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 3k38_1_E DATA FIRST_RESID 78 DATA SEQUENCE PEWTYPRLSc PGSTFQKALL ISPHRFGETK GNSAPLIIRE PFIAcGPKEc DATA SEQUENCE KHFALTHYAA QPGGYYNGTR GDRNKLRHLI SVKLGKIPTV ENSIFHMAAW DATA SEQUENCE SGSAcHDGKE WTYIGVDGPE NNALLKIKYG EAYTDTYHSY ANNILRTQES DATA SEQUENCE AcNcIGGNcY LMITDGSASG ISECRFLKIR EGRIIKEIFP TGRVKHTEEc DATA SEQUENCE TcGFASNKTI EcAcRDNSYT AKRPFVKLNV ETDTAEIRLM cTETYLDTPR DATA SEQUENCE PDDGSITGPc ESNGDKGSGG IKGGFVHQRM ASKIGRWYSR TMSKTKRMGM DATA SEQUENCE GLYVKYDGDP WTDSDALALS GVMVSMEEPG WYSFGFEIKD KKcDVPcIGI DATA SEQUENCE EMVHDGGKET WHSAATAIYc LMGSGQLLWD TVTGVDMAL 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 78 P HA 0.000 nan 4.420 nan 0.000 0.216 78 P C 0.000 177.183 177.300 -0.195 0.000 1.155 78 P CA 0.000 63.037 63.100 -0.105 0.000 0.800 78 P CB 0.000 31.652 31.700 -0.079 0.000 0.726 79 E N 0.191 120.287 120.200 -0.173 0.000 2.320 79 E HA 0.564 4.914 4.350 0.000 0.000 0.264 79 E C -0.994 175.504 176.600 -0.170 0.000 0.923 79 E CA -0.522 55.727 56.400 -0.252 0.000 0.796 79 E CB 0.836 30.481 29.700 -0.093 0.000 1.262 79 E HN 0.411 nan 8.360 nan 0.000 0.428 80 W N 1.634 122.923 121.300 -0.019 0.000 2.314 80 W HA 0.098 4.758 4.660 0.000 0.000 0.339 80 W C 0.580 177.006 176.519 -0.155 0.000 1.293 80 W CA -0.347 56.922 57.345 -0.127 0.000 1.288 80 W CB 0.225 29.547 29.460 -0.230 0.000 1.186 80 W HN 0.307 nan 8.180 nan 0.000 0.566 81 T N 0.404 114.987 114.554 0.048 0.000 2.922 81 T HA 0.578 4.928 4.350 0.000 0.000 0.285 81 T C -1.024 173.497 174.700 -0.299 0.000 1.005 81 T CA -0.675 61.416 62.100 -0.015 0.000 1.061 81 T CB 1.083 69.966 68.868 0.025 0.000 1.007 81 T HN 0.331 nan 8.240 nan 0.000 0.502 82 Y N 0.156 120.414 120.300 -0.069 0.000 2.576 82 Y HA 0.525 5.076 4.550 0.000 0.000 0.346 82 Y C -2.336 173.421 175.900 -0.240 0.000 1.018 82 Y CA -2.747 55.231 58.100 -0.203 0.000 1.050 82 Y CB 1.852 40.225 38.460 -0.146 0.000 1.280 82 Y HN 0.509 nan 8.280 nan 0.000 0.474 83 P HA 0.263 nan 4.420 nan 0.000 0.271 83 P C -1.032 176.233 177.300 -0.059 0.000 1.216 83 P CA -0.155 62.836 63.100 -0.181 0.000 0.776 83 P CB 1.248 32.755 31.700 -0.322 0.000 0.881 84 R N 1.067 121.558 120.500 -0.016 0.000 2.923 84 R HA 0.562 4.902 4.340 0.000 0.000 0.252 84 R C -0.284 176.021 176.300 0.008 0.000 1.130 84 R CA -1.249 54.848 56.100 -0.005 0.000 1.043 84 R CB 0.038 30.341 30.300 0.004 0.000 1.205 84 R HN 0.232 nan 8.270 nan 0.000 0.495 85 L N 1.056 122.284 121.223 0.009 0.000 2.525 85 L HA 0.036 4.376 4.340 0.000 0.000 0.278 85 L C 0.076 176.964 176.870 0.029 0.000 1.218 85 L CA 0.910 55.764 54.840 0.024 0.000 0.878 85 L CB 0.433 42.503 42.059 0.019 0.000 1.127 85 L HN 0.585 nan 8.230 nan 0.000 0.492 86 S N 1.099 116.827 115.700 0.046 0.000 2.584 86 S HA 0.107 4.577 4.470 0.000 0.000 0.270 86 S C 0.050 174.664 174.600 0.022 0.000 1.346 86 S CA -0.917 57.306 58.200 0.038 0.000 1.018 86 S CB 0.329 63.570 63.200 0.069 0.000 0.899 86 S HN 0.679 nan 8.310 nan 0.000 0.542 87 c N 3.363 121.960 118.600 -0.005 0.000 2.689 87 c HA 0.290 4.861 4.570 0.000 0.000 0.409 87 c C -1.721 172.368 174.090 -0.002 0.000 1.293 87 c CA -1.098 55.222 56.329 -0.014 0.000 2.136 87 c CB -0.895 41.590 42.510 -0.042 0.000 2.719 87 c HN 0.618 nan 8.230 nan 0.000 0.644 88 P HA 0.456 nan 4.420 nan 0.000 0.269 88 P C 0.012 177.318 177.300 0.010 0.000 1.215 88 P CA 0.883 63.995 63.100 0.019 0.000 0.780 88 P CB 0.296 32.003 31.700 0.011 0.000 0.898 89 G N -0.385 108.441 108.800 0.043 0.000 2.352 89 G HA2 0.350 4.311 3.960 0.000 0.000 0.305 89 G HA3 0.350 4.311 3.960 0.000 0.000 0.305 89 G C -0.299 174.685 174.900 0.141 0.000 1.537 89 G CA 0.008 45.136 45.100 0.045 0.000 0.959 89 G HN 0.547 nan 8.290 nan 0.000 0.668 90 S N -1.799 114.007 115.700 0.176 0.000 2.820 90 S HA 0.587 5.058 4.470 0.000 0.000 0.265 90 S C 0.334 175.184 174.600 0.417 0.000 1.043 90 S CA 0.902 59.294 58.200 0.320 0.000 1.245 90 S CB 1.065 64.388 63.200 0.206 0.000 1.187 90 S HN 1.567 nan 8.310 nan 0.000 0.673 91 T N 1.109 115.821 114.554 0.264 0.000 2.916 91 T HA 0.672 5.022 4.350 0.000 0.000 0.305 91 T C -1.767 172.995 174.700 0.103 0.000 1.119 91 T CA -0.434 61.831 62.100 0.274 0.000 1.008 91 T CB 0.771 69.772 68.868 0.220 0.000 1.129 91 T HN 0.099 nan 8.240 nan 0.000 0.480 92 F N 2.976 122.798 119.950 -0.214 0.000 2.382 92 F HA 0.598 5.125 4.527 0.000 0.000 0.331 92 F C 0.939 176.763 175.800 0.040 0.000 1.121 92 F CA -0.282 57.612 58.000 -0.177 0.000 1.183 92 F CB 1.123 39.994 39.000 -0.215 0.000 1.207 92 F HN 0.352 nan 8.300 nan 0.000 0.555 93 Q N 0.932 120.837 119.800 0.174 0.000 2.456 93 Q HA 0.230 4.570 4.340 0.000 0.000 0.283 93 Q C -0.922 175.045 176.000 -0.056 0.000 1.084 93 Q CA -1.191 54.696 55.803 0.140 0.000 0.801 93 Q CB 2.513 31.264 28.738 0.022 0.000 1.434 93 Q HN 0.532 nan 8.270 nan 0.000 0.419 94 K N 0.518 120.763 120.400 -0.260 0.000 2.412 94 K HA 0.272 4.592 4.320 0.000 0.000 0.284 94 K C 0.054 176.431 176.600 -0.370 0.000 1.046 94 K CA 0.476 56.288 56.287 -0.791 0.000 0.999 94 K CB 0.462 32.720 32.500 -0.404 0.000 0.941 94 K HN 0.696 nan 8.250 nan 0.000 0.474 95 A N 4.848 127.444 122.820 -0.373 0.000 2.010 95 A HA 0.230 4.550 4.320 0.000 0.000 0.210 95 A C -0.300 177.224 177.584 -0.100 0.000 1.479 95 A CA 0.142 52.079 52.037 -0.167 0.000 0.748 95 A CB 0.192 19.122 19.000 -0.115 0.000 1.125 95 A HN 0.587 nan 8.150 nan 0.000 0.522 96 L N -0.875 120.297 121.223 -0.085 0.000 2.513 96 L HA 0.683 5.023 4.340 0.000 0.000 0.261 96 L C -1.808 175.056 176.870 -0.009 0.000 0.945 96 L CA -0.530 54.294 54.840 -0.027 0.000 0.848 96 L CB 2.110 44.168 42.059 -0.002 0.000 1.334 96 L HN 0.309 nan 8.230 nan 0.000 0.407 97 L N 5.516 126.746 121.223 0.011 0.000 2.313 97 L HA 0.674 5.014 4.340 0.000 0.000 0.283 97 L C -1.292 175.605 176.870 0.044 0.000 1.013 97 L CA -0.201 54.660 54.840 0.036 0.000 0.816 97 L CB 1.371 43.453 42.059 0.038 0.000 1.236 97 L HN 0.453 nan 8.230 nan 0.000 0.419 98 I N 4.399 125.001 120.570 0.053 0.000 2.330 98 I HA 0.279 4.449 4.170 0.000 0.000 0.286 98 I C 0.074 176.265 176.117 0.123 0.000 1.025 98 I CA -0.051 61.300 61.300 0.084 0.000 1.197 98 I CB 0.858 38.903 38.000 0.074 0.000 1.358 98 I HN 0.677 nan 8.210 nan 0.000 0.467 99 S N 8.607 124.366 115.700 0.098 0.000 2.269 99 S HA 0.437 4.907 4.470 0.000 0.000 0.194 99 S C -1.663 172.935 174.600 -0.004 0.000 1.547 99 S CA -1.241 57.012 58.200 0.088 0.000 1.186 99 S CB 0.680 63.910 63.200 0.049 0.000 1.069 99 S HN 0.281 nan 8.310 nan 0.000 0.473 100 P HA -0.082 nan 4.420 nan 0.000 0.220 100 P C 0.831 177.946 177.300 -0.309 0.000 1.148 100 P CA 1.040 64.066 63.100 -0.123 0.000 0.803 100 P CB -0.002 31.528 31.700 -0.284 0.000 0.782 101 H N -1.406 117.578 119.070 -0.144 0.000 2.548 101 H HA 0.198 4.754 4.556 0.000 0.000 0.265 101 H C 1.682 176.800 175.328 -0.351 0.000 0.969 101 H CA 0.321 56.185 56.048 -0.306 0.000 1.155 101 H CB 0.099 29.594 29.762 -0.446 0.000 1.394 101 H HN 0.029 nan 8.280 nan 0.000 0.570 102 R N 0.528 120.789 120.500 -0.397 0.000 2.303 102 R HA -0.086 4.254 4.340 0.000 0.000 0.225 102 R C 0.350 176.178 176.300 -0.786 0.000 1.114 102 R CA 0.661 56.375 56.100 -0.643 0.000 1.007 102 R CB -0.294 29.461 30.300 -0.909 0.000 0.861 102 R HN 0.295 nan 8.270 nan 0.000 0.471 103 F N -2.303 117.596 119.950 -0.085 0.000 2.729 103 F HA 0.329 4.856 4.527 0.000 0.000 0.315 103 F C 1.750 177.485 175.800 -0.109 0.000 1.102 103 F CA -0.401 57.546 58.000 -0.087 0.000 1.204 103 F CB 0.199 39.145 39.000 -0.090 0.000 1.052 103 F HN -0.120 nan 8.300 nan 0.000 0.551 104 G N -0.120 108.645 108.800 -0.059 0.000 3.141 104 G HA2 0.072 4.032 3.960 0.000 0.000 0.218 104 G HA3 0.072 4.032 3.960 0.000 0.000 0.218 104 G C 0.220 175.066 174.900 -0.090 0.000 1.170 104 G CA -0.200 44.832 45.100 -0.113 0.000 0.769 104 G HN 0.197 nan 8.290 nan 0.000 0.546 105 E N -0.111 120.070 120.200 -0.032 0.000 2.436 105 E HA 0.215 4.565 4.350 0.000 0.000 0.262 105 E C 1.313 177.921 176.600 0.013 0.000 1.063 105 E CA 0.213 56.613 56.400 0.000 0.000 0.944 105 E CB 0.514 30.223 29.700 0.016 0.000 0.950 105 E HN -0.020 nan 8.360 nan 0.000 0.444 106 T N 1.980 116.552 114.554 0.029 0.000 2.833 106 T HA -0.116 4.234 4.350 0.000 0.000 0.269 106 T C 1.154 175.868 174.700 0.023 0.000 1.054 106 T CA 0.862 62.981 62.100 0.031 0.000 1.135 106 T CB 0.035 68.929 68.868 0.042 0.000 0.869 106 T HN 0.258 nan 8.240 nan 0.000 0.466 107 K N 1.060 121.474 120.400 0.024 0.000 2.432 107 K HA 0.151 4.471 4.320 0.000 0.000 0.196 107 K C 1.333 177.946 176.600 0.022 0.000 1.038 107 K CA 0.078 56.378 56.287 0.022 0.000 0.986 107 K CB -0.239 32.275 32.500 0.023 0.000 0.782 107 K HN 0.409 nan 8.250 nan 0.000 0.485 108 G N 0.672 109.488 108.800 0.026 0.000 2.568 108 G HA2 0.154 4.114 3.960 0.000 0.000 0.293 108 G HA3 0.154 4.114 3.960 0.000 0.000 0.293 108 G C 0.093 175.003 174.900 0.018 0.000 1.347 108 G CA -0.471 44.648 45.100 0.033 0.000 1.039 108 G HN 0.086 nan 8.290 nan 0.000 0.523 109 N N -0.368 118.340 118.700 0.013 0.000 2.451 109 N HA 0.220 4.960 4.740 0.000 0.000 0.271 109 N C -0.526 174.974 175.510 -0.016 0.000 1.410 109 N CA -0.135 52.912 53.050 -0.005 0.000 0.884 109 N CB 1.237 39.716 38.487 -0.014 0.000 1.332 109 N HN 0.232 nan 8.380 nan 0.000 0.498 110 S N 0.109 115.807 115.700 -0.003 0.000 2.664 110 S HA 0.754 5.224 4.470 0.000 0.000 0.304 110 S C -0.004 174.586 174.600 -0.015 0.000 1.099 110 S CA -0.669 57.521 58.200 -0.017 0.000 1.003 110 S CB 2.374 65.581 63.200 0.011 0.000 1.092 110 S HN 0.234 nan 8.310 nan 0.000 0.525 111 A N 2.765 125.567 122.820 -0.030 0.000 3.258 111 A HA 0.512 4.832 4.320 0.000 0.000 0.318 111 A C -2.852 174.703 177.584 -0.049 0.000 0.990 111 A CA -1.483 50.540 52.037 -0.024 0.000 0.885 111 A CB -0.030 18.967 19.000 -0.006 0.000 1.090 111 A HN 0.472 nan 8.150 nan 0.000 0.479 112 P HA 0.163 nan 4.420 nan 0.000 0.271 112 P C -0.148 177.072 177.300 -0.134 0.000 1.216 112 P CA 0.255 63.243 63.100 -0.187 0.000 0.771 112 P CB 0.879 32.338 31.700 -0.402 0.000 0.864 113 L N 3.926 125.088 121.223 -0.102 0.000 2.416 113 L HA 0.200 4.540 4.340 0.000 0.000 0.272 113 L C 1.137 178.075 176.870 0.113 0.000 1.161 113 L CA -0.527 54.313 54.840 -0.000 0.000 0.845 113 L CB 0.024 42.042 42.059 -0.067 0.000 1.119 113 L HN 0.285 nan 8.230 nan 0.000 0.464 114 I N 4.952 125.654 120.570 0.219 0.000 2.494 114 I HA 0.047 4.217 4.170 0.000 0.000 0.289 114 I C 0.204 176.470 176.117 0.247 0.000 1.106 114 I CA 0.264 61.748 61.300 0.307 0.000 1.369 114 I CB 0.145 38.348 38.000 0.339 0.000 1.410 114 I HN 0.445 nan 8.210 nan 0.000 0.523 115 I N 5.093 125.798 120.570 0.226 0.000 3.206 115 I HA 0.768 4.938 4.170 0.000 0.000 0.313 115 I C -0.340 175.843 176.117 0.109 0.000 1.103 115 I CA -0.781 60.589 61.300 0.117 0.000 0.985 115 I CB 1.901 39.911 38.000 0.017 0.000 1.240 115 I HN 0.409 nan 8.210 nan 0.000 0.464 116 R N 0.172 120.708 120.500 0.060 0.000 2.747 116 R HA 0.360 4.700 4.340 0.000 0.000 0.272 116 R C -1.211 175.130 176.300 0.069 0.000 1.032 116 R CA -0.931 55.193 56.100 0.040 0.000 0.896 116 R CB 1.632 31.964 30.300 0.053 0.000 1.253 116 R HN 0.803 nan 8.270 nan 0.000 0.461 117 E N 0.091 120.344 120.200 0.088 0.000 2.252 117 E HA -0.156 4.194 4.350 0.000 0.000 0.218 117 E C -2.490 174.252 176.600 0.237 0.000 1.253 117 E CA 0.469 57.007 56.400 0.229 0.000 0.705 117 E CB -1.138 28.734 29.700 0.286 0.000 1.172 117 E HN 0.254 nan 8.360 nan 0.000 0.369 118 P HA 0.314 nan 4.420 nan 0.000 0.274 118 P C -0.283 176.950 177.300 -0.112 0.000 1.237 118 P CA -0.101 63.036 63.100 0.063 0.000 0.793 118 P CB 0.486 32.311 31.700 0.208 0.000 0.977 119 F N -0.886 118.827 119.950 -0.394 0.000 2.741 119 F HA 