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 2x2z_1_E DATA FIRST_RESID 70 DATA SEQUENCE NPFQANVEMK TFMERFNLTH HHQSGIYVDL GQDKEVDGTL YREPAGLcPI DATA SEQUENCE WGKHIELQQP DRPPYRNNFL EDVPTEKEYK QSGNPLPGGF NLNFVTPSGQ DATA SEQUENCE RISPFPMELL EKNSNIKAST DLGRcAEFAF KTVAMDXNNK ATKYRYPFVY DATA SEQUENCE DSKKRLcHIL YVSMQLMEGK KYcSVKGEPP DLTWYcFKPR KSVTENHHLI DATA SEQUENCE YGSAYVGENP DAFISKcPNQ ALRGYRFGVW KKGRcLDYTE LTDTVIERVE DATA SEQUENCE SKAQcWVKTF ENDGVASDQP HTYPLTSQAS WNDWWPLHQS DQPHSGGVGR DATA SEQUENCE NYGFYYVDTT GEGKcALSDQ VPDcLVSDSA AVSYTAAGSL SEETPNFIIP DATA SEQUENCE XXXXXXXXXX XTALQcTXDK FPDSFGAcDV QAcKRQKTSc VGGQIQSTSV DATA SEQUENCE DcTADEQXEc 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 70 N HA 0.000 nan 4.740 nan 0.000 0.220 70 N C 0.000 175.079 175.510 -0.719 0.000 1.280 70 N CA 0.000 51.925 53.050 -1.876 0.000 0.885 70 N CB 0.000 37.499 38.487 -1.646 0.000 1.341 71 P HA 0.025 nan 4.420 nan 0.000 0.233 71 P C 0.562 177.637 177.300 -0.374 0.000 1.167 71 P CA 0.731 63.616 63.100 -0.360 0.000 0.770 71 P CB -0.042 31.450 31.700 -0.348 0.000 0.837 72 F N -0.515 119.337 119.950 -0.165 0.000 2.743 72 F HA 0.121 4.650 4.527 0.003 0.000 0.297 72 F C 2.679 178.424 175.800 -0.091 0.000 1.131 72 F CA 0.706 58.660 58.000 -0.077 0.000 1.426 72 F CB -0.217 38.766 39.000 -0.028 0.000 1.116 72 F HN -0.055 nan 8.300 nan 0.000 0.583 73 Q N -0.115 119.662 119.800 -0.039 0.000 2.481 73 Q HA 0.200 4.542 4.340 0.003 0.000 0.219 73 Q C 2.296 178.237 176.000 -0.098 0.000 0.920 73 Q CA 0.771 56.534 55.803 -0.068 0.000 0.915 73 Q CB -0.084 28.587 28.738 -0.111 0.000 1.057 73 Q HN 0.185 nan 8.270 nan 0.000 0.581 74 A N 1.093 123.817 122.820 -0.160 0.000 2.032 74 A HA -0.161 4.161 4.320 0.003 0.000 0.221 74 A C 0.314 177.835 177.584 -0.105 0.000 1.165 74 A CA 1.442 53.394 52.037 -0.142 0.000 0.645 74 A CB -0.858 18.033 19.000 -0.182 0.000 0.807 74 A HN 0.680 nan 8.150 nan 0.000 0.453 75 N N -2.059 116.582 118.700 -0.098 0.000 2.296 75 N HA 0.407 5.149 4.740 0.003 0.000 0.294 75 N C 0.282 175.771 175.510 -0.035 0.000 1.033 75 N CA -0.223 52.789 53.050 -0.063 0.000 0.839 75 N CB 1.984 40.437 38.487 -0.057 0.000 1.395 75 N HN 0.071 nan 8.380 nan 0.000 0.479 76 V N -0.923 118.979 119.914 -0.020 0.000 2.490 76 V HA -0.192 3.930 4.120 0.003 0.000 0.250 76 V C 1.933 178.038 176.094 0.018 0.000 1.061 76 V CA 1.741 64.039 62.300 -0.002 0.000 1.064 76 V CB -0.935 30.886 31.823 -0.003 0.000 0.670 76 V HN 0.893 nan 8.190 nan 0.000 0.461 77 E N 0.385 120.591 120.200 0.010 0.000 2.077 77 E HA -0.215 4.137 4.350 0.003 0.000 0.193 77 E C 2.157 178.795 176.600 0.063 0.000 0.989 77 E CA 1.967 58.381 56.400 0.023 0.000 0.800 77 E CB -0.235 29.461 29.700 -0.007 0.000 0.746 77 E HN 0.657 nan 8.360 nan 0.000 0.452 78 M N 0.200 119.826 119.600 0.043 0.000 2.200 78 M HA -0.084 4.398 4.480 0.003 0.000 0.265 78 M C 2.365 178.814 176.300 0.247 0.000 1.066 78 M CA 1.027 56.403 55.300 0.127 0.000 1.127 78 M CB -0.047 32.527 32.600 -0.042 0.000 1.379 78 M HN -0.056 nan 8.290 nan 0.000 0.420 79 K N -0.168 120.316 120.400 0.139 0.000 2.020 79 K HA -0.230 4.092 4.320 0.003 0.000 0.212 79 K C 2.135 178.799 176.600 0.108 0.000 1.050 79 K CA 2.147 58.500 56.287 0.111 0.000 0.929 79 K CB -0.365 32.158 32.500 0.039 0.000 0.714 79 K HN 0.329 nan 8.250 nan 0.000 0.443 80 T N -0.280 114.334 114.554 0.100 0.000 2.951 80 T HA -0.141 4.211 4.350 0.003 0.000 0.268 80 T C 1.666 176.435 174.700 0.114 0.000 1.073 80 T CA 0.884 63.034 62.100 0.084 0.000 1.134 80 T CB -0.313 68.593 68.868 0.062 0.000 0.884 80 T HN 0.278 nan 8.240 nan 0.000 0.479 81 F N 2.136 122.107 119.950 0.036 0.000 2.069 81 F HA -0.038 4.491 4.527 0.003 0.000 0.298 81 F C 2.019 177.855 175.800 0.060 0.000 1.113 81 F CA 1.530 59.553 58.000 0.038 0.000 1.214 81 F CB -0.450 38.601 39.000 0.085 0.000 0.978 81 F HN 0.105 nan 8.300 nan 0.000 0.474 82 M N 0.414 120.083 119.600 0.114 0.000 2.346 82 M HA -0.206 4.276 4.480 0.003 0.000 0.263 82 M C 2.111 178.427 176.300 0.027 0.000 1.064 82 M CA 1.627 57.012 55.300 0.141 0.000 1.083 82 M CB -1.611 31.090 32.600 0.169 0.000 1.399 82 M HN 0.465 nan 8.290 nan 0.000 0.435 83 E N 1.247 121.428 120.200 -0.031 0.000 2.204 83 E HA -0.216 4.136 4.350 0.003 0.000 0.194 83 E C 1.940 178.617 176.600 0.128 0.000 0.989 83 E CA 1.216 57.637 56.400 0.034 0.000 0.824 83 E CB -0.013 29.710 29.700 0.038 0.000 0.756 83 E HN 0.640 nan 8.360 nan 0.000 0.477 84 R N -0.452 119.906 120.500 -0.236 0.000 2.189 84 R HA -0.061 4.281 4.340 0.003 0.000 0.223 84 R C 1.222 177.315 176.300 -0.345 0.000 1.092 84 R CA 1.189 57.040 56.100 -0.415 0.000 0.989 84 R CB -0.469 29.446 30.300 -0.641 0.000 0.876 84 R HN 0.133 nan 8.270 nan 0.000 0.457 85 F N 1.032 120.965 119.950 -0.030 0.000 2.811 85 F HA 0.125 4.654 4.527 0.004 0.000 0.301 85 F C 0.737 176.605 175.800 0.114 0.000 1.151 85 F CA -0.355 57.651 58.000 0.009 0.000 1.412 85 F CB -0.379 38.474 39.000 -0.244 0.000 1.113 85 F HN 0.033 nan 8.300 nan 0.000 0.579 86 N N 1.648 120.495 118.700 0.246 0.000 2.605 86 N HA 0.085 4.827 4.740 0.003 0.000 0.258 86 N C 0.893 176.624 175.510 0.369 0.000 1.156 86 N CA 0.203 53.400 53.050 0.243 0.000 1.008 86 N CB 0.187 38.736 38.487 0.104 0.000 1.354 86 N HN 0.278 nan 8.380 nan 0.000 0.509 87 L N 1.356 122.840 121.223 0.436 0.000 2.291 87 L HA -0.103 4.239 4.340 0.003 0.000 0.214 87 L C 2.221 179.281 176.870 0.316 0.000 1.120 87 L CA 1.161 56.230 54.840 0.381 0.000 0.799 87 L CB -0.363 41.870 42.059 0.289 0.000 0.925 87 L HN 0.530 nan 8.230 nan 0.000 0.446 88 T N -4.976 109.735 114.554 0.262 0.000 3.023 88 T HA -0.201 4.151 4.350 0.003 0.000 0.266 88 T C 1.833 176.608 174.700 0.126 0.000 1.093 88 T CA 0.837 63.039 62.100 0.171 0.000 1.129 88 T CB -0.325 68.625 68.868 0.136 0.000 0.899 88 T HN 0.399 nan 8.240 nan 0.000 0.491 89 H N 0.693 119.767 119.070 0.006 0.000 2.355 89 H HA 0.011 4.569 4.556 0.003 0.000 0.303 89 H C 1.955 177.165 175.328 -0.197 0.000 1.061 89 H CA 1.514 57.462 56.048 -0.166 0.000 1.368 89 H CB 0.172 29.718 29.762 -0.360 0.000 1.412 89 H HN 0.600 nan 8.280 nan 0.000 0.523 90 H N -1.994 117.151 119.070 0.124 0.000 2.393 90 H HA -0.043 4.515 4.556 0.003 0.000 0.307 90 H C 2.259 177.647 175.328 0.100 0.000 1.038 90 H CA 0.571 56.657 56.048 0.064 0.000 1.351 90 H CB -0.341 29.502 29.762 0.136 0.000 1.464 90 H HN 0.375 nan 8.280 nan 0.000 0.575 91 H N 1.740 120.952 119.070 0.237 0.000 2.290 91 H HA -0.156 4.402 4.556 0.003 0.000 0.298 91 H C 0.622 176.006 175.328 0.094 0.000 1.087 91 H CA 2.219 58.367 56.048 0.167 0.000 1.291 91 H CB 0.018 29.888 29.762 0.179 0.000 1.369 91 H HN 0.300 nan 8.280 nan 0.000 0.492 92 Q N -1.067 118.731 119.800 -0.005 0.000 2.460 92 Q HA -0.209 4.133 4.340 0.003 0.000 0.248 92 Q C -0.369 175.528 176.000 -0.170 0.000 0.847 92 Q CA 0.723 56.474 55.803 -0.086 0.000 1.214 92 Q CB -1.883 26.790 28.738 -0.110 0.000 1.523 92 Q HN 0.403 nan 8.270 nan 0.000 0.602 93 S N -2.067 113.494 115.700 -0.232 0.000 2.688 93 S HA 0.729 5.201 4.470 0.003 0.000 0.275 93 S C 0.022 174.651 174.600 0.049 0.000 1.175 93 S CA -0.244 57.849 58.200 -0.178 0.000 0.818 93 S CB 1.618 64.641 63.200 -0.297 0.000 1.157 93 S HN 0.445 nan 8.310 nan 0.000 0.482 94 G N 0.562 109.397 108.800 0.058 0.000 2.720 94 G HA2 0.349 4.311 3.960 0.003 0.000 0.237 94 G HA3 0.349 4.311 3.960 0.003 0.000 0.237 94 G C 0.382 175.453 174.900 0.286 0.000 1.239 94 G CA 0.185 45.365 45.100 0.133 0.000 0.847 94 G HN 0.653 nan 8.290 nan 0.000 0.593 95 I N -0.668 120.020 120.570 0.197 0.000 3.650 95 I HA 0.101 4.273 4.170 0.003 0.000 0.261 95 I C 1.984 178.198 176.117 0.162 0.000 1.154 95 I CA -0.127 61.288 61.300 0.191 0.000 1.418 95 I CB -0.196 37.865 38.000 0.102 0.000 1.539 95 I HN 0.594 nan 8.210 nan 0.000 0.449 96 Y N 2.096 122.282 120.300 -0.189 0.000 2.114 96 Y HA 0.015 4.567 4.550 0.004 0.000 0.284 96 Y C 0.805 176.594 175.900 -0.186 0.000 1.143 96 Y CA 1.279 59.086 58.100 -0.487 0.000 1.135 96 Y CB 0.288 38.369 38.460 -0.633 0.000 0.980 96 Y HN -0.216 nan 8.280 nan 0.000 0.499 97 V N 2.109 122.022 119.914 -0.003 0.000 2.407 97 V HA 0.200 4.322 4.120 0.003 0.000 0.291 97 V C -1.274 174.852 176.094 0.053 0.000 1.018 97 V CA -0.973 61.308 62.300 -0.031 0.000 0.842 97 V CB 1.353 33.182 31.823 0.011 0.000 0.996 97 V HN 0.139 nan 8.190 nan 0.000 0.426 98 D N 5.733 126.182 120.400 0.082 0.000 2.412 98 D HA 0.432 5.074 4.640 0.003 0.000 0.224 98 D C -0.405 175.940 176.300 0.075 0.000 1.093 98 D CA -0.065 54.001 54.000 0.111 0.000 0.850 98 D CB 1.035 41.954 40.800 0.198 0.000 1.046 98 D HN 0.457 nan 8.370 nan 0.000 0.507 99 L N 3.805 125.044 121.223 0.027 0.000 2.669 99 L HA 0.353 4.695 4.340 0.003 0.000 0.273 99 L C 1.528 178.346 176.870 -0.087 0.000 1.441 99 L CA -0.565 54.287 54.840 0.020 0.000 0.745 99 L CB 1.545 43.651 42.059 0.078 0.000 1.044 99 L HN 0.538 nan 8.230 nan 0.000 0.523 100 G N -0.310 108.360 108.800 -0.216 0.000 2.650 100 G HA2 0.001 3.963 3.960 0.003 0.000 0.214 100 G HA3 0.001 3.963 3.960 0.003 0.000 0.214 100 G C 0.529 175.031 174.900 -0.663 0.000 1.136 100 G CA 0.449 45.234 45.100 -0.526 0.000 0.789 100 G HN 0.399 nan 8.290 nan 0.000 0.536 101 Q N -0.410 119.216 119.800 -0.291 0.000 2.496 101 Q HA 0.414 4.756 4.340 0.003 0.000 0.286 101 Q C -1.564 174.457 176.000 0.036 0.000 1.103 101 Q CA -0.835 54.874 55.803 -0.156 0.000 0.813 101 Q CB 2.186 30.780 28.738 -0.240 0.000 1.444 101 Q HN 0.129 nan 8.270 nan 0.000 0.443 102 D N 1.175 121.629 120.400 0.091 0.000 2.481 102 D HA 0.450 5.092 4.640 0.003 0.000 0.244 102 D C -0.878 175.489 176.300 0.113 0.000 1.057 102 D CA -0.599 53.495 54.000 0.156 0.000 0.848 102 D CB 1.791 42.708 40.800 0.195 0.000 1.388 102 D HN 0.127 nan 8.370 nan 0.000 0.475 103 K N 1.216 121.736 120.400 0.199 0.000 2.501 103 K HA 0.265 4.587 4.320 0.003 0.000 0.252 103 K C -0.789 175.952 176.600 0.236 0.000 0.934 103 K CA -0.640 55.766 56.287 0.199 0.000 0.797 103 K CB 3.062 35.705 32.500 0.239 0.000 1.270 103 K HN 0.444 nan 8.250 nan 0.000 0.431 104 E N 2.163 122.450 120.200 0.146 0.000 2.229 104 E HA 0.340 4.692 4.350 0.003 0.000 0.283 104 E C -1.088 175.626 176.600 0.190 0.000 1.030 104 E CA -0.589 55.886 56.400 0.125 0.000 0.836 104 E CB 1.088 30.816 29.700 0.046 0.000 1.068 104 E HN 0.188 nan 8.360 nan 0.000 0.401 105 V N 4.628 124.717 119.914 0.293 0.000 2.638 105 V HA 0.110 4.232 4.120 0.003 0.000 0.306 105 V C -0.611 175.658 176.094 0.291 0.000 1.052 105 V CA -0.872 61.618 62.300 0.318 0.000 0.885 105 V CB 1.865 33.954 31.823 0.443 0.000 0.999 105 V HN 0.875 nan 8.190 nan 0.000 0.424 106 D N 3.994 124.503 120.400 0.183 0.000 2.692 106 D HA -0.207 4.435 4.640 0.003 0.000 0.233 106 D C 1.374 177.729 176.300 0.092 0.000 1.172 106 D CA 1.695 55.771 54.000 0.125 0.000 0.636 106 D CB -0.942 39.934 40.800 0.126 0.000 1.028 106 D HN 1.496 nan 8.370 nan 0.000 0.419 107 G N -1.178 107.662 108.800 0.067 0.000 2.189 107 G HA2 -0.339 3.623 3.960 0.003 0.000 0.267 107 G HA3 -0.339 3.623 3.960 0.003 0.000 0.267 107 G C 0.477 175.365 174.900 -0.020 0.000 0.975 107 G CA 0.843 45.956 45.100 0.022 0.000 0.644 107 G HN 0.553 nan 8.290 nan 0.000 0.537 108 T N 0.508 115.041 114.554 -0.035 0.000 2.823 108 T HA 0.577 4.929 4.350 0.003 0.000 0.279 108 T C -0.251 174.237 174.700 -0.354 0.000 0.998 108 T CA -0.498 61.465 62.100 -0.228 0.000 0.994 108 T CB 2.137 70.798 68.868 -0.344 0.000 0.960 108 T HN 0.397 nan 8.240 nan 0.000 0.448 109 L N 4.533 125.549 121.223 -0.346 0.000 2.278 109 L HA 0.456 4.798 4.340 0.003 0.000 0.287 109 L C -1.340 175.370 176.870 -0.268 0.000 1.072 109 L CA -0.072 54.632 54.840 -0.227 0.000 0.819 109 L CB -0.332 41.611 42.059 -0.193 0.000 1.176 109 L HN 0.594 nan 8.230 nan 0.000 0.435 110 Y N 3.794 124.190 120.300 0.160 0.000 2.549 110 Y HA 0.587 5.139 4.550 0.004 0.000 0.339 110 Y C 0.290 176.348 175.900 0.263 0.000 1.053 110 Y CA -0.955 57.269 58.100 0.207 0.000 1.105 110 Y CB 1.319 39.874 38.460 0.158 0.000 1.258 110 Y HN 0.380 nan 8.280 nan 0.000 0.478 111 R N 1.531 122.292 120.500 0.436 0.000 2.357 111 R HA 0.260 4.602 4.340 0.003 0.000 0.296 111 R C -0.746 175.735 176.300 0.303 0.000 1.052 111 R CA -0.538 55.746 56.100 0.307 0.000 0.988 111 R CB 1.125 31.566 30.300 0.235 0.000 1.025 111 R HN 0.671 nan 8.270 nan 0.000 0.469 112 E N 4.186 124.458 120.200 0.119 0.000 2.224 112 E HA 0.326 4.678 4.350 0.003 0.000 0.265 112 E C -2.553 173.988 176.600 -0.099 0.000 0.878 112 E CA -2.478 53.853 56.400 -0.116 0.000 0.759 112 E CB 2.065 31.560 29.700 -0.341 0.000 1.164 112 E HN 0.202 nan 8.360 nan 0.000 0.414 113 P HA 0.034 nan 4.420 nan 0.000 0.266 113 P C -0.677 176.627 177.300 0.007 0.000 1.195 113 P CA 0.440 63.548 63.100 0.012 0.000 0.768 113 P CB 1.090 32.840 31.700 0.084 0.000 0.838 114 A N 2.679 125.482 122.820 -0.029 0.000 2.591 114 A HA 0.400 4.722 4.320 0.003 0.000 0.204 114 A C 1.076 178.593 177.584 -0.111 0.000 1.410 114 A CA 0.424 52.380 52.037 -0.135 0.000 1.065 114 A CB -0.433 18.377 19.000 -0.317 0.000 1.362 114 A HN 0.589 nan 8.150 nan 0.000 0.566 115 G N -0.046 108.674 108.800 -0.132 0.000 2.491 115 G HA2 0.394 4.356 3.960 0.003 0.000 0.238 115 G HA3 0.394 4.356 3.960 0.003 0.000 0.238 115 G C 0.367 175.233 174.900 -0.057 0.000 1.277 115 G CA -0.187 44.655 45.100 -0.431 0.000 0.851 115 G HN 0.083 nan 8.290 nan 0.000 0.573 116 L N 0.879 122.083 121.223 -0.032 0.000 2.592 116 L HA 0.230 4.572 4.340 0.003 0.000 0.227 116 L C 0.982 178.056 176.870 0.341 0.000 1.127 116 L CA -0.330 54.619 54.840 0.182 0.000 0.884 116 L CB -0.738 41.397 