0.530 4.853 4.320 0.005 0.000 0.283 86 A C -2.127 175.492 177.584 0.058 0.000 1.142 86 A CA -1.274 50.819 52.037 0.094 0.000 0.812 86 A CB -0.996 18.041 19.000 0.062 0.000 1.074 86 A HN 0.412 nan 8.150 nan 0.000 0.497 87 P HA 0.123 nan 4.420 nan 0.000 0.269 87 P C 0.979 178.284 177.300 0.009 0.000 1.209 87 P CA -0.210 62.886 63.100 -0.006 0.000 0.776 87 P CB 0.414 32.096 31.700 -0.031 0.000 0.876 88 I N -0.685 119.889 120.570 0.007 0.000 2.761 88 I HA 0.239 4.411 4.170 0.005 0.000 0.261 88 I C 0.726 176.922 176.117 0.133 0.000 1.198 88 I CA 0.703 62.050 61.300 0.079 0.000 1.482 88 I CB -0.192 37.884 38.000 0.127 0.000 1.100 88 I HN 0.305 nan 8.210 nan 0.000 0.445 89 G N 0.274 109.138 108.800 0.106 0.000 2.660 89 G HA2 0.255 4.218 3.960 0.005 0.000 0.290 89 G HA3 0.255 4.218 3.960 0.005 0.000 0.290 89 G C -0.408 174.548 174.900 0.094 0.000 1.432 89 G CA -0.178 45.051 45.100 0.215 0.000 0.807 89 G HN 0.020 nan 8.290 nan 0.000 0.485 90 E N -0.204 120.098 120.200 0.169 0.000 2.153 90 E HA -0.118 4.235 4.350 0.005 0.000 0.194 90 E C 2.057 178.721 176.600 0.107 0.000 0.988 90 E CA 2.158 58.624 56.400 0.110 0.000 0.811 90 E CB -0.282 29.492 29.700 0.123 0.000 0.746 90 E HN 0.503 nan 8.360 nan 0.000 0.466 91 F N 0.302 120.283 119.950 0.052 0.000 2.408 91 F HA 0.020 4.548 4.527 0.002 0.000 0.300 91 F C 1.470 177.307 175.800 0.061 0.000 1.090 91 F CA 1.000 59.035 58.000 0.059 0.000 1.427 91 F CB -0.441 38.591 39.000 0.054 0.000 1.070 91 F HN -0.015 nan 8.300 nan 0.000 0.549 92 E N 0.669 120.392 120.200 -0.795 0.000 2.481 92 E HA -0.004 4.349 4.350 0.005 0.000 0.195 92 E C 0.657 177.126 176.600 -0.219 0.000 1.047 92 E CA 0.024 56.050 56.400 -0.623 0.000 0.867 92 E CB 0.103 29.420 29.700 -0.638 0.000 0.858 92 E HN 0.477 nan 8.360 nan 0.000 0.513 93 K N 0.898 121.229 120.400 -0.115 0.000 2.149 93 K HA 0.203 4.526 4.320 0.005 0.000 0.245 93 K C 0.100 176.682 176.600 -0.030 0.000 1.024 93 K CA -0.102 56.169 56.287 -0.026 0.000 0.899 93 K CB 1.198 33.699 32.500 0.003 0.000 1.038 93 K HN -0.119 nan 8.250 nan 0.000 0.496 94 V N -2.696 117.200 119.914 -0.031 0.000 3.078 94 V HA 0.497 4.620 4.120 0.005 0.000 0.311 94 V C -1.164 174.823 176.094 -0.180 0.000 1.138 94 V CA -1.131 61.088 62.300 -0.135 0.000 1.007 94 V CB 1.729 33.410 31.823 -0.237 0.000 1.045 94 V HN 0.921 nan 8.190 nan 0.000 0.432 95 c N 3.495 121.846 118.600 -0.416 0.000 2.319 95 c HA 0.809 5.382 4.570 0.005 0.000 0.323 95 c C 0.959 174.771 174.090 -0.464 0.000 1.277 95 c CA 0.415 56.470 56.329 -0.457 0.000 1.517 95 c CB 0.203 42.197 42.510 -0.860 0.000 2.206 95 c HN 1.412 nan 8.230 nan 0.000 0.486 96 S N 4.656 120.252 115.700 -0.174 0.000 2.626 96 S HA 0.126 4.599 4.470 0.005 0.000 0.257 96 S C 1.169 175.742 174.600 -0.044 0.000 1.288 96 S CA 0.134 58.266 58.200 -0.112 0.000 0.980 96 S CB 0.534 63.958 63.200 0.374 0.000 0.975 96 S HN 0.896 nan 8.310 nan 0.000 0.577 97 N N 0.377 119.102 118.700 0.040 0.000 2.457 97 N HA -0.098 4.645 4.740 0.005 0.000 0.180 97 N C -0.006 175.529 175.510 0.042 0.000 1.050 97 N CA 1.026 54.104 53.050 0.048 0.000 0.906 97 N CB -0.925 37.497 38.487 -0.108 0.000 0.968 97 N HN 0.810 nan 8.380 nan 0.000 0.445 98 D N -1.157 119.281 120.400 0.063 0.000 2.561 98 D HA 0.134 4.776 4.640 0.005 0.000 0.232 98 D C -0.206 176.125 176.300 0.051 0.000 1.198 98 D CA -0.725 53.307 54.000 0.054 0.000 0.826 98 D CB -0.664 40.169 40.800 0.057 0.000 0.992 98 D HN -0.005 nan 8.370 nan 0.000 0.490 99 N N 0.459 119.187 118.700 0.046 0.000 2.708 99 N HA -0.228 4.515 4.740 0.005 0.000 0.249 99 N C -1.114 174.409 175.510 0.021 0.000 1.097 99 N CA 0.698 53.770 53.050 0.036 0.000 0.710 99 N CB -0.621 37.899 38.487 0.055 0.000 1.032 99 N HN 0.425 nan 8.380 nan 0.000 0.551 100 K N 0.126 120.547 120.400 0.036 0.000 2.265 100 K HA 0.248 4.570 4.320 0.005 0.000 0.267 100 K C -0.051 176.564 176.600 0.025 0.000 0.994 100 K CA -0.456 55.828 56.287 -0.005 0.000 0.860 100 K CB 1.424 33.903 32.500 -0.034 0.000 1.099 100 K HN 0.165 nan 8.250 nan 0.000 0.448 101 T N 3.921 118.450 114.554 -0.043 0.000 2.782 101 T HA 0.258 4.611 4.350 0.005 0.000 0.298 101 T C -0.094 174.596 174.700 -0.017 0.000 0.944 101 T CA -0.540 61.556 62.100 -0.006 0.000 1.001 101 T CB -0.388 68.470 68.868 -0.018 0.000 0.932 101 T HN 0.201 nan 8.240 nan 0.000 0.524 102 F N 2.498 122.425 119.950 -0.038 0.000 2.435 102 F HA 0.281 4.811 4.527 0.005 0.000 0.316 102 F C 1.780 177.564 175.800 -0.026 0.000 1.220 102 F CA -0.495 57.503 58.000 -0.003 0.000 1.241 102 F CB 0.646 39.709 39.000 0.105 0.000 1.234 102 F HN 0.553 nan 8.300 nan 0.000 0.569 103 D N -0.417 120.073 120.400 0.150 0.000 2.355 103 D HA 0.036 4.678 4.640 0.005 0.000 0.218 103 D C 0.197 176.640 176.300 0.237 0.000 1.004 103 D CA 0.831 54.877 54.000 0.078 0.000 0.880 103 D CB 0.155 40.836 40.800 -0.198 0.000 0.911 103 D HN 0.398 nan 8.370 nan 0.000 0.528 104 S N -2.173 113.715 115.700 0.312 0.000 2.688 104 S HA 0.136 4.609 4.470 0.005 0.000 0.269 104 S C 0.461 175.121 174.600 0.099 0.000 1.060 104 S CA -0.624 57.671 58.200 0.158 0.000 0.844 104 S CB 1.102 64.383 63.200 0.135 0.000 1.095 104 S HN -0.185 nan 8.310 nan 0.000 0.466 105 S N 0.016 115.728 115.700 0.019 0.000 2.399 105 S HA -0.100 4.373 4.470 0.005 0.000 0.231 105 S C 2.064 176.739 174.600 0.124 0.000 1.022 105 S CA 1.273 59.490 58.200 0.027 0.000 0.983 105 S CB -0.861 62.430 63.200 0.151 0.000 0.803 105 S HN 0.786 nan 8.310 nan 0.000 0.480 106 c N 1.883 120.497 118.600 0.022 0.000 2.413 106 c HA -0.163 4.410 4.570 0.005 0.000 0.277 106 c C 2.399 176.450 174.090 -0.065 0.000 1.228 106 c CA 1.287 57.578 56.329 -0.064 0.000 1.731 106 c CB -1.425 40.956 42.510 -0.215 0.000 2.042 106 c HN 0.672 nan 8.230 nan 0.000 0.468 107 H N -1.410 117.700 119.070 0.068 0.000 2.290 107 H HA -0.126 4.433 4.556 0.005 0.000 0.298 107 H C 2.029 177.383 175.328 0.043 0.000 1.087 107 H CA 2.464 58.577 56.048 0.108 0.000 1.291 107 H CB -0.516 29.360 29.762 0.189 0.000 1.369 107 H HN 0.596 nan 8.280 nan 0.000 0.492 108 F N 0.709 120.549 119.950 -0.184 0.000 2.046 108 F HA -0.269 4.260 4.527 0.004 0.000 0.297 108 F C 1.774 177.189 175.800 -0.642 0.000 1.123 108 F CA 1.424 58.870 58.000 -0.923 0.000 1.199 108 F CB -0.602 37.694 39.000 -1.172 0.000 0.972 108 F HN 0.002 nan 8.300 nan 0.000 0.474 109 F N 0.715 120.501 119.950 -0.273 0.000 2.161 109 F HA -0.172 4.358 4.527 0.005 0.000 0.300 109 F C 2.594 178.220 175.800 -0.289 0.000 1.089 109 F CA 1.346 59.155 58.000 -0.319 0.000 1.282 109 F CB -1.539 37.287 39.000 -0.290 0.000 1.010 109 F HN 0.111 nan 8.300 nan 0.000 0.485 110 A N -0.794 122.007 122.820 -0.033 0.000 1.930 110 A HA -0.152 