0.725 5.252 4.527 0.000 0.000 0.313 119 F C -1.640 173.980 175.800 -0.299 0.000 1.153 119 F CA -1.360 56.015 58.000 -1.041 0.000 0.931 119 F CB 0.830 39.418 39.000 -0.686 0.000 1.335 119 F HN 0.045 nan 8.300 nan 0.000 0.460 120 I N 1.697 122.198 120.570 -0.115 0.000 2.608 120 I HA 0.810 4.980 4.170 0.000 0.000 0.295 120 I C -0.719 175.543 176.117 0.240 0.000 1.049 120 I CA -1.034 60.218 61.300 -0.079 0.000 1.063 120 I CB 2.079 39.671 38.000 -0.680 0.000 1.248 120 I HN 1.004 nan 8.210 nan 0.000 0.424 121 A N 4.415 127.491 122.820 0.426 0.000 2.475 121 A HA 0.850 5.170 4.320 0.000 0.000 0.301 121 A C -1.390 176.552 177.584 0.598 0.000 1.059 121 A CA -0.432 51.949 52.037 0.574 0.000 0.710 121 A CB 1.562 21.012 19.000 0.750 0.000 1.288 121 A HN 0.745 nan 8.150 nan 0.000 0.408 122 c N 0.546 119.433 118.600 0.478 0.000 2.634 122 c HA 0.908 5.479 4.570 0.000 0.000 0.313 122 c C 1.032 175.187 174.090 0.109 0.000 1.198 122 c CA -0.064 56.480 56.329 0.357 0.000 1.605 122 c CB 1.393 44.078 42.510 0.292 0.000 2.196 122 c HN 1.209 nan 8.230 nan 0.000 0.486 123 G N 1.508 110.257 108.800 -0.085 0.000 2.887 123 G HA2 0.606 4.566 3.960 0.000 0.000 0.277 123 G HA3 0.606 4.566 3.960 0.000 0.000 0.277 123 G C -1.707 173.037 174.900 -0.260 0.000 1.346 123 G CA -0.621 44.163 45.100 -0.526 0.000 1.058 123 G HN 0.447 nan 8.290 nan 0.000 0.535 124 P HA -0.047 nan 4.420 nan 0.000 0.222 124 P C 0.786 178.042 177.300 -0.073 0.000 1.147 124 P CA 1.414 64.439 63.100 -0.125 0.000 0.790 124 P CB 0.213 31.850 31.700 -0.105 0.000 0.780 125 K N -2.013 118.339 120.400 -0.080 0.000 2.491 125 K HA 0.308 4.628 4.320 0.000 0.000 0.211 125 K C 0.590 177.206 176.600 0.026 0.000 1.210 125 K CA -0.331 55.946 56.287 -0.016 0.000 1.003 125 K CB 0.999 33.494 32.500 -0.008 0.000 1.009 125 K HN -0.066 nan 8.250 nan 0.000 0.577 126 E N 0.476 120.709 120.200 0.055 0.000 2.352 126 E HA 0.317 4.667 4.350 0.000 0.000 0.280 126 E C -1.579 175.140 176.600 0.198 0.000 0.930 126 E CA -0.967 55.504 56.400 0.118 0.000 0.765 126 E CB 2.196 31.991 29.700 0.157 0.000 1.219 126 E HN 0.229 nan 8.360 nan 0.000 0.434 127 c N 3.230 121.921 118.600 0.153 0.000 2.329 127 c HA 0.501 5.071 4.570 0.000 0.000 0.329 127 c C -0.299 173.816 174.090 0.041 0.000 1.275 127 c CA -0.668 55.761 56.329 0.167 0.000 1.726 127 c CB 0.350 42.932 42.510 0.120 0.000 2.291 127 c HN 0.499 nan 8.230 nan 0.000 0.514 128 K N 1.761 122.156 120.400 -0.009 0.000 2.206 128 K HA 0.283 4.603 4.320 0.000 0.000 0.264 128 K C -0.349 176.005 176.600 -0.411 0.000 0.967 128 K CA -0.304 55.751 56.287 -0.386 0.000 0.844 128 K CB 1.105 33.055 32.500 -0.916 0.000 1.099 128 K HN 0.808 nan 8.250 nan 0.000 0.441 129 H N 3.823 122.574 119.070 -0.532 0.000 2.723 129 H HA 0.152 4.709 4.556 0.000 0.000 0.294 129 H C -0.959 173.951 175.328 -0.696 0.000 1.079 129 H CA -0.560 55.203 56.048 -0.475 0.000 1.411 129 H CB 0.266 29.852 29.762 -0.295 0.000 1.439 129 H HN 0.339 nan 8.280 nan 0.000 0.474 130 F N 2.930 122.534 119.950 -0.578 0.000 2.432 130 F HA 0.616 5.143 4.527 0.000 0.000 0.329 130 F C 0.258 175.613 175.800 -0.742 0.000 1.076 130 F CA -0.271 57.242 58.000 -0.812 0.000 1.018 130 F CB 1.867 40.026 39.000 -1.401 0.000 1.201 130 F HN 0.608 nan 8.300 nan 0.000 0.489 131 A N 1.717 124.357 122.820 -0.301 0.000 2.599 131 A HA 0.767 5.087 4.320 0.000 0.000 0.290 131 A C -1.959 175.580 177.584 -0.075 0.000 1.101 131 A CA -0.787 51.141 52.037 -0.183 0.000 0.674 131 A CB 1.220 20.071 19.000 -0.247 0.000 1.277 131 A HN 0.672 nan 8.150 nan 0.000 0.419 132 L N 1.217 122.435 121.223 -0.008 0.000 2.282 132 L HA 0.608 4.949 4.340 0.000 0.000 0.288 132 L C 0.318 177.157 176.870 -0.052 0.000 1.033 132 L CA -0.382 54.458 54.840 0.001 0.000 0.807 132 L CB 1.714 43.810 42.059 0.062 0.000 1.209 132 L HN 0.777 nan 8.230 nan 0.000 0.423 133 T N 0.190 114.707 114.554 -0.062 0.000 2.918 133 T HA 0.289 4.639 4.350 0.000 0.000 0.286 133 T C 0.677 175.387 174.700 0.017 0.000 1.026 133 T CA -0.442 61.636 62.100 -0.037 0.000 1.031 133 T CB 0.805 69.608 68.868 -0.108 0.000 1.046 133 T HN 0.523 nan 8.240 nan 0.000 0.479 134 H N 3.109 122.298 119.070 0.198 0.000 2.547 134 H HA 0.066 4.622 4.556 0.000 0.000 0.274 134 H C -0.184 175.340 175.328 0.327 0.000 1.024 134 H CA 0.216 56.417 56.048 0.255 0.000 1.155 134 H CB -0.229 29.674 29.762 0.235 0.000 1.344 134 H HN 0.777 nan 8.280 nan 0.000 0.598 135 Y N -0.328 120.129 120.300 0.261 0.000 3.389 135 Y HA -0.216 4.334 4.550 0.000 0.000 0.213 135 Y C -0.114 175.878 175.900 0.153 0.000 1.272 135 Y CA 0.295 58.525 58.100 0.217 0.000 1.444 135 Y CB -1.409 37.134 38.460 0.137 0.000 1.445 135 Y HN 0.392 nan 8.280 nan 0.000 0.583 136 A N -0.223 122.794 122.820 0.329 0.000 2.594 136 A HA 0.995 5.315 4.320 0.000 0.000 0.295 136 A C -0.960 176.785 177.584 0.267 0.000 1.071 136 A CA -0.207 52.021 52.037 0.318 0.000 0.685 136 A CB 1.191 20.420 19.000 0.381 0.000 1.285 136 A HN 1.216 nan 8.150 nan 0.000 0.405 137 A N 0.334 123.303 122.820 0.247 0.000 2.386 137 A HA 0.815 5.135 4.320 0.000 0.000 0.308 137 A C -0.635 177.065 177.584 0.193 0.000 1.128 137 A CA -0.557 51.582 52.037 0.170 0.000 0.789 137 A CB 1.504 20.567 19.000 0.106 0.000 1.325 137 A HN 0.846 nan 8.150 nan 0.000 0.437 138 Q N 1.357 121.200 119.800 0.073 0.000 2.322 138 Q HA 0.448 4.788 4.340 0.000 0.000 0.265 138 Q C -2.629 173.343 176.000 -0.045 0.000 0.985 138 Q CA -2.176 53.609 55.803 -0.030 0.000 0.849 138 Q CB 2.059 30.530 28.738 -0.445 0.000 1.274 138 Q HN 0.532 nan 8.270 nan 0.000 0.449 139 P HA 0.348 nan 4.420 nan 0.000 0.274 139 P C -0.567 176.771 177.300 0.063 0.000 1.231 139 P CA 0.105 63.259 63.100 0.089 0.000 0.790 139 P CB 1.415 33.146 31.700 0.050 0.000 0.951 140 G N -0.365 108.410 108.800 -0.042 0.000 2.548 140 G HA2 0.491 4.451 3.960 0.000 0.000 0.301 140 G HA3 0.491 4.451 3.960 0.000 0.000 0.301 140 G C -0.162 174.383 174.900 -0.591 0.000 1.349 140 G CA -0.211 44.774 45.100 -0.191 0.000 0.792 140 G HN 0.455 nan 8.290 nan 0.000 0.481 141 G N -1.553 106.936 108.800 -0.517 0.000 3.324 141 G HA2 0.352 4.312 3.960 0.000 0.000 0.251 141 G HA3 0.352 4.312 3.960 0.000 0.000 0.251 141 G C -0.178 174.289 174.900 -0.723 0.000 1.072 141 G CA 0.134 44.828 45.100 -0.677 0.000 0.787 141 G HN 0.343 nan 8.290 nan 0.000 0.537 142 Y N 0.310 120.501 120.300 -0.182 0.000 2.736 142 Y HA 0.348 4.898 4.550 0.000 0.000 0.293 142 Y C 0.997 176.981 175.900 0.140 0.000 1.062 142 Y CA -1.404 56.694 58.100 -0.002 0.000 1.247 142 Y CB 0.083 38.582 38.460 0.064 0.000 1.200 142 Y HN 0.116 nan 8.280 nan 0.000 0.552 143 Y N -0.705 119.687 120.300 0.153 0.000 2.439 143 Y HA -0.120 4.430 4.550 0.000 0.000 0.292 143 Y C 1.179 177.131 175.900 0.086 0.000 1.130 143 Y CA -0.205 57.987 58.100 0.154 0.000 1.254 143 Y CB -0.529 38.036 38.460 0.175 0.000 1.000 143 Y HN 0.213 nan 8.280 nan 0.000 0.554 144 N N 0.475 119.303 118.700 0.213 0.000 2.452 144 N HA 0.277 5.017 4.740 0.000 0.000 0.266 144 N C 0.991 176.544 175.510 0.072 0.000 1.175 144 N CA 1.250 54.370 53.050 0.116 0.000 0.945 144 N CB 0.416 38.954 38.487 0.085 0.000 1.063 144 N HN 0.470 nan 8.380 nan 0.000 0.472 145 G N 1.922 110.725 108.800 0.005 0.000 2.176 145 G HA2 -0.291 3.669 3.960 0.000 0.000 0.232 145 G HA3 -0.291 3.669 3.960 0.000 0.000 0.232 145 G C 0.815 175.572 174.900 -0.238 0.000 0.986 145 G CA 0.565 45.632 45.100 -0.054 0.000 0.643 145 G HN 0.763 nan 8.290 nan 0.000 0.522 146 T N -1.997 112.398 114.554 -0.265 0.000 3.113 146 T HA 0.236 4.586 4.350 0.000 0.000 0.256 146 T C 1.935 176.472 174.700 -0.272 0.000 1.131 146 T CA 1.079 62.834 62.100 -0.576 0.000 1.074 146 T CB -0.004 68.777 68.868 -0.145 0.000 0.944 146 T HN 0.398 nan 8.240 nan 0.000 0.516 147 R N 0.900 121.256 120.500 -0.241 0.000 2.161 147 R HA 0.207 4.547 4.340 0.000 0.000 0.213 147 R C 1.608 177.817 176.300 -0.151 0.000 1.055 147 R CA 0.490 56.358 56.100 -0.387 0.000 0.996 147 R CB -0.343 29.713 30.300 -0.407 0.000 0.901 147 R HN 0.514 nan 8.270 nan 0.000 0.456 148 G N 0.076 108.845 108.800 -0.052 0.000 2.634 148 G HA2 -0.032 3.928 3.960 0.000 0.000 0.255 148 G HA3 -0.032 3.928 3.960 0.000 0.000 0.255 148 G C -0.135 174.881 174.900 0.193 0.000 1.205 148 G CA -0.374 44.751 45.100 0.042 0.000 0.884 148 G HN 0.028 nan 8.290 nan 0.000 0.549 149 D N -0.688 119.789 120.400 0.129 0.000 2.525 149 D HA 0.053 4.693 4.640 0.000 0.000 0.248 149 D C 0.887 177.244 176.300 0.096 0.000 1.000 149 D CA 0.488 54.578 54.000 0.149 0.000 0.923 149 D CB 0.428 41.290 40.800 0.104 0.000 1.101 149 D HN 0.274 nan 8.370 nan 0.000 0.493 150 R N 1.500 121.938 120.500 -0.104 0.000 2.229 150 R HA 0.430 4.770 4.340 0.000 0.000 0.328 150 R C -0.458 175.792 176.300 -0.084 0.000 1.009 150 R CA -0.376 55.507 56.100 -0.363 0.000 0.864 150 R CB 0.928 30.668 30.300 -0.932 0.000 1.085 150 R HN 0.154 nan 8.270 nan 0.000 0.453 151 N N -0.084 118.681 118.700 0.108 0.000 3.020 151 N HA 0.126 4.867 4.740 0.000 0.000 0.248 151 N C -0.554 175.107 175.510 0.251 0.000 1.480 151 N CA -1.074 52.071 53.050 0.160 0.000 0.874 151 N CB 0.968 39.566 38.487 0.184 0.000 1.433 151 N HN 0.152 nan 8.380 nan 0.000 0.530 152 K N -0.382 120.128 120.400 0.184 0.000 2.486 152 K HA 0.275 4.595 4.320 0.000 0.000 0.194 152 K C 0.643 177.345 176.600 0.171 0.000 1.033 152 K CA 0.548 56.933 56.287 0.164 0.000 1.004 152 K CB -0.218 32.343 32.500 0.103 0.000 0.798 152 K HN 0.433 nan 8.250 nan 0.000 0.495 153 L N -0.178 121.176 121.223 0.218 0.000 2.515 153 L HA 0.112 4.452 4.340 0.000 0.000 0.223 153 L C 0.809 177.985 176.870 0.510 0.000 1.079 153 L CA -0.281 54.733 54.840 0.290 0.000 0.857 153 L CB 0.239 42.425 42.059 0.211 0.000 1.050 153 L HN -0.037 nan 8.230 nan 0.000 0.476 154 R N 0.296 121.009 120.500 0.355 0.000 2.570 154 R HA 0.099 4.439 4.340 0.000 0.000 0.277 154 R C -1.101 175.329 176.300 0.217 0.000 1.039 154 R CA 0.634 56.899 56.100 0.276 0.000 1.065 154 R CB 0.028 30.455 30.300 0.213 0.000 0.964 154 R HN 0.053 nan 8.270 nan 0.000 0.428 155 H N 1.877 121.031 119.070 0.140 0.000 2.894 155 H HA 0.305 4.862 4.556 0.000 0.000 0.367 155 H C -1.301 174.028 175.328 0.000 0.000 1.144 155 H CA -0.832 55.288 56.048 0.120 0.000 1.180 155 H CB 1.361 31.266 29.762 0.237 0.000 1.758 155 H HN 0.412 nan 8.280 nan 0.000 0.541 156 L N 4.448 125.736 121.223 0.109 0.000 2.360 156 L HA 0.358 4.698 4.340 0.000 0.000 0.276 156 L C -0.806 176.073 176.870 0.015 0.000 1.121 156 L CA -0.096 54.792 54.840 0.079 0.000 0.845 156 L CB -0.503 41.628 42.059 0.120 0.000 1.143 156 L HN 0.584 nan 8.230 nan 0.000 0.452 157 I N 2.247 122.742 120.570 -0.125 0.000 2.957 157 I HA 0.960 5.130 4.170 0.000 0.000 0.310 157 I C -0.370 175.607 176.117 -0.233 0.000 1.063 157 I CA -0.419 60.674 61.300 -0.344 0.000 1.033 157 I CB 2.155 39.709 38.000 -0.744 0.000 1.230 157 I HN 0.642 nan 8.210 nan 0.000 0.447 158 S N 2.084 117.554 115.700 -0.384 0.000 2.550 158 S HA 0.916 5.386 4.470 0.000 0.000 0.270 158 S C -0.794 173.521 174.600 -0.476 0.000 1.145 158 S CA -0.283 57.571 58.200 -0.576 0.000 0.852 158 S CB 1.385 64.034 63.200 -0.919 0.000 1.119 158 S HN 1.747 nan 8.310 nan 0.000 0.465 159 V N -1.009 118.635 119.914 -0.450 0.000 3.102 159 V HA 0.693 4.813 4.120 0.000 0.000 0.312 159 V C -0.224 175.701 176.094 -0.283 0.000 1.135 159 V CA -1.329 60.788 62.300 -0.304 0.000 1.022 159 V CB 1.515 33.213 31.823 -0.210 0.000 1.056 159 V HN 1.233 nan 8.190 nan 0.000 0.436 160 K N 1.760 122.041 120.400 -0.197 0.000 2.484 160 K HA 0.192 4.512 4.320 0.000 0.000 0.280 160 K C -0.250 176.293 176.600 -0.096 0.000 1.013 160 K CA -0.481 55.722 56.287 -0.140 0.000 1.029 160 K CB 0.561 33.009 32.500 -0.086 0.000 0.902 160 K HN 0.754 nan 8.250 nan 0.000 0.481 161 L