42.059 0.127 0.000 1.065 116 L HN 0.361 nan 8.230 nan 0.000 0.457 117 c N 1.367 120.336 118.600 0.615 0.000 2.376 117 c HA 0.485 5.057 4.570 0.003 0.000 0.335 117 c C -1.930 172.349 174.090 0.314 0.000 1.229 117 c CA -1.360 55.239 56.329 0.450 0.000 1.867 117 c CB 1.421 44.151 42.510 0.367 0.000 2.319 117 c HN 0.169 nan 8.230 nan 0.000 0.515 118 P HA 0.144 nan 4.420 nan 0.000 0.265 118 P C -1.036 176.355 177.300 0.151 0.000 1.193 118 P CA 0.320 63.453 63.100 0.055 0.000 0.765 118 P CB 0.332 31.924 31.700 -0.180 0.000 0.823 119 I N 3.556 124.174 120.570 0.079 0.000 2.347 119 I HA 0.241 4.413 4.170 0.003 0.000 0.283 119 I C 0.017 176.213 176.117 0.132 0.000 1.058 119 I CA -0.427 60.963 61.300 0.150 0.000 1.202 119 I CB -0.145 37.914 38.000 0.098 0.000 1.386 119 I HN 0.238 nan 8.210 nan 0.000 0.475 120 W N 6.076 127.458 121.300 0.137 0.000 2.381 120 W HA 0.453 5.115 4.660 0.004 0.000 0.321 120 W C 1.486 178.147 176.519 0.236 0.000 1.407 120 W CA 0.829 58.308 57.345 0.223 0.000 1.274 120 W CB 0.440 30.076 29.460 0.294 0.000 1.310 120 W HN 0.840 nan 8.180 nan 0.000 0.551 121 G N 2.107 111.132 108.800 0.375 0.000 2.199 121 G HA2 -0.358 3.604 3.960 0.003 0.000 0.254 121 G HA3 -0.358 3.604 3.960 0.003 0.000 0.254 121 G C 0.641 175.608 174.900 0.112 0.000 0.982 121 G CA 0.171 45.493 45.100 0.371 0.000 0.632 121 G HN 0.480 nan 8.290 nan 0.000 0.529 122 K N 1.254 121.571 120.400 -0.139 0.000 2.451 122 K HA 0.394 4.716 4.320 0.003 0.000 0.280 122 K C 0.415 176.975 176.600 -0.067 0.000 1.020 122 K CA 0.358 56.436 56.287 -0.348 0.000 1.008 122 K CB -0.122 32.059 32.500 -0.531 0.000 0.917 122 K HN 0.799 nan 8.250 nan 0.000 0.478 123 H N 1.429 120.280 119.070 -0.364 0.000 2.980 123 H HA 0.449 5.007 4.556 0.003 0.000 0.367 123 H C -0.947 173.872 175.328 -0.848 0.000 1.206 123 H CA -1.292 54.390 56.048 -0.610 0.000 1.126 123 H CB 0.915 30.445 29.762 -0.387 0.000 1.838 123 H HN 0.191 nan 8.280 nan 0.000 0.552 124 I N 1.735 121.406 120.570 -1.499 0.000 2.321 124 I HA 0.162 4.334 4.170 0.003 0.000 0.291 124 I C 0.321 176.050 176.117 -0.647 0.000 0.998 124 I CA -0.258 60.503 61.300 -0.898 0.000 1.227 124 I CB 1.044 38.607 38.000 -0.728 0.000 1.368 124 I HN 0.793 nan 8.210 nan 0.000 0.466 125 E N 6.010 126.033 120.200 -0.295 0.000 2.259 125 E HA 0.348 4.700 4.350 0.003 0.000 0.281 125 E C -1.270 175.353 176.600 0.038 0.000 1.027 125 E CA -0.656 55.690 56.400 -0.090 0.000 0.838 125 E CB 1.059 30.734 29.700 -0.042 0.000 1.066 125 E HN 0.268 nan 8.360 nan 0.000 0.401 126 L N 3.325 124.573 121.223 0.041 0.000 2.358 126 L HA 0.260 4.602 4.340 0.003 0.000 0.268 126 L C 0.209 177.144 176.870 0.108 0.000 1.032 126 L CA -0.117 54.797 54.840 0.123 0.000 0.805 126 L CB 1.303 43.296 42.059 -0.111 0.000 1.253 126 L HN 0.664 nan 8.230 nan 0.000 0.452 127 Q N 0.875 120.785 119.800 0.184 0.000 2.470 127 Q HA 0.306 4.648 4.340 0.003 0.000 0.389 127 Q C -0.765 175.264 176.000 0.048 0.000 0.888 127 Q CA -0.186 55.687 55.803 0.116 0.000 1.106 127 Q CB 0.977 29.811 28.738 0.161 0.000 1.368 127 Q HN 0.573 nan 8.270 nan 0.000 0.403 128 Q N 0.996 120.730 119.800 -0.110 0.000 2.317 128 Q HA 0.273 4.615 4.340 0.003 0.000 0.229 128 Q C -2.304 173.536 176.000 -0.266 0.000 0.984 128 Q CA -2.059 53.572 55.803 -0.286 0.000 0.911 128 Q CB 0.343 28.815 28.738 -0.442 0.000 1.217 128 Q HN 0.090 nan 8.270 nan 0.000 0.501 129 P HA -0.133 nan 4.420 nan 0.000 0.263 129 P C -1.006 176.247 177.300 -0.078 0.000 1.175 129 P CA 0.449 63.405 63.100 -0.239 0.000 0.761 129 P CB 0.334 31.850 31.700 -0.307 0.000 0.794 130 D N 4.265 124.662 120.400 -0.005 0.000 2.767 130 D HA 0.072 4.714 4.640 0.003 0.000 0.231 130 D C 0.801 177.144 176.300 0.072 0.000 1.105 130 D CA 0.547 54.569 54.000 0.036 0.000 1.024 130 D CB -0.491 40.324 40.800 0.025 0.000 1.123 130 D HN 0.411 nan 8.370 nan 0.000 0.470 131 R N -1.681 118.900 120.500 0.135 0.000 2.709 131 R HA 0.449 4.791 4.340 0.003 0.000 0.270 131 R C -3.355 173.054 176.300 0.182 0.000 1.038 131 R CA -1.534 54.651 56.100 0.141 0.000 0.872 131 R CB 0.385 30.764 30.300 0.131 0.000 1.259 131 R HN -0.284 nan 8.270 nan 0.000 0.473 132 P HA 0.014 nan 4.420 nan 0.000 0.264 132 P C -2.000 175.277 177.300 -0.038 0.000 1.179 132 P CA -0.649 62.458 63.100 0.013 0.000 0.763 132 P CB 0.335 32.034 31.700 -0.002 0.000 0.806 133 P HA 0.131 nan 4.420 nan 0.000 0.254 133 P C -0.968 176.121 177.300 -0.352 0.000 1.620 133 P CA -0.045 62.879 63.100 -0.294 0.000 1.050 133 P CB 0.001 31.504 31.700 -0.329 0.000 1.539 134 Y N 0.239 120.540 120.300 0.003 0.000 2.320 134 Y HA 0.357 4.909 4.550 0.003 0.000 0.334 134 Y C 1.856 177.741 175.900 -0.025 0.000 1.055 134 Y CA -0.595 57.494 58.100 -0.018 0.000 1.143 134 Y CB 1.254 39.697 38.460 -0.029 0.000 1.193 134 Y HN -0.236 nan 8.280 nan 0.000 0.477 135 R N 1.001 121.566 120.500 0.109 0.000 2.308 135 R HA 0.056 4.398 4.340 0.003 0.000 0.202 135 R C -0.208 176.113 176.300 0.034 0.000 0.898 135 R CA -0.001 56.129 56.100 0.051 0.000 1.046 135 R CB -0.024 30.288 30.300 0.021 0.000 1.026 135 R HN 0.799 nan 8.270 nan 0.000 0.512 136 N N 2.325 121.034 118.700 0.015 0.000 2.714 136 N HA -0.200 4.542 4.740 0.003 0.000 0.252 136 N C -0.845 174.665 175.510 -0.000 0.000 1.014 136 N CA 0.842 53.875 53.050 -0.028 0.000 0.735 136 N CB -1.045 37.436 38.487 -0.010 0.000 0.924 136 N HN 0.283 nan 8.380 nan 0.000 0.540 137 N N 0.233 118.933 118.700 0.001 0.000 2.558 137 N HA 0.121 4.863 4.740 0.003 0.000 0.285 137 N C 0.797 176.325 175.510 0.030 0.000 1.112 137 N CA -0.755 52.321 53.050 0.043 0.000 0.857 137 N CB 0.238 38.730 38.487 0.008 0.000 1.376 137 N HN 0.146 nan 8.380 nan 0.000 0.526 138 F N 2.782 122.592 119.950 -0.233 0.000 2.307 138 F HA 0.031 4.561 4.527 0.005 0.000 0.301 138 F C 0.577 176.266 175.800 -0.186 0.000 1.076 138 F CA 0.651 58.425 58.000 -0.376 0.000 1.383 138 F CB 0.047 38.644 39.000 -0.672 0.000 1.055 138 F HN 0.344 nan 8.300 nan 0.000 0.526 139 L N 0.466 121.298 121.223 -0.653 0.000 2.599 139 L HA 0.085 4.427 4.340 0.003 0.000 0.230 139 L C 0.921 177.605 176.870 -0.309 0.000 1.141 139 L CA 0.003 54.399 54.840 -0.739 0.000 0.877 139 L CB -0.650 40.833 42.059 -0.960 0.000 1.009 139 L HN 0.088 nan 8.230 nan 0.000 0.447 140 E N 0.828 120.941 120.200 -0.144 0.000 2.390 140 E HA 0.036 4.388 4.350 0.003 0.000 0.261 140 E C -0.475 176.132 176.600 0.012 0.000 1.076 140 E CA -0.247 56.132 56.400 -0.035 0.000 0.905 140 E CB 0.630 30.330 29.700 -0.001 0.000 0.984 140 E HN 0.016 nan 8.360 nan 0.000 0.427 141 D N 0.979 121.390 120.400 0.018 0.000 2.525 141 D HA -0.018 4.624 4.640 0.003 0.000 0.235 141 D C 0.116 176.454 176.300 0.063 0.000 1.137 141 D CA 0.058 54.064 54.000 0.010 0.000 0.868 141 D CB 0.388 41.184 40.800 -0.006 0.000 1.180 141 D HN 0.180 nan 8.370 nan 0.000 0.465 142 V N 1.416 121.351 119.914 0.034 0.000 2.872 142 V HA 0.071 4.193 4.120 0.003 0.000 0.302 142 V C -1.971 174.179 176.094 0.094 0.000 1.166 142 V CA -1.022 61.310 62.300 0.053 0.000 1.298 142 V CB -0.386 31.251 31.823 -0.311 0.000 0.894 142 V HN 0.468 nan 8.190 nan 0.000 0.509 143 P HA 0.226 nan 4.420 nan 0.000 0.277 143 P C -0.047 177.482 177.300 0.382 0.000 1.240 143 P CA -0.125 63.146 63.100 0.285 0.000 0.798 143 P CB 1.244 33.146 31.700 0.336 0.000 0.979 144 T N 0.280 114.998 114.554 0.274 0.000 2.816 144 T HA 0.069 4.421 4.350 0.003 0.000 0.282 144 T C 1.435 176.325 174.700 0.317 0.000 0.993 144 T CA 0.010 62.293 62.100 0.304 0.000 0.994 144 T CB 0.182 69.148 68.868 0.164 0.000 1.025 144 T HN 0.305 nan 8.240 nan 0.000 0.529 145 E N 0.924 121.307 120.200 0.305 0.000 2.085 145 E HA -0.109 4.243 4.350 0.003 0.000 0.194 145 E C 2.102 178.644 176.600 -0.097 0.000 0.994 145 E CA 1.426 57.826 56.400 -0.000 0.000 0.801 145 E CB -0.060 29.710 29.700 0.118 0.000 0.743 145 E HN 0.605 nan 8.360 nan 0.000 0.453 146 K N 0.798 121.193 120.400 -0.008 0.000 2.063 146 K HA -0.254 4.068 4.320 0.003 0.000 0.208 146 K C 1.847 178.423 176.600 -0.041 0.000 1.048 146 K CA 1.700 57.967 56.287 -0.034 0.000 0.928 146 K CB 0.005 32.503 32.500 -0.003 0.000 0.713 146 K HN 0.118 nan 8.250 nan 0.000 0.442 147 E N -0.875 119.331 120.200 0.010 0.000 2.110 147 E HA -0.218 4.134 4.350 0.003 0.000 0.193 147 E C 1.779 178.392 176.600 0.020 0.000 0.988 147 E CA 1.416 57.826 56.400 0.017 0.000 0.804 147 E CB -0.145 29.590 29.700 0.058 0.000 0.745 147 E HN 0.457 nan 8.360 nan 0.000 0.458 148 Y N 1.488 121.691 120.300 -0.162 0.000 2.286 148 Y HA -0.110 4.442 4.550 0.003 0.000 0.293 148 Y C 1.869 177.630 175.900 -0.232 0.000 1.124 148 Y CA 0.931 58.893 58.100 -0.230 0.000 1.178 148 Y CB 0.286 38.458 38.460 -0.480 0.000 1.010 148 Y HN -0.150 nan 8.280 nan 0.000 0.536 149 K N 0.268 120.434 120.400 -0.391 0.000 2.044 149 K HA -0.270 4.052 4.320 0.003 0.000 0.210 149 K C 2.016 178.479 176.600 -0.228 0.000 1.049 149 K CA 2.148 58.219 56.287 -0.360 0.000 0.927 149 K CB -0.276 32.077 32.500 -0.244 0.000 0.713 149 K HN 0.490 nan 8.250 nan 0.000 0.443 150 Q N 0.238 119.952 119.800 -0.143 0.000 2.119 150 Q HA -0.112 4.230 4.340 0.003 0.000 0.201 150 Q C 2.263 178.210 176.000 -0.087 0.000 0.972 150 Q CA 1.813 57.556 55.803 -0.099 0.000 0.847 150 Q CB 0.051 28.745 28.738 -0.073 0.000 0.903 150 Q HN 0.373 nan 8.270 nan 0.000 0.433 151 S N -0.912 114.744 115.700 -0.073 0.000 2.425 151 S HA 0.185 4.657 4.470 0.003 0.000 0.225 151 S C 1.151 175.768 174.600 0.027 0.000 1.024 151 S CA 0.252 58.426 58.200 -0.042 0.000 0.951 151 S CB -0.173 62.994 63.200 -0.054 0.000 0.796 151 S HN 0.517 nan 8.310 nan 0.000 0.498 152 G N 1.752 110.532 108.800 -0.033 0.000 2.750 152 G HA2 -0.202 3.760 3.960 0.003 0.000 0.228 152 G HA3 -0.202 3.760 3.960 0.003 0.000 0.228 152 G C -0.856 174.162 174.900 0.196 0.000 1.367 152 G CA -0.334 44.759 45.100 -0.011 0.000 0.871 152 G HN 0.524 nan 8.290 nan 0.000 0.560 153 N N 2.038 120.862 118.700 0.207 0.000 2.530 153 N HA 0.539 5.281 4.740 0.003 0.000 0.273 153 N C -1.857 173.807 175.510 0.257 0.000 1.173 153 N CA -0.531 52.691 53.050 0.287 0.000 0.967 153 N CB 1.127 39.736 38.487 0.203 0.000 1.109 153 N HN 0.518 nan 8.380 nan 0.000 0.453 154 P HA 0.243 nan 4.420 nan 0.000 0.283 154 P C -0.165 177.353 177.300 0.363 0.000 1.278 154 P CA -0.809 62.443 63.100 0.253 0.000 0.834 154 P CB 0.855 32.696 31.700 0.235 0.000 1.150 155 L N 2.600 123.873 121.223 0.085 0.000 2.720 155 L HA -0.028 4.314 4.340 0.003 0.000 0.289 155 L C -1.647 175.451 176.870 0.380 0.000 1.232 155 L CA 0.458 55.300 54.840 0.004 0.000 0.915 155 L CB -0.878 40.910 42.059 -0.452 0.000 1.184 155 L HN 0.403 nan 8.230 nan 0.000 0.491 156 P HA 0.467 nan 4.420 nan 0.000 0.317 156 P C 0.071 177.512 177.300 0.234 0.000 1.307 156 P CA 0.301 63.548 63.100 0.245 0.000 0.749 156 P CB 0.745 32.370 31.700 -0.124 0.000 1.377 157 G N -2.049 106.839 108.800 0.147 0.000 2.681 157 G HA2 0.206 4.168 3.960 0.003 0.000 0.220 157 G HA3 0.206 4.168 3.960 0.003 0.000 0.220 157 G C -0.084 174.932 174.900 0.193 0.000 1.353 157 G CA -0.291 44.902 45.100 0.155 0.000 0.872 157 G HN 0.802 nan 8.290 nan 0.000 0.557 158 G N -3.019 105.921 108.800 0.234 0.000 3.252 158 G HA2 0.674 4.636 3.960 0.003 0.000 0.181 158 G HA3 0.674 4.636 3.960 0.003 0.000 0.181 158 G C -0.056 175.204 174.900 0.599 0.000 1.187 158 G CA 0.364 45.638 45.100 0.290 0.000 0.886 158 G HN 0.690 nan 8.290 nan 0.000 0.615 159 F N 0.553 120.583 119.950 0.134 0.000 2.706 159 F HA 0.385 4.914 4.527 0.003 0.000 0.308 159 F C 1.126 176.937 175.800 0.018 0.000 1.095 159 F CA -1.263 56.825 58.000 0.146 0.000 1.244 159 F CB -0.108 39.010 39.000 0.198 0.000 1.063 159 F HN 0.202 nan 8.300 nan 0.000 0.582 160 N N 1.849 120.627 118.700 0.131 0.000 2.497 160 N HA 0.005 4.747 4.740 0.003 0.000 0.268 160 N C -0.272 175.175 175.510 -0.105 0.000 1.171 160 N CA -0.034 53.027 53.050 0.018 0.000 0.948 160 N CB 0.930 39.432 38.487 0.025 0.000 1.069 160 N HN 0.212 nan 8.380 nan 0.000 0.460 161 L N 4.005 125.105 121.223 -0.204 0.000 2.513 161 L HA -0.009 4.333 4.340 0.003 0.000 0.272 161 L C 1.072 177.690 176.870 -0.419 0.000 1.187 161 L CA -0.048 54.497 54.840 -0.491 0.000 0.895 161 L CB 0.373 42.112 42.059 -0.533 0.000 1.147 161 L HN 0.692 nan 8.230 nan 0.000 0.483 162 N N 3.429 121.768 118.700 -0.602 0.000 2.177 162 N HA 0.037 4.779 4.740 0.003 0.000 0.218 162 N C -0.360 175.081 175.510 -0.115 0.000 1.182 162 N CA -0.381 52.501 53.050 -0.279 0.000 0.882 162 N CB 0.010 38.374 38.487 -0.206 0.000 1.052 162 N HN 0.259 nan 8.380 nan 0.000 0.519 163 F N 1.928 121.763 119.950 -0.192 0.000 2.595 163 F HA 0.189 4.718 4.527 0.002 0.000 0.359 163 F C 1.218 176.985 175.800 -0.056 0.000 1.147 163 F CA -1.338 56.580 58.000 -0.137 0.000 1.341 163 F CB 0.285 39.196 39.000 -0.149 0.000 1.104 163 F HN -0.057 nan 8.300 nan 0.000 0.603 164 V N -0.672 119.343 119.914 0.169 0.000 2.769 164 V HA 0.616 4.738 4.120 0.003 0.000 0.312 164 V C 0.048 176.185 176.094 0.072 0.000 1.061 164 V CA -0.821 61.540 62.300 0.103 0.000 0.931 164 V CB 1.384 33.247 31.823 0.067 0.000 1.010 164 V HN 0.721 nan 8.190 nan 0.000 0.433 165 T N 5.565 120.162 114.554 0.073 0.000 2.855 165 T HA 0.194 4.546 4.350 0.003 0.000 0.322 165 T C -1.571 173.145 174.700 0.027 0.000 1.088 165 T CA 0.295 62.425 62.100 0.050 0.000 1.104 165 T CB 0.655 69.562 68.868 0.065 0.000 0.996 165 T HN 0.817 nan 8.240 nan 0.000 0.549 166 P HA -0.049 nan 4.420 nan 0.000 0.218 166 P C 1.220 178.529 177.300 0.014 0.000 1.146 166 P CA 0.877 63.981 63.100 0.007 0.000 0.813 166 P CB 0.080 31.781 31.700 0.002 0.000 0.778 167 S N -1.920 113.794 115.700 0.023 