4.171 4.320 0.005 0.000 0.217 110 A C 2.268 179.809 177.584 -0.072 0.000 1.175 110 A CA 2.154 54.173 52.037 -0.030 0.000 0.627 110 A CB -1.244 17.756 19.000 0.001 0.000 0.815 110 A HN 0.338 nan 8.150 nan 0.000 0.443 111 T N -0.425 114.054 114.554 -0.124 0.000 2.674 111 T HA -0.147 4.206 4.350 0.005 0.000 0.265 111 T C 1.990 176.560 174.700 -0.217 0.000 1.039 111 T CA 1.759 63.797 62.100 -0.104 0.000 1.150 111 T CB -0.209 68.675 68.868 0.028 0.000 0.864 111 T HN 0.611 nan 8.240 nan 0.000 0.427 112 K N 0.178 120.298 120.400 -0.467 0.000 2.281 112 K HA -0.120 4.202 4.320 0.005 0.000 0.203 112 K C 2.501 178.989 176.600 -0.186 0.000 1.046 112 K CA 1.121 57.152 56.287 -0.427 0.000 0.938 112 K CB -0.459 31.629 32.500 -0.688 0.000 0.737 112 K HN 0.392 nan 8.250 nan 0.000 0.458 113 c N 0.838 119.365 118.600 -0.121 0.000 2.457 113 c HA -0.042 4.530 4.570 0.005 0.000 0.278 113 c C 2.841 176.912 174.090 -0.030 0.000 1.309 113 c CA 1.578 57.881 56.329 -0.043 0.000 1.735 113 c CB -1.064 41.436 42.510 -0.016 0.000 1.992 113 c HN 0.752 nan 8.230 nan 0.000 0.493 114 T N -0.704 113.827 114.554 -0.039 0.000 2.833 114 T HA -0.101 4.251 4.350 0.005 0.000 0.269 114 T C 1.339 176.026 174.700 -0.023 0.000 1.054 114 T CA 1.145 63.231 62.100 -0.023 0.000 1.135 114 T CB -0.441 68.415 68.868 -0.020 0.000 0.869 114 T HN 0.311 nan 8.240 nan 0.000 0.466 115 L N 1.399 122.598 121.223 -0.038 0.000 2.599 115 L HA 0.392 4.734 4.340 0.005 0.000 0.230 115 L C 1.034 177.907 176.870 0.004 0.000 1.141 115 L CA 0.083 54.905 54.840 -0.030 0.000 0.877 115 L CB -1.486 40.540 42.059 -0.055 0.000 1.009 115 L HN 0.492 nan 8.230 nan 0.000 0.447 116 E N -0.353 119.856 120.200 0.015 0.000 2.529 116 E HA 0.216 4.569 4.350 0.005 0.000 0.259 116 E C 1.335 177.987 176.600 0.086 0.000 0.966 116 E CA 0.866 57.302 56.400 0.060 0.000 0.937 116 E CB 0.139 29.863 29.700 0.039 0.000 0.923 116 E HN 0.399 nan 8.360 nan 0.000 0.468 117 G N 3.226 112.145 108.800 0.197 0.000 2.199 117 G HA2 -0.263 3.700 3.960 0.005 0.000 0.254 117 G HA3 -0.263 3.700 3.960 0.005 0.000 0.254 117 G C 0.458 175.324 174.900 -0.057 0.000 0.982 117 G CA 0.382 45.578 45.100 0.160 0.000 0.632 117 G HN 0.615 nan 8.290 nan 0.000 0.529 118 T N 0.037 114.537 114.554 -0.090 0.000 2.934 118 T HA 0.486 4.839 4.350 0.005 0.000 0.283 118 T C 1.568 176.057 174.700 -0.351 0.000 1.005 118 T CA 0.004 61.996 62.100 -0.179 0.000 1.041 118 T CB 1.543 70.365 68.868 -0.077 0.000 1.042 118 T HN 0.185 nan 8.240 nan 0.000 0.505 119 K N 1.236 121.464 120.400 -0.288 0.000 2.026 119 K HA -0.123 4.200 4.320 0.005 0.000 0.208 119 K C 2.232 178.779 176.600 -0.089 0.000 1.048 119 K CA 1.355 57.500 56.287 -0.235 0.000 0.929 119 K CB -0.059 32.363 32.500 -0.130 0.000 0.713 119 K HN 0.445 nan 8.250 nan 0.000 0.439 120 K N 0.367 120.729 120.400 -0.064 0.000 2.063 120 K HA -0.160 4.162 4.320 0.005 0.000 0.208 120 K C 2.109 178.695 176.600 -0.024 0.000 1.048 120 K CA 1.757 58.026 56.287 -0.031 0.000 0.928 120 K CB -0.293 32.188 32.500 -0.032 0.000 0.713 120 K HN 0.246 nan 8.250 nan 0.000 0.442 121 G N -0.273 108.518 108.800 -0.015 0.000 2.408 121 G HA2 -0.236 3.727 3.960 0.005 0.000 0.217 121 G HA3 -0.236 3.727 3.960 0.005 0.000 0.217 121 G C 0.980 175.910 174.900 0.049 0.000 1.150 121 G CA 0.919 46.017 45.100 -0.002 0.000 0.776 121 G HN 0.345 nan 8.290 nan 0.000 0.542 122 H N 0.791 119.817 119.070 -0.073 0.000 2.353 122 H HA 0.040 4.598 4.556 0.004 0.000 0.300 122 H C 2.383 177.673 175.328 -0.063 0.000 1.090 122 H CA 1.313 57.337 56.048 -0.041 0.000 1.327 122 H CB 0.038 29.808 29.762 0.013 0.000 1.383 122 H HN 0.368 nan 8.280 nan 0.000 0.508 123 K N 0.020 120.465 120.400 0.074 0.000 2.400 123 K HA 0.060 4.382 4.320 0.005 0.000 0.194 123 K C 0.124 176.701 176.600 -0.039 0.000 1.033 123 K CA -0.189 56.130 56.287 0.053 0.000 1.021 123 K CB 0.336 32.864 32.500 0.046 0.000 0.808 123 K HN 0.003 nan 8.250 nan 0.000 0.505 124 L N 2.495 123.619 121.223 -0.165 0.000 2.361 124 L HA 0.093 4.435 4.340 0.005 0.000 0.278 124 L C -0.796 175.882 176.870 -0.320 0.000 1.113 124 L CA 0.614 55.365 54.840 -0.149 0.000 0.849 124 L CB -0.110 41.850 42.059 -0.166 0.000 1.155 124 L HN 0.117 nan 8.230 nan 0.000 0.452 125 H N 4.165 123.343 119.070 0.179 0.000 2.996 125 H HA 0.315 4.873 4.556 0.004 0.000 0.368 125 H C -1.195 174.179 175.328 0.077 0.000 1.185 125 H CA -0.996 55.182 56.048 0.218 0.000 1.160 125 H CB 2.025 31.842 29.762 0.091 0.000 1.820 125 H HN 0.529 nan 8.280 nan 0.000 0.547 126 L N 1.969 123.129 121.223 -0.104 0.000 2.410 126 L HA 0.082 4.424 4.340 0.005 0.000 0.273 126 L C 0.828 177.606 176.870 -0.153 0.000 1.144 126 L CA 0.480 54.908 54.840 -0.688 0.000 0.863 126 L CB 0.327 41.901 42.059 -0.809 0.000 1.140 126 L HN 0.625 nan 8.230 nan 0.000 0.463 127 D N 2.810 123.092 120.400 -0.197 0.000 2.197 127 D HA 0.082 4.724 4.640 0.005 0.000 0.212 127 D C -0.897 175.427 176.300 0.040 0.000 0.963 127 D CA 1.583 55.590 54.000 0.012 0.000 0.864 127 D CB 0.268 41.086 40.800 0.030 0.000 1.009 127 D HN 0.584 nan 8.370 nan 0.000 0.479 128 Y N -2.448 117.792 120.300 -0.100 0.000 2.620 128 Y HA 0.417 4.969 4.550 0.004 0.000 0.331 128 Y C -1.216 174.639 175.900 -0.075 0.000 1.173 128 Y CA -1.570 56.488 58.100 -0.071 0.000 1.076 128 Y CB 0.020 38.462 38.460 -0.029 0.000 1.336 128 Y HN -0.325 nan 8.280 nan 0.000 0.459 129 I N 2.941 123.595 120.570 0.139 0.000 2.754 129 I HA 0.538 4.711 4.170 0.005 0.000 0.285 129 I C 0.958 177.187 176.117 0.187 0.000 1.166 129 I CA 1.574 62.920 61.300 0.077 0.000 1.417 129 I CB 0.419 38.472 38.000 0.089 0.000 1.382 129 I HN 1.104 nan 8.210 nan 0.000 0.588 130 G N 5.925 114.784 108.800 0.099 0.000 2.663 130 G HA2 -0.042 3.921 3.960 0.005 0.000 0.686 130 G HA3 -0.042 3.921 3.960 0.005 0.000 0.686 130 G C -2.964 172.002 174.900 0.111 0.000 1.246 130 G CA -1.133 44.058 45.100 0.150 0.000 0.795 130 G HN 0.540 nan 8.290 nan 0.000 0.627 131 P HA 0.367 nan 4.420 nan 0.000 0.272 131 P C 0.745 178.127 177.300 0.136 0.000 1.230 131 P CA -0.259 62.888 63.100 0.077 0.000 0.788 131 P CB 0.555 32.302 31.700 0.077 0.000 0.949 132 c N 2.509 121.151 118.600 0.069 0.000 2.665 132 c HA 0.235 4.808 4.570 0.005 0.000 0.416 132 c C 1.148 175.353 174.090 0.193 0.000 1.305 132 c CA 0.431 56.838 56.329 0.130 0.000 1.903 132 c CB -1.417 41.125 42.510 0.053 0.000 2.704 132 c HN 0.626 nan 8.230 nan 0.000 0.629 133 K N 1.462 122.016 120.400 0.256 0.000 2.548 133 K HA 0.444 4.767 4.320 0.005 0.000 0.282 133 K C -1.301 175.399 176.600 0.168 0.000 1.006 133 K CA -0.859 55.539 56.287 0.185 0.000 0.892 133 K CB 0.663 33.252 32.500 0.149 0.000 1.499 133 K HN 0.428 nan 8.250 nan 