N 5.086 126.260 121.223 -0.082 0.000 2.667 161 L HA 0.009 4.349 4.340 0.000 0.000 0.278 161 L C 1.088 177.936 176.870 -0.036 0.000 1.217 161 L CA 2.304 57.108 54.840 -0.061 0.000 0.935 161 L CB 0.105 42.125 42.059 -0.064 0.000 1.193 161 L HN 1.015 nan 8.230 nan 0.000 0.493 162 G N 2.833 111.617 108.800 -0.028 0.000 2.316 162 G HA2 -0.174 3.786 3.960 0.000 0.000 0.203 162 G HA3 -0.174 3.786 3.960 0.000 0.000 0.203 162 G C 0.223 175.117 174.900 -0.009 0.000 0.999 162 G CA -0.286 44.806 45.100 -0.013 0.000 0.649 162 G HN 0.518 nan 8.290 nan 0.000 0.489 163 K N 1.212 121.599 120.400 -0.022 0.000 2.185 163 K HA 0.514 4.835 4.320 0.000 0.000 0.271 163 K C 0.557 177.149 176.600 -0.014 0.000 1.013 163 K CA -0.642 55.624 56.287 -0.034 0.000 0.943 163 K CB 1.162 33.623 32.500 -0.065 0.000 0.998 163 K HN 0.194 nan 8.250 nan 0.000 0.468 164 I N 4.786 125.340 120.570 -0.026 0.000 2.452 164 I HA 0.067 4.237 4.170 0.000 0.000 0.287 164 I C -1.827 174.253 176.117 -0.062 0.000 1.079 164 I CA -2.661 58.635 61.300 -0.008 0.000 1.387 164 I CB 0.392 38.392 38.000 -0.000 0.000 1.404 164 I HN 0.156 nan 8.210 nan 0.000 0.522 165 P HA 0.080 nan 4.420 nan 0.000 0.249 165 P C 0.037 177.250 177.300 -0.146 0.000 1.737 165 P CA -0.103 62.904 63.100 -0.155 0.000 1.128 165 P CB -0.516 31.051 31.700 -0.220 0.000 1.942 166 T N -2.142 112.340 114.554 -0.120 0.000 2.897 166 T HA 0.237 4.587 4.350 0.000 0.000 0.278 166 T C 1.498 176.155 174.700 -0.072 0.000 0.981 166 T CA -0.717 61.327 62.100 -0.094 0.000 0.973 166 T CB 0.393 69.211 68.868 -0.083 0.000 1.092 166 T HN -0.088 nan 8.240 nan 0.000 0.543 167 V N 1.219 121.116 119.914 -0.028 0.000 2.250 167 V HA -0.237 3.883 4.120 0.000 0.000 0.253 167 V C 2.789 178.895 176.094 0.020 0.000 1.065 167 V CA 2.440 64.755 62.300 0.026 0.000 1.039 167 V CB -0.949 30.890 31.823 0.028 0.000 0.647 167 V HN 0.945 nan 8.190 nan 0.000 0.446 168 E N -0.560 119.627 120.200 -0.021 0.000 2.112 168 E HA -0.132 4.218 4.350 0.000 0.000 0.190 168 E C 2.066 178.635 176.600 -0.052 0.000 0.979 168 E CA 0.866 57.247 56.400 -0.032 0.000 0.814 168 E CB -0.199 29.475 29.700 -0.042 0.000 0.762 168 E HN 0.524 nan 8.360 nan 0.000 0.460 169 N N 0.564 119.219 118.700 -0.075 0.000 2.309 169 N HA -0.030 4.710 4.740 0.000 0.000 0.182 169 N C 0.243 175.675 175.510 -0.130 0.000 1.018 169 N CA 0.474 53.465 53.050 -0.099 0.000 0.876 169 N CB 0.117 38.540 38.487 -0.106 0.000 0.972 169 N HN -0.095 nan 8.380 nan 0.000 0.434 170 S N 0.158 115.771 115.700 -0.144 0.000 2.610 170 S HA 0.372 4.843 4.470 0.000 0.000 0.273 170 S C 0.142 174.618 174.600 -0.207 0.000 1.274 170 S CA -0.575 57.478 58.200 -0.245 0.000 1.023 170 S CB 1.664 64.647 63.200 -0.362 0.000 0.962 170 S HN 0.138 nan 8.310 nan 0.000 0.523 171 I N 1.737 122.108 120.570 -0.332 0.000 2.441 171 I HA 0.465 4.636 4.170 0.000 0.000 0.295 171 I C -1.473 174.341 176.117 -0.505 0.000 0.994 171 I CA -0.976 60.134 61.300 -0.317 0.000 1.144 171 I CB 0.786 38.547 38.000 -0.398 0.000 1.314 171 I HN 0.491 nan 8.210 nan 0.000 0.445 172 F N 6.647 126.349 119.950 -0.413 0.000 2.404 172 F HA 0.311 4.838 4.527 0.000 0.000 0.358 172 F C 1.304 176.923 175.800 -0.301 0.000 1.120 172 F CA -0.286 57.525 58.000 -0.315 0.000 1.144 172 F CB 0.594 39.443 39.000 -0.252 0.000 1.133 172 F HN 0.549 nan 8.300 nan 0.000 0.495 173 H N 3.634 122.702 119.070 -0.004 0.000 2.355 173 H HA 0.174 4.730 4.556 0.000 0.000 0.303 173 H C 0.510 175.910 175.328 0.121 0.000 1.061 173 H CA 1.244 57.243 56.048 -0.082 0.000 1.368 173 H CB 0.469 30.043 29.762 -0.313 0.000 1.412 173 H HN 0.572 nan 8.280 nan 0.000 0.523 174 M N -1.306 118.493 119.600 0.332 0.000 2.660 174 M HA 0.550 5.030 4.480 0.000 0.000 0.281 174 M C -1.676 174.663 176.300 0.065 0.000 1.131 174 M CA -0.852 54.626 55.300 0.296 0.000 0.858 174 M CB 2.079 34.863 32.600 0.307 0.000 1.732 174 M HN -0.054 nan 8.290 nan 0.000 0.516 175 A N 2.056 124.732 122.820 -0.240 0.000 2.546 175 A HA 0.675 4.995 4.320 0.000 0.000 0.243 175 A C 0.112 177.507 177.584 -0.315 0.000 1.063 175 A CA 0.516 52.165 52.037 -0.646 0.000 0.757 175 A CB -0.547 18.197 19.000 -0.426 0.000 0.991 175 A HN 2.003 nan 8.150 nan 0.000 0.503 176 A N 2.866 125.518 122.820 -0.280 0.000 2.547 176 A HA 0.496 4.816 4.320 0.000 0.000 0.300 176 A C -0.156 177.357 177.584 -0.118 0.000 1.061 176 A CA -0.220 51.655 52.037 -0.271 0.000 0.808 176 A CB 0.108 19.018 19.000 -0.151 0.000 1.304 176 A HN 1.532 nan 8.150 nan 0.000 0.393 177 W N 1.603 122.908 121.300 0.009 0.000 3.239 177 W HA 0.529 5.189 4.660 -0.000 0.000 0.348 177 W C 0.056 176.603 176.519 0.047 0.000 1.183 177 W CA 0.293 57.652 57.345 0.023 0.000 1.819 177 W CB 0.125 29.604 29.460 0.031 0.000 1.091 177 W HN 0.825 nan 8.180 nan 0.000 0.629 178 S N 0.316 116.073 115.700 0.095 0.000 2.543 178 S HA 0.709 5.180 4.470 0.000 0.000 0.271 178 S C -0.588 174.011 174.600 -0.001 0.000 1.148 178 S CA -0.109 58.173 58.200 0.136 0.000 0.914 178 S CB 1.454 64.772 63.200 0.196 0.000 1.096 178 S HN 0.273 nan 8.310 nan 0.000 0.471 179 G N 1.123 109.950 108.800 0.045 0.000 2.694 179 G HA2 0.793 4.753 3.960 0.000 0.000 0.290 179 G HA3 0.793 4.753 3.960 0.000 0.000 0.290 179 G C -1.206 173.629 174.900 -0.108 0.000 1.386 179 G CA -0.439 44.679 45.100 0.030 0.000 0.872 179 G HN 0.984 nan 8.290 nan 0.000 0.475 180 S N -1.834 113.793 115.700 -0.121 0.000 2.615 180 S HA 0.879 5.349 4.470 0.000 0.000 0.268 180 S C -1.308 173.198 174.600 -0.157 0.000 1.146 180 S CA 0.375 58.355 58.200 -0.367 0.000 0.818 180 S CB 1.375 64.382 63.200 -0.321 0.000 1.111 180 S HN 2.356 nan 8.310 nan 0.000 0.465 181 A N 0.636 123.350 122.820 -0.176 0.000 2.605 181 A HA 0.807 5.127 4.320 0.000 0.000 0.294 181 A C -0.921 176.698 177.584 0.059 0.000 1.062 181 A CA -0.195 51.756 52.037 -0.143 0.000 0.682 181 A CB 0.433 19.041 19.000 -0.652 0.000 1.278 181 A HN 2.118 nan 8.150 nan 0.000 0.410 182 c N -0.459 118.215 118.600 0.123 0.000 3.285 182 c HA 0.833 5.403 4.570 0.000 0.000 0.325 182 c C -0.679 173.421 174.090 0.016 0.000 1.304 182 c CA -0.808 55.621 56.329 0.167 0.000 1.319 182 c CB 0.535 43.099 42.510 0.089 0.000 1.640 182 c HN 1.242 nan 8.230 nan 0.000 0.477 183 H N 0.483 119.358 119.070 -0.325 0.000 2.458 183 H HA 0.546 5.102 4.556 0.000 0.000 0.330 183 H C 0.399 175.568 175.328 -0.265 0.000 1.111 183 H CA 0.200 55.873 56.048 -0.626 0.000 1.245 183 H CB 1.413 30.467 29.762 -1.180 0.000 1.456 183 H HN 0.846 nan 8.280 nan 0.000 0.488 184 D N 2.043 122.282 120.400 -0.268 0.000 2.395 184 D HA 0.174 4.814 4.640 0.000 0.000 0.213 184 D C 1.480 177.877 176.300 0.162 0.000 1.110 184 D CA 0.496 54.499 54.000 0.005 0.000 0.835 184 D CB 0.630 41.474 40.800 0.073 0.000 0.965 184 D HN 0.816 nan 8.370 nan 0.000 0.505 185 G N 0.489 109.415 108.800 0.210 0.000 2.284 185 G HA2 -0.319 3.641 3.960 0.000 0.000 0.216 185 G HA3 -0.319 3.641 3.960 0.000 0.000 0.216 185 G C 1.162 176.120 174.900 0.097 0.000 1.009 185 G CA 0.268 45.482 45.100 0.190 0.000 0.625 185 G HN 0.398 nan 8.290 nan 0.000 0.501 186 K N -0.306 120.066 120.400 -0.046 0.000 2.367 186 K HA 0.446 4.766 4.320 0.000 0.000 0.198 186 K C 0.560 177.007 176.600 -0.255 0.000 1.132 186 K CA 0.832 57.047 56.287 -0.120 0.000 0.941 186 K CB 0.865 33.261 32.500 -0.174 0.000 1.052 186 K HN 0.285 nan 8.250 nan 0.000 0.507 187 E N -0.708 119.136 120.200 -0.593 0.000 2.412 187 E HA 0.213 4.563 4.350 0.000 0.000 0.279 187 E C -1.949 174.061 176.600 -0.982 0.000 0.984 187 E CA -0.704 55.256 56.400 -0.734 0.000 0.788 187 E CB 0.706 29.945 29.700 -0.768 0.000 1.277 187 E HN 0.006 nan 8.360 nan 0.000 0.455 188 W N 1.552 122.465 121.300 -0.645 0.000 2.287 188 W HA 0.402 5.062 4.660 -0.000 0.000 0.313 188 W C -0.066 176.025 176.519 -0.713 0.000 1.267 188 W CA -0.192 56.783 57.345 -0.616 0.000 1.201 188 W CB 1.621 30.721 29.460 -0.601 0.000 1.196 188 W HN 0.195 nan 8.180 nan 0.000 0.536 189 T N 4.219 118.621 114.554 -0.253 0.000 2.749 189 T HA 0.284 4.634 4.350 0.000 0.000 0.287 189 T C -0.992 173.511 174.700 -0.329 0.000 0.970 189 T CA -0.340 61.678 62.100 -0.137 0.000 0.980 189 T CB 0.098 68.979 68.868 0.022 0.000 0.924 189 T HN 0.031 nan 8.240 nan 0.000 0.456 190 Y N 2.439 122.759 120.300 0.034 0.000 2.360 190 Y HA 0.638 5.188 4.550 0.000 0.000 0.337 190 Y C 0.186 176.054 175.900 -0.054 0.000 1.039 190 Y CA -1.354 56.699 58.100 -0.078 0.000 1.109 190 Y CB 0.890 39.259 38.460 -0.151 0.000 1.201 190 Y HN 0.473 nan 8.280 nan 0.000 0.458 191 I N 2.126 122.733 120.570 0.060 0.000 2.436 191 I HA 0.686 4.856 4.170 0.000 0.000 0.289 191 I C 0.044 176.159 176.117 -0.003 0.000 1.010 191 I CA -0.390 60.917 61.300 0.011 0.000 1.098 191 I CB 2.123 40.094 38.000 -0.050 0.000 1.266 191 I HN 0.777 nan 8.210 nan 0.000 0.434 192 G N 5.258 114.046 108.800 -0.021 0.000 2.687 192 G HA2 0.629 4.589 3.960 0.000 0.000 0.301 192 G HA3 0.629 4.589 3.960 0.000 0.000 0.301 192 G C -1.440 173.340 174.900 -0.200 0.000 1.416 192 G CA -0.437 44.611 45.100 -0.086 0.000 1.005 192 G HN 0.300 nan 8.290 nan 0.000 0.509 193 V N 3.501 123.197 119.914 -0.363 0.000 2.370 193 V HA 0.553 4.673 4.120 0.000 0.000 0.283 193 V C -0.489 174.881 176.094 -1.207 0.000 1.023 193 V CA -0.632 61.295 62.300 -0.620 0.000 0.857 193 V CB 1.111 32.574 31.823 -0.600 0.000 0.985 193 V HN 0.950 nan 8.190 nan 0.000 0.443 194 D N 3.053 122.917 120.400 -0.893 0.000 2.758 194 D HA 0.802 5.442 4.640 0.000 0.000 0.279 194 D C 0.088 176.293 176.300 -0.159 0.000 1.111 194 D CA -0.008 53.466 54.000 -0.876 0.000 1.109 194 D CB 1.862 42.409 40.800 -0.421 0.000 1.428 194 D HN 1.117 nan 8.370 nan 0.000 0.586 195 G N -0.653 108.296 108.800 0.248 0.000 2.603 195 G HA2 0.081 4.042 3.960 0.000 0.000 0.686 195 G HA3 0.081 4.042 3.960 0.000 0.000 0.686 195 G C -2.881 172.252 174.900 0.388 0.000 1.286 195 G CA -0.516 44.744 45.100 0.267 0.000 0.871 195 G HN 0.662 nan 8.290 nan 0.000 0.568 196 P HA 0.201 nan 4.420 nan 0.000 0.269 196 P C 0.949 178.330 177.300 0.135 0.000 1.215 196 P CA 0.146 63.329 63.100 0.138 0.000 0.780 196 P CB 0.702 32.455 31.700 0.088 0.000 0.898 197 E N 1.538 121.758 120.200 0.032 0.000 2.108 197 E HA -0.266 4.084 4.350 0.000 0.000 0.203 197 E C 1.349 177.969 176.600 0.033 0.000 1.022 197 E CA 2.217 58.610 56.400 -0.012 0.000 0.823 197 E CB -0.338 29.331 29.700 -0.051 0.000 0.744 197 E HN 0.684 nan 8.360 nan 0.000 0.456 198 N N -0.725 117.996 118.700 0.036 0.000 2.398 198 N HA -0.050 4.691 4.740 0.000 0.000 0.188 198 N C 0.407 175.944 175.510 0.046 0.000 1.122 198 N CA 0.165 53.232 53.050 0.029 0.000 0.866 198 N CB 0.444 38.942 38.487 0.019 0.000 0.970 198 N HN -0.093 nan 8.380 nan 0.000 0.462 199 N N 0.208 118.954 118.700 0.077 0.000 2.776 199 N HA 0.172 4.912 4.740 0.000 0.000 0.215 199 N C -1.224 174.360 175.510 0.122 0.000 1.347 199 N CA -0.191 52.913 53.050 0.089 0.000 1.323 199 N CB 0.390 38.922 38.487 0.076 0.000 1.547 199 N HN 0.355 nan 8.380 nan 0.000 0.582 200 A N 0.353 123.269 122.820 0.161 0.000 2.409 200 A HA 0.543 4.863 4.320 0.000 0.000 0.246 200 A C -0.292 177.332 177.584 0.068 0.000 1.099 200 A CA 0.053 52.206 52.037 0.193 0.000 0.789 200 A CB 0.366 19.595 19.000 0.382 0.000 1.053 200 A HN 0.429 nan 8.150 nan 0.000 0.503 201 L N 0.342 121.546 121.223 -0.031 0.000 2.438 201 L HA 0.565 4.905 4.340 0.000 0.000 0.270 201 L C -0.874 175.909 176.870 -0.144 0.000 0.972 201 L CA -0.307 54.469 54.840 -0.106 0.000 0.831 201 L CB 1.740 43.723 42.059 -0.126 0.000 1.273 201 L HN 0.715 nan 8.230 nan 0.000 0.405 202 L N 5.118 126.292 121.223 -0.082 0.000 2.276 202 L HA 0.517 4.857 4.340 0.000 0.000 0.286 202 L C -0.829 176.012 176.870 -0.048 0.000 1.061 202 L CA -0.125 54.676 54.840 -0.065 0.000 0.807 202 L CB 0.375 42.445 