0.000 2.607 167 S HA 0.235 4.707 4.470 0.003 0.000 0.224 167 S C 1.552 176.168 174.600 0.026 0.000 0.969 167 S CA 0.814 59.029 58.200 0.024 0.000 0.927 167 S CB -0.740 62.478 63.200 0.030 0.000 0.772 167 S HN 0.366 nan 8.310 nan 0.000 0.533 168 G N 0.913 109.731 108.800 0.029 0.000 2.141 168 G HA2 -0.223 3.739 3.960 0.003 0.000 0.242 168 G HA3 -0.223 3.739 3.960 0.003 0.000 0.242 168 G C -0.169 174.754 174.900 0.039 0.000 0.982 168 G CA -0.304 44.813 45.100 0.029 0.000 0.662 168 G HN 0.459 nan 8.290 nan 0.000 0.527 169 Q N 0.175 120.009 119.800 0.057 0.000 2.259 169 Q HA 0.623 4.965 4.340 0.003 0.000 0.249 169 Q C 0.675 176.736 176.000 0.101 0.000 0.914 169 Q CA -0.411 55.439 55.803 0.079 0.000 0.904 169 Q CB 0.637 29.443 28.738 0.115 0.000 1.213 169 Q HN 0.214 nan 8.270 nan 0.000 0.428 170 R N 2.710 123.268 120.500 0.097 0.000 2.389 170 R HA 0.187 4.529 4.340 0.003 0.000 0.295 170 R C 0.568 176.994 176.300 0.209 0.000 1.075 170 R CA 0.063 56.229 56.100 0.110 0.000 1.005 170 R CB 0.480 30.813 30.300 0.056 0.000 0.987 170 R HN 0.789 nan 8.270 nan 0.000 0.452 171 I N -0.080 120.610 120.570 0.200 0.000 2.716 171 I HA -0.067 4.105 4.170 0.003 0.000 0.259 171 I C 0.813 177.132 176.117 0.338 0.000 1.172 171 I CA 0.862 62.332 61.300 0.283 0.000 1.478 171 I CB 0.139 38.245 38.000 0.177 0.000 1.104 171 I HN 0.364 nan 8.210 nan 0.000 0.439 172 S N 0.760 116.570 115.700 0.183 0.000 2.543 172 S HA 0.447 4.919 4.470 0.003 0.000 0.271 172 S C -2.768 171.852 174.600 0.035 0.000 1.148 172 S CA -1.079 57.200 58.200 0.132 0.000 0.914 172 S CB 2.133 65.389 63.200 0.093 0.000 1.096 172 S HN -0.185 nan 8.310 nan 0.000 0.471 173 P HA 0.372 nan 4.420 nan 0.000 0.276 173 P C -1.269 175.995 177.300 -0.059 0.000 1.244 173 P CA -0.368 62.584 63.100 -0.246 0.000 0.801 173 P CB 0.333 31.623 31.700 -0.683 0.000 1.006 174 F N 3.023 122.858 119.950 -0.191 0.000 2.482 174 F HA 0.447 4.973 4.527 -0.002 0.000 0.331 174 F C -2.218 173.448 175.800 -0.224 0.000 1.115 174 F CA -2.667 55.198 58.000 -0.224 0.000 0.955 174 F CB 1.992 40.743 39.000 -0.415 0.000 1.136 174 F HN 0.145 nan 8.300 nan 0.000 0.452 175 P HA 0.047 nan 4.420 nan 0.000 0.280 175 P C 0.413 177.622 177.300 -0.152 0.000 1.244 175 P CA -0.323 62.600 63.100 -0.296 0.000 0.784 175 P CB 1.213 32.702 31.700 -0.351 0.000 0.913 176 M N 2.909 122.495 119.600 -0.024 0.000 2.195 176 M HA -0.193 4.289 4.480 0.003 0.000 0.260 176 M C 1.858 178.146 176.300 -0.019 0.000 1.066 176 M CA 1.813 57.123 55.300 0.015 0.000 1.089 176 M CB -1.277 31.380 32.600 0.094 0.000 1.377 176 M HN 0.518 nan 8.290 nan 0.000 0.411 177 E N -0.606 119.563 120.200 -0.052 0.000 2.110 177 E HA -0.188 4.164 4.350 0.003 0.000 0.193 177 E C 1.969 178.539 176.600 -0.051 0.000 0.988 177 E CA 1.199 57.571 56.400 -0.047 0.000 0.804 177 E CB -0.171 29.494 29.700 -0.058 0.000 0.745 177 E HN 0.578 nan 8.360 nan 0.000 0.458 178 L N 0.439 121.604 121.223 -0.096 0.000 2.093 178 L HA -0.186 4.156 4.340 0.003 0.000 0.208 178 L C 2.464 179.384 176.870 0.084 0.000 1.085 178 L CA 0.757 55.571 54.840 -0.042 0.000 0.755 178 L CB -0.273 41.664 42.059 -0.203 0.000 0.904 178 L HN 0.272 nan 8.230 nan 0.000 0.435 179 L N -0.128 121.150 121.223 0.092 0.000 2.056 179 L HA -0.201 4.141 4.340 0.003 0.000 0.207 179 L C 2.642 179.515 176.870 0.005 0.000 1.078 179 L CA 1.476 56.333 54.840 0.028 0.000 0.749 179 L CB -0.580 41.455 42.059 -0.040 0.000 0.901 179 L HN 0.419 nan 8.230 nan 0.000 0.433 180 E N 0.379 120.581 120.200 0.003 0.000 2.347 180 E HA -0.207 4.145 4.350 0.003 0.000 0.196 180 E C 1.702 178.307 176.600 0.008 0.000 1.008 180 E CA 0.840 57.243 56.400 0.005 0.000 0.852 180 E CB -0.067 29.639 29.700 0.009 0.000 0.783 180 E HN 0.453 nan 8.360 nan 0.000 0.505 181 K N 0.509 120.915 120.400 0.009 0.000 2.356 181 K HA 0.044 4.366 4.320 0.003 0.000 0.195 181 K C 0.535 177.145 176.600 0.017 0.000 1.037 181 K CA -0.104 56.189 56.287 0.010 0.000 1.014 181 K CB 0.111 32.613 32.500 0.004 0.000 0.815 181 K HN -0.007 nan 8.250 nan 0.000 0.507 182 N N 0.882 119.596 118.700 0.023 0.000 2.411 182 N HA 0.021 4.763 4.740 0.003 0.000 0.259 182 N C 0.280 175.800 175.510 0.015 0.000 1.103 182 N CA 0.350 53.414 53.050 0.024 0.000 0.954 182 N CB 1.358 39.860 38.487 0.026 0.000 1.085 182 N HN -0.193 nan 8.380 nan 0.000 0.485 183 S N 3.030 118.739 115.700 0.016 0.000 2.419 183 S HA -0.145 4.327 4.470 0.003 0.000 0.233 183 S C 1.461 176.070 174.600 0.014 0.000 1.016 183 S CA 0.966 59.174 58.200 0.014 0.000 0.974 183 S CB -0.209 62.999 63.200 0.013 0.000 0.786 183 S HN 0.764 nan 8.310 nan 0.000 0.492 184 N N 0.526 119.235 118.700 0.015 0.000 2.396 184 N HA 0.010 4.752 4.740 0.003 0.000 0.180 184 N C -0.045 175.478 175.510 0.020 0.000 1.028 184 N CA 0.585 53.646 53.050 0.018 0.000 0.893 184 N CB 0.076 38.574 38.487 0.018 0.000 0.967 184 N HN 0.188 nan 8.380 nan 0.000 0.440 185 I N 1.427 122.006 120.570 0.016 0.000 2.337 185 I HA 0.069 4.241 4.170 0.003 0.000 0.291 185 I C 0.623 176.747 176.117 0.012 0.000 1.046 185 I CA 0.147 61.456 61.300 0.014 0.000 1.324 185 I CB 1.471 39.472 38.000 0.001 0.000 1.409 185 I HN 0.041 nan 8.210 nan 0.000 0.494 186 K N 4.188 124.596 120.400 0.014 0.000 2.348 186 K HA 0.262 4.584 4.320 0.003 0.000 0.194 186 K C 0.821 177.428 176.600 0.012 0.000 1.052 186 K CA 0.038 56.333 56.287 0.013 0.000 1.004 186 K CB 0.272 32.780 32.500 0.014 0.000 0.873 186 K HN 0.687 nan 8.250 nan 0.000 0.523 187 A N 1.107 123.934 122.820 0.011 0.000 2.587 187 A HA 0.016 4.338 4.320 0.003 0.000 0.233 187 A C 1.266 178.866 177.584 0.026 0.000 1.049 187 A CA 0.768 52.818 52.037 0.022 0.000 0.754 187 A CB 0.059 19.072 19.000 0.022 0.000 0.977 187 A HN 0.375 nan 8.150 nan 0.000 0.509 188 S N 0.709 116.428 115.700 0.033 0.000 2.496 188 S HA 0.087 4.559 4.470 0.003 0.000 0.224 188 S C 0.824 175.456 174.600 0.054 0.000 0.996 188 S CA 0.859 59.078 58.200 0.032 0.000 0.927 188 S CB -0.601 62.608 63.200 0.016 0.000 0.774 188 S HN 1.480 nan 8.310 nan 0.000 0.524 189 T N -1.471 113.135 114.554 0.086 0.000 2.924 189 T HA 0.480 4.832 4.350 0.003 0.000 0.291 189 T C -0.069 174.685 174.700 0.091 0.000 1.045 189 T CA -0.699 61.478 62.100 0.128 0.000 1.015 189 T CB 1.599 70.600 68.868 0.221 0.000 1.103 189 T HN -0.162 nan 8.240 nan 0.000 0.496 190 D N 0.451 120.911 120.400 0.100 0.000 2.123 190 D HA -0.092 4.550 4.640 0.003 0.000 0.196 190 D C 1.934 178.055 176.300 -0.299 0.000 0.992 190 D CA 0.887 54.861 54.000 -0.042 0.000 0.833 190 D CB -0.086 40.764 40.800 0.083 0.000 0.954 190 D HN 0.456 nan 8.370 nan 0.000 0.455 191 L N 0.589 121.748 121.223 -0.106 0.000 2.093 191 L HA -0.065 4.277 4.340 0.003 0.000 0.208 191 L C 2.201 178.887 176.870 -0.308 0.000 1.085 191 L CA 1.501 56.162 54.840 -0.299 0.000 0.755 191 L CB -0.460 41.603 42.059 0.006 0.000 0.904 191 L HN 0.056 nan 8.230 nan 0.000 0.435 192 G N -0.640 108.138 108.800 -0.036 0.000 2.403 192 G HA2 -0.213 3.749 3.960 0.003 0.000 0.216 192 G HA3 -0.213 3.749 3.960 0.003 0.000 0.216 192 G C 1.626 176.463 174.900 -0.107 0.000 1.154 192 G CA 0.202 45.323 45.100 0.036 0.000 0.784 192 G HN 0.303 nan 8.290 nan 0.000 0.538 193 R N -0.544 119.881 120.500 -0.125 0.000 2.081 193 R HA -0.074 4.268 4.340 0.003 0.000 0.235 193 R C 2.613 178.792 176.300 -0.201 0.000 1.131 193 R CA 1.268 57.288 56.100 -0.133 0.000 0.960 193 R CB -0.859 29.374 30.300 -0.112 0.000 0.856 193 R HN 0.430 nan 8.270 nan 0.000 0.436 194 c N 0.500 118.880 118.600 -0.368 0.000 2.432 194 c HA -0.015 4.557 4.570 0.003 0.000 0.277 194 c C 2.923 176.639 174.090 -0.624 0.000 1.249 194 c CA 0.987 57.073 56.329 -0.406 0.000 1.725 194 c CB -0.934 41.250 42.510 -0.543 0.000 2.028 194 c HN 0.574 nan 8.230 nan 0.000 0.477 195 A N -0.139 122.163 122.820 -0.862 0.000 1.933 195 A HA -0.224 4.098 4.320 0.003 0.000 0.218 195 A C 2.179 179.539 177.584 -0.373 0.000 1.175 195 A CA 2.012 53.479 52.037 -0.950 0.000 0.628 195 A CB -0.870 17.790 19.000 -0.567 0.000 0.814 195 A HN 0.834 nan 8.150 nan 0.000 0.444 196 E N -1.358 118.720 120.200 -0.203 0.000 2.072 196 E HA -0.190 4.162 4.350 0.003 0.000 0.191 196 E C 1.775 178.382 176.600 0.012 0.000 0.985 196 E CA 1.155 57.528 56.400 -0.044 0.000 0.801 196 E CB -0.300 29.390 29.700 -0.018 0.000 0.750 196 E HN 0.519 nan 8.360 nan 0.000 0.452 197 F N 1.534 121.367 119.950 -0.194 0.000 2.091 197 F HA -0.248 4.280 4.527 0.003 0.000 0.299 197 F C 2.019 177.716 175.800 -0.173 0.000 1.103 197 F CA 1.801 59.678 58.000 -0.205 0.000 1.228 197 F CB -0.787 38.062 39.000 -0.252 0.000 0.984 197 F HN 0.122 nan 8.300 nan 0.000 0.477 198 A N 0.121 122.762 122.820 -0.299 0.000 1.858 198 A HA -0.134 4.188 4.320 0.003 0.000 0.216 198 A C 1.237 178.672 177.584 -0.248 0.000 1.190 198 A CA 0.555 52.416 52.037 -0.294 0.000 0.617 198 A CB -1.508 17.424 19.000 -0.114 0.000 0.827 198 A HN 0.327 nan 8.150 nan 0.000 0.443 199 F N 0.392 120.140 119.950 -0.337 0.000 2.629 199 F HA 0.127 4.656 4.527 0.003 0.000 0.369 199 F C 1.263 176.890 175.800 -0.289 0.000 1.125 199 F CA 1.579 59.370 58.000 -0.348 0.000 1.330 199 F CB 0.363 39.191 39.000 -0.286 0.000 1.071 199 F HN 0.461 nan 8.300 nan 0.000 0.595 200 K N 0.592 120.564 120.400 -0.714 0.000 3.583 200 K HA -0.163 4.159 4.320 0.003 0.000 0.287 200 K C -0.208 176.172 176.600 -0.367 0.000 1.269 200 K CA 1.122 57.165 56.287 -0.406 0.000 0.998 200 K CB -1.758 30.634 32.500 -0.180 0.000 1.284 200 K HN 0.634 nan 8.250 nan 0.000 0.472 201 T N 1.675 115.983 114.554 -0.411 0.000 2.833 201 T HA 0.499 4.851 4.350 0.003 0.000 0.297 201 T C -0.314 174.244 174.700 -0.236 0.000 1.015 201 T CA -0.481 61.427 62.100 -0.320 0.000 0.963 201 T CB 1.608 70.214 68.868 -0.437 0.000 0.955 201 T HN 0.199 nan 8.240 nan 0.000 0.449 202 V N 0.816 120.623 119.914 -0.178 0.000 2.864 202 V HA 0.997 5.119 4.120 0.003 0.000 0.314 202 V C 0.256 176.298 176.094 -0.087 0.000 1.073 202 V CA -1.636 60.527 62.300 -0.228 0.000 0.956 202 V CB 1.327 33.025 31.823 -0.208 0.000 1.023 202 V HN 0.924 nan 8.190 nan 0.000 0.435 203 A N 5.156 127.874 122.820 -0.170 0.000 2.498 203 A HA 0.594 4.916 4.320 0.003 0.000 0.239 203 A C 0.153 177.822 177.584 0.142 0.000 1.068 203 A CA -0.108 51.999 52.037 0.117 0.000 0.766 203 A CB -0.094 18.964 19.000 0.096 0.000 1.003 203 A HN 0.847 nan 8.150 nan 0.000 0.497 204 M N 2.665 122.386 119.600 0.202 0.000 2.180 204 M HA 0.516 4.998 4.480 0.003 0.000 0.350 204 M C -0.817 175.549 176.300 0.110 0.000 1.125 204 M CA -0.064 55.299 55.300 0.105 0.000 1.031 204 M CB 0.788 33.416 32.600 0.046 0.000 1.623 204 M HN 0.792 nan 8.290 nan 0.000 0.451 208 N N 1.127 119.823 118.700 -0.006 0.000 2.701 208 N HA -0.271 4.471 4.740 0.003 0.000 0.257 208 N C -0.491 175.020 175.510 0.001 0.000 0.969 208 N CA 0.947 53.992 53.050 -0.008 0.000 0.786 208 N CB -0.609 37.866 38.487 -0.020 0.000 0.917 208 N HN 0.435 nan 8.380 nan 0.000 0.541 209 K N 0.720 121.126 120.400 0.011 0.000 2.262 209 K HA 0.531 4.853 4.320 0.003 0.000 0.282 209 K C 0.156 176.765 176.600 0.015 0.000 1.066 209 K CA -0.546 55.747 56.287 0.011 0.000 0.901 209 K CB 0.660 33.170 32.500 0.016 0.000 1.089 209 K HN 0.243 nan 8.250 nan 0.000 0.476 210 A N 3.982 126.802 122.820 0.000 0.000 2.598 210 A HA 0.018 4.340 4.320 0.003 0.000 0.239 210 A C -0.057 177.523 177.584 -0.007 0.000 1.032 210 A CA 0.537 52.566 52.037 -0.013 0.000 0.760 210 A CB -0.100 18.878 19.000 -0.036 0.000 0.946 210 A HN 0.837 nan 8.150 nan 0.000 0.512 211 T N 1.739 116.289 114.554 -0.007 0.000 2.919 211 T HA 0.470 4.822 4.350 0.003 0.000 0.282 211 T C 0.732 175.416 174.700 -0.027 0.000 1.020 211 T CA -0.522 61.584 62.100 0.011 0.000 0.994 211 T CB 1.268 70.169 68.868 0.055 0.000 1.180 211 T HN 0.531 nan 8.240 nan 0.000 0.566 212 K N -0.144 120.254 120.400 -0.003 0.000 2.397 212 K HA 0.248 4.570 4.320 0.003 0.000 0.202 212 K C -0.772 175.802 176.600 -0.043 0.000 1.022 212 K CA -0.116 56.153 56.287 -0.029 0.000 1.141 212 K CB -0.064 32.438 32.500 0.003 0.000 0.857 212 K HN 0.430 nan 8.250 nan 0.000 0.514 213 Y N 1.508 121.687 120.300 -0.201 0.000 2.350 213 Y HA 0.252 4.804 4.550 0.003 0.000 0.340 213 Y C -0.412 175.182 175.900 -0.510 0.000 1.006 213 Y CA -0.614 57.280 58.100 -0.342 0.000 1.166 213 Y CB 0.509 38.674 38.460 -0.493 0.000 1.168 213 Y HN -0.123 nan 8.280 nan 0.000 0.502 214 R N 5.302 125.345 120.500 -0.762 0.000 2.514 214 R HA 0.312 4.654 4.340 0.003 0.000 0.301 214 R C -1.383 174.492 176.300 -0.708 0.000 0.962 214 R CA -0.942 54.745 56.100 -0.687 0.000 0.882 214 R CB 1.555 31.527 30.300 -0.546 0.000 1.143 214 R HN 0.644 nan 8.270 nan 0.000 0.452 215 Y N 2.874 123.019 120.300 -0.259 0.000 2.411 215 Y HA 0.127 4.679 4.550 0.002 0.000 0.333 215 Y C -1.464 174.360 175.900 -0.127 0.000 1.186 215 Y CA -1.708 56.294 58.100 -0.163 0.000 1.381 215 Y CB 0.216 38.643 38.460 -0.056 0.000 1.273 215 Y HN 0.344 nan 8.280 nan 0.000 0.546 216 P HA 0.085 nan 4.420 nan 0.000 0.274 216 P C -1.072 176.183 177.300 -0.075 0.000 1.237 216 P CA -0.124 62.913 63.100 -0.105 0.000 0.793 216 P CB 0.753 32.302 31.700 -0.251 0.000 0.977 217 F N -0.487 119.301 119.950 -0.269 0.000 2.579 217 F HA 0.737 5.267 4.527 0.005 0.000 0.324 217 F C -1.455 174.230 175.800 -0.192 0.000 1.058 217 F CA -1.457 56.452 58.000 -0.151 0.000 0.944 217 F CB 1.194 40.156 39.000 -0.065 0.000 1.245 217 F HN 0.006 nan 8.300 nan 0.000 0.477 218 V N 2.993 123.001 119.914 0.157 0.000 2.483 218 V HA 0.234 4.356 4.120 0.003 0.000 0.297 218 V C -1.487 174.865 176.094 0.429 0.000 1.027 218 V CA -0.720 61.668 62.300 0.146 0.000 0.855 218 V CB 1.257 33.126 