0.000 0.433 134 Y N 2.155 122.488 120.300 0.054 0.000 2.544 134 Y HA 0.241 4.794 4.550 0.004 0.000 0.330 134 Y C -0.656 175.249 175.900 0.009 0.000 1.136 134 Y CA -0.433 57.686 58.100 0.031 0.000 1.417 134 Y CB 0.500 38.967 38.460 0.011 0.000 1.229 134 Y HN 0.390 nan 8.280 nan 0.000 0.532 135 I N 9.661 129.737 120.570 -0.823 0.000 2.382 135 I HA 0.265 4.438 4.170 0.005 0.000 0.286 135 I C -2.196 173.291 176.117 -1.050 0.000 1.002 135 I CA -2.578 58.326 61.300 -0.660 0.000 1.135 135 I CB 1.275 39.103 38.000 -0.285 0.000 1.288 135 I HN 0.547 nan 8.210 nan 0.000 0.448 136 P HA 0.263 nan 4.420 nan 0.000 0.272 136 P C -2.650 174.410 177.300 -0.400 0.000 1.230 136 P CA -1.103 61.673 63.100 -0.540 0.000 0.788 136 P CB -0.157 31.343 31.700 -0.333 0.000 0.949 137 P HA 0.053 nan 4.420 nan 0.000 0.277 137 P C -0.369 176.877 177.300 -0.091 0.000 1.240 137 P CA -0.314 62.723 63.100 -0.105 0.000 0.798 137 P CB 0.654 32.340 31.700 -0.024 0.000 0.979 138 c N 5.482 124.128 118.600 0.077 0.000 2.416 138 c HA 0.220 4.793 4.570 0.005 0.000 0.355 138 c C 0.562 174.701 174.090 0.082 0.000 1.211 138 c CA -0.737 55.712 56.329 0.201 0.000 1.699 138 c CB -2.220 40.373 42.510 0.139 0.000 2.310 138 c HN 0.345 nan 8.230 nan 0.000 0.539 139 L N 6.025 127.297 121.223 0.081 0.000 2.467 139 L HA 0.155 4.498 4.340 0.005 0.000 0.270 139 L C 1.467 178.357 176.870 0.034 0.000 1.205 139 L CA 0.762 55.628 54.840 0.042 0.000 0.828 139 L CB 0.104 42.185 42.059 0.038 0.000 1.101 139 L HN 0.703 nan 8.230 nan 0.000 0.479 140 D N 0.058 120.469 120.400 0.018 0.000 2.182 140 D HA -0.177 4.466 4.640 0.005 0.000 0.201 140 D C 2.033 178.339 176.300 0.010 0.000 0.986 140 D CA 1.657 55.663 54.000 0.010 0.000 0.847 140 D CB 0.285 41.089 40.800 0.005 0.000 0.942 140 D HN 0.737 nan 8.370 nan 0.000 0.467 141 S N 0.448 116.157 115.700 0.015 0.000 2.368 141 S HA -0.170 4.303 4.470 0.005 0.000 0.224 141 S C 1.792 176.400 174.600 0.014 0.000 1.029 141 S CA 0.686 58.894 58.200 0.012 0.000 0.988 141 S CB -0.404 62.805 63.200 0.015 0.000 0.838 141 S HN 0.278 nan 8.310 nan 0.000 0.462 142 E N 1.476 121.695 120.200 0.031 0.000 2.038 142 E HA -0.159 4.194 4.350 0.005 0.000 0.195 142 E C 2.097 178.703 176.600 0.010 0.000 1.000 142 E CA 1.333 57.755 56.400 0.037 0.000 0.803 142 E CB -0.543 29.219 29.700 0.103 0.000 0.750 142 E HN 0.459 nan 8.360 nan 0.000 0.448 143 L N 1.674 122.894 121.223 -0.005 0.000 2.261 143 L HA -0.135 4.208 4.340 0.005 0.000 0.216 143 L C 2.027 178.889 176.870 -0.014 0.000 1.114 143 L CA 1.902 56.723 54.840 -0.032 0.000 0.777 143 L CB -0.619 41.423 42.059 -0.028 0.000 0.910 143 L HN 0.080 nan 8.230 nan 0.000 0.440 144 T N -2.336 112.212 114.554 -0.010 0.000 2.978 144 T HA -0.037 4.316 4.350 0.005 0.000 0.262 144 T C 1.618 176.294 174.700 -0.040 0.000 1.063 144 T CA 1.150 63.239 62.100 -0.017 0.000 1.140 144 T CB -0.161 68.702 68.868 -0.010 0.000 0.886 144 T HN 0.458 nan 8.240 nan 0.000 0.470 145 E N 0.355 120.532 120.200 -0.039 0.000 2.170 145 E HA 0.099 4.451 4.350 0.005 0.000 0.191 145 E C 1.622 178.145 176.600 -0.129 0.000 0.981 145 E CA 0.093 56.452 56.400 -0.068 0.000 0.830 145 E CB -0.264 29.406 29.700 -0.050 0.000 0.775 145 E HN 0.383 nan 8.360 nan 0.000 0.470 146 F N 2.449 122.218 119.950 -0.301 0.000 2.063 146 F HA -0.258 4.271 4.527 0.004 0.000 0.297 146 F C -0.971 174.497 175.800 -0.554 0.000 1.099 146 F CA 2.212 59.938 58.000 -0.457 0.000 1.220 146 F CB -0.997 37.642 39.000 -0.602 0.000 0.972 146 F HN 0.052 nan 8.300 nan 0.000 0.487 147 P HA -0.151 nan 4.420 nan 0.000 0.217 147 P C 1.935 179.083 177.300 -0.253 0.000 1.150 147 P CA 1.713 64.515 63.100 -0.497 0.000 0.832 147 P CB -0.117 31.343 31.700 -0.399 0.000 0.787 148 L N -0.918 120.167 121.223 -0.231 0.000 2.005 148 L HA -0.125 4.218 4.340 0.005 0.000 0.207 148 L C 2.670 179.416 176.870 -0.207 0.000 1.072 148 L CA 1.612 56.339 54.840 -0.189 0.000 0.744 148 L CB -0.762 41.226 42.059 -0.118 0.000 0.895 148 L HN -0.128 nan 8.230 nan 0.000 0.433 149 R N -0.664 119.701 120.500 -0.226 0.000 2.092 149 R HA -0.161 4.182 4.340 0.005 0.000 0.231 149 R C 2.208 178.378 176.300 -0.216 0.000 1.119 149 R CA 1.360 57.343 56.100 -0.195 0.000 0.970 149 R CB -0.389 29.779 30.300 -0.220 0.000 0.864 149 R HN 0.242 nan 8.270 nan 0.000 0.440 150 M N 1.764 121.122 119.600 -0.403 0.000 2.059 150 M HA -0.188 4.294 4.480 0.005 0.000 0.259 150 M C 2.208 178.434 176.300 -0.124 0.000 1.072 150 M CA 1.778 56.865 55.300 -0.355 0.000 1.117 150 M CB -0.311 31.949 32.600 -0.566 0.000 1.320 150 M HN 0.014 nan 8.290 nan 0.000 0.408 151 R N -0.962 119.402 120.500 -0.226 0.000 2.152 151 R HA -0.130 4.213 4.340 0.005 0.000 0.232 151 R C 1.537 177.754 176.300 -0.139 0.000 1.117 151 R CA 1.776 57.698 56.100 -0.297 0.000 0.981 151 R CB -1.149 28.846 30.300 -0.510 0.000 0.870 151 R HN 0.441 nan 8.270 nan 0.000 0.451 152 D N 0.174 120.533 120.400 -0.067 0.000 2.137 152 D HA -0.134 4.508 4.640 0.005 0.000 0.202 152 D C 1.502 177.881 176.300 0.131 0.000 0.970 152 D CA 0.914 54.998 54.000 0.140 0.000 0.837 152 D CB -0.195 40.673 40.800 0.113 0.000 0.981 152 D HN 0.314 nan 8.370 nan 0.000 0.475 153 W N 2.180 123.446 121.300 -0.058 0.000 2.335 153 W HA -0.148 4.514 4.660 0.004 0.000 0.311 153 W C 2.137 178.656 176.519 0.001 0.000 1.213 153 W CA 1.156 58.478 57.345 -0.038 0.000 1.274 153 W CB -0.508 28.906 29.460 -0.078 0.000 1.148 153 W HN -0.110 nan 8.180 nan 0.000 0.498 154 L N 0.627 121.929 121.223 0.132 0.000 2.046 154 L HA -0.259 4.084 4.340 0.005 0.000 0.208 154 L C 2.664 179.478 176.870 -0.093 0.000 1.077 154 L CA 1.991 56.858 54.840 0.045 0.000 0.747 154 L CB -1.086 41.063 42.059 0.149 0.000 0.896 154 L HN 0.002 nan 8.230 nan 0.000 0.432 155 K N 0.349 120.731 120.400 -0.030 0.000 2.002 155 K HA -0.202 4.121 4.320 0.005 0.000 0.209 155 K C 1.922 178.417 176.600 -0.175 0.000 1.048 155 K CA 1.794 58.037 56.287 -0.074 0.000 0.930 155 K CB -0.019 32.506 32.500 0.042 0.000 0.714 155 K HN 0.264 nan 8.250 nan 0.000 0.438 156 N N 0.735 119.337 118.700 -0.163 0.000 2.120 156 N HA -0.145 4.598 4.740 0.005 0.000 0.188 156 N C 1.862 177.201 175.510 -0.286 0.000 1.024 156 N CA 1.181 54.114 53.050 -0.195 0.000 0.852 156 N CB -0.537 37.854 38.487 -0.160 0.000 1.003 156 N HN 0.016 nan 8.380 nan 0.000 0.424 157 V N 1.181 120.829 119.914 -0.443 0.000 2.392 157 V HA -0.179 3.944 4.120 0.005 0.000 0.249 157 V C 2.288 178.166 176.094 -0.361 0.000 1.059 157 V CA 1.096 63.114 62.300 -0.469 0.000 1.051 157 V CB -0.440 30.990 31.823 -0.655 0.000 0.658 157 V HN 0.192 nan 8.190 nan 0.000 0.455 158 L N 0.477 121.427 121.223 -0.454 0.000 2.109 158 L HA -0.080 4.263 4.340 