42.059 0.019 0.000 1.177 202 L HN 0.636 nan 8.230 nan 0.000 0.429 203 K N 6.437 126.810 120.400 -0.045 0.000 2.270 203 K HA 0.585 4.905 4.320 0.000 0.000 0.255 203 K C -1.222 175.417 176.600 0.065 0.000 0.936 203 K CA -0.554 55.745 56.287 0.020 0.000 0.809 203 K CB 2.387 34.911 32.500 0.041 0.000 1.131 203 K HN 0.509 nan 8.250 nan 0.000 0.427 204 I N 2.161 122.788 120.570 0.095 0.000 2.404 204 I HA 0.339 4.509 4.170 0.000 0.000 0.293 204 I C -0.473 175.726 176.117 0.136 0.000 0.992 204 I CA -0.782 60.575 61.300 0.095 0.000 1.149 204 I CB 1.682 39.711 38.000 0.048 0.000 1.315 204 I HN 0.447 nan 8.210 nan 0.000 0.446 205 K N 5.461 125.942 120.400 0.135 0.000 2.426 205 K HA 0.368 4.688 4.320 0.000 0.000 0.254 205 K C -1.841 174.881 176.600 0.204 0.000 0.936 205 K CA -0.631 55.704 56.287 0.079 0.000 0.801 205 K CB 1.584 34.063 32.500 -0.034 0.000 1.139 205 K HN 0.472 nan 8.250 nan 0.000 0.424 206 Y N 4.549 124.859 120.300 0.017 0.000 2.417 206 Y HA 0.343 4.894 4.550 0.000 0.000 0.336 206 Y C 0.696 176.637 175.900 0.069 0.000 0.961 206 Y CA 0.733 58.844 58.100 0.018 0.000 1.215 206 Y CB 0.956 39.416 38.460 0.001 0.000 1.120 206 Y HN 1.006 nan 8.280 nan 0.000 0.499 207 G N 4.828 113.551 108.800 -0.128 0.000 2.620 207 G HA2 -0.347 3.613 3.960 0.000 0.000 0.315 207 G HA3 -0.347 3.613 3.960 0.000 0.000 0.315 207 G C 0.904 175.894 174.900 0.151 0.000 1.179 207 G CA 0.793 45.913 45.100 0.032 0.000 0.971 207 G HN 0.508 nan 8.290 nan 0.000 0.544 208 E N 1.506 121.738 120.200 0.053 0.000 2.415 208 E HA 0.462 4.812 4.350 0.000 0.000 0.197 208 E C 1.338 177.889 176.600 -0.082 0.000 1.007 208 E CA 0.784 57.186 56.400 0.004 0.000 0.890 208 E CB 0.411 30.130 29.700 0.031 0.000 0.891 208 E HN 0.931 nan 8.360 nan 0.000 0.496 209 A N 1.086 123.887 122.820 -0.030 0.000 2.301 209 A HA 0.410 4.730 4.320 0.000 0.000 0.298 209 A C -0.904 176.630 177.584 -0.084 0.000 1.185 209 A CA -0.456 51.576 52.037 -0.008 0.000 0.830 209 A CB -0.074 18.983 19.000 0.095 0.000 1.112 209 A HN -0.014 nan 8.150 nan 0.000 0.508 210 Y N 2.032 122.404 120.300 0.121 0.000 2.537 210 Y HA 0.208 4.758 4.550 0.000 0.000 0.339 210 Y C 1.755 177.708 175.900 0.089 0.000 1.066 210 Y CA 0.933 59.094 58.100 0.103 0.000 1.357 210 Y CB 0.672 39.176 38.460 0.073 0.000 1.175 210 Y HN 0.798 nan 8.280 nan 0.000 0.525 211 T N -2.463 112.197 114.554 0.177 0.000 2.964 211 T HA 0.229 4.579 4.350 0.000 0.000 0.249 211 T C 0.007 174.757 174.700 0.083 0.000 1.000 211 T CA 0.129 62.298 62.100 0.115 0.000 0.992 211 T CB 0.543 69.460 68.868 0.083 0.000 1.087 211 T HN 0.451 nan 8.240 nan 0.000 0.489 212 D N 0.537 120.989 120.400 0.087 0.000 2.639 212 D HA 0.524 5.164 4.640 0.000 0.000 0.271 212 D C -1.373 174.962 176.300 0.058 0.000 1.254 212 D CA -0.091 53.946 54.000 0.062 0.000 0.810 212 D CB 2.254 43.076 40.800 0.037 0.000 1.351 212 D HN 0.345 nan 8.370 nan 0.000 0.427 213 T N -1.916 112.662 114.554 0.039 0.000 2.883 213 T HA 0.665 5.015 4.350 0.000 0.000 0.301 213 T C -1.497 173.226 174.700 0.038 0.000 1.158 213 T CA -0.655 61.441 62.100 -0.008 0.000 1.007 213 T CB 1.555 70.348 68.868 -0.125 0.000 1.186 213 T HN 0.314 nan 8.240 nan 0.000 0.499 214 Y N 0.716 120.933 120.300 -0.139 0.000 2.462 214 Y HA 0.536 5.086 4.550 0.000 0.000 0.346 214 Y C -0.243 175.574 175.900 -0.139 0.000 0.976 214 Y CA -0.842 57.215 58.100 -0.070 0.000 1.044 214 Y CB 1.729 40.185 38.460 -0.006 0.000 1.230 214 Y HN 0.805 nan 8.280 nan 0.000 0.455 215 H N 2.067 120.915 119.070 -0.371 0.000 2.502 215 H HA 0.202 4.759 4.556 0.000 0.000 0.338 215 H C -0.313 174.993 175.328 -0.037 0.000 1.155 215 H CA -0.543 55.410 56.048 -0.159 0.000 1.237 215 H CB 2.103 31.759 29.762 -0.177 0.000 1.534 215 H HN 0.591 nan 8.280 nan 0.000 0.523 216 S N 1.796 117.582 115.700 0.144 0.000 2.575 216 S HA -0.092 4.378 4.470 0.000 0.000 0.295 216 S C 0.794 175.456 174.600 0.102 0.000 1.267 216 S CA 0.037 58.286 58.200 0.082 0.000 1.074 216 S CB -0.251 62.980 63.200 0.051 0.000 0.829 216 S HN 0.620 nan 8.310 nan 0.000 0.497 217 Y N 2.954 123.318 120.300 0.107 0.000 2.462 217 Y HA 0.633 5.183 4.550 -0.000 0.000 0.253 217 Y C 1.369 177.313 175.900 0.074 0.000 1.095 217 Y CA 0.147 58.300 58.100 0.088 0.000 1.283 217 Y CB -0.249 38.299 38.460 0.147 0.000 1.138 217 Y HN 0.595 nan 8.280 nan 0.000 0.522 218 A N 0.287 122.946 122.820 -0.269 0.000 2.469 218 A HA 0.246 4.566 4.320 0.000 0.000 0.245 218 A C 0.470 178.005 177.584 -0.081 0.000 1.221 218 A CA 0.052 52.014 52.037 -0.124 0.000 0.946 218 A CB -0.625 18.269 19.000 -0.177 0.000 1.049 218 A HN 0.479 nan 8.150 nan 0.000 0.529 219 N N -0.020 118.634 118.700 -0.077 0.000 2.725 219 N HA -0.174 4.566 4.740 0.000 0.000 0.249 219 N C -0.483 175.011 175.510 -0.026 0.000 1.103 219 N CA 1.083 54.116 53.050 -0.028 0.000 0.707 219 N CB -1.058 37.428 38.487 -0.002 0.000 1.043 219 N HN 0.439 nan 8.380 nan 0.000 0.553 220 N N 0.818 119.489 118.700 -0.049 0.000 2.710 220 N HA 0.294 5.034 4.740 0.000 0.000 0.244 220 N C -0.895 174.600 175.510 -0.025 0.000 1.321 220 N CA -0.429 52.603 53.050 -0.031 0.000 0.758 220 N CB 0.138 38.606 38.487 -0.031 0.000 1.284 220 N HN 0.270 nan 8.380 nan 0.000 0.530 221 I N 0.954 121.530 120.570 0.011 0.000 7.627 221 I HA -0.328 3.842 4.170 0.000 0.000 0.126 221 I C -0.053 176.136 176.117 0.119 0.000 1.803 221 I CA -0.029 61.314 61.300 0.071 0.000 2.130 221 I CB -0.724 37.264 38.000 -0.020 0.000 3.611 221 I HN 0.350 nan 8.210 nan 0.000 0.197 222 L N 5.505 126.812 121.223 0.140 0.000 2.578 222 L HA 0.244 4.584 4.340 0.000 0.000 0.279 222 L C 0.627 177.624 176.870 0.212 0.000 1.227 222 L CA 1.231 56.133 54.840 0.103 0.000 0.900 222 L CB 0.260 42.371 42.059 0.087 0.000 1.144 222 L HN 0.429 nan 8.230 nan 0.000 0.496 223 R N 2.242 122.820 120.500 0.130 0.000 2.740 223 R HA 0.627 4.967 4.340 0.000 0.000 0.273 223 R C -0.704 175.624 176.300 0.047 0.000 0.998 223 R CA -0.411 55.778 56.100 0.149 0.000 0.900 223 R CB 2.074 32.455 30.300 0.134 0.000 1.223 223 R HN 0.772 nan 8.270 nan 0.000 0.466 224 T N -0.920 113.648 114.554 0.023 0.000 2.676 224 T HA 0.186 4.536 4.350 0.000 0.000 0.269 224 T C 0.474 175.138 174.700 -0.060 0.000 0.952 224 T CA -0.343 61.725 62.100 -0.054 0.000 1.040 224 T CB 1.449 70.260 68.868 -0.095 0.000 1.352 224 T HN 0.572 nan 8.240 nan 0.000 0.554 225 Q N -0.041 119.684 119.800 -0.125 0.000 2.167 225 Q HA -0.014 4.326 4.340 0.000 0.000 0.202 225 Q C -0.060 175.864 176.000 -0.126 0.000 0.970 225 Q CA 1.015 56.739 55.803 -0.131 0.000 0.855 225 Q CB 0.094 28.730 28.738 -0.170 0.000 0.911 225 Q HN 0.597 nan 8.270 nan 0.000 0.438 226 E N -0.228 119.867 120.200 -0.175 0.000 2.971 226 E HA -0.171 4.179 4.350 0.000 0.000 0.278 226 E C -0.529 175.834 176.600 -0.395 0.000 1.009 226 E CA 1.223 57.542 56.400 -0.134 0.000 0.862 226 E CB -2.096 27.699 29.700 0.158 0.000 1.436 226 E HN 0.465 nan 8.360 nan 0.000 0.434 227 S N -2.529 112.716 115.700 -0.758 0.000 2.643 227 S HA 0.773 5.243 4.470 0.000 0.000 0.270 227 S C -0.189 173.925 174.600 -0.810 0.000 1.166 227 S CA -0.597 57.139 58.200 -0.773 0.000 0.815 227 S CB 1.944 65.097 63.200 -0.079 0.000 1.139 227 S HN 0.592 nan 8.310 nan 0.000 0.472 228 A N 0.598 123.234 122.820 -0.306 0.000 2.531 228 A HA 0.469 4.789 4.320 0.000 0.000 0.236 228 A C 1.015 178.569 177.584 -0.051 0.000 1.062 228 A CA -0.051 51.955 52.037 -0.052 0.000 0.760 228 A CB -1.393 17.759 19.000 0.253 0.000 0.995 228 A HN 1.625 nan 8.150 nan 0.000 0.501 229 c N 1.596 120.172 118.600 -0.039 0.000 2.641 229 c HA 0.592 5.162 4.570 0.000 0.000 0.318 229 c C 0.262 174.394 174.090 0.070 0.000 1.490 229 c CA -1.290 55.039 56.329 -0.000 0.000 2.260 229 c CB -0.020 42.476 42.510 -0.024 0.000 2.103 229 c HN 0.790 nan 8.230 nan 0.000 0.641 230 N N -0.367 118.383 118.700 0.083 0.000 2.480 230 N HA 0.372 5.112 4.740 0.000 0.000 0.289 230 N C -1.630 174.066 175.510 0.310 0.000 1.073 230 N CA -0.146 52.997 53.050 0.155 0.000 0.885 230 N CB 1.712 40.078 38.487 -0.202 0.000 1.421 230 N HN 0.732 nan 8.380 nan 0.000 0.503 231 c N 2.653 121.459 118.600 0.343 0.000 2.319 231 c HA 0.647 5.217 4.570 0.000 0.000 0.335 231 c C 0.628 174.800 174.090 0.137 0.000 1.274 231 c CA -0.788 55.662 56.329 0.201 0.000 1.806 231 c CB -0.324 42.204 42.510 0.030 0.000 2.329 231 c HN 0.674 nan 8.230 nan 0.000 0.524 232 I N 1.987 122.583 120.570 0.043 0.000 2.534 232 I HA 0.575 4.745 4.170 0.000 0.000 0.288 232 I C 0.837 176.712 176.117 -0.404 0.000 1.077 232 I CA 0.458 61.614 61.300 -0.240 0.000 1.051 232 I CB 1.332 39.282 38.000 -0.084 0.000 1.234 232 I HN 0.935 nan 8.210 nan 0.000 0.425 233 G N 4.669 112.955 108.800 -0.858 0.000 2.337 233 G HA2 -0.146 3.814 3.960 0.000 0.000 0.290 233 G HA3 -0.146 3.814 3.960 0.000 0.000 0.290 233 G C 1.043 175.295 174.900 -1.081 0.000 1.003 233 G CA 0.660 45.316 45.100 -0.740 0.000 0.825 233 G HN 2.020 nan 8.290 nan 0.000 0.509 234 G N -1.566 106.570 108.800 -1.107 0.000 2.213 234 G HA2 -0.267 3.693 3.960 0.000 0.000 0.236 234 G HA3 -0.267 3.693 3.960 0.000 0.000 0.236 234 G C 0.134 174.537 174.900 -0.827 0.000 0.991 234 G CA 0.318 44.441 45.100 -1.628 0.000 0.629 234 G HN 1.016 nan 8.290 nan 0.000 0.517 235 N N 0.820 119.190 118.700 -0.549 0.000 2.414 235 N HA 0.480 5.220 4.740 0.000 0.000 0.256 235 N C -0.196 175.130 175.510 -0.307 0.000 1.029 235 N CA 0.169 52.963 53.050 -0.426 0.000 0.948 235 N CB 1.112 39.396 38.487 -0.338 0.000 1.102 235 N HN 0.295 nan 8.380 nan 0.000 0.496 236 c N 2.957 121.348 118.600 -0.347 0.000 2.295 236 c HA 0.432 5.002 4.570 0.000 0.000 0.331 236 c C -0.081 173.834 174.090 -0.291 0.000 1.280 236 c CA -0.818 55.404 56.329 -0.178 0.000 1.746 236 c CB -1.225 41.210 42.510 -0.124 0.000 2.328 236 c HN 0.555 nan 8.230 nan 0.000 0.521 237 Y N 2.690 122.971 120.300 -0.033 0.000 2.341 237 Y HA 0.667 5.217 4.550 0.000 0.000 0.337 237 Y C -0.022 175.893 175.900 0.025 0.000 1.014 237 Y CA -0.669 57.429 58.100 -0.004 0.000 1.111 237 Y CB 1.134 39.580 38.460 -0.023 0.000 1.194 237 Y HN 0.562 nan 8.280 nan 0.000 0.462 238 L N 4.949 126.253 121.223 0.136 0.000 2.410 238 L HA 0.540 4.880 4.340 0.000 0.000 0.270 238 L C -1.006 175.739 176.870 -0.208 0.000 0.983 238 L CA -0.886 53.943 54.840 -0.019 0.000 0.822 238 L CB 1.799 43.792 42.059 -0.109 0.000 1.285 238 L HN 0.718 nan 8.230 nan 0.000 0.409 239 M N 6.392 125.718 119.600 -0.456 0.000 2.211 239 M HA 0.481 4.961 4.480 0.000 0.000 0.356 239 M C -1.003 175.009 176.300 -0.481 0.000 1.216 239 M CA -0.366 54.351 55.300 -0.971 0.000 1.134 239 M CB 0.639 32.730 32.600 -0.848 0.000 1.564 239 M HN 0.715 nan 8.290 nan 0.000 0.463 240 I N 1.205 121.524 120.570 -0.419 0.000 2.785 240 I HA 0.756 4.926 4.170 0.000 0.000 0.302 240 I C -0.751 175.333 176.117 -0.056 0.000 1.069 240 I CA -0.568 60.631 61.300 -0.168 0.000 1.045 240 I CB 2.420 40.355 38.000 -0.108 0.000 1.236 240 I HN 0.607 nan 8.210 nan 0.000 0.429 241 T N 1.463 116.036 114.554 0.031 0.000 2.865 241 T HA 0.501 4.851 4.350 0.000 0.000 0.294 241 T C -1.952 172.744 174.700 -0.006 0.000 1.119 241 T CA -0.252 61.896 62.100 0.081 0.000 1.007 241 T CB 1.812 70.680 68.868 -0.001 0.000 1.225 241 T HN 0.871 nan 8.240 nan 0.000 0.515 242 D N -0.525 119.801 120.400 -0.122 0.000 2.886 242 D HA 0.619 5.259 4.640 0.000 0.000 0.216 242 D C -0.373 175.803 176.300 -0.207 0.000 1.256 242 D CA 0.801 54.615 54.000 -0.310 0.000 0.844 242 D CB 1.787 42.025 40.800 -0.937 0.000 1.669 242 D HN 1.098 nan 8.370 nan 0.000 0.513 243 G N 0.668 109.386 108.800 -0.137 0.000 2.361 243 G HA2 0.242 4.202 3.960 0.000 0.000 0.331 243 G HA3 0.242 4.202 3.960 0.000 0.000 0.331 243 G C -0.875 174.000 174.900 -0.040 0.000 1.324 243 G CA -0.259 44.793 45.100 -0.080 0.000 0.984 