31.823 0.076 0.000 0.995 218 V HN 0.794 nan 8.190 nan 0.000 0.424 219 Y N 4.002 124.472 120.300 0.284 0.000 2.383 219 Y HA 0.422 4.974 4.550 0.003 0.000 0.344 219 Y C 0.251 176.180 175.900 0.047 0.000 0.986 219 Y CA -1.249 56.950 58.100 0.165 0.000 1.175 219 Y CB 0.993 39.514 38.460 0.101 0.000 1.152 219 Y HN 0.717 nan 8.280 nan 0.000 0.511 220 D N 3.962 124.146 120.400 -0.361 0.000 2.422 220 D HA 0.073 4.715 4.640 0.003 0.000 0.227 220 D C 0.546 176.304 176.300 -0.905 0.000 1.190 220 D CA 0.376 54.158 54.000 -0.363 0.000 0.905 220 D CB 1.047 41.803 40.800 -0.073 0.000 1.034 220 D HN 0.704 nan 8.370 nan 0.000 0.507 221 S N 3.299 118.447 115.700 -0.919 0.000 2.419 221 S HA -0.143 4.329 4.470 0.003 0.000 0.233 221 S C 1.641 175.951 174.600 -0.484 0.000 1.016 221 S CA 0.739 58.329 58.200 -1.016 0.000 0.974 221 S CB 0.186 62.806 63.200 -0.967 0.000 0.786 221 S HN 0.556 nan 8.310 nan 0.000 0.492 222 K N 1.201 121.451 120.400 -0.250 0.000 2.021 222 K HA 0.019 4.341 4.320 0.003 0.000 0.205 222 K C 1.677 178.170 176.600 -0.177 0.000 1.047 222 K CA 1.017 57.182 56.287 -0.202 0.000 0.943 222 K CB -0.068 32.217 32.500 -0.359 0.000 0.725 222 K HN 0.142 nan 8.250 nan 0.000 0.439 223 K N 0.464 120.762 120.400 -0.171 0.000 2.432 223 K HA 0.038 4.360 4.320 0.003 0.000 0.196 223 K C -0.187 176.328 176.600 -0.141 0.000 1.038 223 K CA 0.278 56.487 56.287 -0.130 0.000 0.986 223 K CB 0.134 32.581 32.500 -0.088 0.000 0.782 223 K HN 0.197 nan 8.250 nan 0.000 0.485 224 R N 0.587 120.954 120.500 -0.222 0.000 3.332 224 R HA -0.147 4.195 4.340 0.003 0.000 0.263 224 R C -1.020 175.254 176.300 -0.044 0.000 1.053 224 R CA 0.353 56.381 56.100 -0.119 0.000 0.705 224 R CB -2.247 28.048 30.300 -0.009 0.000 1.166 224 R HN 0.170 nan 8.270 nan 0.000 0.427 225 L N -0.107 121.041 121.223 -0.125 0.000 2.410 225 L HA 0.430 4.772 4.340 0.003 0.000 0.270 225 L C 0.043 176.917 176.870 0.008 0.000 0.983 225 L CA -0.979 53.808 54.840 -0.089 0.000 0.822 225 L CB 2.308 44.253 42.059 -0.190 0.000 1.285 225 L HN 0.200 nan 8.230 nan 0.000 0.409 226 c N 3.592 122.237 118.600 0.074 0.000 2.265 226 c HA 0.434 5.006 4.570 0.003 0.000 0.332 226 c C 0.028 174.155 174.090 0.062 0.000 1.248 226 c CA -0.335 56.126 56.329 0.220 0.000 1.727 226 c CB -0.498 42.139 42.510 0.211 0.000 2.348 226 c HN 0.630 nan 8.230 nan 0.000 0.519 227 H N 6.139 125.331 119.070 0.203 0.000 2.467 227 H HA 0.436 4.995 4.556 0.005 0.000 0.326 227 H C -0.141 175.275 175.328 0.146 0.000 1.094 227 H CA -0.313 55.807 56.048 0.120 0.000 1.253 227 H CB 1.335 31.092 29.762 -0.008 0.000 1.439 227 H HN 0.498 nan 8.280 nan 0.000 0.479 228 I N 4.725 125.412 120.570 0.194 0.000 2.354 228 I HA 0.151 4.323 4.170 0.003 0.000 0.292 228 I C 0.271 176.393 176.117 0.009 0.000 0.989 228 I CA -0.469 60.889 61.300 0.097 0.000 1.188 228 I CB 1.463 39.459 38.000 -0.005 0.000 1.342 228 I HN 0.350 nan 8.210 nan 0.000 0.457 229 L N 6.391 127.627 121.223 0.023 0.000 2.262 229 L HA 0.200 4.542 4.340 0.003 0.000 0.288 229 L C 0.774 177.618 176.870 -0.043 0.000 1.035 229 L CA -0.600 54.269 54.840 0.049 0.000 0.820 229 L CB 1.127 43.288 42.059 0.171 0.000 1.204 229 L HN 0.570 nan 8.230 nan 0.000 0.424 230 Y N 3.864 123.965 120.300 -0.332 0.000 2.352 230 Y HA -0.053 4.499 4.550 0.004 0.000 0.292 230 Y C 0.942 176.880 175.900 0.063 0.000 1.136 230 Y CA 0.631 58.479 58.100 -0.421 0.000 1.227 230 Y CB 0.408 38.463 38.460 -0.674 0.000 0.991 230 Y HN 0.245 nan 8.280 nan 0.000 0.545 231 V N 2.272 122.165 119.914 -0.036 0.000 2.389 231 V HA 0.054 4.176 4.120 0.003 0.000 0.264 231 V C 0.970 177.016 176.094 -0.081 0.000 1.049 231 V CA 0.579 62.780 62.300 -0.164 0.000 0.932 231 V CB 0.644 31.978 31.823 -0.816 0.000 1.011 231 V HN 0.426 nan 8.190 nan 0.000 0.475 232 S N 4.074 119.840 115.700 0.111 0.000 2.575 232 S HA 0.248 4.720 4.470 0.003 0.000 0.215 232 S C 0.678 175.348 174.600 0.117 0.000 0.966 232 S CA -0.208 58.079 58.200 0.144 0.000 0.911 232 S CB -0.155 63.134 63.200 0.148 0.000 0.780 232 S HN 0.600 nan 8.310 nan 0.000 0.514 233 M N 1.596 121.194 119.600 -0.003 0.000 2.252 233 M HA 0.114 4.596 4.480 0.003 0.000 0.333 233 M C 0.976 177.376 176.300 0.167 0.000 1.111 233 M CA 0.607 55.934 55.300 0.046 0.000 1.140 233 M CB 0.294 32.884 32.600 -0.017 0.000 1.538 233 M HN 0.242 nan 8.290 nan 0.000 0.448 234 Q N 1.144 121.117 119.800 0.288 0.000 2.210 234 Q HA 0.341 4.683 4.340 0.003 0.000 0.252 234 Q C -1.021 175.178 176.000 0.332 0.000 0.811 234 Q CA -0.065 55.910 55.803 0.286 0.000 0.953 234 Q CB 1.192 29.959 28.738 0.048 0.000 1.136 234 Q HN 0.547 nan 8.270 nan 0.000 0.491 235 L N 0.629 121.966 121.223 0.190 0.000 2.516 235 L HA 0.617 4.959 4.340 0.003 0.000 0.267 235 L C -1.927 174.656 176.870 -0.479 0.000 0.957 235 L CA -0.263 54.497 54.840 -0.133 0.000 0.860 235 L CB 2.078 44.020 42.059 -0.194 0.000 1.265 235 L HN 0.005 nan 8.230 nan 0.000 0.403 236 M N 4.216 123.325 119.600 -0.819 0.000 2.238 236 M HA 0.528 5.010 4.480 0.003 0.000 0.278 236 M C -1.860 174.159 176.300 -0.467 0.000 1.040 236 M CA -0.182 54.648 55.300 -0.784 0.000 0.969 236 M CB 1.974 33.891 32.600 -1.139 0.000 1.694 236 M HN 0.730 nan 8.290 nan 0.000 0.472 237 E N 2.312 122.366 120.200 -0.243 0.000 2.390 237 E HA 0.760 5.112 4.350 0.003 0.000 0.277 237 E C -0.840 175.823 176.600 0.105 0.000 0.939 237 E CA -0.832 55.548 56.400 -0.034 0.000 0.769 237 E CB 2.589 32.316 29.700 0.045 0.000 1.251 237 E HN 0.987 nan 8.360 nan 0.000 0.450 238 G N 1.672 110.542 108.800 0.117 0.000 2.911 238 G HA2 -0.202 3.760 3.960 0.003 0.000 0.686 238 G HA3 -0.202 3.760 3.960 0.003 0.000 0.686 238 G C 0.218 175.177 174.900 0.099 0.000 1.136 238 G CA -0.121 45.056 45.100 0.129 0.000 0.764 238 G HN 0.639 nan 8.290 nan 0.000 0.626 239 K N 0.349 120.767 120.400 0.030 0.000 2.519 239 K HA 0.019 4.341 4.320 0.003 0.000 0.196 239 K C 1.826 178.378 176.600 -0.081 0.000 1.041 239 K CA 1.613 57.898 56.287 -0.003 0.000 0.954 239 K CB 0.016 32.514 32.500 -0.003 0.000 0.774 239 K HN 0.527 nan 8.250 nan 0.000 0.480 240 K N -0.247 120.029 120.400 -0.208 0.000 2.288 240 K HA -0.094 4.228 4.320 0.003 0.000 0.201 240 K C 0.890 177.165 176.600 -0.542 0.000 1.048 240 K CA 1.176 57.183 56.287 -0.465 0.000 0.956 240 K CB -0.085 31.924 32.500 -0.819 0.000 0.746 240 K HN 0.282 nan 8.250 nan 0.000 0.461 241 Y N -0.169 120.109 120.300 -0.036 0.000 2.607 241 Y HA 0.113 4.665 4.550 0.003 0.000 0.276 241 Y C 1.213 177.109 175.900 -0.008 0.000 1.117 241 Y CA -0.750 57.319 58.100 -0.051 0.000 1.273 241 Y CB 0.585 38.978 38.460 -0.112 0.000 1.282 241 Y HN 0.147 nan 8.280 nan 0.000 0.514 242 c N -1.367 117.331 118.600 0.162 0.000 3.312 242 c HA 0.753 5.325 4.570 0.003 0.000 0.332 242 c C -0.254 173.912 174.090 0.127 0.000 1.340 242 c CA -1.286 55.136 56.329 0.156 0.000 1.265 242 c CB 0.990 43.575 42.510 0.125 0.000 1.563 242 c HN 0.289 nan 8.230 nan 0.000 0.471 243 S N 0.207 115.997 115.700 0.150 0.000 2.617 243 S HA 0.788 5.260 4.470 0.003 0.000 0.283 243 S C -0.761 173.921 174.600 0.137 0.000 1.189 243 S CA -0.533 57.741 58.200 0.122 0.000 1.036 243 S CB 1.302 64.567 63.200 0.108 0.000 1.014 243 S HN 1.219 nan 8.310 nan 0.000 0.522 244 V N 2.998 122.968 119.914 0.093 0.000 2.357 244 V HA 0.462 4.584 4.120 0.003 0.000 0.284 244 V C -0.252 175.868 176.094 0.043 0.000 1.018 244 V CA -0.811 61.537 62.300 0.079 0.000 0.841 244 V CB 0.622 32.484 31.823 0.065 0.000 0.991 244 V HN 1.037 nan 8.190 nan 0.000 0.437 245 K N 4.113 124.525 120.400 0.019 0.000 3.035 245 K HA -0.219 4.103 4.320 0.003 0.000 0.262 245 K C 1.076 177.656 176.600 -0.033 0.000 1.024 245 K CA 1.165 57.435 56.287 -0.027 0.000 0.748 245 K CB -1.567 30.929 32.500 -0.007 0.000 1.247 245 K HN 1.586 nan 8.250 nan 0.000 0.482 246 G N -1.283 107.499 108.800 -0.029 0.000 2.179 246 G HA2 -0.316 3.646 3.960 0.003 0.000 0.260 246 G HA3 -0.316 3.646 3.960 0.003 0.000 0.260 246 G C -0.304 174.612 174.900 0.027 0.000 0.977 246 G CA 0.344 45.438 45.100 -0.009 0.000 0.641 246 G HN 0.288 nan 8.290 nan 0.000 0.533 247 E N 1.395 121.613 120.200 0.030 0.000 2.113 247 E HA 0.373 4.725 4.350 0.003 0.000 0.273 247 E C -2.356 174.270 176.600 0.043 0.000 0.924 247 E CA -1.646 54.774 56.400 0.034 0.000 0.764 247 E CB 2.496 32.211 29.700 0.026 0.000 1.104 247 E HN 0.281 nan 8.360 nan 0.000 0.406 248 P HA 0.254 nan 4.420 nan 0.000 0.277 248 P C -2.378 174.952 177.300 0.051 0.000 1.240 248 P CA -1.608 61.515 63.100 0.039 0.000 0.798 248 P CB 1.204 32.922 31.700 0.030 0.000 0.979 249 P HA -0.016 nan 4.420 nan 0.000 0.240 249 P C 0.777 178.116 177.300 0.064 0.000 1.190 249 P CA 0.973 64.107 63.100 0.056 0.000 0.781 249 P CB -0.075 31.651 31.700 0.044 0.000 0.931 250 D N -0.684 119.749 120.400 0.056 0.000 2.340 250 D HA -0.019 4.623 4.640 0.003 0.000 0.220 250 D C 0.307 176.656 176.300 0.081 0.000 1.039 250 D CA 0.128 54.164 54.000 0.060 0.000 0.866 250 D CB -0.276 40.549 40.800 0.041 0.000 0.913 250 D HN 0.190 nan 8.370 nan 0.000 0.523 251 L N 1.183 122.462 121.223 0.093 0.000 2.292 251 L HA 0.175 4.517 4.340 0.003 0.000 0.284 251 L C 2.026 178.981 176.870 0.141 0.000 1.065 251 L CA -0.397 54.512 54.840 0.116 0.000 0.806 251 L CB 1.863 43.991 42.059 0.115 0.000 1.175 251 L HN -0.133 nan 8.230 nan 0.000 0.431 252 T N 0.560 115.202 114.554 0.147 0.000 2.951 252 T HA -0.079 4.273 4.350 0.003 0.000 0.268 252 T C 0.265 174.893 174.700 -0.119 0.000 1.073 252 T CA 0.427 62.565 62.100 0.063 0.000 1.134 252 T CB 0.021 68.919 68.868 0.051 0.000 0.884 252 T HN 0.378 nan 8.240 nan 0.000 0.479 253 W N 2.270 123.567 121.300 -0.005 0.000 2.469 253 W HA 0.531 5.192 4.660 0.003 0.000 0.320 253 W C -0.371 176.140 176.519 -0.014 0.000 1.086 253 W CA -1.683 55.598 57.345 -0.107 0.000 1.211 253 W CB 0.648 30.022 29.460 -0.144 0.000 1.298 253 W HN 0.227 nan 8.180 nan 0.000 0.525 254 Y N 0.927 121.469 120.300 0.404 0.000 2.314 254 Y HA 0.477 5.029 4.550 0.003 0.000 0.334 254 Y C 0.537 176.700 175.900 0.438 0.000 1.266 254 Y CA -1.892 56.408 58.100 0.334 0.000 1.391 254 Y CB -0.424 38.192 38.460 0.260 0.000 1.306 254 Y HN 0.190 nan 8.280 nan 0.000 0.558 255 c N 3.174 122.016 118.600 0.403 0.000 2.580 255 c HA 0.655 5.227 4.570 0.003 0.000 0.371 255 c C -0.252 174.090 174.090 0.420 0.000 1.308 255 c CA -0.549 55.890 56.329 0.184 0.000 2.428 255 c CB -0.875 41.697 42.510 0.104 0.000 2.529 255 c HN 0.817 nan 8.230 nan 0.000 0.657 256 F N -0.339 119.754 119.950 0.238 0.000 2.744 256 F HA 0.704 5.234 4.527 0.004 0.000 0.311 256 F C -1.009 174.842 175.800 0.085 0.000 1.144 256 F CA -1.312 56.811 58.000 0.205 0.000 0.938 256 F CB 0.924 40.139 39.000 0.358 0.000 1.292 256 F HN 0.663 nan 8.300 nan 0.000 0.444 257 K N 0.223 120.774 120.400 0.251 0.000 2.556 257 K HA 0.764 5.086 4.320 0.003 0.000 0.274 257 K C -3.633 172.918 176.600 -0.081 0.000 0.966 257 K CA -2.089 54.249 56.287 0.085 0.000 0.865 257 K CB 2.533 35.109 32.500 0.127 0.000 1.444 257 K HN 0.315 nan 8.250 nan 0.000 0.433 258 P HA 0.319 nan 4.420 nan 0.000 0.274 258 P C -1.323 175.877 177.300 -0.167 0.000 1.231 258 P CA -0.518 62.323 63.100 -0.431 0.000 0.790 258 P CB 0.794 31.980 31.700 -0.856 0.000 0.951 259 R N 1.070 121.447 120.500 -0.205 0.000 2.643 259 R HA 0.492 4.834 4.340 0.003 0.000 0.269 259 R C -1.160 174.873 176.300 -0.444 0.000 1.037 259 R CA -0.617 55.357 56.100 -0.210 0.000 0.894 259 R CB 1.565 31.577 30.300 -0.481 0.000 1.238 259 R HN 0.284 nan 8.270 nan 0.000 0.459 260 K N 0.546 120.820 120.400 -0.210 0.000 2.350 260 K HA 0.633 4.955 4.320 0.003 0.000 0.241 260 K C -1.162 175.465 176.600 0.045 0.000 0.994 260 K CA -0.942 55.204 56.287 -0.235 0.000 0.839 260 K CB 2.229 34.324 32.500 -0.676 0.000 1.244 260 K HN 0.464 nan 8.250 nan 0.000 0.443 261 S N 0.234 116.111 115.700 0.294 0.000 2.538 261 S HA 0.172 4.644 4.470 0.003 0.000 0.288 261 S C 0.806 175.700 174.600 0.489 0.000 1.108 261 S CA -0.845 57.554 58.200 0.331 0.000 0.971 261 S CB 1.423 64.819 63.200 0.325 0.000 1.041 261 S HN 0.461 nan 8.310 nan 0.000 0.483 262 V N 2.568 122.687 119.914 0.343 0.000 2.720 262 V HA 0.042 4.164 4.120 0.003 0.000 0.256 262 V C 1.570 177.917 176.094 0.421 0.000 1.082 262 V CA 2.193 64.723 62.300 0.383 0.000 1.101 262 V CB -1.665 30.282 31.823 0.206 0.000 0.693 262 V HN 0.994 nan 8.190 nan 0.000 0.479 263 T N -3.675 111.024 114.554 0.241 0.000 2.987 263 T HA 0.281 4.633 4.350 0.003 0.000 0.248 263 T C 0.650 175.163 174.700 -0.310 0.000 0.997 263 T CA -0.102 61.988 62.100 -0.017 0.000 1.013 263 T CB 0.069 68.941 68.868 0.007 0.000 1.077 263 T HN 0.558 nan 8.240 nan 0.000 0.483 264 E N 1.729 121.854 120.200 -0.125 0.000 2.248 264 E HA 0.397 4.749 4.350 0.003 0.000 0.272 264 E C -0.331 176.176 176.600 -0.155 0.000 1.008 264 E CA -0.771 55.541 56.400 -0.147 0.000 0.856 264 E CB 0.742 30.400 29.700 -0.071 0.000 1.120 264 E HN 0.163 nan 8.360 nan 0.000 0.397 265 N N 1.015 119.621 118.700 -0.157 0.000 2.714 265 N HA -0.212 4.530 4.740 0.003 0.000 0.250 265 N C 0.184 175.647 175.510 -0.079 0.000 1.117 265 N CA 0.894 53.745 53.050 -0.331 0.000 0.719 265 N CB -1.709 36.402 38.487 -0.627 0.000 1.081 265 N HN 0.615 nan 8.380 nan 0.000 0.557 266 H N -0.792 118.343 119.070 0.109 0.000 2.521 266 H HA -0.055 4.503 4.556 0.003 0.000 0.286 266 H C 1.931 177.391 175.328 0.221 0.000 1.034 266 H CA 1.230 57.400 56.048 0.202 0.000 1.278 266 H CB 0.060 29.902 29.762 0.134 0.000 1.386 266 H HN 0.591 nan 8.280 nan 0.000 0.567 267 H N -0.075 119.124 119.070 0.214 0.000 2.548 267 H HA 0.128 4.685 4.556 0.003 0.000 0.265 267 H C 0.347 175.691 175.328 