0.005 0.000 0.207 158 L C 2.453 179.184 176.870 -0.232 0.000 1.086 158 L CA 2.117 56.645 54.840 -0.520 0.000 0.760 158 L CB -0.365 41.288 42.059 -0.676 0.000 0.910 158 L HN 0.351 nan 8.230 nan 0.000 0.437 159 V N -3.473 116.307 119.914 -0.224 0.000 2.358 159 V HA -0.168 3.955 4.120 0.005 0.000 0.246 159 V C 2.281 178.402 176.094 0.044 0.000 1.047 159 V CA 1.994 64.211 62.300 -0.138 0.000 1.035 159 V CB -1.879 29.852 31.823 -0.153 0.000 0.658 159 V HN 0.628 nan 8.190 nan 0.000 0.452 160 T N -2.870 111.662 114.554 -0.038 0.000 3.067 160 T HA 0.170 4.522 4.350 0.005 0.000 0.261 160 T C 1.876 176.546 174.700 -0.050 0.000 1.110 160 T CA 1.001 63.086 62.100 -0.026 0.000 1.113 160 T CB -0.102 68.734 68.868 -0.055 0.000 0.917 160 T HN 0.426 nan 8.240 nan 0.000 0.499 161 L N -0.981 120.192 121.223 -0.083 0.000 2.102 161 L HA 0.238 4.581 4.340 0.005 0.000 0.202 161 L C 0.223 176.925 176.870 -0.280 0.000 1.076 161 L CA 0.770 55.498 54.840 -0.186 0.000 0.761 161 L CB 0.066 41.995 42.059 -0.218 0.000 0.921 161 L HN 0.279 nan 8.230 nan 0.000 0.444 162 Y N 0.034 120.299 120.300 -0.057 0.000 2.717 162 Y HA 0.166 4.719 4.550 0.005 0.000 0.329 162 Y C 0.936 176.909 175.900 0.122 0.000 1.017 162 Y CA -0.438 57.670 58.100 0.013 0.000 1.275 162 Y CB 0.511 38.962 38.460 -0.015 0.000 1.109 162 Y HN 0.093 nan 8.280 nan 0.000 0.511 163 E N 1.578 121.841 120.200 0.106 0.000 2.290 163 E HA 0.206 4.558 4.350 0.005 0.000 0.199 163 E C 0.218 176.744 176.600 -0.122 0.000 0.912 163 E CA 0.245 56.630 56.400 -0.024 0.000 0.924 163 E CB 0.669 30.342 29.700 -0.044 0.000 0.901 163 E HN 0.475 nan 8.360 nan 0.000 0.487 164 R N 0.401 120.875 120.500 -0.043 0.000 2.912 164 R HA 0.248 4.591 4.340 0.005 0.000 0.262 164 R C 0.099 176.400 176.300 0.002 0.000 1.057 164 R CA -0.616 55.456 56.100 -0.046 0.000 0.981 164 R CB 0.966 31.239 30.300 -0.045 0.000 1.201 164 R HN -0.093 nan 8.270 nan 0.000 0.484 165 D N 1.056 121.453 120.400 -0.004 0.000 2.265 165 D HA -0.155 4.488 4.640 0.005 0.000 0.208 165 D C 0.712 177.028 176.300 0.026 0.000 0.977 165 D CA 1.491 55.501 54.000 0.016 0.000 0.871 165 D CB 0.315 41.115 40.800 0.001 0.000 0.925 165 D HN 0.471 nan 8.370 nan 0.000 0.485 166 E N 0.797 121.003 120.200 0.010 0.000 2.150 166 E HA -0.104 4.248 4.350 0.005 0.000 0.193 166 E C 1.624 178.231 176.600 0.012 0.000 0.985 166 E CA 0.680 57.084 56.400 0.008 0.000 0.814 166 E CB 0.047 29.744 29.700 -0.006 0.000 0.752 166 E HN 0.246 nan 8.360 nan 0.000 0.466 167 D N 0.330 120.735 120.400 0.009 0.000 2.149 167 D HA -0.058 4.585 4.640 0.005 0.000 0.201 167 D C 0.588 176.949 176.300 0.101 0.000 0.972 167 D CA 0.654 54.640 54.000 -0.023 0.000 0.835 167 D CB -0.289 40.476 40.800 -0.058 0.000 0.966 167 D HN 0.232 nan 8.370 nan 0.000 0.476 168 N N 1.832 120.643 118.700 0.184 0.000 2.482 168 N HA -0.009 4.733 4.740 0.005 0.000 0.220 168 N C 1.039 176.647 175.510 0.164 0.000 1.255 168 N CA -0.166 53.036 53.050 0.254 0.000 0.850 168 N CB 0.180 38.758 38.487 0.153 0.000 1.127 168 N HN 0.168 nan 8.380 nan 0.000 0.475 169 N N 0.929 119.711 118.700 0.137 0.000 2.106 169 N HA -0.042 4.700 4.740 0.005 0.000 0.188 169 N C 1.361 176.934 175.510 0.105 0.000 1.029 169 N CA 0.944 54.050 53.050 0.094 0.000 0.848 169 N CB 0.146 38.671 38.487 0.063 0.000 1.007 169 N HN 0.339 nan 8.380 nan 0.000 0.423 170 L N 1.009 122.321 121.223 0.148 0.000 2.591 170 L HA 0.223 4.566 4.340 0.005 0.000 0.228 170 L C 0.351 177.310 176.870 0.150 0.000 1.133 170 L CA -0.055 54.867 54.840 0.136 0.000 0.880 170 L CB -0.080 42.065 42.059 0.142 0.000 1.033 170 L HN -0.007 nan 8.230 nan 0.000 0.450 171 L N 0.483 121.804 121.223 0.162 0.000 2.350 171 L HA 0.233 4.575 4.340 0.005 0.000 0.275 171 L C 1.091 177.994 176.870 0.056 0.000 1.099 171 L CA -0.370 54.542 54.840 0.121 0.000 0.808 171 L CB 1.332 43.444 42.059 0.088 0.000 1.149 171 L HN 0.158 nan 8.230 nan 0.000 0.442 172 T N -1.867 112.707 114.554 0.035 0.000 2.698 172 T HA 0.075 4.428 4.350 0.005 0.000 0.295 172 T C 0.993 175.672 174.700 -0.035 0.000 1.007 172 T CA -0.637 61.465 62.100 0.004 0.000 0.980 172 T CB 0.967 69.836 68.868 0.002 0.000 1.036 172 T HN 0.518 nan 8.240 nan 0.000 0.526 173 E N 0.162 120.338 120.200 -0.040 0.000 2.072 173 E HA -0.095 4.258 4.350 0.005 0.000 0.191 173 E C 2.076 178.615 176.600 -0.101 0.000 0.985 173 E CA 1.089 57.454 56.400 -0.059 0.000 0.801 173 E CB -0.372 29.302 29.700 -0.043 0.000 0.750 173 E HN 0.787 nan 8.360 nan 0.000 0.452 174 K N 0.897 121.235 120.400 -0.104 0.000 2.063 174 K HA -0.215 4.108 4.320 0.005 0.000 0.208 174 K C 2.107 178.548 176.600 -0.264 0.000 1.048 174 K CA 1.558 57.758 56.287 -0.145 0.000 0.928 174 K CB 0.075 32.510 32.500 -0.109 0.000 0.713 174 K HN 0.075 nan 8.250 nan 0.000 0.442 175 Q N 0.161 119.785 119.800 -0.293 0.000 2.049 175 Q HA -0.092 4.250 4.340 0.005 0.000 0.198 175 Q C 2.020 177.697 176.000 -0.538 0.000 0.971 175 Q CA 1.384 56.835 55.803 -0.586 0.000 0.833 175 Q CB 0.055 28.620 28.738 -0.287 0.000 0.896 175 Q HN 0.227 nan 8.270 nan 0.000 0.434 176 K N 0.420 120.662 120.400 -0.263 0.000 2.074 176 K HA -0.203 4.119 4.320 0.005 0.000 0.209 176 K C 2.022 178.510 176.600 -0.188 0.000 1.048 176 K CA 1.132 57.317 56.287 -0.170 0.000 0.926 176 K CB -0.258 32.193 32.500 -0.081 0.000 0.713 176 K HN 0.095 nan 8.250 nan 0.000 0.444 177 L N 1.547 122.649 121.223 -0.201 0.000 2.046 177 L HA -0.142 4.201 4.340 0.005 0.000 0.208 177 L C 2.046 178.782 176.870 -0.222 0.000 1.077 177 L CA 1.641 56.378 54.840 -0.171 0.000 0.747 177 L CB -0.411 41.561 42.059 -0.145 0.000 0.896 177 L HN 0.045 nan 8.230 nan 0.000 0.432 178 R N -0.229 120.045 120.500 -0.377 0.000 2.073 178 R HA -0.100 4.243 4.340 0.005 0.000 0.234 178 R C 2.362 178.477 176.300 -0.308 0.000 1.134 178 R CA 1.729 57.579 56.100 -0.417 0.000 0.952 178 R CB -1.860 27.961 30.300 -0.798 0.000 0.850 178 R HN 0.538 nan 8.270 nan 0.000 0.433 179 V N 0.544 120.258 119.914 -0.333 0.000 2.515 179 V HA -0.144 3.979 4.120 0.005 0.000 0.250 179 V C 2.352 178.410 176.094 -0.061 0.000 1.058 179 V CA 1.899 64.088 62.300 -0.186 0.000 1.064 179 V CB -0.415 31.324 31.823 -0.138 0.000 0.675 179 V HN 0.223 nan 8.190 nan 0.000 0.461 180 K N 0.058 120.445 120.400 -0.022 0.000 2.020 180 K HA -0.242 4.080 4.320 0.005 0.000 0.212 180 K C 2.352 178.962 176.600 0.017 0.000 1.050 180 K CA 2.005 58.318 56.287 0.044 0.000 0.929 180 K CB -0.224 32.264 32.500 -0.020 0.000 0.714 180 K HN 0.394 nan 8.250 nan 0.000 0.443 181 K N 0.867 121.234 120.400 -0.054 0.000 2.032 181 K HA -0.132 4.191 4.320 0.005 0.000 0.209 181 K C 2.184 178.739 176.600 -0.075 0.000 1.048 181 K CA 1.070 57.320 56.287 -0.062 0.000 