243 G HN 0.462 nan 8.290 nan 0.000 0.586 244 S N -0.133 115.566 115.700 -0.002 0.000 2.546 244 S HA 0.431 4.901 4.470 0.000 0.000 0.290 244 S C 1.909 176.563 174.600 0.090 0.000 1.290 244 S CA 0.976 59.193 58.200 0.029 0.000 1.069 244 S CB 0.690 63.912 63.200 0.038 0.000 0.846 244 S HN 2.102 nan 8.310 nan 0.000 0.495 245 A N 4.432 127.302 122.820 0.083 0.000 2.032 245 A HA -0.051 4.269 4.320 0.000 0.000 0.221 245 A C 2.070 179.699 177.584 0.076 0.000 1.165 245 A CA 2.065 54.177 52.037 0.125 0.000 0.645 245 A CB -0.463 18.567 19.000 0.050 0.000 0.807 245 A HN 0.773 nan 8.150 nan 0.000 0.453 246 S N -1.882 113.824 115.700 0.010 0.000 2.539 246 S HA 0.439 4.909 4.470 0.000 0.000 0.221 246 S C 0.846 175.375 174.600 -0.119 0.000 0.987 246 S CA 0.173 58.317 58.200 -0.093 0.000 0.929 246 S CB 0.598 63.757 63.200 -0.068 0.000 0.832 246 S HN 0.833 nan 8.310 nan 0.000 0.492 247 G N 0.999 109.809 108.800 0.016 0.000 3.214 247 G HA2 0.528 4.488 3.960 0.000 0.000 0.188 247 G HA3 0.528 4.488 3.960 0.000 0.000 0.188 247 G C -0.901 174.177 174.900 0.298 0.000 1.126 247 G CA -0.666 44.501 45.100 0.111 0.000 0.796 247 G HN 0.138 nan 8.290 nan 0.000 0.631 248 I N 1.775 122.501 120.570 0.259 0.000 2.533 248 I HA 0.297 4.467 4.170 0.000 0.000 0.284 248 I C -0.170 175.961 176.117 0.022 0.000 1.109 248 I CA 0.377 61.805 61.300 0.214 0.000 1.412 248 I CB 0.668 38.751 38.000 0.140 0.000 1.396 248 I HN 0.071 nan 8.210 nan 0.000 0.543 249 S N 5.640 121.241 115.700 -0.165 0.000 2.395 249 S HA 0.160 4.630 4.470 0.000 0.000 0.207 249 S C -0.009 174.520 174.600 -0.119 0.000 1.454 249 S CA -0.676 57.351 58.200 -0.290 0.000 1.211 249 S CB 0.471 63.254 63.200 -0.695 0.000 1.093 249 S HN 0.585 nan 8.310 nan 0.000 0.472 250 E N 2.589 122.818 120.200 0.049 0.000 2.104 250 E HA 0.209 4.559 4.350 0.000 0.000 0.278 250 E C 0.606 177.331 176.600 0.209 0.000 1.127 250 E CA -0.527 55.952 56.400 0.131 0.000 0.897 250 E CB 0.189 29.983 29.700 0.156 0.000 1.043 250 E HN 0.764 nan 8.360 nan 0.000 0.410 251 C N 3.557 122.939 119.300 0.137 0.000 2.553 251 C HA 0.634 5.094 4.460 0.000 0.000 0.345 251 C C 0.175 175.217 174.990 0.088 0.000 1.369 251 C CA -0.690 58.392 59.018 0.107 0.000 2.447 251 C CB 0.293 28.035 27.740 0.004 0.000 2.358 251 C HN 0.845 nan 8.230 nan 0.000 0.676 252 R N -0.546 119.927 120.500 -0.046 0.000 2.764 252 R HA 0.633 4.973 4.340 0.000 0.000 0.270 252 R C -1.839 174.301 176.300 -0.265 0.000 1.014 252 R CA -0.443 55.599 56.100 -0.097 0.000 0.904 252 R CB 1.571 31.722 30.300 -0.249 0.000 1.236 252 R HN 0.729 nan 8.270 nan 0.000 0.466 253 F N 1.245 121.080 119.950 -0.191 0.000 2.507 253 F HA 0.471 4.998 4.527 0.000 0.000 0.325 253 F C -0.211 175.445 175.800 -0.241 0.000 1.116 253 F CA -0.707 57.197 58.000 -0.161 0.000 0.930 253 F CB 1.526 40.484 39.000 -0.070 0.000 1.146 253 F HN 0.019 nan 8.300 nan 0.000 0.447 254 L N 3.830 124.987 121.223 -0.110 0.000 2.295 254 L HA 0.438 4.778 4.340 0.000 0.000 0.285 254 L C -0.225 176.541 176.870 -0.174 0.000 1.035 254 L CA -0.774 53.936 54.840 -0.217 0.000 0.806 254 L CB 1.687 43.556 42.059 -0.316 0.000 1.214 254 L HN 0.524 nan 8.230 nan 0.000 0.426 255 K N 4.605 124.854 120.400 -0.253 0.000 2.253 255 K HA 0.592 4.912 4.320 0.000 0.000 0.277 255 K C -1.141 175.242 176.600 -0.362 0.000 1.053 255 K CA -0.420 55.586 56.287 -0.470 0.000 0.892 255 K CB 0.864 33.101 32.500 -0.437 0.000 1.102 255 K HN 0.486 nan 8.250 nan 0.000 0.469 256 I N 3.988 124.328 120.570 -0.383 0.000 2.498 256 I HA 0.385 4.555 4.170 0.000 0.000 0.290 256 I C -0.474 175.448 176.117 -0.325 0.000 1.032 256 I CA -0.786 60.346 61.300 -0.281 0.000 1.073 256 I CB 2.045 39.916 38.000 -0.214 0.000 1.251 256 I HN 0.479 nan 8.210 nan 0.000 0.426 257 R N 5.430 125.741 120.500 -0.314 0.000 2.476 257 R HA 0.337 4.677 4.340 0.000 0.000 0.305 257 R C -0.575 175.471 176.300 -0.422 0.000 0.965 257 R CA -0.373 55.506 56.100 -0.369 0.000 0.867 257 R CB 1.022 31.122 30.300 -0.334 0.000 1.176 257 R HN 0.685 nan 8.270 nan 0.000 0.447 258 E N 2.756 122.594 120.200 -0.603 0.000 2.238 258 E HA -0.279 4.071 4.350 0.000 0.000 0.219 258 E C 0.486 176.398 176.600 -1.146 0.000 1.275 258 E CA 0.839 56.512 56.400 -1.212 0.000 0.714 258 E CB -1.071 28.268 29.700 -0.602 0.000 1.154 258 E HN 1.160 nan 8.360 nan 0.000 0.363 259 G N -0.106 108.256 108.800 -0.730 0.000 2.179 259 G HA2 -0.362 3.598 3.960 0.000 0.000 0.260 259 G HA3 -0.362 3.598 3.960 0.000 0.000 0.260 259 G C 0.197 175.003 174.900 -0.156 0.000 0.977 259 G CA 0.501 45.439 45.100 -0.271 0.000 0.641 259 G HN 0.317 nan 8.290 nan 0.000 0.533 260 R N -0.492 119.888 120.500 -0.200 0.000 2.599 260 R HA 0.629 4.969 4.340 0.000 0.000 0.295 260 R C 0.074 176.299 176.300 -0.126 0.000 0.963 260 R CA -0.972 55.058 56.100 -0.117 0.000 0.883 260 R CB 1.493 31.737 30.300 -0.092 0.000 1.171 260 R HN 0.214 nan 8.270 nan 0.000 0.450 261 I N 4.927 125.450 120.570 -0.077 0.000 2.452 261 I HA 0.063 4.233 4.170 0.000 0.000 0.287 261 I C 1.435 177.507 176.117 -0.075 0.000 1.079 261 I CA 0.297 61.545 61.300 -0.087 0.000 1.387 261 I CB 0.665 38.652 38.000 -0.023 0.000 1.404 261 I HN 0.699 nan 8.210 nan 0.000 0.522 262 I N 2.331 122.832 120.570 -0.115 0.000 4.181 262 I HA 0.402 4.572 4.170 0.000 0.000 0.331 262 I C 0.432 176.501 176.117 -0.080 0.000 1.312 262 I CA -0.055 61.189 61.300 -0.093 0.000 1.146 262 I CB 0.222 38.150 38.000 -0.120 0.000 1.074 262 I HN 0.430 nan 8.210 nan 0.000 0.402 263 K N 1.735 122.073 120.400 -0.104 0.000 2.557 263 K HA 0.422 4.742 4.320 0.000 0.000 0.261 263 K C -1.432 175.081 176.600 -0.144 0.000 0.932 263 K CA -0.446 55.784 56.287 -0.096 0.000 0.829 263 K CB 2.428 34.876 32.500 -0.087 0.000 1.358 263 K HN 0.094 nan 8.250 nan 0.000 0.430 264 E N 3.502 123.593 120.200 -0.182 0.000 2.151 264 E HA 0.356 4.706 4.350 0.000 0.000 0.275 264 E C -0.745 175.500 176.600 -0.592 0.000 0.936 264 E CA -0.561 55.607 56.400 -0.387 0.000 0.777 264 E CB 1.756 31.206 29.700 -0.417 0.000 1.108 264 E HN 0.339 nan 8.360 nan 0.000 0.401 265 I N 3.655 123.920 120.570 -0.507 0.000 2.355 265 I HA 0.248 4.419 4.170 0.000 0.000 0.288 265 I C -0.881 174.979 176.117 -0.429 0.000 0.999 265 I CA -0.720 60.366 61.300 -0.357 0.000 1.163 265 I CB 0.578 38.533 38.000 -0.075 0.000 1.316 265 I HN 0.384 nan 8.210 nan 0.000 0.454 266 F N 7.041 127.017 119.950 0.044 0.000 2.371 266 F HA 0.461 4.988 4.527 0.000 0.000 0.363 266 F C -1.987 173.845 175.800 0.053 0.000 1.122 266 F CA -2.455 55.565 58.000 0.033 0.000 1.129 266 F CB 0.044 39.047 39.000 0.006 0.000 1.173 266 F HN 0.225 nan 8.300 nan 0.000 0.489 267 P HA 0.310 nan 4.420 nan 0.000 0.276 267 P C -0.283 177.096 177.300 0.132 0.000 1.244 267 P CA -0.472 62.724 63.100 0.160 0.000 0.801 267 P CB 0.891 32.706 31.700 0.192 0.000 1.006 268 T N -2.080 112.528 114.554 0.090 0.000 2.950 268 T HA 0.737 5.087 4.350 0.000 0.000 0.288 268 T C 0.470 175.178 174.700 0.014 0.000 1.035 268 T CA 0.020 62.151 62.100 0.051 0.000 1.028 268 T CB 1.402 70.293 68.868 0.039 0.000 1.109 268 T HN 0.764 nan 8.240 nan 0.000 0.514 269 G N 0.994 109.780 108.800 -0.023 0.000 2.513 269 G HA2 -0.127 3.833 3.960 0.000 0.000 0.227 269 G HA3 -0.127 3.833 3.960 0.000 0.000 0.227 269 G C -0.434 174.424 174.900 -0.070 0.000 1.176 269 G CA -0.394 44.657 45.100 -0.082 0.000 0.967 269 G HN 0.876 nan 8.290 nan 0.000 0.587 270 R N 1.537 121.977 120.500 -0.099 0.000 2.308 270 R HA 0.403 4.743 4.340 0.000 0.000 0.325 270 R C 1.242 177.539 176.300 -0.004 0.000 1.161 270 R CA 0.709 56.767 56.100 -0.070 0.000 1.022 270 R CB -0.025 30.211 30.300 -0.106 0.000 1.091 270 R HN 1.302 nan 8.270 nan 0.000 0.497 271 V N 1.503 121.426 119.914 0.014 0.000 3.477 271 V HA 0.205 4.325 4.120 0.000 0.000 0.297 271 V C 1.893 178.031 176.094 0.074 0.000 1.433 271 V CA -0.209 62.127 62.300 0.059 0.000 1.052 271 V CB 0.107 31.969 31.823 0.064 0.000 0.895 271 V HN 0.472 nan 8.190 nan 0.000 0.438 272 K N 0.957 121.388 120.400 0.051 0.000 2.034 272 K HA -0.205 4.115 4.320 0.000 0.000 0.214 272 K C 0.595 177.334 176.600 0.232 0.000 1.051 272 K CA 2.278 58.601 56.287 0.060 0.000 0.931 272 K CB -0.123 32.321 32.500 -0.095 0.000 0.715 272 K HN 0.785 nan 8.250 nan 0.000 0.446 273 H N -1.157 118.016 119.070 0.172 0.000 3.149 273 H HA 0.216 4.772 4.556 0.000 0.000 0.334 273 H C -1.862 173.544 175.328 0.130 0.000 1.000 273 H CA -0.588 55.575 56.048 0.191 0.000 1.415 273 H CB 1.642 31.567 29.762 0.273 0.000 1.819 273 H HN -0.063 nan 8.280 nan 0.000 0.486 274 T N 4.881 119.526 114.554 0.153 0.000 2.991 274 T HA 0.346 4.696 4.350 0.000 0.000 0.303 274 T C -1.067 173.688 174.700 0.091 0.000 1.015 274 T CA -0.941 61.261 62.100 0.170 0.000 1.007 274 T CB 1.642 70.589 68.868 0.131 0.000 1.034 274 T HN 0.747 nan 8.240 nan 0.000 0.446 275 E N 0.998 121.277 120.200 0.131 0.000 2.445 275 E HA 0.504 4.854 4.350 0.000 0.000 0.279 275 E C -1.171 175.454 176.600 0.041 0.000 1.018 275 E CA -1.234 55.208 56.400 0.069 0.000 0.816 275 E CB 0.973 30.739 29.700 0.110 0.000 1.356 275 E HN 0.481 nan 8.360 nan 0.000 0.462 276 E N -0.304 119.901 120.200 0.008 0.000 2.165 276 E HA -0.225 4.125 4.350 0.000 0.000 0.203 276 E C -0.689 175.902 176.600 -0.016 0.000 1.335 276 E CA 0.479 56.862 56.400 -0.027 0.000 0.708 276 E CB -1.810 27.837 29.700 -0.089 0.000 1.105 276 E HN 0.416 nan 8.360 nan 0.000 0.346 277 c N 1.035 119.632 118.600 -0.005 0.000 2.634 277 c HA 0.094 4.664 4.570 0.000 0.000 0.418 277 c C 1.201 175.328 174.090 0.061 0.000 1.373 277 c CA -0.000 56.352 56.329 0.040 0.000 1.756 277 c CB -0.047 42.498 42.510 0.059 0.000 2.589 277 c HN 0.315 nan 8.230 nan 0.000 0.602 278 T N 3.777 118.405 114.554 0.124 0.000 2.801 278 T HA 0.363 4.713 4.350 0.000 0.000 0.306 278 T C -0.134 174.716 174.700 0.250 0.000 1.020 278 T CA -0.298 61.914 62.100 0.187 0.000 0.948 278 T CB 0.182 69.204 68.868 0.256 0.000 0.962 278 T HN 0.775 nan 8.240 nan 0.000 0.465 279 c N 2.650 121.347 118.600 0.162 0.000 2.470 279 c HA 1.034 5.604 4.570 0.000 0.000 0.341 279 c C 1.021 175.133 174.090 0.038 0.000 1.190 279 c CA -0.478 55.922 56.329 0.118 0.000 1.904 279 c CB 1.140 43.692 42.510 0.070 0.000 2.354 279 c HN 1.111 nan 8.230 nan 0.000 0.509 280 G N 0.107 108.900 108.800 -0.011 0.000 2.646 280 G HA2 0.618 4.578 3.960 0.000 0.000 0.291 280 G HA3 0.618 4.578 3.960 0.000 0.000 0.291 280 G C -1.641 173.126 174.900 -0.221 0.000 1.445 280 G CA -0.494 44.591 45.100 -0.025 0.000 0.814 280 G HN 0.429 nan 8.290 nan 0.000 0.495 281 F N 1.172 121.069 119.950 -0.089 0.000 2.438 281 F HA 0.486 5.013 4.527 0.000 0.000 0.356 281 F C 1.468 176.918 175.800 -0.583 0.000 1.099 281 F CA 0.364 58.222 58.000 -0.236 0.000 1.185 281 F CB 2.019 40.952 39.000 -0.111 0.000 1.115 281 F HN 0.583 nan 8.300 nan 0.000 0.526 282 A N 2.282 124.795 122.820 -0.512 0.000 2.030 282 A HA 0.256 4.576 4.320 0.000 0.000 0.215 282 A C 0.789 178.288 177.584 -0.142 0.000 1.164 282 A CA 1.131 52.839 52.037 -0.549 0.000 0.697 282 A CB -0.212 18.597 19.000 -0.318 0.000 0.827 282 A HN 0.711 nan 8.150 nan 0.000 0.457 283 S N -2.958 112.725 115.700 -0.028 0.000 2.724 283 S HA 0.250 4.720 4.470 0.000 0.000 0.278 283 S C -0.061 174.571 174.600 0.054 0.000 1.190 283 S CA -0.304 57.902 58.200 0.010 0.000 0.860 283 S CB 0.078 63.275 63.200 -0.005 0.000 1.206 283 S HN 0.024 nan 8.310 nan 0.000 0.507 284 N N 0.580 119.283 118.700 0.005 0.000 2.453 284 N HA 0.029 4.769 4.740 0.000 0.000 0.183 284 N C 1.148 176.685 175.510 0.045 0.000 1.041 284 N CA 0.908 53.959 53.050 0.001 0.000 0.900 284 N CB -0.233 38.242 38.487 -0.020 0.000 0.961 284 N HN 0.644 nan 8.380 nan 0.000 0.443 285 K N -0.403 120.015 120.400 0.029 0.000 2.308 285 K HA 0.082 4.402 4.320 0.000 0.000 