0.027 0.000 0.969 267 H CA -0.049 56.074 56.048 0.124 0.000 1.155 267 H CB -0.084 29.685 29.762 0.011 0.000 1.394 267 H HN 0.207 nan 8.280 nan 0.000 0.570 268 L N 1.707 122.729 121.223 -0.334 0.000 2.312 268 L HA 0.387 4.729 4.340 0.003 0.000 0.281 268 L C -0.447 176.426 176.870 0.005 0.000 1.070 268 L CA -0.597 54.145 54.840 -0.162 0.000 0.805 268 L CB 1.489 43.471 42.059 -0.128 0.000 1.174 268 L HN 0.016 nan 8.230 nan 0.000 0.434 269 I N 3.258 123.831 120.570 0.003 0.000 2.439 269 I HA 0.274 4.446 4.170 0.003 0.000 0.285 269 I C -0.792 175.278 176.117 -0.079 0.000 1.021 269 I CA -0.386 60.871 61.300 -0.072 0.000 1.091 269 I CB 1.617 39.453 38.000 -0.274 0.000 1.242 269 I HN 0.398 nan 8.210 nan 0.000 0.439 270 Y N 5.443 125.605 120.300 -0.230 0.000 2.387 270 Y HA 0.842 5.395 4.550 0.004 0.000 0.330 270 Y C 0.299 175.862 175.900 -0.560 0.000 1.133 270 Y CA -0.178 57.722 58.100 -0.333 0.000 1.152 270 Y CB 1.773 40.159 38.460 -0.124 0.000 1.215 270 Y HN 0.591 nan 8.280 nan 0.000 0.466 271 G N 2.012 110.105 108.800 -1.179 0.000 2.677 271 G HA2 0.413 4.375 3.960 0.003 0.000 0.291 271 G HA3 0.413 4.375 3.960 0.003 0.000 0.291 271 G C -1.528 173.064 174.900 -0.514 0.000 1.435 271 G CA -0.655 44.007 45.100 -0.731 0.000 0.826 271 G HN 0.842 nan 8.290 nan 0.000 0.491 272 S N -0.500 115.191 115.700 -0.016 0.000 2.645 272 S HA 0.551 5.023 4.470 0.003 0.000 0.266 272 S C 1.787 176.507 174.600 0.199 0.000 1.258 272 S CA 0.605 58.855 58.200 0.084 0.000 0.990 272 S CB 1.492 64.814 63.200 0.203 0.000 0.967 272 S HN 1.828 nan 8.310 nan 0.000 0.556 273 A N 0.467 123.344 122.820 0.095 0.000 2.070 273 A HA 0.042 4.364 4.320 0.003 0.000 0.220 273 A C 1.543 179.041 177.584 -0.143 0.000 1.159 273 A CA 0.983 52.998 52.037 -0.037 0.000 0.656 273 A CB -1.170 17.652 19.000 -0.295 0.000 0.800 273 A HN 0.895 nan 8.150 nan 0.000 0.453 274 Y N -0.670 119.716 120.300 0.142 0.000 2.571 274 Y HA -0.053 4.499 4.550 0.005 0.000 0.294 274 Y C 2.233 178.129 175.900 -0.006 0.000 1.141 274 Y CA 0.689 58.825 58.100 0.060 0.000 1.308 274 Y CB -0.436 38.036 38.460 0.019 0.000 1.002 274 Y HN 0.117 nan 8.280 nan 0.000 0.551 275 V N -0.485 119.529 119.914 0.167 0.000 2.469 275 V HA -0.275 3.847 4.120 0.003 0.000 0.251 275 V C 2.358 178.460 176.094 0.012 0.000 1.064 275 V CA 2.025 64.414 62.300 0.149 0.000 1.066 275 V CB -1.175 30.804 31.823 0.260 0.000 0.667 275 V HN 0.561 nan 8.190 nan 0.000 0.461 276 G N -1.109 107.636 108.800 -0.092 0.000 2.920 276 G HA2 -0.107 3.855 3.960 0.003 0.000 0.208 276 G HA3 -0.107 3.855 3.960 0.003 0.000 0.208 276 G C 1.335 175.916 174.900 -0.531 0.000 1.159 276 G CA 0.452 45.434 45.100 -0.197 0.000 0.784 276 G HN 0.579 nan 8.290 nan 0.000 0.535 277 E N 0.537 120.211 120.200 -0.876 0.000 2.051 277 E HA -0.086 4.266 4.350 0.003 0.000 0.192 277 E C 0.139 176.404 176.600 -0.558 0.000 0.991 277 E CA 0.669 56.245 56.400 -1.373 0.000 0.799 277 E CB 0.002 29.140 29.700 -0.936 0.000 0.748 277 E HN 0.443 nan 8.360 nan 0.000 0.449 278 N N 0.795 119.329 118.700 -0.276 0.000 2.746 278 N HA 0.137 4.879 4.740 0.003 0.000 0.250 278 N C -2.309 173.181 175.510 -0.033 0.000 1.146 278 N CA -1.037 51.942 53.050 -0.119 0.000 0.828 278 N CB 1.886 40.334 38.487 -0.064 0.000 1.158 278 N HN 0.094 nan 8.380 nan 0.000 0.519 279 P HA 0.047 nan 4.420 nan 0.000 0.245 279 P C -0.273 177.132 177.300 0.174 0.000 1.212 279 P CA 0.708 63.848 63.100 0.066 0.000 0.774 279 P CB 0.564 32.265 31.700 0.003 0.000 0.999 280 D N -0.226 120.216 120.400 0.070 0.000 2.366 280 D HA 0.108 4.750 4.640 0.003 0.000 0.205 280 D C 1.946 178.182 176.300 -0.108 0.000 1.022 280 D CA 0.392 54.382 54.000 -0.017 0.000 0.868 280 D CB -0.239 40.537 40.800 -0.040 0.000 0.953 280 D HN 0.076 nan 8.370 nan 0.000 0.514 281 A N 1.120 123.937 122.820 -0.006 0.000 1.969 281 A HA -0.139 4.183 4.320 0.003 0.000 0.218 281 A C 1.934 179.497 177.584 -0.036 0.000 1.169 281 A CA 0.851 52.877 52.037 -0.019 0.000 0.635 281 A CB -1.130 17.892 19.000 0.036 0.000 0.810 281 A HN 0.364 nan 8.150 nan 0.000 0.445 282 F N -0.007 119.969 119.950 0.044 0.000 2.250 282 F HA -0.144 4.385 4.527 0.003 0.000 0.301 282 F C 1.596 177.434 175.800 0.064 0.000 1.077 282 F CA 1.269 59.317 58.000 0.079 0.000 1.348 282 F CB -0.715 38.376 39.000 0.152 0.000 1.040 282 F HN 0.145 nan 8.300 nan 0.000 0.509 283 I N 1.137 121.100 120.570 -1.010 0.000 2.208 283 I HA -0.281 3.891 4.170 0.003 0.000 0.245 283 I C 2.499 178.436 176.117 -0.300 0.000 1.097 283 I CA 1.892 62.754 61.300 -0.731 0.000 1.363 283 I CB -0.568 37.076 38.000 -0.593 0.000 1.051 283 I HN 0.457 nan 8.210 nan 0.000 0.413 284 S N -0.851 114.706 115.700 -0.238 0.000 2.505 284 S HA 0.141 4.613 4.470 0.003 0.000 0.216 284 S C 1.497 175.967 174.600 -0.216 0.000 1.018 284 S CA -0.312 57.785 58.200 -0.171 0.000 0.911 284 S CB 0.051 63.180 63.200 -0.118 0.000 0.818 284 S HN 0.338 nan 8.310 nan 0.000 0.497 285 K N 0.135 120.387 120.400 -0.246 0.000 2.373 285 K HA 0.379 4.701 4.320 0.003 0.000 0.202 285 K C -0.644 175.643 176.600 -0.522 0.000 1.025 285 K CA -0.158 55.826 56.287 -0.505 0.000 1.115 285 K CB 0.595 32.847 32.500 -0.412 0.000 0.858 285 K HN 0.302 nan 8.250 nan 0.000 0.525 286 c N 1.496 119.981 118.600 -0.192 0.000 2.634 286 c HA 0.389 4.961 4.570 0.003 0.000 0.313 286 c C -2.541 171.524 174.090 -0.041 0.000 1.198 286 c CA -1.756 54.570 56.329 -0.005 0.000 1.605 286 c CB 1.877 44.540 42.510 0.255 0.000 2.196 286 c HN 0.148 nan 8.230 nan 0.000 0.486 287 P HA 0.188 nan 4.420 nan 0.000 0.232 287 P C 0.248 177.590 177.300 0.071 0.000 1.814 287 P CA 0.192 63.279 63.100 -0.021 0.000 1.085 287 P CB -0.008 31.809 31.700 0.194 0.000 1.901 288 N N 0.773 119.471 118.700 -0.003 0.000 2.188 288 N HA -0.100 4.642 4.740 0.003 0.000 0.184 288 N C 0.522 175.690 175.510 -0.571 0.000 1.018 288 N CA 1.195 54.111 53.050 -0.223 0.000 0.858 288 N CB 0.121 38.605 38.487 -0.005 0.000 0.989 288 N HN 0.430 nan 8.380 nan 0.000 0.426 289 Q N -0.364 119.282 119.800 -0.257 0.000 2.345 289 Q HA 0.609 4.951 4.340 0.003 0.000 0.268 289 Q C -0.842 175.172 176.000 0.023 0.000 1.054 289 Q CA -0.575 55.107 55.803 -0.202 0.000 0.835 289 Q CB 1.947 30.586 28.738 -0.166 0.000 1.339 289 Q HN 0.236 nan 8.270 nan 0.000 0.447 290 A N 2.175 125.017 122.820 0.037 0.000 2.609 290 A HA 0.055 4.377 4.320 0.003 0.000 0.232 290 A C -0.603 176.997 177.584 0.028 0.000 1.041 290 A CA 0.177 52.255 52.037 0.068 0.000 0.753 290 A CB -0.054 18.984 19.000 0.064 0.000 0.966 290 A HN 0.724 nan 8.150 nan 0.000 0.510 291 L N 3.407 124.609 121.223 -0.035 0.000 2.277 291 L HA 0.413 4.755 4.340 0.003 0.000 0.284 291 L C 0.460 177.285 176.870 -0.076 0.000 1.028 291 L CA -0.449 54.407 54.840 0.025 0.000 0.835 291 L CB 0.569 42.642 42.059 0.023 0.000 1.215 291 L HN 0.970 nan 8.230 nan 0.000 0.425 292 R N 3.857 124.352 120.500 -0.010 0.000 2.404 292 R HA 0.535 4.877 4.340 0.003 0.000 0.291 292 R C 0.720 176.992 176.300 -0.045 0.000 1.025 292 R CA 0.748 56.817 56.100 -0.051 0.000 0.991 292 R CB 1.082 31.363 30.300 -0.032 0.000 1.053 292 R HN 0.824 nan 8.270 nan 0.000 0.479 293 G N 1.720 110.432 108.800 -0.147 0.000 2.175 293 G HA2 -0.254 3.708 3.960 0.003 0.000 0.244 293 G HA3 -0.254 3.708 3.960 0.003 0.000 0.244 293 G C -0.908 173.579 174.900 -0.688 0.000 0.982 293 G CA 0.283 45.179 45.100 -0.341 0.000 0.641 293 G HN 0.565 nan 8.290 nan 0.000 0.527 294 Y N -0.963 119.208 120.300 -0.215 0.000 2.544 294 Y HA 0.723 5.275 4.550 0.003 0.000 0.342 294 Y C 0.328 175.919 175.900 -0.516 0.000 1.062 294 Y CA -1.170 56.751 58.100 -0.298 0.000 1.023 294 Y CB 1.477 39.802 38.460 -0.225 0.000 1.308 294 Y HN 0.109 nan 8.280 nan 0.000 0.457 295 R N 1.860 122.044 120.500 -0.526 0.000 2.295 295 R HA 0.438 4.780 4.340 0.003 0.000 0.324 295 R C -1.166 174.650 176.300 -0.806 0.000 0.968 295 R CA -0.601 54.809 56.100 -1.151 0.000 0.837 295 R CB 0.924 30.241 30.300 -1.639 0.000 1.133 295 R HN 0.537 nan 8.270 nan 0.000 0.450 296 F N 1.277 120.812 119.950 -0.692 0.000 2.629 296 F HA 0.104 4.633 4.527 0.003 0.000 0.377 296 F C 1.553 176.854 175.800 -0.830 0.000 1.101 296 F CA 0.455 58.056 58.000 -0.664 0.000 1.301 296 F CB 0.615 39.277 39.000 -0.564 0.000 1.062 296 F HN 0.598 nan 8.300 nan 0.000 0.583 297 G N 1.335 109.914 108.800 -0.367 0.000 2.788 297 G HA2 0.610 4.572 3.960 0.003 0.000 0.293 297 G HA3 0.610 4.572 3.960 0.003 0.000 0.293 297 G C -1.611 173.256 174.900 -0.055 0.000 1.392 297 G CA -0.705 44.241 45.100 -0.257 0.000 0.810 297 G HN 0.688 nan 8.290 nan 0.000 0.508 298 V N -3.348 116.603 119.914 0.063 0.000 2.680 298 V HA 0.660 4.782 4.120 0.003 0.000 0.309 298 V C -0.417 175.781 176.094 0.173 0.000 1.052 298 V CA -1.274 61.099 62.300 0.121 0.000 0.908 298 V CB 2.031 33.934 31.823 0.134 0.000 1.001 298 V HN 0.805 nan 8.190 nan 0.000 0.431 299 W N 4.138 125.444 121.300 0.010 0.000 2.446 299 W HA 0.422 5.084 4.660 0.003 0.000 0.316 299 W C -0.321 176.215 176.519 0.027 0.000 1.376 299 W CA -0.015 57.346 57.345 0.028 0.000 1.300 299 W CB 0.700 30.185 29.460 0.041 0.000 1.351 299 W HN 0.680 nan 8.180 nan 0.000 0.530 300 K N 5.284 125.537 120.400 -0.246 0.000 2.525 300 K HA 0.100 4.422 4.320 0.003 0.000 0.254 300 K C -0.150 176.270 176.600 -0.300 0.000 0.934 300 K CA -0.901 55.284 56.287 -0.170 0.000 0.802 300 K CB 2.196 34.652 32.500 -0.073 0.000 1.295 300 K HN 0.355 nan 8.250 nan 0.000 0.433 301 K N 0.658 120.945 120.400 -0.188 0.000 3.077 301 K HA -0.275 4.047 4.320 0.003 0.000 0.264 301 K C 0.582 177.020 176.600 -0.269 0.000 1.008 301 K CA 0.768 56.956 56.287 -0.165 0.000 0.740 301 K CB -1.605 30.823 32.500 -0.121 0.000 1.273 301 K HN 1.200 nan 8.250 nan 0.000 0.477 302 G N 0.027 108.588 108.800 -0.397 0.000 2.184 302 G HA2 -0.396 3.566 3.960 0.003 0.000 0.264 302 G HA3 -0.396 3.566 3.960 0.003 0.000 0.264 302 G C 0.032 174.419 174.900 -0.856 0.000 0.975 302 G CA 0.915 45.780 45.100 -0.393 0.000 0.642 302 G HN 0.665 nan 8.290 nan 0.000 0.536 303 R N -1.940 117.829 120.500 -1.218 0.000 2.855 303 R HA 0.689 5.031 4.340 0.003 0.000 0.266 303 R C -0.265 175.405 176.300 -1.051 0.000 1.034 303 R CA -0.498 54.902 56.100 -1.168 0.000 0.944 303 R CB 0.681 30.728 30.300 -0.421 0.000 1.219 303 R HN 0.453 nan 8.270 nan 0.000 0.474 304 c N 3.111 121.482 118.600 -0.381 0.000 2.540 304 c HA 0.320 4.892 4.570 0.003 0.000 0.377 304 c C 0.236 174.279 174.090 -0.080 0.000 1.274 304 c CA -0.461 55.872 56.329 0.007 0.000 1.718 304 c CB -1.485 41.158 42.510 0.222 0.000 2.391 304 c HN 0.516 nan 8.230 nan 0.000 0.565 305 L N 7.037 128.213 121.223 -0.079 0.000 2.260 305 L HA 0.345 4.687 4.340 0.003 0.000 0.289 305 L C 0.409 177.269 176.870 -0.015 0.000 1.057 305 L CA -0.374 54.436 54.840 -0.049 0.000 0.811 305 L CB 0.649 42.688 42.059 -0.033 0.000 1.184 305 L HN 0.701 nan 8.230 nan 0.000 0.429 306 D N 1.140 121.514 120.400 -0.043 0.000 2.360 306 D HA -0.055 4.587 4.640 0.003 0.000 0.242 306 D C 0.839 177.241 176.300 0.170 0.000 1.184 306 D CA -0.191 53.779 54.000 -0.050 0.000 0.930 306 D CB 0.641 41.324 40.800 -0.195 0.000 1.161 306 D HN 0.305 nan 8.370 nan 0.000 0.447 307 Y N -0.578 119.925 120.300 0.338 0.000 2.298 307 Y HA -0.168 4.384 4.550 0.003 0.000 0.287 307 Y C 2.671 178.605 175.900 0.057 0.000 1.164 307 Y CA 1.526 59.734 58.100 0.181 0.000 1.229 307 Y CB -1.627 36.924 38.460 0.153 0.000 0.977 307 Y HN 0.659 nan 8.280 nan 0.000 0.538 308 T N -2.587 112.075 114.554 0.180 0.000 3.007 308 T HA -0.128 4.224 4.350 0.003 0.000 0.270 308 T C 1.272 176.001 174.700 0.048 0.000 1.107 308 T CA 1.218 63.343 62.100 0.042 0.000 1.118 308 T CB -0.207 68.614 68.868 -0.078 0.000 0.889 308 T HN 0.459 nan 8.240 nan 0.000 0.506 309 E N 0.165 120.401 120.200 0.061 0.000 2.489 309 E HA 0.171 4.523 4.350 0.003 0.000 0.193 309 E C -0.594 176.030 176.600 0.041 0.000 1.057 309 E CA -0.158 56.264 56.400 0.036 0.000 0.866 309 E CB 0.131 29.840 29.700 0.016 0.000 0.916 309 E HN 0.371 nan 8.360 nan 0.000 0.500 310 L N 0.503 121.765 121.223 0.065 0.000 2.295 310 L HA 0.136 4.478 4.340 0.003 0.000 0.285 310 L C 1.304 178.191 176.870 0.028 0.000 1.035 310 L CA 0.190 55.062 54.840 0.052 0.000 0.806 310 L CB 1.642 43.752 42.059 0.084 0.000 1.214 310 L HN -0.172 nan 8.230 nan 0.000 0.426 311 T N 0.051 114.614 114.554 0.015 0.000 2.833 311 T HA -0.131 4.221 4.350 0.003 0.000 0.269 311 T C 1.096 175.795 174.700 -0.002 0.000 1.054 311 T CA 1.635 63.739 62.100 0.006 0.000 1.135 311 T CB -0.140 68.730 68.868 0.004 0.000 0.869 311 T HN 0.763 nan 8.240 nan 0.000 0.466 312 D N 0.855 121.250 120.400 -0.008 0.000 2.347 312 D HA -0.020 4.622 4.640 0.003 0.000 0.215 312 D C 0.601 176.878 176.300 -0.038 0.000 0.976 312 D CA 0.227 54.214 54.000 -0.023 0.000 0.884 312 D CB -0.983 39.800 40.800 -0.028 0.000 0.915 312 D HN 0.169 nan 8.370 nan 0.000 0.526 313 T N 0.833 115.367 114.554 -0.033 0.000 2.928 313 T HA 0.184 4.536 4.350 0.003 0.000 0.305 313 T C 0.163 174.845 174.700 -0.031 0.000 1.035 313 T CA -0.274 61.798 62.100 -0.046 0.000 1.145 313 T CB 1.701 70.567 68.868 -0.003 0.000 0.963 313 T HN -0.128 nan 8.240 nan 0.000 0.545 314 V N 5.422 125.311 119.914 -0.041 0.000 2.364 314 V HA 0.363 4.485 4.120 0.003 0.000 0.272 314 V C 0.206 176.295 176.094 -0.007 0.000 1.036 314 V CA -0.494 61.792 62.300 -0.024 0.000 0.880 314 V CB 0.649 32.452 31.823 -0.033 0.000 0.991 314 V HN 0.704 nan 8.190 nan 0.000 0.460 315 I N 5.162 125.738 120.570 0.011 0.000 2.354 315 I HA 0.516 4.688 4.170 0.003 0.000 0.292 315 I C 0.057 176.189 176.117 0.024 0.000 0.989 315 I CA -0.218 61.104 61.300 0.036 0.000 1.188 