0.927 181 K CB -0.473 31.976 32.500 -0.085 0.000 0.712 181 K HN 0.279 nan 8.250 nan 0.000 0.441 182 I N 1.203 121.695 120.570 -0.131 0.000 2.151 182 I HA -0.291 3.882 4.170 0.005 0.000 0.243 182 I C 2.375 178.382 176.117 -0.183 0.000 1.080 182 I CA 1.603 62.785 61.300 -0.195 0.000 1.339 182 I CB -1.377 36.444 38.000 -0.297 0.000 1.039 182 I HN 0.255 nan 8.210 nan 0.000 0.409 183 H N 0.882 119.913 119.070 -0.064 0.000 2.389 183 H HA -0.092 4.466 4.556 0.004 0.000 0.299 183 H C 2.188 177.487 175.328 -0.049 0.000 1.081 183 H CA 1.244 57.259 56.048 -0.054 0.000 1.345 183 H CB -0.019 29.715 29.762 -0.047 0.000 1.393 183 H HN 0.480 nan 8.280 nan 0.000 0.520 184 E N 0.422 120.662 120.200 0.067 0.000 2.077 184 E HA -0.179 4.174 4.350 0.005 0.000 0.193 184 E C 2.112 178.711 176.600 -0.002 0.000 0.989 184 E CA 1.059 57.471 56.400 0.020 0.000 0.800 184 E CB -0.040 29.659 29.700 -0.001 0.000 0.746 184 E HN 0.388 nan 8.360 nan 0.000 0.452 185 N N 0.606 119.291 118.700 -0.026 0.000 2.106 185 N HA -0.202 4.541 4.740 0.005 0.000 0.188 185 N C 1.798 177.286 175.510 -0.036 0.000 1.029 185 N CA 1.233 54.258 53.050 -0.042 0.000 0.848 185 N CB 0.094 38.536 38.487 -0.076 0.000 1.007 185 N HN -0.052 nan 8.380 nan 0.000 0.423 186 E N 0.758 120.937 120.200 -0.036 0.000 2.058 186 E HA -0.149 4.204 4.350 0.005 0.000 0.194 186 E C 1.629 178.227 176.600 -0.002 0.000 0.997 186 E CA 1.381 57.767 56.400 -0.023 0.000 0.801 186 E CB -0.003 29.689 29.700 -0.013 0.000 0.746 186 E HN 0.347 nan 8.360 nan 0.000 0.450 187 K N -0.376 120.031 120.400 0.012 0.000 2.103 187 K HA -0.182 4.141 4.320 0.005 0.000 0.207 187 K C 2.347 178.945 176.600 -0.004 0.000 1.048 187 K CA 1.383 57.674 56.287 0.007 0.000 0.930 187 K CB -0.150 32.355 32.500 0.008 0.000 0.716 187 K HN -0.011 nan 8.250 nan 0.000 0.444 188 R N 1.211 121.706 120.500 -0.007 0.000 2.092 188 R HA -0.021 4.322 4.340 0.005 0.000 0.231 188 R C 2.068 178.362 176.300 -0.010 0.000 1.119 188 R CA 0.847 56.941 56.100 -0.010 0.000 0.970 188 R CB -0.108 30.184 30.300 -0.012 0.000 0.864 188 R HN 0.106 nan 8.270 nan 0.000 0.440 189 L N 0.484 121.700 121.223 -0.012 0.000 2.353 189 L HA -0.110 4.233 4.340 0.005 0.000 0.220 189 L C 1.236 178.102 176.870 -0.006 0.000 1.133 189 L CA 1.201 56.036 54.840 -0.009 0.000 0.798 189 L CB -0.288 41.763 42.059 -0.013 0.000 0.922 189 L HN 0.282 nan 8.230 nan 0.000 0.445 190 E N -0.238 119.958 120.200 -0.007 0.000 2.476 190 E HA 0.135 4.487 4.350 0.005 0.000 0.191 190 E C 1.228 177.822 176.600 -0.011 0.000 1.064 190 E CA 0.448 56.844 56.400 -0.007 0.000 0.866 190 E CB 0.379 30.076 29.700 -0.005 0.000 0.952 190 E HN 0.450 nan 8.360 nan 0.000 0.492 191 A N 0.518 123.329 122.820 -0.014 0.000 2.709 191 A HA 0.251 4.573 4.320 0.005 0.000 0.212 191 A C 0.804 178.372 177.584 -0.027 0.000 1.280 191 A CA -0.044 51.981 52.037 -0.020 0.000 1.034 191 A CB 0.417 19.406 19.000 -0.017 0.000 1.255 191 A HN 0.165 nan 8.150 nan 0.000 0.547 192 G N 0.258 109.044 108.800 -0.024 0.000 2.339 192 G HA2 0.409 4.372 3.960 0.005 0.000 0.287 192 G HA3 0.409 4.372 3.960 0.005 0.000 0.287 192 G C 0.091 174.956 174.900 -0.057 0.000 1.163 192 G CA 0.163 45.246 45.100 -0.028 0.000 0.872 192 G HN 0.058 nan 8.290 nan 0.000 0.464 193 D N 0.511 120.847 120.400 -0.106 0.000 2.192 193 D HA -0.145 4.498 4.640 0.005 0.000 0.189 193 D C 0.571 176.651 176.300 -0.368 0.000 1.007 193 D CA 1.571 55.419 54.000 -0.253 0.000 0.859 193 D CB 0.088 40.703 40.800 -0.309 0.000 0.936 193 D HN 0.428 nan 8.370 nan 0.000 0.447 194 H N -0.546 118.524 119.070 0.001 0.000 2.800 194 H HA 0.356 4.915 4.556 0.004 0.000 0.322 194 H C -1.963 173.367 175.328 0.002 0.000 0.979 194 H CA -1.754 54.296 56.048 0.003 0.000 1.277 194 H CB 1.118 30.882 29.762 0.003 0.000 1.484 194 H HN -0.006 nan 8.280 nan 0.000 0.512 205 K N 1.183 121.603 120.400 0.034 0.000 2.276 205 K HA 0.446 4.768 4.320 0.005 0.000 0.285 205 K C -0.506 176.121 176.600 0.045 0.000 1.062 205 K CA -0.397 55.919 56.287 0.048 0.000 0.918 205 K CB 0.602 33.141 32.500 0.064 0.000 1.055 205 K HN 0.285 nan 8.250 nan 0.000 0.477 206 N N 3.171 121.877 118.700 0.010 0.000 2.682 206 N HA 0.030 4.773 4.740 0.005 0.000 0.252 206 N C -0.405 175.049 175.510 -0.093 0.000 1.081 206 N CA -0.283 52.753 53.050 -0.023 0.000 0.844 206 N CB 0.554 38.995 38.487 -0.077 0.000 1.167 206 N HN 0.749 nan 8.380 nan 0.000 0.523 207 Y N 4.330 124.613 120.300 -0.029 0.000 2.293 207 Y HA -0.056 4.497 4.550 0.005 0.000 0.291 207 Y C 1.472 177.394 175.900 0.036 0.000 1.137 207 Y CA 1.552 59.717 58.100 0.108 0.000 1.202 207 Y CB -0.034 38.527 38.460 0.168 0.000 0.990 207 Y HN 0.428 nan 8.280 nan 0.000 0.537 208 N N 0.361 119.010 118.700 -0.086 0.000 2.149 208 N HA -0.188 4.554 4.740 0.005 0.000 0.188 208 N C 1.332 176.692 175.510 -0.251 0.000 1.019 208 N CA 1.760 54.703 53.050 -0.180 0.000 0.857 208 N CB -0.359 38.129 38.487 0.002 0.000 0.997 208 N HN 0.405 nan 8.380 nan 0.000 0.426 209 M N -0.022 119.391 119.600 -0.312 0.000 2.700 209 M HA -0.034 4.449 4.480 0.005 0.000 0.249 209 M C 0.579 176.665 176.300 -0.356 0.000 1.082 209 M CA 0.572 55.671 55.300 -0.335 0.000 1.077 209 M CB -0.532 31.840 32.600 -0.380 0.000 1.477 209 M HN 0.131 nan 8.290 nan 0.000 0.529 210 Y N -1.683 118.517 120.300 -0.166 0.000 2.524 210 Y HA 0.232 4.784 4.550 0.005 0.000 0.270 210 Y C 1.868 177.711 175.900 -0.095 0.000 1.094 210 Y CA -0.268 57.747 58.100 -0.143 0.000 1.276 210 Y CB -0.498 37.862 38.460 -0.167 0.000 1.130 210 Y HN 0.083 nan 8.280 nan 0.000 0.536 211 I N -0.788 119.779 120.570 -0.005 0.000 2.087 211 I HA -0.403 3.769 4.170 0.005 0.000 0.240 211 I C 2.258 178.570 176.117 0.325 0.000 1.054 211 I CA 2.095 63.474 61.300 0.130 0.000 1.311 211 I CB -0.584 37.429 38.000 0.022 0.000 1.024 211 I HN 0.136 nan 8.210 nan 0.000 0.402 212 F N 2.154 122.136 119.950 0.052 0.000 2.113 212 F HA -0.047 4.483 4.527 0.005 0.000 0.297 212 F C -0.552 175.352 175.800 0.173 0.000 1.103 212 F CA 1.150 59.190 58.000 0.067 0.000 1.248 212 F CB -1.778 37.182 39.000 -0.067 0.000 0.999 212 F HN -0.050 nan 8.300 nan 0.000 0.475 213 P HA -0.195 nan 4.420 nan 0.000 0.216 213 P C 2.153 179.515 177.300 0.103 0.000 1.153 213 P CA 2.053 65.100 63.100 -0.088 0.000 0.858 213 P CB -0.064 31.639 31.700 0.004 0.000 0.789 214 V N -0.957 119.033 119.914 0.127 0.000 2.343 214 V HA -0.265 3.857 4.120 0.005 0.000 0.247 214 V C 2.364 178.664 176.094 0.343 0.000 1.051 214 V CA 1.805 64.225 62.300 0.199 0.000 1.036 214 V CB -1.276 30.605 31.823 0.098 0.000 0.654 214 V HN 0.286 nan 8.190 nan 0.000 0.451 215 H N -2.343 116.818 119.070 0.152 0.000 2.357 215 H HA -0.213 4.346 4.556 0.005 