0.197 285 K C -0.338 176.248 176.600 -0.023 0.000 1.049 285 K CA 0.649 56.938 56.287 0.004 0.000 0.991 285 K CB 0.529 33.023 32.500 -0.010 0.000 0.836 285 K HN -0.096 nan 8.250 nan 0.000 0.500 286 T N 0.923 115.469 114.554 -0.014 0.000 2.881 286 T HA 0.448 4.798 4.350 0.000 0.000 0.290 286 T C -0.600 174.020 174.700 -0.133 0.000 1.000 286 T CA -0.606 61.440 62.100 -0.090 0.000 0.978 286 T CB 1.983 70.801 68.868 -0.083 0.000 0.997 286 T HN 0.001 nan 8.240 nan 0.000 0.443 287 I N 2.509 122.914 120.570 -0.275 0.000 2.412 287 I HA 0.422 4.592 4.170 0.000 0.000 0.296 287 I C 0.191 176.161 176.117 -0.244 0.000 0.987 287 I CA -0.658 60.410 61.300 -0.385 0.000 1.180 287 I CB 1.575 39.226 38.000 -0.581 0.000 1.340 287 I HN 0.552 nan 8.210 nan 0.000 0.455 288 E N 4.656 124.791 120.200 -0.108 0.000 2.256 288 E HA 0.576 4.926 4.350 0.000 0.000 0.267 288 E C -1.610 175.012 176.600 0.038 0.000 0.892 288 E CA -0.722 55.655 56.400 -0.039 0.000 0.775 288 E CB 2.470 32.336 29.700 0.276 0.000 1.207 288 E HN 0.484 nan 8.360 nan 0.000 0.420 289 c N 1.565 119.991 118.600 -0.290 0.000 2.547 289 c HA 0.760 5.331 4.570 0.000 0.000 0.313 289 c C -0.202 173.609 174.090 -0.466 0.000 1.191 289 c CA -0.762 55.494 56.329 -0.122 0.000 1.474 289 c CB 0.975 43.520 42.510 0.059 0.000 2.081 289 c HN 0.795 nan 8.230 nan 0.000 0.476 290 A N 1.752 124.433 122.820 -0.231 0.000 2.271 290 A HA 0.770 5.090 4.320 0.000 0.000 0.317 290 A C -0.196 177.402 177.584 0.023 0.000 1.245 290 A CA -0.184 51.752 52.037 -0.168 0.000 0.857 290 A CB 0.103 19.002 19.000 -0.168 0.000 1.175 290 A HN 0.999 nan 8.150 nan 0.000 0.512 291 c N 0.854 119.483 118.600 0.048 0.000 2.803 291 c HA 0.843 5.413 4.570 0.000 0.000 0.389 291 c C 0.380 174.508 174.090 0.062 0.000 1.433 291 c CA -0.823 55.545 56.329 0.065 0.000 1.714 291 c CB 1.430 43.993 42.510 0.088 0.000 2.106 291 c HN 0.957 nan 8.230 nan 0.000 0.480 292 R N 1.094 121.631 120.500 0.063 0.000 2.494 292 R HA 0.422 4.762 4.340 0.000 0.000 0.305 292 R C -1.591 174.764 176.300 0.091 0.000 0.959 292 R CA -0.061 56.066 56.100 0.045 0.000 0.864 292 R CB 0.943 31.247 30.300 0.007 0.000 1.159 292 R HN 0.830 nan 8.270 nan 0.000 0.446 293 D N 3.177 123.590 120.400 0.023 0.000 2.392 293 D HA 0.083 4.723 4.640 0.000 0.000 0.228 293 D C -0.134 175.983 176.300 -0.305 0.000 1.074 293 D CA -0.301 53.656 54.000 -0.072 0.000 0.838 293 D CB 1.390 42.193 40.800 0.006 0.000 1.067 293 D HN 0.628 nan 8.370 nan 0.000 0.511 294 N N 1.572 119.882 118.700 -0.650 0.000 2.467 294 N HA -0.008 4.732 4.740 0.000 0.000 0.184 294 N C 0.593 175.799 175.510 -0.506 0.000 1.106 294 N CA 0.537 53.310 53.050 -0.461 0.000 0.892 294 N CB 0.507 38.832 38.487 -0.270 0.000 0.969 294 N HN 0.169 nan 8.380 nan 0.000 0.454 295 S N -1.775 113.497 115.700 -0.715 0.000 2.931 295 S HA 0.178 4.648 4.470 0.000 0.000 0.251 295 S C 0.690 174.902 174.600 -0.646 0.000 1.078 295 S CA -0.113 57.632 58.200 -0.759 0.000 0.835 295 S CB 0.039 62.500 63.200 -1.231 0.000 0.798 295 S HN 0.277 nan 8.310 nan 0.000 0.495 296 Y N 1.496 121.708 120.300 -0.147 0.000 2.535 296 Y HA 0.472 5.022 4.550 0.000 0.000 0.266 296 Y C 1.140 176.979 175.900 -0.102 0.000 1.088 296 Y CA 0.159 58.205 58.100 -0.091 0.000 1.285 296 Y CB 0.330 38.759 38.460 -0.052 0.000 1.166 296 Y HN 0.188 nan 8.280 nan 0.000 0.525 297 T N -1.368 113.191 114.554 0.007 0.000 2.821 297 T HA 0.664 5.014 4.350 0.000 0.000 0.306 297 T C 0.006 174.647 174.700 -0.098 0.000 1.313 297 T CA -0.078 61.989 62.100 -0.055 0.000 1.012 297 T CB 1.501 70.347 68.868 -0.037 0.000 1.298 297 T HN -0.018 nan 8.240 nan 0.000 0.502 298 A N 1.824 124.550 122.820 -0.156 0.000 2.303 298 A HA 0.390 4.710 4.320 0.000 0.000 0.217 298 A C 0.676 178.197 177.584 -0.106 0.000 1.205 298 A CA 0.066 52.021 52.037 -0.137 0.000 0.875 298 A CB -0.119 18.782 19.000 -0.165 0.000 0.910 298 A HN 0.679 nan 8.150 nan 0.000 0.501 299 K N 1.138 121.459 120.400 -0.132 0.000 2.326 299 K HA 0.270 4.590 4.320 0.000 0.000 0.275 299 K C -0.311 176.296 176.600 0.011 0.000 1.018 299 K CA -0.201 56.071 56.287 -0.025 0.000 0.962 299 K CB 0.699 33.184 32.500 -0.025 0.000 0.953 299 K HN 0.269 nan 8.250 nan 0.000 0.475 300 R N 2.898 123.420 120.500 0.037 0.000 2.340 300 R HA 0.155 4.495 4.340 0.000 0.000 0.300 300 R C -2.340 174.035 176.300 0.125 0.000 1.069 300 R CA -1.911 54.229 56.100 0.067 0.000 0.984 300 R CB 0.331 30.668 30.300 0.061 0.000 1.003 300 R HN 0.355 nan 8.270 nan 0.000 0.459 301 P HA -0.035 nan 4.420 nan 0.000 0.268 301 P C -1.074 176.389 177.300 0.271 0.000 1.204 301 P CA 0.349 63.560 63.100 0.186 0.000 0.768 301 P CB 0.332 32.126 31.700 0.158 0.000 0.842 302 F N 3.857 123.936 119.950 0.215 0.000 2.499 302 F HA 0.391 4.918 4.527 0.000 0.000 0.333 302 F C -0.877 175.166 175.800 0.405 0.000 1.138 302 F CA -0.777 57.373 58.000 0.250 0.000 0.945 302 F CB 1.159 40.310 39.000 0.251 0.000 1.181 302 F HN -0.039 nan 8.300 nan 0.000 0.435 303 V N 5.957 125.896 119.914 0.043 0.000 2.481 303 V HA 0.406 4.526 4.120 0.000 0.000 0.286 303 V C -0.505 175.586 176.094 -0.004 0.000 1.042 303 V CA -0.823 61.555 62.300 0.130 0.000 0.928 303 V CB 1.650 33.513 31.823 0.067 0.000 0.986 303 V HN 0.591 nan 8.190 nan 0.000 0.462 304 K N 4.961 125.438 120.400 0.128 0.000 2.450 304 K HA 0.576 4.896 4.320 0.000 0.000 0.257 304 K C -1.259 175.276 176.600 -0.108 0.000 0.953 304 K CA -0.526 55.741 56.287 -0.033 0.000 0.844 304 K CB 2.270 34.719 32.500 -0.084 0.000 1.103 304 K HN 0.500 nan 8.250 nan 0.000 0.429 305 L N 3.544 124.619 121.223 -0.248 0.000 2.316 305 L HA 0.293 4.633 4.340 0.000 0.000 0.280 305 L C -0.599 176.104 176.870 -0.279 0.000 1.006 305 L CA -0.724 53.907 54.840 -0.349 0.000 0.836 305 L CB 1.048 42.740 42.059 -0.612 0.000 1.221 305 L HN 0.593 nan 8.230 nan 0.000 0.418 306 N N 3.593 122.177 118.700 -0.193 0.000 2.405 306 N HA 0.022 4.762 4.740 0.000 0.000 0.260 306 N C 0.791 176.184 175.510 -0.194 0.000 1.152 306 N CA -0.093 52.869 53.050 -0.148 0.000 0.948 306 N CB 1.740 40.183 38.487 -0.073 0.000 1.111 306 N HN 0.570 nan 8.380 nan 0.000 0.485 307 V N 1.362 121.144 119.914 -0.219 0.000 3.306 307 V HA 0.076 4.196 4.120 0.000 0.000 0.264 307 V C 1.397 177.464 176.094 -0.045 0.000 1.149 307 V CA 1.054 63.200 62.300 -0.257 0.000 1.143 307 V CB -0.384 31.253 31.823 -0.310 0.000 0.767 307 V HN 0.527 nan 8.190 nan 0.000 0.476 308 E N 1.734 121.917 120.200 -0.029 0.000 2.086 308 E HA -0.058 4.292 4.350 0.000 0.000 0.190 308 E C 2.182 178.788 176.600 0.009 0.000 0.975 308 E CA 1.521 57.925 56.400 0.007 0.000 0.813 308 E CB -0.080 29.623 29.700 0.004 0.000 0.768 308 E HN 0.834 nan 8.360 nan 0.000 0.457 309 T N -1.854 112.697 114.554 -0.005 0.000 3.086 309 T HA 0.028 4.379 4.350 0.000 0.000 0.250 309 T C 0.070 174.774 174.700 0.006 0.000 1.074 309 T CA -0.126 61.977 62.100 0.004 0.000 0.988 309 T CB 0.113 68.982 68.868 0.003 0.000 0.988 309 T HN -0.122 nan 8.240 nan 0.000 0.530 310 D N 2.577 122.976 120.400 -0.002 0.000 2.737 310 D HA -0.119 4.521 4.640 0.000 0.000 0.238 310 D C -0.115 176.176 176.300 -0.014 0.000 1.157 310 D CA 1.532 55.538 54.000 0.011 0.000 0.694 310 D CB -1.604 39.235 40.800 0.064 0.000 1.021 310 D HN 0.812 nan 8.370 nan 0.000 0.420 311 T N -2.938 111.589 114.554 -0.045 0.000 2.893 311 T HA 0.801 5.151 4.350 0.000 0.000 0.293 311 T C -0.372 174.287 174.700 -0.068 0.000 1.027 311 T CA -0.514 61.571 62.100 -0.026 0.000 0.988 311 T CB 2.750 71.622 68.868 0.006 0.000 1.043 311 T HN 0.314 nan 8.240 nan 0.000 0.461 312 A N 1.710 124.504 122.820 -0.045 0.000 2.401 312 A HA 0.847 5.168 4.320 0.000 0.000 0.310 312 A C -0.658 176.955 177.584 0.050 0.000 1.075 312 A CA -0.806 51.192 52.037 -0.065 0.000 0.746 312 A CB 1.680 20.566 19.000 -0.190 0.000 1.277 312 A HN 0.963 nan 8.150 nan 0.000 0.425 313 E N 1.216 121.493 120.200 0.129 0.000 2.293 313 E HA 0.673 5.024 4.350 0.000 0.000 0.270 313 E C -1.701 175.073 176.600 0.290 0.000 0.879 313 E CA -0.518 55.998 56.400 0.194 0.000 0.756 313 E CB 1.644 31.517 29.700 0.289 0.000 1.208 313 E HN 0.602 nan 8.360 nan 0.000 0.428 314 I N 3.358 123.992 120.570 0.106 0.000 2.466 314 I HA 0.524 4.694 4.170 0.000 0.000 0.289 314 I C -0.284 175.719 176.117 -0.190 0.000 1.026 314 I CA -0.716 60.659 61.300 0.125 0.000 1.078 314 I CB 1.831 39.912 38.000 0.135 0.000 1.249 314 I HN 0.315 nan 8.210 nan 0.000 0.429 315 R N 5.038 125.359 120.500 -0.298 0.000 2.771 315 R HA 0.647 4.987 4.340 0.000 0.000 0.274 315 R C -1.099 175.144 176.300 -0.095 0.000 0.987 315 R CA -1.104 54.659 56.100 -0.561 0.000 0.908 315 R CB 2.718 32.133 30.300 -1.475 0.000 1.213 315 R HN 0.472 nan 8.270 nan 0.000 0.468 316 L N 2.414 123.599 121.223 -0.064 0.000 2.461 316 L HA 0.191 4.531 4.340 0.000 0.000 0.272 316 L C 0.601 177.548 176.870 0.128 0.000 1.197 316 L CA 0.232 55.107 54.840 0.059 0.000 0.836 316 L CB 0.253 42.316 42.059 0.006 0.000 1.105 316 L HN 0.437 nan 8.230 nan 0.000 0.477 317 M N 1.831 121.511 119.600 0.134 0.000 2.246 317 M HA -0.036 4.444 4.480 0.000 0.000 0.350 317 M C 0.970 177.282 176.300 0.021 0.000 1.406 317 M CA 0.018 55.340 55.300 0.038 0.000 1.089 317 M CB 0.763 33.327 32.600 -0.060 0.000 1.782 317 M HN 0.767 nan 8.290 nan 0.000 0.457 318 c N 2.436 121.036 118.600 0.001 0.000 2.468 318 c HA -0.013 4.557 4.570 0.000 0.000 0.277 318 c C 1.644 175.726 174.090 -0.013 0.000 1.400 318 c CA 0.492 56.827 56.329 0.010 0.000 1.770 318 c CB -0.491 42.024 42.510 0.008 0.000 1.905 318 c HN 0.886 nan 8.230 nan 0.000 0.519 319 T N 1.181 115.679 114.554 -0.093 0.000 2.946 319 T HA -0.027 4.323 4.350 0.000 0.000 0.311 319 T C 1.298 175.862 174.700 -0.226 0.000 1.063 319 T CA 0.757 62.756 62.100 -0.168 0.000 1.139 319 T CB 0.441 69.151 68.868 -0.263 0.000 0.994 319 T HN 0.775 nan 8.240 nan 0.000 0.547 320 E N 2.239 122.247 120.200 -0.320 0.000 2.333 320 E HA -0.069 4.281 4.350 0.000 0.000 0.198 320 E C 0.394 176.341 176.600 -1.087 0.000 1.007 320 E CA 0.668 56.681 56.400 -0.645 0.000 0.845 320 E CB -0.213 29.267 29.700 -0.366 0.000 0.766 320 E HN 0.524 nan 8.360 nan 0.000 0.507 321 T N 2.470 116.618 114.554 -0.677 0.000 3.688 321 T HA 0.102 4.452 4.350 0.000 0.000 0.307 321 T C -0.938 173.444 174.700 -0.530 0.000 1.382 321 T CA -0.409 61.322 62.100 -0.615 0.000 1.136 321 T CB -0.670 67.877 68.868 -0.536 0.000 1.207 321 T HN 0.086 nan 8.240 nan 0.000 0.854 322 Y N 1.540 121.706 120.300 -0.224 0.000 2.632 322 Y HA 0.121 4.671 4.550 0.000 0.000 0.329 322 Y C 1.259 177.036 175.900 -0.205 0.000 1.174 322 Y CA -1.155 56.833 58.100 -0.188 0.000 1.469 322 Y CB 0.026 38.410 38.460 -0.126 0.000 1.242 322 Y HN 0.453 nan 8.280 nan 0.000 0.540 323 L N 1.269 122.465 121.223 -0.045 0.000 2.567 323 L HA 0.109 4.449 4.340 0.000 0.000 0.225 323 L C 0.643 177.503 176.870 -0.017 0.000 1.119 323 L CA 0.126 54.914 54.840 -0.086 0.000 0.871 323 L CB 0.001 41.994 42.059 -0.109 0.000 1.036 323 L HN 0.571 nan 8.230 nan 0.000 0.459 324 D N 0.029 120.429 120.400 0.000 0.000 2.383 324 D HA 0.260 4.900 4.640 0.000 0.000 0.248 324 D C -0.381 175.913 176.300 -0.011 0.000 1.170 324 D CA 0.326 54.322 54.000 -0.007 0.000 0.977 324 D CB 1.302 42.088 40.800 -0.023 0.000 1.120 324 D HN -0.183 nan 8.370 nan 0.000 0.481 325 T N 2.160 116.701 114.554 -0.023 0.000 3.031 325 T HA 0.422 4.772 4.350 0.000 0.000 0.305 325 T C -2.568 172.099 174.700 -0.055 0.000 0.985 325 T CA -1.058 61.021 62.100 -0.036 0.000 1.008 325 T CB 2.049 70.892 68.868 -0.041 0.000 1.005 325 T HN 0.178 nan 8.240 nan 0.000 0.444 326 P HA 0.622 nan 4.420 nan 0.000 0.276 326 P C -0.669 176.604 177.300 -0.046 0.000 1.261 326 P CA -0.797 62.271 63.100 -0.053 0.000 0.800 326 P CB 0.691 32.356 31.700 -0.058 0.000 1.066 327 R N -0.960 