315 I CB 1.545 39.589 38.000 0.074 0.000 1.342 315 I HN 0.589 nan 8.210 nan 0.000 0.457 316 E N 4.706 124.920 120.200 0.023 0.000 2.317 316 E HA 0.506 4.858 4.350 0.003 0.000 0.270 316 E C -1.034 175.567 176.600 0.001 0.000 0.885 316 E CA -1.137 55.270 56.400 0.011 0.000 0.760 316 E CB 2.336 32.044 29.700 0.013 0.000 1.227 316 E HN 0.359 nan 8.360 nan 0.000 0.434 317 R N 0.696 121.195 120.500 -0.003 0.000 2.490 317 R HA 0.350 4.692 4.340 0.003 0.000 0.280 317 R C -0.628 175.686 176.300 0.024 0.000 1.077 317 R CA -0.167 55.930 56.100 -0.006 0.000 1.065 317 R CB 0.771 31.069 30.300 -0.005 0.000 1.003 317 R HN 0.317 nan 8.270 nan 0.000 0.470 318 V N -0.927 119.014 119.914 0.045 0.000 2.971 318 V HA 0.386 4.508 4.120 0.003 0.000 0.309 318 V C 0.265 176.410 176.094 0.086 0.000 1.130 318 V CA -0.724 61.624 62.300 0.079 0.000 0.964 318 V CB 2.434 34.340 31.823 0.139 0.000 1.029 318 V HN 0.843 nan 8.190 nan 0.000 0.427 319 E N 1.872 122.112 120.200 0.067 0.000 2.371 319 E HA 0.136 4.488 4.350 0.003 0.000 0.194 319 E C 0.634 177.268 176.600 0.057 0.000 1.012 319 E CA 1.126 57.562 56.400 0.060 0.000 0.860 319 E CB 0.544 30.269 29.700 0.041 0.000 0.811 319 E HN 0.946 nan 8.360 nan 0.000 0.502 320 S N -0.205 115.520 115.700 0.042 0.000 2.550 320 S HA 0.199 4.671 4.470 0.003 0.000 0.270 320 S C 0.571 175.085 174.600 -0.143 0.000 1.145 320 S CA -0.970 57.198 58.200 -0.054 0.000 0.852 320 S CB 2.185 65.365 63.200 -0.034 0.000 1.119 320 S HN 0.064 nan 8.310 nan 0.000 0.465 321 K N 1.121 121.235 120.400 -0.477 0.000 2.103 321 K HA -0.127 4.195 4.320 0.003 0.000 0.207 321 K C 1.895 178.440 176.600 -0.092 0.000 1.048 321 K CA 1.724 57.709 56.287 -0.503 0.000 0.930 321 K CB -0.930 31.151 32.500 -0.699 0.000 0.716 321 K HN 0.701 nan 8.250 nan 0.000 0.444 322 A N 1.841 124.604 122.820 -0.095 0.000 1.908 322 A HA -0.215 4.107 4.320 0.003 0.000 0.218 322 A C 2.201 179.828 177.584 0.072 0.000 1.181 322 A CA 1.695 53.716 52.037 -0.027 0.000 0.627 322 A CB -0.639 18.379 19.000 0.030 0.000 0.818 322 A HN 0.537 nan 8.150 nan 0.000 0.445 323 Q N -1.339 118.497 119.800 0.061 0.000 2.197 323 Q HA -0.247 4.095 4.340 0.003 0.000 0.207 323 Q C 2.293 178.338 176.000 0.074 0.000 0.984 323 Q CA 1.571 57.418 55.803 0.074 0.000 0.869 323 Q CB -0.583 28.196 28.738 0.068 0.000 0.906 323 Q HN 0.811 nan 8.270 nan 0.000 0.426 324 c N -0.411 118.253 118.600 0.106 0.000 2.476 324 c HA -0.121 4.451 4.570 0.003 0.000 0.278 324 c C 2.306 176.452 174.090 0.093 0.000 1.274 324 c CA 0.374 56.808 56.329 0.176 0.000 1.713 324 c CB -1.198 41.548 42.510 0.393 0.000 2.039 324 c HN 0.808 nan 8.230 nan 0.000 0.484 325 W N 1.399 122.418 121.300 -0.470 0.000 2.301 325 W HA -0.209 4.453 4.660 0.003 0.000 0.325 325 W C 2.099 178.514 176.519 -0.173 0.000 1.250 325 W CA 2.882 59.834 57.345 -0.655 0.000 1.261 325 W CB -0.934 27.839 29.460 -1.145 0.000 1.157 325 W HN 0.186 nan 8.180 nan 0.000 0.473 326 V N 1.179 120.938 119.914 -0.258 0.000 2.282 326 V HA -0.371 3.751 4.120 0.003 0.000 0.249 326 V C 2.345 178.351 176.094 -0.146 0.000 1.057 326 V CA 2.656 64.765 62.300 -0.319 0.000 1.032 326 V CB -1.016 30.756 31.823 -0.085 0.000 0.645 326 V HN 0.196 nan 8.190 nan 0.000 0.447 327 K N 0.204 120.572 120.400 -0.052 0.000 2.209 327 K HA -0.143 4.179 4.320 0.003 0.000 0.204 327 K C 2.133 178.726 176.600 -0.012 0.000 1.048 327 K CA 1.658 57.935 56.287 -0.016 0.000 0.940 327 K CB -0.416 32.096 32.500 0.020 0.000 0.729 327 K HN 0.766 nan 8.250 nan 0.000 0.451 328 T N -1.596 112.965 114.554 0.011 0.000 2.962 328 T HA -0.132 4.220 4.350 0.003 0.000 0.270 328 T C 1.534 176.247 174.700 0.022 0.000 1.088 328 T CA 0.723 62.852 62.100 0.049 0.000 1.127 328 T CB -0.183 68.782 68.868 0.162 0.000 0.883 328 T HN 0.200 nan 8.240 nan 0.000 0.493 329 F N 1.420 121.264 119.950 -0.177 0.000 2.500 329 F HA 0.418 4.947 4.527 0.003 0.000 0.285 329 F C 2.042 177.799 175.800 -0.071 0.000 1.088 329 F CA 0.193 58.111 58.000 -0.136 0.000 1.432 329 F CB 0.466 39.323 39.000 -0.239 0.000 1.131 329 F HN 0.092 nan 8.300 nan 0.000 0.582 330 E N 0.483 120.627 120.200 -0.093 0.000 2.474 330 E HA 0.026 4.378 4.350 0.003 0.000 0.195 330 E C -0.077 176.339 176.600 -0.307 0.000 1.039 330 E CA -0.131 56.143 56.400 -0.210 0.000 0.881 330 E CB -0.256 29.438 29.700 -0.010 0.000 0.970 330 E HN 0.526 nan 8.360 nan 0.000 0.486 331 N N 1.502 120.057 118.700 -0.240 0.000 2.415 331 N HA -0.091 4.651 4.740 0.003 0.000 0.248 331 N C 0.535 175.875 175.510 -0.283 0.000 1.271 331 N CA 0.103 53.028 53.050 -0.209 0.000 0.913 331 N CB 0.564 38.974 38.487 -0.129 0.000 1.129 331 N HN -0.190 nan 8.380 nan 0.000 0.444 332 D N -1.103 119.163 120.400 -0.224 0.000 2.363 332 D HA 0.013 4.655 4.640 0.003 0.000 0.220 332 D C 1.174 177.361 176.300 -0.187 0.000 0.994 332 D CA 0.514 54.377 54.000 -0.229 0.000 0.890 332 D CB -0.624 40.070 40.800 -0.178 0.000 0.906 332 D HN 0.722 nan 8.370 nan 0.000 0.530 333 G N 0.143 108.844 108.800 -0.165 0.000 3.126 333 G HA2 0.151 4.113 3.960 0.003 0.000 0.224 333 G HA3 0.151 4.113 3.960 0.003 0.000 0.224 333 G C 0.353 175.173 174.900 -0.133 0.000 1.142 333 G CA -0.079 44.946 45.100 -0.125 0.000 0.759 333 G HN 0.258 nan 8.290 nan 0.000 0.550 334 V N 1.544 121.340 119.914 -0.195 0.000 2.872 334 V HA 0.516 4.638 4.120 0.003 0.000 0.307 334 V C 0.909 176.925 176.094 -0.131 0.000 1.072 334 V CA -0.321 61.867 62.300 -0.187 0.000 1.148 334 V CB 0.834 32.481 31.823 -0.294 0.000 0.954 334 V HN 0.454 nan 8.190 nan 0.000 0.490 335 A N 5.302 128.078 122.820 -0.073 0.000 2.545 335 A HA 0.463 4.785 4.320 0.003 0.000 0.253 335 A C 0.354 177.942 177.584 0.007 0.000 1.074 335 A CA 1.063 53.092 52.037 -0.013 0.000 0.760 335 A CB -0.081 18.943 19.000 0.039 0.000 1.005 335 A HN 1.296 nan 8.150 nan 0.000 0.506 336 S N 0.999 116.703 115.700 0.007 0.000 2.536 336 S HA 0.467 4.939 4.470 0.003 0.000 0.271 336 S C -0.481 174.130 174.600 0.019 0.000 1.134 336 S CA -0.713 57.509 58.200 0.037 0.000 0.897 336 S CB 1.258 64.481 63.200 0.037 0.000 1.094 336 S HN 0.603 nan 8.310 nan 0.000 0.473 337 D N 2.252 122.672 120.400 0.033 0.000 2.340 337 D HA 0.150 4.792 4.640 0.003 0.000 0.217 337 D C 0.131 176.426 176.300 -0.008 0.000 1.081 337 D CA 0.470 54.483 54.000 0.020 0.000 0.842 337 D CB 0.434 41.262 40.800 0.047 0.000 0.934 337 D HN 0.557 nan 8.370 nan 0.000 0.511 338 Q N 0.843 120.651 119.800 0.013 0.000 3.853 338 Q HA 0.180 4.522 4.340 0.003 0.000 0.220 338 Q C -2.801 173.230 176.000 0.053 0.000 0.826 338 Q CA -1.364 54.475 55.803 0.060 0.000 0.821 338 Q CB 1.467 30.243 28.738 0.063 0.000 1.546 338 Q HN -0.093 nan 8.270 nan 0.000 0.410 339 P HA -0.074 nan 4.420 nan 0.000 0.267 339 P C 0.568 177.905 177.300 0.061 0.000 1.201 339 P CA 0.205 63.333 63.100 0.046 0.000 0.775 339 P CB 0.546 32.267 31.700 0.036 0.000 0.854 340 H N 0.798 119.868 119.070 0.000 0.000 2.489 340 H HA -0.101 4.457 4.556 0.003 0.000 0.295 340 H C 1.484 176.816 175.328 0.007 0.000 1.082 340 H CA 2.166 58.210 56.048 -0.008 0.000 1.295 340 H CB -0.404 29.335 29.762 -0.038 0.000 1.380 340 H HN 0.515 nan 8.280 nan 0.000 0.548 341 T N -2.127 112.510 114.554 0.138 0.000 3.085 341 T HA -0.133 4.219 4.350 0.003 0.000 0.263 341 T C 0.586 175.361 174.700 0.124 0.000 1.127 341 T CA 0.092 62.252 62.100 0.100 0.000 1.103 341 T CB -0.501 68.407 68.868 0.067 0.000 0.921 341 T HN 0.164 nan 8.240 nan 0.000 0.510 342 Y N 3.488 123.776 120.300 -0.020 0.000 2.404 342 Y HA 0.509 5.061 4.550 0.003 0.000 0.344 342 Y C -2.817 173.054 175.900 -0.049 0.000 0.970 342 Y CA -3.763 54.315 58.100 -0.036 0.000 1.180 342 Y CB 0.858 39.288 38.460 -0.050 0.000 1.138 342 Y HN -0.011 nan 8.280 nan 0.000 0.510 343 P HA 0.196 nan 4.420 nan 0.000 0.276 343 P C -0.878 176.068 177.300 -0.590 0.000 1.230 343 P CA -0.098 62.785 63.100 -0.361 0.000 0.776 343 P CB 0.799 32.391 31.700 -0.181 0.000 0.888 344 L N 2.154 123.139 121.223 -0.396 0.000 2.397 344 L HA 0.248 4.590 4.340 0.003 0.000 0.271 344 L C 1.288 178.116 176.870 -0.069 0.000 1.148 344 L CA 0.094 54.740 54.840 -0.324 0.000 0.825 344 L CB 0.443 42.217 42.059 -0.475 0.000 1.117 344 L HN 0.467 nan 8.230 nan 0.000 0.456 345 T N -3.259 111.249 114.554 -0.077 0.000 3.174 345 T HA 0.191 4.543 4.350 0.003 0.000 0.269 345 T C 0.239 174.947 174.700 0.013 0.000 1.017 345 T CA -0.422 61.667 62.100 -0.017 0.000 0.899 345 T CB -0.087 68.749 68.868 -0.052 0.000 1.077 345 T HN 0.536 nan 8.240 nan 0.000 0.552 346 S N 0.593 116.311 115.700 0.030 0.000 2.526 346 S HA 0.622 5.094 4.470 0.003 0.000 0.293 346 S C -1.011 173.638 174.600 0.081 0.000 1.092 346 S CA -0.959 57.257 58.200 0.026 0.000 0.980 346 S CB 2.398 65.594 63.200 -0.006 0.000 1.048 346 S HN 0.361 nan 8.310 nan 0.000 0.483 347 Q N 1.156 120.997 119.800 0.068 0.000 2.293 347 Q HA 0.649 4.991 4.340 0.003 0.000 0.261 347 Q C -0.677 175.339 176.000 0.027 0.000 0.960 347 Q CA -0.868 54.993 55.803 0.096 0.000 0.882 347 Q CB 1.485 30.261 28.738 0.063 0.000 1.275 347 Q HN 0.966 nan 8.270 nan 0.000 0.445 348 A N 3.082 125.887 122.820 -0.024 0.000 2.409 348 A HA 0.455 4.777 4.320 0.003 0.000 0.262 348 A C -0.302 177.386 177.584 0.173 0.000 1.113 348 A CA -0.085 51.888 52.037 -0.108 0.000 0.790 348 A CB 1.113 19.743 19.000 -0.617 0.000 1.046 348 A HN 0.709 nan 8.150 nan 0.000 0.496 349 S N 1.645 117.428 115.700 0.139 0.000 2.837 349 S HA 0.569 5.041 4.470 0.003 0.000 0.314 349 S C -0.534 174.134 174.600 0.114 0.000 1.098 349 S CA -0.669 57.642 58.200 0.185 0.000 0.903 349 S CB 0.474 63.745 63.200 0.119 0.000 1.310 349 S HN 0.826 nan 8.310 nan 0.000 0.581 350 W N 3.073 124.322 121.300 -0.085 0.000 2.295 350 W HA 0.019 4.681 4.660 0.003 0.000 0.335 350 W C 0.456 176.830 176.519 -0.242 0.000 1.351 350 W CA 1.146 58.363 57.345 -0.212 0.000 1.273 350 W CB -0.163 29.296 29.460 -0.002 0.000 1.214 350 W HN 1.059 nan 8.180 nan 0.000 0.563 351 N N 1.828 119.580 118.700 -1.579 0.000 2.681 351 N HA -0.286 4.456 4.740 0.003 0.000 0.250 351 N C -1.043 173.790 175.510 -1.128 0.000 1.133 351 N CA 1.684 53.812 53.050 -1.536 0.000 0.732 351 N CB -2.139 35.849 38.487 -0.832 0.000 1.107 351 N HN 0.302 nan 8.380 nan 0.000 0.559 352 D N -0.981 118.873 120.400 -0.909 0.000 2.308 352 D HA 0.291 4.933 4.640 0.003 0.000 0.251 352 D C 0.590 176.382 176.300 -0.847 0.000 1.127 352 D CA -0.073 53.531 54.000 -0.662 0.000 0.876 352 D CB 0.222 40.821 40.800 -0.334 0.000 1.176 352 D HN 0.554 nan 8.370 nan 0.000 0.446 353 W N 0.209 121.236 121.300 -0.456 0.000 2.396 353 W HA 0.137 4.801 4.660 0.005 0.000 0.216 353 W C -0.095 176.233 176.519 -0.319 0.000 0.949 353 W CA -0.555 56.493 57.345 -0.495 0.000 1.168 353 W CB 0.610 29.568 29.460 -0.836 0.000 0.829 353 W HN 0.286 nan 8.180 nan 0.000 0.663 354 W N 2.180 123.354 121.300 -0.210 0.000 2.689 354 W HA 0.516 5.177 4.660 0.002 0.000 0.340 354 W C -2.487 174.017 176.519 -0.025 0.000 1.060 354 W CA -3.503 53.729 57.345 -0.189 0.000 1.218 354 W CB -0.622 28.550 29.460 -0.480 0.000 1.410 354 W HN -0.449 nan 8.180 nan 0.000 0.528 355 P HA 0.181 nan 4.420 nan 0.000 0.275 355 P C -0.103 177.396 177.300 0.332 0.000 1.227 355 P CA -0.148 63.071 63.100 0.199 0.000 0.781 355 P CB 0.809 32.596 31.700 0.144 0.000 0.906 356 L N 2.442 123.794 121.223 0.215 0.000 2.417 356 L HA 0.191 4.533 4.340 0.003 0.000 0.268 356 L C 1.224 178.176 176.870 0.138 0.000 1.158 356 L CA -0.594 54.336 54.840 0.150 0.000 0.819 356 L CB -0.053 42.034 42.059 0.047 0.000 1.112 356 L HN 0.550 nan 8.230 nan 0.000 0.458 357 H N 3.031 122.122 119.070 0.036 0.000 3.064 357 H HA -0.008 4.550 4.556 0.003 0.000 0.329 357 H C -0.734 174.615 175.328 0.035 0.000 1.020 357 H CA 0.607 56.680 56.048 0.042 0.000 1.402 357 H CB 0.449 30.211 29.762 0.001 0.000 1.379 357 H HN 0.453 nan 8.280 nan 0.000 0.594 358 Q N 3.786 123.270 119.800 -0.527 0.000 2.325 358 Q HA 0.181 4.523 4.340 0.003 0.000 0.270 358 Q C 0.991 176.693 176.000 -0.497 0.000 1.020 358 Q CA -0.645 54.954 55.803 -0.340 0.000 0.785 358 Q CB 2.051 30.780 28.738 -0.015 0.000 1.259 358 Q HN 0.860 nan 8.270 nan 0.000 0.452 359 S N 1.930 117.480 115.700 -0.249 0.000 2.406 359 S HA -0.227 4.245 4.470 0.003 0.000 0.242 359 S C 1.055 175.599 174.600 -0.093 0.000 1.079 359 S CA 2.307 60.462 58.200 -0.074 0.000 1.133 359 S CB -0.125 63.086 63.200 0.017 0.000 1.005 359 S HN 0.849 nan 8.310 nan 0.000 0.443 360 D N 1.443 121.819 120.400 -0.041 0.000 2.427 360 D HA 0.025 4.667 4.640 0.003 0.000 0.224 360 D C 0.374 176.583 176.300 -0.152 0.000 1.157 360 D CA -0.323 53.650 54.000 -0.044 0.000 0.828 360 D CB -0.712 40.115 40.800 0.045 0.000 0.974 360 D HN 0.622 nan 8.370 nan 0.000 0.498 361 Q N 0.937 120.618 119.800 -0.198 0.000 2.304 361 Q HA 0.162 4.504 4.340 0.003 0.000 0.301 361 Q C -2.197 173.527 176.000 -0.460 0.000 1.063 361 Q CA -1.006 54.562 55.803 -0.390 0.000 0.947 361 Q CB -0.020 28.596 28.738 -0.204 0.000 1.201 361 Q HN 0.036 nan 8.270 nan 0.000 0.389 362 P HA 0.176 nan 4.420 nan 0.000 0.288 362 P C -1.331 175.934 177.300 -0.058 0.000 1.267 362 P CA -0.332 62.591 63.100 -0.295 0.000 0.815 362 P CB 0.755 32.278 31.700 -0.295 0.000 0.989 363 H N 0.543 119.543 119.070 -0.116 0.000 2.673 363 H HA 0.129 4.687 4.556 0.004 0.000 0.293 363 H C 1.377 176.671 175.328 -0.057 0.000 1.065 363 H CA -0.376 55.627 56.048 -0.074 0.000 1.236 363 H CB 1.032 30.759 29.762 -0.058 0.000 1.389 363 H HN 0.425 nan 8.280 nan 0.000 0.481 364 S N 2.457 118.196 115.700 0.064 0.000 2.419 364 S HA -0.131 4.341 4.470 0.003 0.000 0.235 364 S C 2.059 176.683 174.600 0.040 0.000 1.019 364 S CA 0.633 58.854 58.200 