0.000 0.301 215 H C 2.076 177.395 175.328 -0.015 0.000 1.082 215 H CA 2.107 58.212 56.048 0.094 0.000 1.342 215 H CB -0.135 29.698 29.762 0.118 0.000 1.389 215 H HN 0.619 nan 8.280 nan 0.000 0.511 216 W N 2.576 123.681 121.300 -0.325 0.000 2.298 216 W HA -0.319 4.344 4.660 0.004 0.000 0.328 216 W C 2.751 179.157 176.519 -0.189 0.000 1.259 216 W CA 2.298 59.378 57.345 -0.442 0.000 1.251 216 W CB -0.576 28.380 29.460 -0.841 0.000 1.161 216 W HN 0.092 nan 8.180 nan 0.000 0.466 217 Q N -0.119 119.573 119.800 -0.180 0.000 2.133 217 Q HA -0.294 4.049 4.340 0.005 0.000 0.208 217 Q C 2.206 177.885 176.000 -0.535 0.000 0.991 217 Q CA 2.502 58.076 55.803 -0.382 0.000 0.867 217 Q CB -1.346 27.512 28.738 0.200 0.000 0.911 217 Q HN 0.492 nan 8.270 nan 0.000 0.417 218 F N -0.437 119.065 119.950 -0.747 0.000 2.069 218 F HA -0.085 4.445 4.527 0.005 0.000 0.298 218 F C 1.971 177.382 175.800 -0.648 0.000 1.113 218 F CA 2.131 59.482 58.000 -1.082 0.000 1.214 218 F CB -0.765 37.568 39.000 -1.111 0.000 0.978 218 F HN 0.199 nan 8.300 nan 0.000 0.474 219 G N -0.446 108.197 108.800 -0.263 0.000 2.442 219 G HA2 -0.242 3.721 3.960 0.005 0.000 0.219 219 G HA3 -0.242 3.721 3.960 0.005 0.000 0.219 219 G C 1.492 176.150 174.900 -0.404 0.000 1.141 219 G CA 0.696 45.647 45.100 -0.250 0.000 0.763 219 G HN 0.348 nan 8.290 nan 0.000 0.554 220 Q N 0.023 119.491 119.800 -0.554 0.000 2.050 220 Q HA 0.006 4.348 4.340 0.005 0.000 0.202 220 Q C 2.792 178.518 176.000 -0.456 0.000 0.980 220 Q CA 0.897 56.378 55.803 -0.536 0.000 0.840 220 Q CB -0.387 27.878 28.738 -0.788 0.000 0.898 220 Q HN 0.510 nan 8.270 nan 0.000 0.424 221 L N 0.538 121.439 121.223 -0.536 0.000 2.072 221 L HA -0.090 4.252 4.340 0.005 0.000 0.205 221 L C 1.019 177.560 176.870 -0.547 0.000 1.079 221 L CA 0.391 54.934 54.840 -0.494 0.000 0.752 221 L CB -0.339 41.401 42.059 -0.533 0.000 0.906 221 L HN 0.100 nan 8.230 nan 0.000 0.436 222 D N 0.216 120.209 120.400 -0.678 0.000 2.540 222 D HA -0.044 4.599 4.640 0.005 0.000 0.237 222 D C 0.911 176.956 176.300 -0.425 0.000 1.181 222 D CA 0.346 54.001 54.000 -0.575 0.000 1.119 222 D CB 0.462 40.869 40.800 -0.655 0.000 1.119 222 D HN 0.156 nan 8.370 nan 0.000 0.498 223 Q N 0.958 120.447 119.800 -0.519 0.000 2.586 223 Q HA 0.049 4.392 4.340 0.005 0.000 0.243 223 Q C 0.087 175.769 176.000 -0.531 0.000 0.846 223 Q CA 0.465 55.917 55.803 -0.584 0.000 0.959 223 Q CB 0.295 28.547 28.738 -0.811 0.000 1.227 223 Q HN 0.645 nan 8.270 nan 0.000 0.611 224 H N 1.895 120.888 119.070 -0.129 0.000 2.572 224 H HA 0.469 5.028 4.556 0.005 0.000 0.248 224 H C -2.219 173.104 175.328 -0.007 0.000 1.397 224 H CA -1.723 54.253 56.048 -0.120 0.000 1.319 224 H CB 0.664 30.331 29.762 -0.158 0.000 1.452 224 H HN 0.117 nan 8.280 nan 0.000 0.535 225 P HA 0.348 nan 4.420 nan 0.000 0.287 225 P C 0.305 177.567 177.300 -0.063 0.000 1.290 225 P CA -0.933 62.153 63.100 -0.024 0.000 0.889 225 P CB 2.184 33.887 31.700 0.005 0.000 1.190 226 I N 2.211 122.726 120.570 -0.092 0.000 2.460 226 I HA -0.003 4.170 4.170 0.005 0.000 0.297 226 I C 0.745 176.842 176.117 -0.033 0.000 1.139 226 I CA 0.620 61.864 61.300 -0.094 0.000 1.340 226 I CB -0.384 37.559 38.000 -0.094 0.000 1.444 226 I HN 0.396 nan 8.210 nan 0.000 0.557 227 D N 3.260 123.661 120.400 0.001 0.000 2.510 227 D HA 0.129 4.772 4.640 0.005 0.000 0.234 227 D C 1.169 177.498 176.300 0.048 0.000 1.178 227 D CA 0.508 54.549 54.000 0.068 0.000 0.816 227 D CB 0.785 41.666 40.800 0.135 0.000 1.143 227 D HN 0.576 nan 8.370 nan 0.000 0.526 228 G N -0.419 108.376 108.800 -0.007 0.000 2.179 228 G HA2 -0.191 3.772 3.960 0.005 0.000 0.220 228 G HA3 -0.191 3.772 3.960 0.005 0.000 0.220 228 G C -0.482 174.302 174.900 -0.193 0.000 0.990 228 G CA 0.006 45.047 45.100 -0.100 0.000 0.646 228 G HN 0.339 nan 8.290 nan 0.000 0.517 229 Y N -0.718 119.682 120.300 0.167 0.000 2.545 229 Y HA 0.742 5.295 4.550 0.004 0.000 0.348 229 Y C 0.352 176.288 175.900 0.060 0.000 1.002 229 Y CA -1.227 57.001 58.100 0.214 0.000 1.039 229 Y CB 1.666 40.221 38.460 0.158 0.000 1.271 229 Y HN 0.066 nan 8.280 nan 0.000 0.467 230 L N 2.656 124.006 121.223 0.210 0.000 2.305 230 L HA 0.568 4.911 4.340 0.005 0.000 0.284 230 L C -0.046 176.850 176.870 0.044 0.000 1.013 230 L CA -0.708 54.111 54.840 -0.034 0.000 0.819 230 L CB 1.635 43.541 42.059 -0.255 0.000 1.227 230 L HN 0.764 nan 8.230 nan 0.000 0.417 231 S N -0.456 115.243 115.700 -0.002 0.000 2.693 231 S HA 0.144 4.616 4.470 0.005 0.000 0.276 231 S C 0.995 175.474 174.600 -0.202 0.000 1.192 231 S CA -0.403 57.679 58.200 -0.196 0.000 0.994 231 S CB 1.088 64.243 63.200 -0.074 0.000 1.012 231 S HN 0.750 nan 8.310 nan 0.000 0.550 232 H N 0.785 119.562 119.070 -0.488 0.000 2.426 232 H HA -0.084 4.475 4.556 0.004 0.000 0.298 232 H C 1.717 176.958 175.328 -0.145 0.000 1.107 232 H CA 2.587 58.426 56.048 -0.347 0.000 1.298 232 H CB -0.568 28.894 29.762 -0.501 0.000 1.377 232 H HN 0.696 nan 8.280 nan 0.000 0.519 233 T N 0.154 114.754 114.554 0.076 0.000 2.737 233 T HA -0.117 4.236 4.350 0.005 0.000 0.265 233 T C 1.643 176.413 174.700 0.117 0.000 1.038 233 T CA 1.498 63.712 62.100 0.189 0.000 1.144 233 T CB -0.102 69.010 68.868 0.407 0.000 0.866 233 T HN 0.523 nan 8.240 nan 0.000 0.434 234 E N 0.805 121.060 120.200 0.090 0.000 2.265 234 E HA -0.004 4.349 4.350 0.005 0.000 0.196 234 E C 1.731 178.286 176.600 -0.077 0.000 0.996 234 E CA 0.633 57.052 56.400 0.033 0.000 0.832 234 E CB -0.202 29.461 29.700 -0.060 0.000 0.756 234 E HN 0.454 nan 8.360 nan 0.000 0.491 235 L N 0.160 121.302 121.223 -0.136 0.000 2.591 235 L HA 0.113 4.455 4.340 0.005 0.000 0.228 235 L C 2.329 179.149 176.870 -0.084 0.000 1.133 235 L CA -0.089 54.651 54.840 -0.166 0.000 0.880 235 L CB -0.208 41.677 42.059 -0.289 0.000 1.033 235 L HN 0.087 nan 8.230 nan 0.000 0.450 236 A N 1.428 124.212 122.820 -0.060 0.000 1.927 236 A HA -0.161 4.161 4.320 0.005 0.000 0.220 236 A C -0.051 177.566 177.584 0.055 0.000 1.185 236 A CA 1.789 53.824 52.037 -0.005 0.000 0.639 236 A CB -1.641 17.362 19.000 0.005 0.000 0.820 236 A HN 0.277 nan 8.150 nan 0.000 0.451 237 P HA -0.114 nan 4.420 nan 0.000 0.218 237 P C 1.078 178.439 177.300 0.102 0.000 1.148 237 P CA 0.805 63.960 63.100 0.091 0.000 0.822 237 P CB -0.103 31.645 31.700 0.079 0.000 0.784 238 L N -1.404 119.881 121.223 0.103 0.000 2.610 238 L HA 0.030 4.373 4.340 0.005 0.000 0.232 238 L C 1.753 178.679 176.870 0.093 0.000 1.149 238 L CA 0.631 55.553 54.840 0.137 0.000 0.872 238 L CB -0.318 41.903 42.059 0.270 0.000 0.992 238 L HN -0.075 nan 8.230 nan 0.000 0.447 239 R N -0.096 120.440 120.500 0.059 0.000 2.427 239 R HA 0.283 4.626 4.340 0.005 0.000 