119.522 120.500 -0.030 0.000 2.663 327 R HA 0.619 4.959 4.340 0.000 0.000 0.267 327 R C -3.091 173.211 176.300 0.003 0.000 1.038 327 R CA -1.871 54.219 56.100 -0.017 0.000 0.886 327 R CB 0.698 31.020 30.300 0.037 0.000 1.249 327 R HN 0.173 nan 8.270 nan 0.000 0.463 328 P HA 0.153 nan 4.420 nan 0.000 0.293 328 P C -0.889 176.476 177.300 0.110 0.000 1.304 328 P CA -0.353 62.767 63.100 0.033 0.000 0.767 328 P CB 0.314 32.010 31.700 -0.007 0.000 1.247 329 D N 0.109 120.559 120.400 0.084 0.000 2.506 329 D HA 0.007 4.647 4.640 0.000 0.000 0.234 329 D C -0.084 176.294 176.300 0.130 0.000 1.143 329 D CA 0.647 54.693 54.000 0.077 0.000 0.871 329 D CB -0.344 40.481 40.800 0.042 0.000 1.190 329 D HN 0.233 nan 8.370 nan 0.000 0.459 330 D N 0.580 120.974 120.400 -0.010 0.000 2.586 330 D HA 0.231 4.871 4.640 0.000 0.000 0.234 330 D C 1.626 177.853 176.300 -0.121 0.000 1.132 330 D CA 1.270 55.134 54.000 -0.226 0.000 0.860 330 D CB 0.386 41.036 40.800 -0.249 0.000 1.159 330 D HN 0.621 nan 8.370 nan 0.000 0.490 331 G N 1.841 110.540 108.800 -0.168 0.000 2.205 331 G HA2 -0.371 3.589 3.960 0.000 0.000 0.261 331 G HA3 -0.371 3.589 3.960 0.000 0.000 0.261 331 G C 1.222 176.200 174.900 0.130 0.000 0.980 331 G CA 0.874 45.972 45.100 -0.004 0.000 0.632 331 G HN 0.652 nan 8.290 nan 0.000 0.533 332 S N -0.363 115.455 115.700 0.197 0.000 2.481 332 S HA 0.289 4.759 4.470 0.000 0.000 0.231 332 S C 1.161 175.812 174.600 0.084 0.000 0.996 332 S CA 0.555 58.825 58.200 0.117 0.000 0.942 332 S CB -0.089 63.167 63.200 0.094 0.000 0.768 332 S HN 0.607 nan 8.310 nan 0.000 0.520 333 I N 4.051 124.693 120.570 0.119 0.000 2.421 333 I HA 0.134 4.304 4.170 0.000 0.000 0.291 333 I C 0.809 176.943 176.117 0.027 0.000 1.089 333 I CA -0.347 60.947 61.300 -0.010 0.000 1.354 333 I CB 0.366 38.249 38.000 -0.195 0.000 1.413 333 I HN 0.239 nan 8.210 nan 0.000 0.513 334 T N 2.738 117.294 114.554 0.002 0.000 2.849 334 T HA 0.725 5.075 4.350 0.000 0.000 0.284 334 T C 0.467 175.165 174.700 -0.004 0.000 1.004 334 T CA -0.005 62.098 62.100 0.005 0.000 1.021 334 T CB 1.730 70.597 68.868 -0.002 0.000 1.013 334 T HN 1.058 nan 8.240 nan 0.000 0.527 335 G N 1.558 110.356 108.800 -0.003 0.000 2.710 335 G HA2 0.091 4.051 3.960 0.000 0.000 0.668 335 G HA3 0.091 4.051 3.960 0.000 0.000 0.668 335 G C -2.632 172.265 174.900 -0.006 0.000 1.320 335 G CA -0.576 44.518 45.100 -0.009 0.000 0.860 335 G HN 0.880 nan 8.290 nan 0.000 0.538 336 P HA 0.273 nan 4.420 nan 0.000 0.275 336 P C 1.447 178.741 177.300 -0.010 0.000 1.270 336 P CA 0.174 63.267 63.100 -0.010 0.000 0.791 336 P CB 0.126 31.816 31.700 -0.018 0.000 1.089 337 c N -0.310 118.285 118.600 -0.008 0.000 2.403 337 c HA -0.106 4.464 4.570 0.000 0.000 0.282 337 c C 2.244 176.319 174.090 -0.024 0.000 1.297 337 c CA 1.110 57.437 56.329 -0.004 0.000 1.785 337 c CB -1.505 41.007 42.510 0.002 0.000 1.963 337 c HN 0.642 nan 8.230 nan 0.000 0.507 338 E N 0.849 121.024 120.200 -0.043 0.000 2.502 338 E HA 0.031 4.381 4.350 0.000 0.000 0.194 338 E C 0.472 177.038 176.600 -0.057 0.000 1.062 338 E CA 0.244 56.607 56.400 -0.062 0.000 0.867 338 E CB -0.265 29.389 29.700 -0.077 0.000 0.888 338 E HN 0.429 nan 8.360 nan 0.000 0.510 339 S N 2.359 118.030 115.700 -0.048 0.000 2.531 339 S HA 0.088 4.558 4.470 0.000 0.000 0.279 339 S C 0.975 175.533 174.600 -0.070 0.000 1.305 339 S CA -0.586 57.582 58.200 -0.053 0.000 1.058 339 S CB 0.822 63.996 63.200 -0.044 0.000 0.899 339 S HN 0.181 nan 8.310 nan 0.000 0.493 340 N N 3.216 121.875 118.700 -0.067 0.000 2.013 340 N HA -0.100 4.640 4.740 0.000 0.000 0.195 340 N C 1.848 177.282 175.510 -0.127 0.000 1.051 340 N CA 1.739 54.747 53.050 -0.071 0.000 0.851 340 N CB -0.721 37.749 38.487 -0.027 0.000 1.044 340 N HN 0.692 nan 8.380 nan 0.000 0.422 341 G N 0.048 108.771 108.800 -0.129 0.000 2.615 341 G HA2 0.010 3.970 3.960 0.000 0.000 0.213 341 G HA3 0.010 3.970 3.960 0.000 0.000 0.213 341 G C 0.131 174.986 174.900 -0.076 0.000 1.215 341 G CA 0.182 45.235 45.100 -0.079 0.000 0.843 341 G HN 0.175 nan 8.290 nan 0.000 0.571 342 D N -0.684 119.655 120.400 -0.102 0.000 2.326 342 D HA 0.432 5.072 4.640 0.000 0.000 0.248 342 D C 0.075 176.316 176.300 -0.099 0.000 1.001 342 D CA -0.555 53.396 54.000 -0.082 0.000 0.961 342 D CB 1.490 42.252 40.800 -0.064 0.000 1.183 342 D HN 0.117 nan 8.370 nan 0.000 0.502 343 K N -0.262 120.093 120.400 -0.075 0.000 3.020 343 K HA -0.185 4.135 4.320 0.000 0.000 0.266 343 K C 1.043 177.588 176.600 -0.093 0.000 1.067 343 K CA 0.613 56.854 56.287 -0.077 0.000 0.780 343 K CB -1.169 31.290 32.500 -0.069 0.000 1.220 343 K HN 0.603 nan 8.250 nan 0.000 0.483 344 G N 0.487 109.230 108.800 -0.096 0.000 2.712 344 G HA2 -0.054 3.907 3.960 0.000 0.000 0.212 344 G HA3 -0.054 3.907 3.960 0.000 0.000 0.212 344 G C 0.329 175.142 174.900 -0.145 0.000 1.142 344 G CA 0.407 45.441 45.100 -0.110 0.000 0.789 344 G HN 0.431 nan 8.290 nan 0.000 0.535 345 S N 0.143 115.758 115.700 -0.142 0.000 2.564 345 S HA 0.544 5.014 4.470 0.000 0.000 0.278 345 S C 0.647 175.165 174.600 -0.136 0.000 1.333 345 S CA 0.185 58.283 58.200 -0.169 0.000 1.048 345 S CB 1.115 64.232 63.200 -0.139 0.000 0.900 345 S HN 1.682 nan 8.310 nan 0.000 0.505 346 G N 1.308 110.021 108.800 -0.145 0.000 2.795 346 G HA2 0.445 4.405 3.960 0.000 0.000 0.664 346 G HA3 0.445 4.405 3.960 0.000 0.000 0.664 346 G C -0.085 174.753 174.900 -0.103 0.000 1.381 346 G CA -0.336 44.701 45.100 -0.104 0.000 0.853 346 G HN 2.298 nan 8.290 nan 0.000 0.545 347 G N -1.507 107.254 108.800 -0.065 0.000 2.322 347 G HA2 0.682 4.642 3.960 0.000 0.000 0.295 347 G HA3 0.682 4.642 3.960 0.000 0.000 0.295 347 G C -1.499 173.399 174.900 -0.003 0.000 1.369 347 G CA 0.191 45.262 45.100 -0.048 0.000 0.821 347 G HN 1.918 nan 8.290 nan 0.000 0.536 348 I N -0.340 120.229 120.570 -0.001 0.000 2.787 348 I HA 0.477 4.647 4.170 0.000 0.000 0.294 348 I C -0.345 175.713 176.117 -0.099 0.000 1.365 348 I CA -0.941 60.377 61.300 0.030 0.000 1.029 348 I CB 2.132 40.174 38.000 0.070 0.000 1.313 348 I HN 0.630 nan 8.210 nan 0.000 0.431 349 K N 4.061 124.209 120.400 -0.420 0.000 2.448 349 K HA 0.446 4.766 4.320 0.000 0.000 0.278 349 K C -0.309 176.245 176.600 -0.076 0.000 1.009 349 K CA 0.190 56.237 56.287 -0.401 0.000 0.995 349 K CB 0.777 32.763 32.500 -0.856 0.000 0.917 349 K HN 0.769 nan 8.250 nan 0.000 0.481 350 G N 1.595 110.415 108.800 0.034 0.000 2.524 350 G HA2 0.514 4.474 3.960 0.000 0.000 0.310 350 G HA3 0.514 4.474 3.960 0.000 0.000 0.310 350 G C -0.610 174.409 174.900 0.199 0.000 1.279 350 G CA -0.922 44.255 45.100 0.127 0.000 0.974 350 G HN 0.719 nan 8.290 nan 0.000 0.484 351 G N -0.802 108.126 108.800 0.212 0.000 2.442 351 G HA2 0.509 4.469 3.960 0.000 0.000 0.249 351 G HA3 0.509 4.469 3.960 0.000 0.000 0.249 351 G C -1.228 173.857 174.900 0.309 0.000 1.263 351 G CA -0.115 45.117 45.100 0.221 0.000 0.846 351 G HN 0.774 nan 8.290 nan 0.000 0.555 352 F N 2.290 122.271 119.950 0.050 0.000 2.623 352 F HA 0.584 5.111 4.527 0.000 0.000 0.323 352 F C -1.438 174.300 175.800 -0.104 0.000 1.158 352 F CA -1.169 56.776 58.000 -0.090 0.000 1.030 352 F CB 1.589 40.563 39.000 -0.044 0.000 1.280 352 F HN 0.577 nan 8.300 nan 0.000 0.474 353 V N 5.403 124.913 119.914 -0.673 0.000 3.012 353 V HA 0.506 4.626 4.120 0.000 0.000 0.307 353 V C -1.514 174.199 176.094 -0.634 0.000 1.166 353 V CA -0.550 61.399 62.300 -0.584 0.000 0.974 353 V CB 2.411 34.150 31.823 -0.140 0.000 1.040 353 V HN 0.864 nan 8.190 nan 0.000 0.428 354 H N 3.173 122.071 119.070 -0.285 0.000 2.473 354 H HA 0.531 5.087 4.556 0.000 0.000 0.327 354 H C -0.247 175.128 175.328 0.077 0.000 1.105 354 H CA -0.115 55.878 56.048 -0.092 0.000 1.280 354 H CB 1.320 31.030 29.762 -0.086 0.000 1.450 354 H HN 0.610 nan 8.280 nan 0.000 0.492 355 Q N 3.392 123.379 119.800 0.312 0.000 2.425 355 Q HA 0.278 4.618 4.340 0.000 0.000 0.254 355 Q C -0.814 175.334 176.000 0.248 0.000 1.032 355 Q CA -0.873 55.108 55.803 0.297 0.000 0.798 355 Q CB 0.421 29.460 28.738 0.503 0.000 1.210 355 Q HN 0.619 nan 8.270 nan 0.000 0.491 356 R N 3.796 124.402 120.500 0.177 0.000 2.216 356 R HA 0.371 4.711 4.340 0.000 0.000 0.332 356 R C -0.418 175.953 176.300 0.118 0.000 1.056 356 R CA 0.203 56.384 56.100 0.134 0.000 0.901 356 R CB 0.809 31.161 30.300 0.087 0.000 1.039 356 R HN 0.515 nan 8.270 nan 0.000 0.456 357 M N 0.855 120.530 119.600 0.125 0.000 2.762 357 M HA 0.371 4.851 4.480 0.000 0.000 0.306 357 M C 1.214 177.554 176.300 0.067 0.000 1.223 357 M CA -0.510 54.848 55.300 0.098 0.000 0.896 357 M CB 1.716 34.386 32.600 0.118 0.000 1.684 357 M HN 0.666 nan 8.290 nan 0.000 0.491 358 A N 0.174 123.022 122.820 0.047 0.000 1.863 358 A HA -0.154 4.166 4.320 0.000 0.000 0.218 358 A C 1.694 179.297 177.584 0.032 0.000 1.233 358 A CA 2.494 54.549 52.037 0.030 0.000 0.655 358 A CB -0.836 18.176 19.000 0.021 0.000 0.839 358 A HN 0.737 nan 8.150 nan 0.000 0.454 359 S N -1.146 114.574 115.700 0.033 0.000 2.664 359 S HA 0.336 4.806 4.470 0.000 0.000 0.245 359 S C 0.052 174.679 174.600 0.045 0.000 1.019 359 S CA -0.284 57.935 58.200 0.031 0.000 0.996 359 S CB 0.004 63.216 63.200 0.019 0.000 0.878 359 S HN 0.531 nan 8.310 nan 0.000 0.493 360 K N 1.216 121.657 120.400 0.069 0.000 2.502 360 K HA 0.569 4.889 4.320 0.000 0.000 0.257 360 K C -1.918 174.774 176.600 0.153 0.000 0.938 360 K CA -0.658 55.693 56.287 0.108 0.000 0.819 360 K CB 1.957 34.520 32.500 0.106 0.000 1.333 360 K HN 0.157 nan 8.250 nan 0.000 0.434 361 I N 1.808 122.485 120.570 0.179 0.000 2.436 361 I HA 0.456 4.626 4.170 0.000 0.000 0.289 361 I C -0.364 175.869 176.117 0.194 0.000 1.010 361 I CA -0.436 60.980 61.300 0.192 0.000 1.098 361 I CB 1.639 39.731 38.000 0.152 0.000 1.266 361 I HN 0.721 nan 8.210 nan 0.000 0.434 362 G N 6.833 115.718 108.800 0.142 0.000 2.325 362 G HA2 0.482 4.442 3.960 0.000 0.000 0.298 362 G HA3 0.482 4.442 3.960 0.000 0.000 0.298 362 G C -0.678 174.096 174.900 -0.212 0.000 1.134 362 G CA -0.601 44.308 45.100 -0.318 0.000 0.876 362 G HN 0.616 nan 8.290 nan 0.000 0.452 363 R N 1.627 121.904 120.500 -0.372 0.000 2.265 363 R HA 0.289 4.629 4.340 0.000 0.000 0.328 363 R C -1.195 174.775 176.300 -0.549 0.000 0.969 363 R CA -0.489 55.438 56.100 -0.289 0.000 0.832 363 R CB 1.529 31.843 30.300 0.023 0.000 1.139 363 R HN 0.557 nan 8.270 nan 0.000 0.457 364 W N 2.984 123.995 121.300 -0.483 0.000 2.469 364 W HA 0.402 5.062 4.660 0.000 0.000 0.320 364 W C -0.410 175.851 176.519 -0.430 0.000 1.086 364 W CA -0.190 56.913 57.345 -0.403 0.000 1.211 364 W CB 0.864 30.054 29.460 -0.450 0.000 1.298 364 W HN 0.427 nan 8.180 nan 0.000 0.525 365 Y N 0.853 121.272 120.300 0.198 0.000 2.581 365 Y HA 0.569 5.119 4.550 0.000 0.000 0.345 365 Y C 0.154 176.155 175.900 0.170 0.000 1.036 365 Y CA -1.315 56.906 58.100 0.202 0.000 1.042 365 Y CB 2.242 40.782 38.460 0.133 0.000 1.289 365 Y HN 0.311 nan 8.280 nan 0.000 0.471 366 S N 1.809 117.701 115.700 0.321 0.000 2.542 366 S HA 0.949 5.419 4.470 0.000 0.000 0.293 366 S C -1.046 173.684 174.600 0.216 0.000 1.089 366 S CA -1.002 57.346 58.200 0.247 0.000 0.961 366 S CB 2.533 65.803 63.200 0.118 0.000 1.062 366 S HN 0.856 nan 8.310 nan 0.000 0.483 367 R N -0.402 120.230 120.500 0.220 0.000 2.739 367 R HA 0.660 5.000 4.340 0.000 0.000 0.271 367 R C -0.682 175.699 176.300 0.134 0.000 1.010 367 R CA -0.804 55.373 56.100 0.128 0.000 0.897 367 R CB 0.607 30.919 30.300 0.020 0.000 1.236 367 R HN 0.716 nan 8.270 nan 0.000 0.466 368 T N -0.381 114.224 114.554 0.084 0.000 2.900 368 T HA 0.080 4.430 4.350 0.000 0.000 0.307 368 T C 1.040 175.784 174.700 0.073 0.000 1.065 368 T CA -0.526 61.615 62.100 0.069 0.000 1.105 368 T CB 0.563 69.448 68.868 0.029 0.000 0.979 368 T HN 