0.035 0.000 0.982 364 S CB -0.247 62.972 63.200 0.031 0.000 0.789 364 S HN 0.927 nan 8.310 nan 0.000 0.490 365 G N 1.036 109.851 108.800 0.025 0.000 2.269 365 G HA2 0.026 3.988 3.960 0.003 0.000 0.277 365 G HA3 0.026 3.988 3.960 0.003 0.000 0.277 365 G C 1.155 176.084 174.900 0.049 0.000 1.008 365 G CA 0.737 45.842 45.100 0.009 0.000 0.774 365 G HN 1.893 nan 8.290 nan 0.000 0.511 366 G N -3.195 105.659 108.800 0.090 0.000 2.195 366 G HA2 -0.063 3.899 3.960 0.003 0.000 0.246 366 G HA3 -0.063 3.899 3.960 0.003 0.000 0.246 366 G C 0.469 175.448 174.900 0.132 0.000 0.984 366 G CA 0.405 45.606 45.100 0.167 0.000 0.633 366 G HN 1.575 nan 8.290 nan 0.000 0.525 367 V N 1.179 121.148 119.914 0.092 0.000 2.555 367 V HA 0.664 4.786 4.120 0.003 0.000 0.286 367 V C 0.976 177.103 176.094 0.054 0.000 1.044 367 V CA 1.242 63.592 62.300 0.085 0.000 1.026 367 V CB 0.830 32.688 31.823 0.059 0.000 0.981 367 V HN 1.656 nan 8.190 nan 0.000 0.480 368 G N 4.321 113.157 108.800 0.060 0.000 2.320 368 G HA2 0.189 4.151 3.960 0.003 0.000 0.297 368 G HA3 0.189 4.151 3.960 0.003 0.000 0.297 368 G C -0.743 174.157 174.900 -0.000 0.000 1.344 368 G CA -1.054 44.051 45.100 0.008 0.000 0.851 368 G HN 0.559 nan 8.290 nan 0.000 0.567 369 R N 0.814 121.290 120.500 -0.041 0.000 3.572 369 R HA 0.079 4.421 4.340 0.003 0.000 0.186 369 R C 0.436 176.674 176.300 -0.103 0.000 1.727 369 R CA 0.014 56.085 56.100 -0.048 0.000 1.267 369 R CB -0.587 29.672 30.300 -0.068 0.000 1.318 369 R HN 0.382 nan 8.270 nan 0.000 0.718 370 N N 1.060 119.621 118.700 -0.233 0.000 2.353 370 N HA -0.024 4.718 4.740 0.003 0.000 0.185 370 N C -0.915 174.339 175.510 -0.427 0.000 1.098 370 N CA 0.531 53.298 53.050 -0.472 0.000 0.872 370 N CB 0.393 38.384 38.487 -0.826 0.000 0.970 370 N HN 0.315 nan 8.380 nan 0.000 0.467 371 Y N -0.446 119.960 120.300 0.177 0.000 2.446 371 Y HA 0.709 5.261 4.550 0.003 0.000 0.345 371 Y C 0.804 176.993 175.900 0.481 0.000 0.984 371 Y CA -1.062 57.272 58.100 0.391 0.000 1.058 371 Y CB 2.283 40.942 38.460 0.333 0.000 1.220 371 Y HN -0.128 nan 8.280 nan 0.000 0.455 372 G N 1.364 110.658 108.800 0.823 0.000 2.623 372 G HA2 0.657 4.619 3.960 0.003 0.000 0.290 372 G HA3 0.657 4.619 3.960 0.003 0.000 0.290 372 G C -2.102 173.121 174.900 0.538 0.000 1.437 372 G CA -0.935 44.511 45.100 0.577 0.000 0.798 372 G HN 0.576 nan 8.290 nan 0.000 0.488 373 F N -1.480 118.667 119.950 0.329 0.000 2.619 373 F HA 0.732 5.261 4.527 0.003 0.000 0.308 373 F C -1.201 174.804 175.800 0.342 0.000 1.097 373 F CA -1.905 56.198 58.000 0.172 0.000 0.953 373 F CB 1.520 40.473 39.000 -0.079 0.000 1.287 373 F HN 0.654 nan 8.300 nan 0.000 0.446 374 Y N 3.959 124.499 120.300 0.400 0.000 2.304 374 Y HA 0.600 5.152 4.550 0.003 0.000 0.328 374 Y C -1.166 175.006 175.900 0.454 0.000 1.123 374 Y CA -0.933 57.378 58.100 0.352 0.000 1.218 374 Y CB 0.698 39.351 38.460 0.322 0.000 1.207 374 Y HN 0.712 nan 8.280 nan 0.000 0.495 375 Y N 2.380 122.377 120.300 -0.504 0.000 2.638 375 Y HA 0.733 5.285 4.550 0.003 0.000 0.335 375 Y C -2.194 173.365 175.900 -0.569 0.000 1.155 375 Y CA -1.715 56.111 58.100 -0.455 0.000 1.046 375 Y CB 0.836 39.312 38.460 0.027 0.000 1.303 375 Y HN 0.327 nan 8.280 nan 0.000 0.460 376 V N 2.353 122.064 119.914 -0.338 0.000 2.384 376 V HA 0.259 4.381 4.120 0.003 0.000 0.287 376 V C -0.601 175.457 176.094 -0.060 0.000 1.020 376 V CA -0.446 61.689 62.300 -0.275 0.000 0.850 376 V CB 1.020 32.766 31.823 -0.129 0.000 0.987 376 V HN 0.881 nan 8.190 nan 0.000 0.436 377 D N 2.401 122.738 120.400 -0.104 0.000 2.433 377 D HA 0.211 4.853 4.640 0.003 0.000 0.255 377 D C 1.556 177.878 176.300 0.037 0.000 1.226 377 D CA 0.473 54.509 54.000 0.060 0.000 1.015 377 D CB 1.247 42.096 40.800 0.081 0.000 1.091 377 D HN 0.710 nan 8.370 nan 0.000 0.527 378 T N -3.325 111.263 114.554 0.057 0.000 3.051 378 T HA -0.147 4.205 4.350 0.003 0.000 0.269 378 T C 1.652 176.365 174.700 0.021 0.000 1.127 378 T CA 1.250 63.371 62.100 0.037 0.000 1.107 378 T CB -0.474 68.417 68.868 0.038 0.000 0.898 378 T HN 0.382 nan 8.240 nan 0.000 0.517 379 T N -0.616 113.946 114.554 0.015 0.000 3.129 379 T HA 0.385 4.737 4.350 0.003 0.000 0.251 379 T C 1.824 176.524 174.700 0.000 0.000 1.117 379 T CA 0.791 62.895 62.100 0.007 0.000 1.034 379 T CB -1.032 67.838 68.868 0.004 0.000 0.968 379 T HN 0.847 nan 8.240 nan 0.000 0.526 380 G N 0.907 109.705 108.800 -0.004 0.000 2.168 380 G HA2 -0.235 3.727 3.960 0.003 0.000 0.263 380 G HA3 -0.235 3.727 3.960 0.003 0.000 0.263 380 G C -0.240 174.648 174.900 -0.020 0.000 0.977 380 G CA 0.340 45.436 45.100 -0.007 0.000 0.659 380 G HN 0.656 nan 8.290 nan 0.000 0.533 381 E N 0.381 120.556 120.200 -0.042 0.000 2.283 381 E HA 0.493 4.845 4.350 0.003 0.000 0.278 381 E C 0.893 177.417 176.600 -0.126 0.000 1.027 381 E CA -0.134 56.233 56.400 -0.055 0.000 0.843 381 E CB 1.071 30.739 29.700 -0.054 0.000 1.062 381 E HN 0.345 nan 8.360 nan 0.000 0.401 382 G N 3.308 112.067 108.800 -0.069 0.000 2.361 382 G HA2 0.165 4.127 3.960 0.003 0.000 0.260 382 G HA3 0.165 4.127 3.960 0.003 0.000 0.260 382 G C -0.288 174.507 174.900 -0.175 0.000 1.261 382 G CA -0.292 44.766 45.100 -0.070 0.000 0.897 382 G HN 0.238 nan 8.290 nan 0.000 0.499 383 K N 0.604 120.731 120.400 -0.455 0.000 2.444 383 K HA 0.532 4.854 4.320 0.003 0.000 0.252 383 K C -1.450 174.986 176.600 -0.274 0.000 0.993 383 K CA -0.661 55.345 56.287 -0.469 0.000 0.847 383 K CB 2.401 34.406 32.500 -0.825 0.000 1.340 383 K HN 0.414 nan 8.250 nan 0.000 0.446 384 c N 1.346 119.926 118.600 -0.034 0.000 2.381 384 c HA 0.695 5.267 4.570 0.003 0.000 0.328 384 c C -0.633 173.495 174.090 0.062 0.000 1.190 384 c CA -0.311 56.079 56.329 0.102 0.000 1.369 384 c CB -0.204 42.389 42.510 0.137 0.000 2.029 384 c HN 0.775 nan 8.230 nan 0.000 0.448 385 A N 6.938 129.704 122.820 -0.090 0.000 2.260 385 A HA 0.768 5.090 4.320 0.003 0.000 0.314 385 A C -0.875 176.660 177.584 -0.082 0.000 1.257 385 A CA -0.332 51.591 52.037 -0.190 0.000 0.871 385 A CB 0.392 19.062 19.000 -0.550 0.000 1.166 385 A HN 0.915 nan 8.150 nan 0.000 0.522 386 L N 2.259 123.469 121.223 -0.022 0.000 2.322 386 L HA 0.705 5.047 4.340 0.003 0.000 0.281 386 L C 0.342 177.128 176.870 -0.141 0.000 1.014 386 L CA -0.321 54.514 54.840 -0.008 0.000 0.815 386 L CB 1.916 43.975 42.059 0.001 0.000 1.247 386 L HN 0.669 nan 8.230 nan 0.000 0.421 387 S N 0.033 115.569 115.700 -0.273 0.000 2.564 387 S HA 0.369 4.841 4.470 0.003 0.000 0.274 387 S C -0.374 174.125 174.600 -0.168 0.000 1.124 387 S CA -0.656 57.277 58.200 -0.444 0.000 0.869 387 S CB 1.630 64.084 63.200 -1.243 0.000 1.105 387 S HN 0.753 nan 8.310 nan 0.000 0.472 388 D N 1.238 121.587 120.400 -0.086 0.000 2.349 388 D HA 0.084 4.726 4.640 0.003 0.000 0.214 388 D C -0.141 176.201 176.300 0.071 0.000 1.063 388 D CA 0.054 54.102 54.000 0.081 0.000 0.847 388 D CB 0.007 40.825 40.800 0.031 0.000 0.933 388 D HN 0.306 nan 8.370 nan 0.000 0.513 389 Q N 1.194 120.941 119.800 -0.088 0.000 2.281 389 Q HA 0.166 4.508 4.340 0.003 0.000 0.267 389 Q C -0.002 175.878 176.000 -0.201 0.000 1.053 389 Q CA -0.268 55.487 55.803 -0.080 0.000 0.905 389 Q CB 1.601 30.322 28.738 -0.028 0.000 1.195 389 Q HN 0.080 nan 8.270 nan 0.000 0.398 390 V N 6.870 126.626 119.914 -0.264 0.000 2.557 390 V HA -0.010 4.112 4.120 0.003 0.000 0.301 390 V C -1.722 174.141 176.094 -0.385 0.000 1.026 390 V CA -0.626 61.346 62.300 -0.547 0.000 1.137 390 V CB 0.097 31.768 31.823 -0.253 0.000 0.917 390 V HN 0.641 nan 8.190 nan 0.000 0.484 391 P HA 0.274 nan 4.420 nan 0.000 0.279 391 P C -0.498 176.680 177.300 -0.204 0.000 1.239 391 P CA -0.293 62.611 63.100 -0.328 0.000 0.789 391 P CB 1.001 32.353 31.700 -0.579 0.000 0.933 392 D N 0.163 120.499 120.400 -0.106 0.000 2.527 392 D HA 0.116 4.758 4.640 0.003 0.000 0.224 392 D C 0.011 176.281 176.300 -0.051 0.000 1.217 392 D CA -0.210 53.764 54.000 -0.044 0.000 0.819 392 D CB -0.751 40.055 40.800 0.010 0.000 1.061 392 D HN 0.442 nan 8.370 nan 0.000 0.515 393 c N -0.945 117.544 118.600 -0.185 0.000 3.318 393 c HA 0.862 5.434 4.570 0.003 0.000 0.322 393 c C -1.197 172.466 174.090 -0.711 0.000 1.398 393 c CA -1.205 54.828 56.329 -0.493 0.000 1.339 393 c CB 0.737 43.253 42.510 0.010 0.000 1.668 393 c HN 0.154 nan 8.230 nan 0.000 0.462 394 L N 1.178 121.632 121.223 -1.282 0.000 2.354 394 L HA 0.796 5.138 4.340 0.003 0.000 0.269 394 L C -0.598 176.131 176.870 -0.236 0.000 1.005 394 L CA -0.775 53.682 54.840 -0.639 0.000 0.819 394 L CB 1.872 43.580 42.059 -0.586 0.000 1.311 394 L HN 0.620 nan 8.230 nan 0.000 0.423 395 V N 0.983 120.805 119.914 -0.152 0.000 2.370 395 V HA 0.270 4.392 4.120 0.003 0.000 0.279 395 V C 0.277 176.365 176.094 -0.010 0.000 1.029 395 V CA -0.591 61.675 62.300 -0.057 0.000 0.870 395 V CB 1.708 33.430 31.823 -0.169 0.000 0.984 395 V HN 0.904 nan 8.190 nan 0.000 0.451 396 S N 3.045 118.789 115.700 0.073 0.000 2.531 396 S HA 0.454 4.926 4.470 0.003 0.000 0.279 396 S C -0.508 173.946 174.600 -0.244 0.000 1.305 396 S CA -0.465 57.632 58.200 -0.171 0.000 1.058 396 S CB 1.017 64.138 63.200 -0.133 0.000 0.899 396 S HN 0.823 nan 8.310 nan 0.000 0.493 397 D N 1.346 121.537 120.400 -0.349 0.000 2.591 397 D HA 0.264 4.906 4.640 0.003 0.000 0.222 397 D C 0.193 176.350 176.300 -0.238 0.000 1.360 397 D CA -0.553 53.304 54.000 -0.237 0.000 0.967 397 D CB 1.418 42.096 40.800 -0.204 0.000 1.456 397 D HN 0.359 nan 8.370 nan 0.000 0.588 398 S N 1.593 117.184 115.700 -0.182 0.000 2.515 398 S HA 0.017 4.489 4.470 0.003 0.000 0.231 398 S C 1.701 176.247 174.600 -0.091 0.000 0.987 398 S CA 0.858 58.960 58.200 -0.164 0.000 0.936 398 S CB 0.246 63.372 63.200 -0.124 0.000 0.766 398 S HN 0.596 nan 8.310 nan 0.000 0.528 399 A N 0.918 123.706 122.820 -0.053 0.000 2.132 399 A HA 0.625 4.947 4.320 0.003 0.000 0.213 399 A C 1.134 178.763 177.584 0.075 0.000 1.154 399 A CA 0.393 52.445 52.037 0.026 0.000 0.753 399 A CB -0.239 18.778 19.000 0.028 0.000 0.826 399 A HN 0.464 nan 8.150 nan 0.000 0.469 400 A N -0.430 122.382 122.820 -0.014 0.000 2.304 400 A HA 0.583 4.905 4.320 0.003 0.000 0.271 400 A C -0.418 177.169 177.584 0.004 0.000 1.091 400 A CA -0.169 51.880 52.037 0.020 0.000 0.812 400 A CB 0.614 19.546 19.000 -0.114 0.000 1.056 400 A HN 0.549 nan 8.150 nan 0.000 0.489 401 V N 1.198 121.134 119.914 0.037 0.000 2.569 401 V HA 0.377 4.499 4.120 0.003 0.000 0.301 401 V C -0.174 175.627 176.094 -0.489 0.000 1.044 401 V CA -0.554 61.591 62.300 -0.257 0.000 0.874 401 V CB 1.661 33.272 31.823 -0.355 0.000 1.002 401 V HN 0.829 nan 8.190 nan 0.000 0.424 402 S N 4.214 119.559 115.700 -0.592 0.000 2.457 402 S HA 0.751 5.223 4.470 0.003 0.000 0.289 402 S C -0.949 173.311 174.600 -0.567 0.000 1.163 402 S CA -0.351 57.403 58.200 -0.743 0.000 1.078 402 S CB 0.527 62.739 63.200 -1.646 0.000 0.987 402 S HN 0.536 nan 8.310 nan 0.000 0.482 403 Y N 1.093 121.477 120.300 0.139 0.000 2.528 403 Y HA 0.668 5.220 4.550 0.003 0.000 0.335 403 Y C 1.053 177.262 175.900 0.515 0.000 1.093 403 Y CA -0.923 57.395 58.100 0.363 0.000 1.134 403 Y CB 1.402 40.126 38.460 0.439 0.000 1.253 403 Y HN 0.662 nan 8.280 nan 0.000 0.478 404 T N -2.750 112.187 114.554 0.638 0.000 2.864 404 T HA 0.656 5.008 4.350 0.003 0.000 0.289 404 T C 0.736 175.599 174.700 0.270 0.000 1.082 404 T CA -0.391 61.963 62.100 0.423 0.000 1.009 404 T CB 1.455 70.551 68.868 0.380 0.000 1.234 404 T HN 0.688 nan 8.240 nan 0.000 0.526 405 A N 0.156 123.044 122.820 0.114 0.000 2.070 405 A HA 0.322 4.644 4.320 0.003 0.000 0.220 405 A C 2.314 180.023 177.584 0.208 0.000 1.159 405 A CA 1.755 53.891 52.037 0.164 0.000 0.656 405 A CB -1.292 17.781 19.000 0.122 0.000 0.800 405 A HN 1.249 nan 8.150 nan 0.000 0.453 406 A N -0.648 122.283 122.820 0.185 0.000 1.997 406 A HA 0.477 4.799 4.320 0.003 0.000 0.212 406 A C 1.583 179.391 177.584 0.373 0.000 1.178 406 A CA 0.975 53.136 52.037 0.206 0.000 0.698 406 A CB -0.765 18.303 19.000 0.114 0.000 0.842 406 A HN 0.667 nan 8.150 nan 0.000 0.458 407 G N -0.944 108.081 108.800 0.376 0.000 2.543 407 G HA2 0.418 4.380 3.960 0.003 0.000 0.290 407 G HA3 0.418 4.380 3.960 0.003 0.000 0.290 407 G C 0.067 175.255 174.900 0.480 0.000 1.310 407 G CA 0.174 45.454 45.100 0.300 0.000 1.025 407 G HN 0.206 nan 8.290 nan 0.000 0.502 408 S N -1.464 114.269 115.700 0.055 0.000 2.603 408 S HA 0.114 4.586 4.470 0.003 0.000 0.268 408 S C 1.477 175.815 174.600 -0.437 0.000 1.317 408 S CA -0.710 57.479 58.200 -0.018 0.000 1.012 408 S CB 0.955 63.923 63.200 -0.385 0.000 0.926 408 S HN 0.505 nan 8.310 nan 0.000 0.539 409 L N 3.720 124.120 121.223 -1.373 0.000 2.017 409 L HA 0.110 4.452 4.340 0.003 0.000 0.208 409 L C 1.363 177.902 176.870 -0.551 0.000 1.073 409 L CA 1.693 55.550 54.840 -1.638 0.000 0.745 409 L CB -0.964 39.966 42.059 -1.881 0.000 0.894 409 L HN 0.602 nan 8.230 nan 0.000 0.432 410 S N -0.471 114.985 115.700 -0.406 0.000 2.576 410 S HA 0.034 4.506 4.470 0.003 0.000 0.276 410 S C 1.041 175.560 174.600 -0.134 0.000 1.339 410 S CA -0.076 58.005 58.200 -0.197 0.000 1.039 410 S CB 0.386 63.509 63.200 -0.129 0.000 0.902 410 S HN 0.530 nan 8.310 nan 0.000 0.516 411 E N 2.078 122.231 120.200 -0.077 0.000 2.472 411 E HA 0.152 4.504 4.350 0.003 0.000 0.196 411 E C -0.139 176.435 176.600 -0.045 0.000 1.033 411 E CA 0.094 56.465 56.400 -0.047 0.000 0.886 411 E CB 0.269 29.952 29.700 -0.029 0.000 0.944 411 E HN 0.642 nan 8.360 nan 0.000 0.492 412 E N 1.613 121.778 120.200 -0.058 0.000 2.214 412 E HA 0.215 4.567 4.350 0.003 0.000 0.274 412 E C -0.810 175.740 176.600 -0.082 0.000 0.977 412 E CA -0.467 