0.262 239 R C 0.669 176.934 176.300 -0.058 0.000 0.943 239 R CA -0.225 55.879 56.100 0.007 0.000 1.081 239 R CB 0.488 30.812 30.300 0.039 0.000 1.166 239 R HN 0.127 nan 8.270 nan 0.000 0.534 240 A N 1.657 124.469 122.820 -0.014 0.000 2.351 240 A HA 0.265 4.588 4.320 0.005 0.000 0.257 240 A C -1.651 175.899 177.584 -0.057 0.000 1.087 240 A CA -1.249 50.782 52.037 -0.011 0.000 0.798 240 A CB 0.266 19.301 19.000 0.059 0.000 1.033 240 A HN -0.065 nan 8.150 nan 0.000 0.488 241 P HA -0.154 nan 4.420 nan 0.000 0.220 241 P C 1.297 178.575 177.300 -0.037 0.000 1.144 241 P CA 0.718 63.793 63.100 -0.040 0.000 0.800 241 P CB 0.148 31.844 31.700 -0.007 0.000 0.772 242 L N -1.592 119.626 121.223 -0.007 0.000 2.156 242 L HA 0.022 4.365 4.340 0.005 0.000 0.208 242 L C 0.810 177.568 176.870 -0.187 0.000 1.095 242 L CA 0.908 55.767 54.840 0.031 0.000 0.770 242 L CB -0.778 41.401 42.059 0.200 0.000 0.914 242 L HN -0.191 nan 8.230 nan 0.000 0.439 243 I N 1.916 122.247 120.570 -0.398 0.000 2.710 243 I HA 0.033 4.206 4.170 0.005 0.000 0.286 243 I C -1.907 173.867 176.117 -0.573 0.000 1.181 243 I CA -1.670 59.117 61.300 -0.856 0.000 1.430 243 I CB -0.259 37.396 38.000 -0.575 0.000 1.367 243 I HN 0.117 nan 8.210 nan 0.000 0.577 244 P HA 0.144 nan 4.420 nan 0.000 0.282 244 P C -0.309 176.821 177.300 -0.283 0.000 1.274 244 P CA -0.267 62.607 63.100 -0.377 0.000 0.770 244 P CB 0.752 32.240 31.700 -0.354 0.000 0.867 245 M N 1.117 120.611 119.600 -0.175 0.000 2.353 245 M HA -0.203 4.279 4.480 0.005 0.000 0.202 245 M C 1.378 177.556 176.300 -0.203 0.000 0.434 245 M CA 0.633 55.791 55.300 -0.237 0.000 0.477 245 M CB -1.140 31.371 32.600 -0.148 0.000 1.592 245 M HN 0.481 nan 8.290 nan 0.000 0.895 246 E N 1.318 121.439 120.200 -0.132 0.000 2.209 246 E HA -0.233 4.120 4.350 0.005 0.000 0.196 246 E C 1.470 178.011 176.600 -0.098 0.000 0.993 246 E CA 2.271 58.645 56.400 -0.043 0.000 0.819 246 E CB -0.650 29.000 29.700 -0.083 0.000 0.745 246 E HN 0.889 nan 8.360 nan 0.000 0.477 247 H N -0.432 118.605 119.070 -0.055 0.000 2.543 247 H HA 0.033 4.591 4.556 0.004 0.000 0.286 247 H C 1.109 176.367 175.328 -0.116 0.000 1.037 247 H CA 1.105 57.093 56.048 -0.099 0.000 1.250 247 H CB -0.545 29.146 29.762 -0.119 0.000 1.373 247 H HN 0.188 nan 8.280 nan 0.000 0.580 248 c N 1.394 119.703 118.600 -0.486 0.000 2.791 248 c HA 0.082 4.654 4.570 0.005 0.000 0.270 248 c C 2.556 176.196 174.090 -0.750 0.000 1.257 248 c CA 0.392 56.415 56.329 -0.511 0.000 1.699 248 c CB -0.626 41.545 42.510 -0.566 0.000 1.904 248 c HN 0.619 nan 8.230 nan 0.000 0.603 249 T N 1.504 115.728 114.554 -0.549 0.000 2.635 249 T HA -0.190 4.163 4.350 0.005 0.000 0.267 249 T C 1.882 176.597 174.700 0.025 0.000 1.040 249 T CA 2.519 64.472 62.100 -0.245 0.000 1.156 249 T CB -0.438 68.531 68.868 0.169 0.000 0.863 249 T HN 0.583 nan 8.240 nan 0.000 0.430 250 T N 1.430 115.991 114.554 0.013 0.000 2.708 250 T HA -0.071 4.282 4.350 0.005 0.000 0.266 250 T C 2.035 176.742 174.700 0.012 0.000 1.037 250 T CA 1.210 63.350 62.100 0.067 0.000 1.146 250 T CB -0.194 68.733 68.868 0.099 0.000 0.865 250 T HN 0.316 nan 8.240 nan 0.000 0.435 251 R N -0.042 120.423 120.500 -0.058 0.000 2.080 251 R HA -0.112 4.231 4.340 0.005 0.000 0.236 251 R C 2.256 178.475 176.300 -0.135 0.000 1.137 251 R CA 1.564 57.618 56.100 -0.076 0.000 0.943 251 R CB -0.533 29.722 30.300 -0.075 0.000 0.846 251 R HN 0.380 nan 8.270 nan 0.000 0.431 252 F N 0.695 120.391 119.950 -0.422 0.000 2.046 252 F HA -0.214 4.315 4.527 0.004 0.000 0.297 252 F C 1.699 177.223 175.800 -0.461 0.000 1.123 252 F CA 1.651 59.312 58.000 -0.566 0.000 1.199 252 F CB -0.747 37.626 39.000 -1.045 0.000 0.972 252 F HN -0.024 nan 8.300 nan 0.000 0.474 253 F N 1.175 120.862 119.950 -0.439 0.000 2.202 253 F HA -0.155 4.374 4.527 0.004 0.000 0.301 253 F C 2.406 178.024 175.800 -0.302 0.000 1.082 253 F CA 1.764 59.505 58.000 -0.431 0.000 1.313 253 F CB -1.013 37.923 39.000 -0.107 0.000 1.024 253 F HN 0.123 nan 8.300 nan 0.000 0.495 254 E N -0.520 119.639 120.200 -0.067 0.000 2.051 254 E HA -0.193 4.160 4.350 0.005 0.000 0.192 254 E C 2.176 178.701 176.600 -0.126 0.000 0.991 254 E CA 1.841 58.210 56.400 -0.052 0.000 0.799 254 E CB -0.426 29.255 29.700 -0.031 0.000 0.748 254 E HN 0.244 nan 8.360 nan 0.000 0.449 255 T N 0.209 114.629 114.554 -0.223 0.000 2.778 255 T HA -0.187 4.166 4.350 0.005 0.000 0.269 255 T C 1.876 176.406 174.700 -0.284 0.000 1.050 255 T CA 1.141 63.095 62.100 -0.243 0.000 1.137 255 T CB -0.281 68.415 68.868 -0.287 0.000 0.860 255 T HN 0.330 nan 8.240 nan 0.000 0.468 256 c N 0.948 119.309 118.600 -0.399 0.000 2.485 256 c HA 0.087 4.660 4.570 0.005 0.000 0.277 256 c C 1.445 175.487 174.090 -0.080 0.000 1.376 256 c CA -0.812 55.336 56.329 -0.302 0.000 1.759 256 c CB -0.836 41.431 42.510 -0.404 0.000 1.970 256 c HN 0.478 nan 8.230 nan 0.000 0.509 257 D N 1.585 121.965 120.400 -0.033 0.000 2.598 257 D HA 0.060 4.703 4.640 0.005 0.000 0.231 257 D C 1.238 177.553 176.300 0.024 0.000 1.127 257 D CA 0.141 54.163 54.000 0.037 0.000 1.126 257 D CB -0.399 40.424 40.800 0.038 0.000 1.124 257 D HN 0.392 nan 8.370 nan 0.000 0.485 258 L N 1.258 122.498 121.223 0.028 0.000 1.951 258 L HA -0.259 4.083 4.340 0.005 0.000 0.222 258 L C 1.883 178.773 176.870 0.034 0.000 1.078 258 L CA 1.901 56.755 54.840 0.022 0.000 0.778 258 L CB -0.624 41.453 42.059 0.029 0.000 0.893 258 L HN 0.359 nan 8.230 nan 0.000 0.436 259 D N -1.281 119.152 120.400 0.055 0.000 2.378 259 D HA -0.150 4.493 4.640 0.005 0.000 0.227 259 D C 0.602 176.932 176.300 0.050 0.000 1.012 259 D CA 0.357 54.389 54.000 0.052 0.000 0.905 259 D CB -0.793 40.044 40.800 0.062 0.000 0.895 259 D HN 0.401 nan 8.370 nan 0.000 0.532 260 N N 0.203 118.934 118.700 0.052 0.000 2.738 260 N HA -0.186 4.557 4.740 0.005 0.000 0.249 260 N C -0.417 175.129 175.510 0.060 0.000 1.047 260 N CA 0.923 54.001 53.050 0.045 0.000 0.707 260 N CB -0.778 37.726 38.487 0.029 0.000 0.937 260 N HN 0.496 nan 8.380 nan 0.000 0.545 261 D N -0.194 120.262 120.400 0.093 0.000 2.369 261 D HA 0.053 4.696 4.640 0.005 0.000 0.211 261 D C 0.253 176.654 176.300 0.168 0.000 1.077 261 D CA 0.153 54.232 54.000 0.131 0.000 0.842 261 D CB 0.266 41.145 40.800 0.131 0.000 0.947 261 D HN 0.250 nan 8.370 nan 0.000 0.509 262 K N -0.956 119.480 120.400 0.061 0.000 3.423 262 K HA -0.197 4.126 4.320 0.005 0.000 0.306 262 K C -1.150 175.269 176.600 -0.301 0.000 1.331 262 K CA 0.541 56.763 56.287 -0.108 0.000 0.905 262 K CB -2.812 29.581 32.500 -0.178 0.000 1.332 262 K HN 0.432 nan 8.250 nan 0.000 0.473 263 Y N -0.248 120.075 120.300 0.039 0.000 2.477 263 Y HA 0.517 5.069 4.550 0.005 