55.904 56.400 -0.049 0.000 0.827 412 E CB 1.505 31.187 29.700 -0.030 0.000 1.130 412 E HN -0.152 nan 8.360 nan 0.000 0.394 413 T N 5.012 119.525 114.554 -0.069 0.000 2.769 413 T HA 0.136 4.488 4.350 0.003 0.000 0.293 413 T C -1.982 172.660 174.700 -0.097 0.000 0.931 413 T CA -1.160 60.885 62.100 -0.093 0.000 1.139 413 T CB -0.008 68.827 68.868 -0.054 0.000 0.881 413 T HN 0.288 nan 8.240 nan 0.000 0.532 414 P HA 0.152 nan 4.420 nan 0.000 0.274 414 P C 0.703 177.883 177.300 -0.201 0.000 1.237 414 P CA -0.553 62.420 63.100 -0.212 0.000 0.793 414 P CB 0.761 32.149 31.700 -0.519 0.000 0.977 415 N N 1.530 120.205 118.700 -0.041 0.000 2.309 415 N HA -0.171 4.571 4.740 0.003 0.000 0.182 415 N C 1.269 176.853 175.510 0.122 0.000 1.018 415 N CA 1.213 54.299 53.050 0.059 0.000 0.876 415 N CB -1.310 37.252 38.487 0.125 0.000 0.972 415 N HN 0.527 nan 8.380 nan 0.000 0.434 416 F N 0.479 120.561 119.950 0.220 0.000 2.802 416 F HA 0.322 4.851 4.527 0.003 0.000 0.300 416 F C 1.504 177.458 175.800 0.257 0.000 1.168 416 F CA -0.447 57.693 58.000 0.232 0.000 1.433 416 F CB -0.461 38.719 39.000 0.300 0.000 1.115 416 F HN 0.083 nan 8.300 nan 0.000 0.582 417 I N -1.054 119.557 120.570 0.068 0.000 3.927 417 I HA 0.431 4.603 4.170 0.003 0.000 0.332 417 I C -0.426 175.757 176.117 0.110 0.000 1.485 417 I CA -0.215 61.223 61.300 0.230 0.000 1.131 417 I CB -0.109 38.147 38.000 0.427 0.000 1.092 417 I HN -0.058 nan 8.210 nan 0.000 0.410 418 I N 2.797 123.414 120.570 0.077 0.000 2.354 418 I HA 0.473 4.645 4.170 0.003 0.000 0.292 418 I C -1.885 174.266 176.117 0.056 0.000 0.989 418 I CA -1.902 59.425 61.300 0.044 0.000 1.188 418 I CB 1.203 39.220 38.000 0.028 0.000 1.342 418 I HN -0.013 nan 8.210 nan 0.000 0.457 432 A N 1.352 124.042 122.820 -0.217 0.000 2.076 432 A HA 0.355 4.677 4.320 0.003 0.000 0.220 432 A C 1.927 179.303 177.584 -0.346 0.000 1.160 432 A CA 1.480 53.362 52.037 -0.259 0.000 0.653 432 A CB -0.733 18.116 19.000 -0.251 0.000 0.801 432 A HN 0.633 nan 8.150 nan 0.000 0.455 433 L N -1.285 119.697 121.223 -0.402 0.000 2.857 433 L HA 0.190 4.532 4.340 0.003 0.000 0.249 433 L C 0.595 177.306 176.870 -0.266 0.000 1.172 433 L CA -0.303 54.316 54.840 -0.367 0.000 0.980 433 L CB 0.155 41.959 42.059 -0.426 0.000 1.299 433 L HN 0.347 nan 8.230 nan 0.000 0.535 434 Q N 0.255 119.908 119.800 -0.244 0.000 2.249 434 Q HA 0.527 4.869 4.340 0.003 0.000 0.226 434 Q C -0.466 175.368 176.000 -0.277 0.000 0.983 434 Q CA -0.096 55.584 55.803 -0.205 0.000 0.930 434 Q CB 2.003 30.656 28.738 -0.142 0.000 1.193 434 Q HN 0.402 nan 8.270 nan 0.000 0.508 435 c N -2.243 116.217 118.600 -0.233 0.000 3.253 435 c HA 0.693 5.265 4.570 0.003 0.000 0.342 435 c C -0.484 173.543 174.090 -0.104 0.000 1.306 435 c CA -0.956 55.226 56.329 -0.244 0.000 1.207 435 c CB 0.951 43.132 42.510 -0.548 0.000 1.479 435 c HN 0.810 nan 8.230 nan 0.000 0.469 439 K N 2.639 123.076 120.400 0.060 0.000 2.414 439 K HA 0.305 4.627 4.320 0.003 0.000 0.204 439 K C -0.349 176.302 176.600 0.086 0.000 1.026 439 K CA -0.323 55.994 56.287 0.049 0.000 1.108 439 K CB 0.000 32.523 32.500 0.038 0.000 0.855 439 K HN 0.115 nan 8.250 nan 0.000 0.517 440 F N 2.671 122.594 119.950 -0.045 0.000 2.523 440 F HA 0.451 4.980 4.527 0.003 0.000 0.322 440 F C -2.579 173.188 175.800 -0.054 0.000 1.361 440 F CA -2.452 55.512 58.000 -0.060 0.000 1.151 440 F CB 1.033 39.990 39.000 -0.072 0.000 1.391 440 F HN -0.017 nan 8.300 nan 0.000 0.566 441 P HA 0.135 nan 4.420 nan 0.000 0.276 441 P C -0.754 176.493 177.300 -0.088 0.000 1.252 441 P CA -0.279 62.797 63.100 -0.040 0.000 0.802 441 P CB 0.811 32.485 31.700 -0.043 0.000 1.035 442 D N -0.194 120.189 120.400 -0.028 0.000 2.493 442 D HA 0.154 4.796 4.640 0.003 0.000 0.240 442 D C 0.253 176.469 176.300 -0.140 0.000 1.142 442 D CA 0.892 54.833 54.000 -0.099 0.000 0.872 442 D CB -0.136 40.681 40.800 0.027 0.000 1.173 442 D HN 0.176 nan 8.370 nan 0.000 0.467 443 S N 2.050 117.531 115.700 -0.366 0.000 2.614 443 S HA 0.601 5.073 4.470 0.003 0.000 0.288 443 S C -1.428 172.938 174.600 -0.390 0.000 1.137 443 S CA -0.815 57.244 58.200 -0.235 0.000 0.992 443 S CB 0.206 63.258 63.200 -0.247 0.000 1.026 443 S HN 0.239 nan 8.310 nan 0.000 0.486 444 F N 2.518 122.475 119.950 0.011 0.000 2.495 444 F HA 0.639 5.168 4.527 0.004 0.000 0.327 444 F C 1.199 177.030 175.800 0.052 0.000 1.103 444 F CA -0.636 57.385 58.000 0.034 0.000 0.949 444 F CB 1.807 40.820 39.000 0.022 0.000 1.142 444 F HN 0.731 nan 8.300 nan 0.000 0.457 445 G N 0.815 109.748 108.800 0.222 0.000 2.651 445 G HA2 0.498 4.460 3.960 0.003 0.000 0.260 445 G HA3 0.498 4.460 3.960 0.003 0.000 0.260 445 G C -0.502 174.482 174.900 0.140 0.000 1.216 445 G CA -0.522 44.685 45.100 0.178 0.000 0.913 445 G HN 0.888 nan 8.290 nan 0.000 0.535 446 A N -0.998 121.881 122.820 0.098 0.000 2.386 446 A HA 0.391 4.713 4.320 0.003 0.000 0.248 446 A C 0.782 178.388 177.584 0.036 0.000 1.082 446 A CA -0.234 51.840 52.037 0.061 0.000 0.789 446 A CB 0.164 19.193 19.000 0.048 0.000 1.025 446 A HN 1.124 nan 8.150 nan 0.000 0.490 447 c N 2.134 120.748 118.600 0.023 0.000 2.648 447 c HA 0.258 4.830 4.570 0.003 0.000 0.415 447 c C 0.316 174.400 174.090 -0.009 0.000 1.366 447 c CA -0.055 56.279 56.329 0.009 0.000 1.756 447 c CB -1.249 41.263 42.510 0.005 0.000 2.549 447 c HN 0.824 nan 8.230 nan 0.000 0.597 448 D N 3.917 124.303 120.400 -0.024 0.000 2.365 448 D HA 0.155 4.797 4.640 0.003 0.000 0.237 448 D C 1.016 177.301 176.300 -0.025 0.000 1.190 448 D CA -0.349 53.628 54.000 -0.038 0.000 0.867 448 D CB 1.047 41.806 40.800 -0.069 0.000 1.050 448 D HN 0.500 nan 8.370 nan 0.000 0.491 449 V N 1.582 121.484 119.914 -0.019 0.000 3.380 449 V HA -0.097 4.025 4.120 0.003 0.000 0.268 449 V C 1.578 177.664 176.094 -0.014 0.000 1.168 449 V CA 0.994 63.286 62.300 -0.013 0.000 1.156 449 V CB -0.832 30.986 31.823 -0.009 0.000 0.785 449 V HN 0.451 nan 8.190 nan 0.000 0.487 450 Q N 1.328 121.117 119.800 -0.018 0.000 2.123 450 Q HA 0.251 4.593 4.340 0.003 0.000 0.196 450 Q C 2.343 178.334 176.000 -0.015 0.000 0.958 450 Q CA 1.550 57.343 55.803 -0.016 0.000 0.841 450 Q CB -0.252 28.475 28.738 -0.018 0.000 0.915 450 Q HN 0.704 nan 8.270 nan 0.000 0.455 451 A N -0.138 122.670 122.820 -0.020 0.000 2.095 451 A HA 0.061 4.383 4.320 0.003 0.000 0.212 451 A C 1.139 178.716 177.584 -0.012 0.000 1.162 451 A CA 0.277 52.303 52.037 -0.017 0.000 0.753 451 A CB -0.205 18.779 19.000 -0.026 0.000 0.840 451 A HN 0.514 nan 8.150 nan 0.000 0.468 452 c N 0.135 118.728 118.600 -0.013 0.000 4.424 452 c HA -0.086 4.486 4.570 0.003 0.000 0.304 452 c C -0.139 173.949 174.090 -0.003 0.000 1.344 452 c CA 0.659 56.983 56.329 -0.007 0.000 2.033 452 c CB -2.442 40.066 42.510 -0.004 0.000 1.264 452 c HN 0.487 nan 8.230 nan 0.000 0.750 453 K N 0.860 121.256 120.400 -0.008 0.000 2.426 453 K HA 0.696 5.018 4.320 0.003 0.000 0.251 453 K C -0.158 176.441 176.600 -0.001 0.000 0.941 453 K CA -0.517 55.770 56.287 -0.000 0.000 0.808 453 K CB 1.960 34.454 32.500 -0.010 0.000 1.265 453 K HN 0.768 nan 8.250 nan 0.000 0.432 454 R N -0.123 120.395 120.500 0.030 0.000 2.888 454 R HA 0.435 4.777 4.340 0.003 0.000 0.266 454 R C -0.542 175.794 176.300 0.060 0.000 1.020 454 R CA -0.991 55.135 56.100 0.043 0.000 0.963 454 R CB 1.073 31.429 30.300 0.093 0.000 1.197 454 R HN 0.361 nan 8.270 nan 0.000 0.481 455 Q N 1.862 121.692 119.800 0.051 0.000 2.332 455 Q HA 0.156 4.498 4.340 0.003 0.000 0.263 455 Q C -1.093 174.939 176.000 0.054 0.000 0.979 455 Q CA 0.300 56.142 55.803 0.065 0.000 0.885 455 Q CB 1.018 29.827 28.738 0.119 0.000 1.218 455 Q HN 0.592 nan 8.270 nan 0.000 0.405 456 K N 2.352 122.742 120.400 -0.018 0.000 2.397 456 K HA 0.529 4.851 4.320 0.003 0.000 0.253 456 K C -1.501 175.029 176.600 -0.117 0.000 0.932 456 K CA -0.511 55.635 56.287 -0.235 0.000 0.795 456 K CB 1.478 33.813 32.500 -0.275 0.000 1.159 456 K HN 0.707 nan 8.250 nan 0.000 0.424 457 T N 2.144 116.593 114.554 -0.175 0.000 2.840 457 T HA 0.434 4.786 4.350 0.003 0.000 0.287 457 T C -1.106 173.594 174.700 0.001 0.000 0.991 457 T CA -0.721 61.378 62.100 -0.001 0.000 0.964 457 T CB 1.327 70.201 68.868 0.010 0.000 0.954 457 T HN 0.733 nan 8.240 nan 0.000 0.438 458 S N 0.716 116.515 115.700 0.165 0.000 2.688 458 S HA 0.698 5.170 4.470 0.003 0.000 0.275 458 S C -1.232 173.506 174.600 0.230 0.000 1.175 458 S CA -0.957 57.350 58.200 0.179 0.000 0.818 458 S CB 1.414 64.623 63.200 0.014 0.000 1.157 458 S HN 0.794 nan 8.310 nan 0.000 0.482 459 c N 2.143 120.845 118.600 0.170 0.000 2.301 459 c HA 0.818 5.390 4.570 0.003 0.000 0.323 459 c C -0.960 173.136 174.090 0.010 0.000 1.265 459 c CA -0.057 56.295 56.329 0.039 0.000 1.503 459 c CB -0.556 41.992 42.510 0.062 0.000 2.195 459 c HN 0.683 nan 8.230 nan 0.000 0.477 460 V N 5.888 125.789 119.914 -0.021 0.000 2.444 460 V HA 0.666 4.788 4.120 0.003 0.000 0.294 460 V C 0.996 177.070 176.094 -0.034 0.000 1.022 460 V CA 0.509 62.798 62.300 -0.019 0.000 0.850 460 V CB 1.215 33.026 31.823 -0.019 0.000 0.992 460 V HN 1.279 nan 8.190 nan 0.000 0.426 461 G N 3.492 112.276 108.800 -0.027 0.000 2.283 461 G HA2 0.039 4.001 3.960 0.003 0.000 0.280 461 G HA3 0.039 4.001 3.960 0.003 0.000 0.280 461 G C 1.143 176.018 174.900 -0.041 0.000 1.029 461 G CA 0.771 45.853 45.100 -0.031 0.000 0.840 461 G HN 2.388 nan 8.290 nan 0.000 0.505 462 G N -2.199 106.571 108.800 -0.050 0.000 2.141 462 G HA2 -0.181 3.781 3.960 0.003 0.000 0.242 462 G HA3 -0.181 3.781 3.960 0.003 0.000 0.242 462 G C 0.046 174.886 174.900 -0.100 0.000 0.982 462 G CA 0.898 45.957 45.100 -0.068 0.000 0.662 462 G HN 1.295 nan 8.290 nan 0.000 0.527 463 Q N -0.592 119.148 119.800 -0.099 0.000 2.356 463 Q HA 0.607 4.949 4.340 0.003 0.000 0.270 463 Q C -0.161 175.765 176.000 -0.123 0.000 1.058 463 Q CA -0.981 54.764 55.803 -0.097 0.000 0.802 463 Q CB 2.331 31.045 28.738 -0.040 0.000 1.303 463 Q HN 0.336 nan 8.270 nan 0.000 0.444 464 I N 3.122 123.594 120.570 -0.165 0.000 2.533 464 I HA -0.035 4.137 4.170 0.003 0.000 0.284 464 I C 0.110 176.255 176.117 0.047 0.000 1.109 464 I CA 0.185 61.334 61.300 -0.252 0.000 1.412 464 I CB 0.444 38.183 38.000 -0.436 0.000 1.396 464 I HN 0.285 nan 8.210 nan 0.000 0.543 465 Q N 4.998 124.827 119.800 0.048 0.000 2.266 465 Q HA 0.463 4.805 4.340 0.003 0.000 0.261 465 Q C -0.587 175.512 176.000 0.166 0.000 0.985 465 Q CA -0.521 55.346 55.803 0.107 0.000 0.873 465 Q CB 2.127 30.886 28.738 0.035 0.000 1.306 465 Q HN 0.577 nan 8.270 nan 0.000 0.447 466 S N 1.117 116.939 115.700 0.204 0.000 2.673 466 S HA 0.573 5.045 4.470 0.003 0.000 0.256 466 S C -0.868 173.820 174.600 0.148 0.000 1.141 466 S CA -0.247 58.101 58.200 0.246 0.000 1.109 466 S CB 0.446 63.940 63.200 0.489 0.000 1.101 466 S HN 0.697 nan 8.310 nan 0.000 0.471 467 T N 0.855 115.461 114.554 0.088 0.000 2.812 467 T HA 0.728 5.080 4.350 0.003 0.000 0.294 467 T C -0.722 173.996 174.700 0.030 0.000 1.159 467 T CA -0.748 61.375 62.100 0.039 0.000 1.008 467 T CB 1.621 70.496 68.868 0.013 0.000 1.289 467 T HN 0.361 nan 8.240 nan 0.000 0.514 468 S N 0.815 116.520 115.700 0.009 0.000 2.433 468 S HA 0.689 5.161 4.470 0.003 0.000 0.310 468 S C 0.135 174.750 174.600 0.025 0.000 1.097 468 S CA -0.590 57.615 58.200 0.009 0.000 1.103 468 S CB 0.679 63.867 63.200 -0.020 0.000 0.992 468 S HN 1.017 nan 8.310 nan 0.000 0.469 469 V N 0.555 120.501 119.914 0.055 0.000 3.158 469 V HA 0.669 4.791 4.120 0.003 0.000 0.315 469 V C -0.568 175.568 176.094 0.070 0.000 1.148 469 V CA -1.236 61.109 62.300 0.075 0.000 1.042 469 V CB 1.124 33.026 31.823 0.131 0.000 1.101 469 V HN 0.513 nan 8.190 nan 0.000 0.448 470 D N 0.998 121.435 120.400 0.061 0.000 2.443 470 D HA 0.251 4.893 4.640 0.003 0.000 0.239 470 D C 0.495 176.820 176.300 0.042 0.000 1.136 470 D CA 0.069 54.092 54.000 0.039 0.000 0.879 470 D CB 0.664 41.479 40.800 0.025 0.000 1.195 470 D HN 0.910 nan 8.370 nan 0.000 0.443 471 c N 1.079 119.693 118.600 0.023 0.000 2.779 471 c HA 0.121 4.693 4.570 0.003 0.000 0.334 471 c C 1.454 175.532 174.090 -0.020 0.000 1.406 471 c CA -0.279 56.054 56.329 0.007 0.000 2.281 471 c CB 0.110 42.621 42.510 0.002 0.000 2.437 471 c HN 0.520 nan 8.230 nan 0.000 0.748 472 T N -0.036 114.495 114.554 -0.040 0.000 2.849 472 T HA 0.389 4.741 4.350 0.003 0.000 0.284 472 T C 1.022 175.701 174.700 -0.035 0.000 1.004 472 T CA 0.266 62.332 62.100 -0.056 0.000 1.021 472 T CB 0.960 69.784 68.868 -0.074 0.000 1.013 472 T HN 0.776 nan 8.240 nan 0.000 0.527 473 A N 2.009 124.808 122.820 -0.035 0.000 1.902 473 A HA -0.069 4.253 4.320 0.003 0.000 0.217 473 A C 1.978 179.549 177.584 -0.021 0.000 1.181 473 A CA 1.847 53.869 52.037 -0.024 0.000 0.623 473 A CB -0.670 18.316 19.000 -0.023 0.000 0.818 473 A HN 0.836 nan 8.150 nan 0.000 0.443 474 D N -0.311 120.074 120.400 -0.025 0.000 2.117 474 D HA -0.107 4.535 4.640 0.003 0.000 0.197 474 D C 1.962 178.252 176.300 -0.017 0.000 0.987 474 D CA 1.455 55.443 54.000 -0.021 0.000 0.829 474 D CB -0.309 40.477 40.800 -0.023 0.000 0.961 474 D HN 0.644 nan 8.370 nan 0.000 0.460 475 E N 0.165 120.353 120.200 -0.019 0.000 2.153 475 E HA -0.103 4.249 4.350 0.003 0.000 0.194 475 E C 0.881 177.475 176.600 -0.010 0.000 0.988 475 E CA 0.533 56.925 56.400 -0.014 0.000 0.811 475 E CB 0.094 29.786 29.700 -0.013 0.000 0.746 475 E HN 0.431 nan 8.360 nan 0.000 0.466 479 c N 0.000 118.597 118.600 -0.005 0.000 2.653 479 c HA 0.000 4.572 4.570 0.003 0.000 0.325 479 c CA 0.000 56.326 56.329 -0.005 0.000 1.963 479 c CB 0.000 42.507 42.510 -0.005 0.000 2.134 479 c HN 0.000 nan 8.230 nan 0.000 0.568