0.000 0.347 263 Y C 0.587 176.607 175.900 0.200 0.000 0.981 263 Y CA -1.277 56.880 58.100 0.095 0.000 1.033 263 Y CB 1.422 39.903 38.460 0.035 0.000 1.245 263 Y HN -0.158 nan 8.280 nan 0.000 0.455 264 I N 3.145 123.948 120.570 0.388 0.000 2.297 264 I HA 0.439 4.611 4.170 0.005 0.000 0.291 264 I C 0.440 176.871 176.117 0.524 0.000 1.033 264 I CA -0.671 60.876 61.300 0.412 0.000 1.253 264 I CB 0.375 38.630 38.000 0.425 0.000 1.396 264 I HN 0.697 nan 8.210 nan 0.000 0.476 265 A N 5.323 128.400 122.820 0.428 0.000 2.271 265 A HA 0.360 4.683 4.320 0.005 0.000 0.288 265 A C 1.152 178.771 177.584 0.057 0.000 1.094 265 A CA -0.440 51.724 52.037 0.212 0.000 0.828 265 A CB 0.500 19.595 19.000 0.159 0.000 1.091 265 A HN 0.694 nan 8.150 nan 0.000 0.493 266 L N 0.849 121.853 121.223 -0.365 0.000 2.021 266 L HA -0.245 4.098 4.340 0.005 0.000 0.215 266 L C 1.864 178.619 176.870 -0.191 0.000 1.074 266 L CA 3.217 57.640 54.840 -0.696 0.000 0.760 266 L CB -1.020 40.566 42.059 -0.788 0.000 0.889 266 L HN 0.928 nan 8.230 nan 0.000 0.433 267 D N -1.967 118.386 120.400 -0.079 0.000 2.178 267 D HA -0.207 4.436 4.640 0.005 0.000 0.202 267 D C 1.724 178.071 176.300 0.079 0.000 0.974 267 D CA 1.338 55.346 54.000 0.015 0.000 0.841 267 D CB -0.381 40.431 40.800 0.020 0.000 0.953 267 D HN 0.540 nan 8.370 nan 0.000 0.478 268 E N -0.230 120.040 120.200 0.117 0.000 2.072 268 E HA -0.142 4.211 4.350 0.005 0.000 0.191 268 E C 1.703 178.423 176.600 0.200 0.000 0.985 268 E CA 0.667 57.152 56.400 0.141 0.000 0.801 268 E CB -0.307 29.501 29.700 0.180 0.000 0.750 268 E HN 0.499 nan 8.360 nan 0.000 0.452 269 W N 1.892 123.273 121.300 0.134 0.000 2.353 269 W HA -0.189 4.473 4.660 0.004 0.000 0.319 269 W C 2.239 178.946 176.519 0.313 0.000 1.207 269 W CA 1.939 59.468 57.345 0.306 0.000 1.291 269 W CB -0.474 29.213 29.460 0.379 0.000 1.159 269 W HN 0.040 nan 8.180 nan 0.000 0.478 270 A N 1.489 124.540 122.820 0.385 0.000 1.873 270 A HA -0.160 4.163 4.320 0.005 0.000 0.218 270 A C 2.355 180.040 177.584 0.169 0.000 1.193 270 A CA 2.974 55.157 52.037 0.242 0.000 0.629 270 A CB -1.754 17.308 19.000 0.103 0.000 0.826 270 A HN 0.425 nan 8.150 nan 0.000 0.447 271 G N -1.220 107.647 108.800 0.112 0.000 2.476 271 G HA2 -0.346 3.616 3.960 0.005 0.000 0.218 271 G HA3 -0.346 3.616 3.960 0.005 0.000 0.218 271 G C 1.663 176.568 174.900 0.008 0.000 1.164 271 G CA 1.270 46.410 45.100 0.067 0.000 0.768 271 G HN 0.551 nan 8.290 nan 0.000 0.560 272 c N -0.364 118.180 118.600 -0.093 0.000 2.409 272 c HA 0.078 4.650 4.570 0.005 0.000 0.284 272 c C 2.105 176.012 174.090 -0.306 0.000 1.354 272 c CA 0.394 56.567 56.329 -0.261 0.000 1.787 272 c CB -1.125 41.060 42.510 -0.542 0.000 1.900 272 c HN 0.398 nan 8.230 nan 0.000 0.520 273 F N -0.166 119.770 119.950 -0.024 0.000 2.695 273 F HA 0.304 4.833 4.527 0.004 0.000 0.303 273 F C 1.795 177.594 175.800 -0.001 0.000 1.091 273 F CA 0.756 58.714 58.000 -0.070 0.000 1.300 273 F CB -0.391 38.504 39.000 -0.175 0.000 1.071 273 F HN 0.230 nan 8.300 nan 0.000 0.578 274 G N 0.973 109.880 108.800 0.178 0.000 2.132 274 G HA2 -0.230 3.732 3.960 0.005 0.000 0.228 274 G HA3 -0.230 3.732 3.960 0.005 0.000 0.228 274 G C -0.005 175.115 174.900 0.367 0.000 1.000 274 G CA -0.415 44.812 45.100 0.212 0.000 0.693 274 G HN 0.079 nan 8.290 nan 0.000 0.515 275 I N 0.944 121.713 120.570 0.331 0.000 2.395 275 I HA 0.265 4.438 4.170 0.005 0.000 0.289 275 I C 1.109 177.419 176.117 0.321 0.000 1.023 275 I CA -0.730 60.814 61.300 0.406 0.000 1.350 275 I CB 0.944 39.119 38.000 0.292 0.000 1.409 275 I HN 0.084 nan 8.210 nan 0.000 0.507 276 K N 5.071 125.686 120.400 0.359 0.000 2.414 276 K HA 0.027 4.350 4.320 0.005 0.000 0.272 276 K C 1.014 177.720 176.600 0.176 0.000 0.993 276 K CA -0.126 56.279 56.287 0.195 0.000 0.964 276 K CB 0.679 33.266 32.500 0.144 0.000 0.925 276 K HN 0.486 nan 8.250 nan 0.000 0.487 277 Q N 1.541 121.412 119.800 0.118 0.000 2.291 277 Q HA -0.201 4.142 4.340 0.005 0.000 0.206 277 Q C 1.805 177.866 176.000 0.102 0.000 0.976 277 Q CA 1.332 57.196 55.803 0.101 0.000 0.875 277 Q CB 0.002 28.781 28.738 0.069 0.000 0.927 277 Q HN 0.450 nan 8.270 nan 0.000 0.450 278 K N 0.803 121.264 120.400 0.101 0.000 2.148 278 K HA -0.137 4.185 4.320 0.005 0.000 0.204 278 K C 0.415 177.080 176.600 0.108 0.000 1.050 278 K CA 1.256 57.596 56.287 0.088 0.000 0.942 278 K CB 0.307 32.852 32.500 0.075 0.000 0.724 278 K HN 0.100 nan 8.250 nan 0.000 0.446 279 D N 0.602 121.097 120.400 0.159 0.000 2.325 279 D HA 0.080 4.722 4.640 0.005 0.000 0.225 279 D C -0.059 176.372 176.300 0.220 0.000 1.096 279 D CA 0.259 54.364 54.000 0.175 0.000 0.844 279 D CB 0.167 41.113 40.800 0.243 0.000 0.925 279 D HN 0.229 nan 8.370 nan 0.000 0.513 280 I N 1.485 122.189 120.570 0.223 0.000 2.308 280 I HA 0.069 4.242 4.170 0.005 0.000 0.293 280 I C 0.135 176.382 176.117 0.216 0.000 1.078 280 I CA -0.226 61.267 61.300 0.322 0.000 1.292 280 I CB 0.629 38.741 38.000 0.186 0.000 1.423 280 I HN -0.289 nan 8.210 nan 0.000 0.493 281 D N 6.058 126.580 120.400 0.203 0.000 2.375 281 D HA 0.163 4.806 4.640 0.005 0.000 0.247 281 D C 0.478 176.844 176.300 0.111 0.000 1.061 281 D CA -0.459 53.566 54.000 0.042 0.000 0.834 281 D CB 2.062 42.799 40.800 -0.104 0.000 1.247 281 D HN 0.359 nan 8.370 nan 0.000 0.489 282 K N 2.197 122.639 120.400 0.070 0.000 2.314 282 K HA -0.031 4.292 4.320 0.005 0.000 0.198 282 K C 0.639 177.276 176.600 0.062 0.000 1.045 282 K CA 0.350 56.674 56.287 0.061 0.000 0.988 282 K CB 0.383 32.892 32.500 0.014 0.000 0.783 282 K HN 0.316 nan 8.250 nan 0.000 0.484 283 D N 1.240 121.662 120.400 0.038 0.000 2.149 283 D HA -0.172 4.471 4.640 0.005 0.000 0.198 283 D C 1.575 177.915 176.300 0.066 0.000 0.990 283 D CA 0.997 55.016 54.000 0.032 0.000 0.839 283 D CB -0.037 40.764 40.800 0.002 0.000 0.948 283 D HN 0.239 nan 8.370 nan 0.000 0.460 284 L N -0.045 121.229 121.223 0.086 0.000 2.549 284 L HA -0.054 4.289 4.340 0.005 0.000 0.229 284 L C 1.887 178.939 176.870 0.303 0.000 1.158 284 L CA 0.195 55.162 54.840 0.212 0.000 0.842 284 L CB 0.100 42.247 42.059 0.147 0.000 0.952 284 L HN -0.079 nan 8.230 nan 0.000 0.452 285 V N -0.641 119.392 119.914 0.198 0.000 3.643 285 V HA 0.104 4.227 4.120 0.005 0.000 0.280 285 V C 1.341 177.494 176.094 0.098 0.000 1.351 285 V CA -0.049 62.342 62.300 0.153 0.000 1.073 285 V CB 0.374 32.277 31.823 0.133 0.000 0.863 285 V HN 0.061 nan 8.190 nan 0.000 0.436 286 I N 0.000 120.625 120.570 0.092 0.000 2.984 286 I HA 0.000 4.173 4.170 0.005 0.000 0.288 286 I CA 0.000 61.336 61.300 0.059 0.000 1.566 286 I CB 0.000 38.028 38.000 0.046 0.000 1.214 286 I HN 0.000 nan 8.210 nan 0.000 0.494