0.569 nan 8.240 nan 0.000 0.544 369 M N 1.578 121.216 119.600 0.064 0.000 2.254 369 M HA 0.158 4.639 4.480 0.000 0.000 0.265 369 M C 1.389 177.715 176.300 0.042 0.000 1.066 369 M CA 0.736 56.072 55.300 0.060 0.000 1.123 369 M CB -0.715 31.912 32.600 0.044 0.000 1.388 369 M HN 0.813 nan 8.290 nan 0.000 0.425 370 S N -0.249 115.466 115.700 0.026 0.000 2.562 370 S HA 0.181 4.651 4.470 0.000 0.000 0.275 370 S C 1.031 175.633 174.600 0.003 0.000 1.281 370 S CA -0.441 57.766 58.200 0.011 0.000 1.045 370 S CB 0.846 64.046 63.200 -0.001 0.000 0.962 370 S HN 0.314 nan 8.310 nan 0.000 0.503 371 K N 2.135 122.537 120.400 0.002 0.000 2.217 371 K HA 0.001 4.321 4.320 0.000 0.000 0.202 371 K C 1.159 177.749 176.600 -0.017 0.000 1.051 371 K CA 1.377 57.664 56.287 -0.000 0.000 0.952 371 K CB 0.029 32.533 32.500 0.007 0.000 0.736 371 K HN 0.639 nan 8.250 nan 0.000 0.453 372 T N -0.154 114.384 114.554 -0.025 0.000 2.987 372 T HA 0.116 4.466 4.350 0.000 0.000 0.248 372 T C 0.291 174.953 174.700 -0.063 0.000 0.997 372 T CA 0.126 62.201 62.100 -0.041 0.000 1.013 372 T CB 0.538 69.386 68.868 -0.032 0.000 1.077 372 T HN 0.008 nan 8.240 nan 0.000 0.483 373 K N 1.199 121.563 120.400 -0.060 0.000 2.211 373 K HA 0.533 4.853 4.320 0.000 0.000 0.237 373 K C -0.231 176.295 176.600 -0.125 0.000 1.002 373 K CA -0.851 55.381 56.287 -0.092 0.000 0.885 373 K CB 1.489 33.956 32.500 -0.054 0.000 1.136 373 K HN -0.113 nan 8.250 nan 0.000 0.448 374 R N 1.342 121.705 120.500 -0.228 0.000 4.680 374 R HA 0.211 4.551 4.340 0.000 0.000 0.222 374 R C -0.513 175.731 176.300 -0.093 0.000 1.803 374 R CA -0.057 55.850 56.100 -0.322 0.000 1.560 374 R CB -0.048 29.652 30.300 -0.999 0.000 1.412 374 R HN 0.246 nan 8.270 nan 0.000 0.815 375 M N 0.472 120.066 119.600 -0.011 0.000 2.321 375 M HA 0.386 4.866 4.480 0.000 0.000 0.315 375 M C 0.477 176.808 176.300 0.051 0.000 1.052 375 M CA -0.527 54.804 55.300 0.050 0.000 0.936 375 M CB 1.564 34.185 32.600 0.035 0.000 1.639 375 M HN 0.524 nan 8.290 nan 0.000 0.433 376 G N 2.868 111.709 108.800 0.068 0.000 2.795 376 G HA2 0.033 3.993 3.960 0.000 0.000 0.664 376 G HA3 0.033 3.993 3.960 0.000 0.000 0.664 376 G C -1.253 173.684 174.900 0.062 0.000 1.381 376 G CA -0.640 44.493 45.100 0.054 0.000 0.853 376 G HN 0.741 nan 8.290 nan 0.000 0.545 377 M N 0.280 119.903 119.600 0.039 0.000 2.307 377 M HA 0.627 5.107 4.480 0.000 0.000 0.279 377 M C -0.030 176.262 176.300 -0.012 0.000 1.080 377 M CA 0.543 55.865 55.300 0.036 0.000 0.964 377 M CB 1.555 34.174 32.600 0.031 0.000 1.825 377 M HN 1.921 nan 8.290 nan 0.000 0.489 378 G N 2.819 111.644 108.800 0.041 0.000 2.441 378 G HA2 0.715 4.675 3.960 0.000 0.000 0.334 378 G HA3 0.715 4.675 3.960 0.000 0.000 0.334 378 G C -2.118 172.728 174.900 -0.090 0.000 1.161 378 G CA -0.620 44.445 45.100 -0.059 0.000 0.935 378 G HN 0.722 nan 8.290 nan 0.000 0.488 379 L N 0.471 121.512 121.223 -0.303 0.000 2.329 379 L HA 0.747 5.088 4.340 0.000 0.000 0.279 379 L C -1.460 175.188 176.870 -0.370 0.000 1.014 379 L CA -0.982 53.739 54.840 -0.198 0.000 0.814 379 L CB 1.234 43.183 42.059 -0.182 0.000 1.257 379 L HN 0.508 nan 8.230 nan 0.000 0.424 380 Y N 3.205 123.530 120.300 0.040 0.000 2.545 380 Y HA 0.758 5.308 4.550 0.000 0.000 0.348 380 Y C -0.596 175.266 175.900 -0.063 0.000 1.002 380 Y CA -0.720 57.383 58.100 0.006 0.000 1.039 380 Y CB 2.357 40.827 38.460 0.017 0.000 1.271 380 Y HN 0.402 nan 8.280 nan 0.000 0.467 381 V N 2.728 122.583 119.914 -0.098 0.000 2.971 381 V HA 0.694 4.814 4.120 0.000 0.000 0.309 381 V C -1.681 174.212 176.094 -0.336 0.000 1.130 381 V CA -0.768 61.212 62.300 -0.533 0.000 0.964 381 V CB 2.205 33.194 31.823 -1.391 0.000 1.029 381 V HN 0.803 nan 8.190 nan 0.000 0.427 382 K N 3.898 124.060 120.400 -0.397 0.000 2.523 382 K HA 0.570 4.890 4.320 0.000 0.000 0.257 382 K C -2.163 174.237 176.600 -0.332 0.000 0.932 382 K CA -0.604 55.546 56.287 -0.228 0.000 0.812 382 K CB 2.077 34.539 32.500 -0.063 0.000 1.326 382 K HN 0.688 nan 8.250 nan 0.000 0.433 383 Y N 2.739 122.984 120.300 -0.092 0.000 2.342 383 Y HA 0.211 4.761 4.550 0.000 0.000 0.334 383 Y C 0.455 176.343 175.900 -0.019 0.000 1.067 383 Y CA 0.105 58.174 58.100 -0.051 0.000 1.128 383 Y CB 1.091 39.524 38.460 -0.044 0.000 1.200 383 Y HN 0.798 nan 8.280 nan 0.000 0.464 384 D N 0.432 120.914 120.400 0.137 0.000 3.582 384 D HA -0.164 4.476 4.640 0.000 0.000 0.258 384 D C 0.614 176.934 176.300 0.033 0.000 1.930 384 D CA 1.680 55.729 54.000 0.083 0.000 1.144 384 D CB -0.842 40.007 40.800 0.081 0.000 0.858 384 D HN 1.102 nan 8.370 nan 0.000 1.045 385 G N -0.004 108.804 108.800 0.014 0.000 2.750 385 G HA2 0.058 4.018 3.960 0.000 0.000 0.228 385 G HA3 0.058 4.018 3.960 0.000 0.000 0.228 385 G C -0.985 173.886 174.900 -0.049 0.000 1.367 385 G CA 0.576 45.667 45.100 -0.015 0.000 0.871 385 G HN 0.885 nan 8.290 nan 0.000 0.560 386 D N -0.034 120.322 120.400 -0.073 0.000 2.549 386 D HA 0.603 5.243 4.640 0.000 0.000 0.251 386 D C -1.339 174.853 176.300 -0.180 0.000 1.153 386 D CA -2.152 51.770 54.000 -0.129 0.000 0.861 386 D CB 1.800 42.564 40.800 -0.060 0.000 1.207 386 D HN -0.002 nan 8.370 nan 0.000 0.543 387 P HA -0.027 nan 4.420 nan 0.000 0.222 387 P C 0.990 178.165 177.300 -0.209 0.000 1.147 387 P CA 0.581 63.403 63.100 -0.463 0.000 0.790 387 P CB 0.165 31.202 31.700 -1.105 0.000 0.780 388 W N -0.114 121.038 121.300 -0.246 0.000 2.476 388 W HA 0.032 4.692 4.660 0.000 0.000 0.281 388 W C 1.953 178.417 176.519 -0.092 0.000 1.230 388 W CA 1.925 59.191 57.345 -0.131 0.000 1.287 388 W CB -1.697 27.727 29.460 -0.060 0.000 1.108 388 W HN 0.126 nan 8.180 nan 0.000 0.567 389 T N -4.407 110.226 114.554 0.132 0.000 2.975 389 T HA 0.109 4.459 4.350 0.000 0.000 0.257 389 T C -0.175 174.532 174.700 0.011 0.000 1.003 389 T CA -0.175 61.965 62.100 0.066 0.000 0.932 389 T CB 0.007 68.918 68.868 0.071 0.000 1.087 389 T HN -0.323 nan 8.240 nan 0.000 0.512 390 D N 2.772 123.159 120.400 -0.021 0.000 2.338 390 D HA 0.327 4.967 4.640 0.000 0.000 0.255 390 D C 1.148 177.413 176.300 -0.057 0.000 1.237 390 D CA 0.072 54.045 54.000 -0.045 0.000 0.883 390 D CB 1.371 42.130 40.800 -0.068 0.000 1.087 390 D HN 0.386 nan 8.370 nan 0.000 0.485 391 S N 1.192 116.865 115.700 -0.045 0.000 2.524 391 S HA -0.007 4.463 4.470 0.000 0.000 0.216 391 S C 0.595 175.148 174.600 -0.079 0.000 0.987 391 S CA -0.432 57.736 58.200 -0.053 0.000 0.909 391 S CB 0.175 63.358 63.200 -0.028 0.000 0.781 391 S HN 0.279 nan 8.310 nan 0.000 0.521 392 D N 3.068 123.425 120.400 -0.072 0.000 2.478 392 D HA 0.411 5.051 4.640 0.000 0.000 0.234 392 D C 0.438 176.671 176.300 -0.111 0.000 1.154 392 D CA 0.541 54.495 54.000 -0.076 0.000 0.874 392 D CB 0.635 41.402 40.800 -0.054 0.000 1.198 392 D HN 0.475 nan 8.370 nan 0.000 0.455 393 A N 2.083 124.838 122.820 -0.109 0.000 2.483 393 A HA 0.183 4.503 4.320 0.000 0.000 0.238 393 A C -0.085 177.438 177.584 -0.103 0.000 1.070 393 A CA -0.344 51.614 52.037 -0.132 0.000 0.770 393 A CB 0.151 19.092 19.000 -0.099 0.000 1.008 393 A HN 0.414 nan 8.150 nan 0.000 0.497 394 L N 1.356 122.501 121.223 -0.131 0.000 2.397 394 L HA 0.442 4.782 4.340 0.000 0.000 0.271 394 L C 0.953 177.875 176.870 0.087 0.000 1.148 394 L CA 0.537 55.346 54.840 -0.052 0.000 0.825 394 L CB 0.799 42.786 42.059 -0.121 0.000 1.117 394 L HN 0.776 nan 8.230 nan 0.000 0.456 395 A N 3.607 126.472 122.820 0.075 0.000 2.366 395 A HA 0.438 4.758 4.320 0.000 0.000 0.272 395 A C -0.457 177.171 177.584 0.074 0.000 1.135 395 A CA -0.507 51.570 52.037 0.067 0.000 0.804 395 A CB 0.118 19.127 19.000 0.014 0.000 1.064 395 A HN 0.602 nan 8.150 nan 0.000 0.499 396 L N 3.474 124.704 121.223 0.011 0.000 2.433 396 L HA 0.263 4.603 4.340 0.000 0.000 0.275 396 L C 1.278 178.035 176.870 -0.188 0.000 1.128 396 L CA 0.968 55.636 54.840 -0.287 0.000 0.875 396 L CB 0.836 42.767 42.059 -0.213 0.000 1.171 396 L HN 0.740 nan 8.230 nan 0.000 0.463 397 S N 3.011 118.579 115.700 -0.220 0.000 2.427 397 S HA 0.529 4.999 4.470 0.000 0.000 0.224 397 S C 0.565 175.149 174.600 -0.027 0.000 1.047 397 S CA 0.457 58.640 58.200 -0.028 0.000 0.953 397 S CB -0.058 63.218 63.200 0.127 0.000 0.824 397 S HN 1.014 nan 8.310 nan 0.000 0.502 398 G N -0.268 108.458 108.800 -0.123 0.000 2.356 398 G HA2 0.412 4.372 3.960 0.000 0.000 0.294 398 G HA3 0.412 4.372 3.960 0.000 0.000 0.294 398 G C -1.893 172.922 174.900 -0.143 0.000 1.423 398 G CA -0.474 44.576 45.100 -0.084 0.000 0.806 398 G HN 0.217 nan 8.290 nan 0.000 0.527 399 V N 1.929 121.795 119.914 -0.080 0.000 2.334 399 V HA 0.268 4.388 4.120 0.000 0.000 0.267 399 V C 1.263 177.296 176.094 -0.102 0.000 1.040 399 V CA -0.146 62.103 62.300 -0.085 0.000 0.866 399 V CB 0.867 32.673 31.823 -0.030 0.000 1.019 399 V HN 0.775 nan 8.190 nan 0.000 0.468 400 M N 3.702 123.159 119.600 -0.239 0.000 2.236 400 M HA 0.097 4.577 4.480 0.000 0.000 0.266 400 M C 0.124 176.361 176.300 -0.105 0.000 1.070 400 M CA 1.361 56.384 55.300 -0.461 0.000 1.137 400 M CB 0.321 32.406 32.600 -0.859 0.000 1.378 400 M HN 0.444 nan 8.290 nan 0.000 0.426 401 V N 0.661 120.542 119.914 -0.056 0.000 2.577 401 V HA 0.245 4.365 4.120 0.000 0.000 0.303 401 V C -0.013 176.087 176.094 0.010 0.000 1.042 401 V CA -1.086 61.223 62.300 0.014 0.000 0.872 401 V CB 1.724 33.573 31.823 0.043 0.000 0.998 401 V HN 0.367 nan 8.190 nan 0.000 0.423 402 S N 4.293 119.999 115.700 0.010 0.000 2.608 402 S HA 0.281 4.751 4.470 0.000 0.000 0.261 402 S C 1.038 175.651 174.600 0.022 0.000 1.314 402 S CA -0.220 57.986 58.200 0.010 0.000 0.992 402 S CB 0.696 63.897 63.200 0.001 0.000 0.935 402 S HN 0.728 nan 8.310 nan 0.000 0.564 403 M N 0.378 119.990 119.600 0.021 0.000 2.446 403 M HA 0.028 4.508 4.480 0.000 0.000 0.263 403 M C 1.195 177.512 176.300 0.028 0.000 1.066 403 M CA 1.524 56.840 55.300 0.026 0.000 1.087 403 M CB -0.747 31.866 32.600 0.022 0.000 1.406 403 M HN 0.800 nan 8.290 nan 0.000 0.459 404 E N 0.049 120.263 120.200 0.023 0.000 2.478 404 E HA 0.089 4.439 4.350 0.000 0.000 0.194 404 E C -0.105 176.514 176.600 0.032 0.000 1.045 404 E CA 0.330 56.744 56.400 0.023 0.000 0.868 404 E CB 0.222 29.930 29.700 0.013 0.000 0.885 404 E HN 0.394 nan 8.360 nan 0.000 0.505 405 E N 0.577 120.800 120.200 0.039 0.000 2.244 405 E HA 0.289 4.639 4.350 0.000 0.000 0.266 405 E C -2.497 174.152 176.600 0.082 0.000 0.914 405 E CA -2.550 53.879 56.400 0.049 0.000 0.794 405 E CB 1.511 31.233 29.700 0.036 0.000 1.210 405 E HN -0.088 nan 8.360 nan 0.000 0.414 406 P HA 0.194 nan 4.420 nan 0.000 0.276 406 P C -0.413 177.029 177.300 0.237 0.000 1.230 406 P CA -0.341 62.882 63.100 0.205 0.000 0.776 406 P CB 0.745 32.535 31.700 0.151 0.000 0.888 407 G N 2.264 111.257 108.800 0.322 0.000 3.003 407 G HA2 0.396 4.356 3.960 0.000 0.000 0.293 407 G HA3 0.396 4.356 3.960 0.000 0.000 0.293 407 G C -0.943 174.167 174.900 0.349 0.000 1.553 407 G CA -0.392 44.875 45.100 0.279 0.000 1.078 407 G HN 0.342 nan 8.290 nan 0.000 0.550 408 W N 0.929 122.291 121.300 0.104 0.000 2.398 408 W HA 0.516 5.176 4.660 0.000 0.000 0.645 408 W C 0.307 177.017 176.519 0.319 0.000 1.805 408 W CA -0.567 56.872 57.345 0.158 0.000 0.942 408 W CB -0.457 29.033 29.460 0.049 0.000 3.378 408 W HN 0.306 nan 8.180 nan 0.000 0.713 409 Y N 1.634 122.197 120.300 0.437 0.000 2.550 409 Y HA 0.265 4.815 4.550 0.000 0.000 0.343 409 Y C 0.743 176.857 175.900 0.357 0.000 1.245 409 Y CA -0.882 57.431 58.100 0.354 0.000 1.462 409 Y CB -0.229 38.460 38.460 0.382 0.000 1.340 409 Y HN 0.016 nan 8.280 nan 0.000 0.604 410 S N 2.899 118.865 115.700 0.444 0.000 2.569 410 S HA 0.902 5.372 4.470 0.000 0.000 0.280 410 S C -1.211 173.604 174.600 0.359 0.000 1.111 410 S CA -0.868 57.516 58.200 0.307 0.000 0.887 410 S CB 2.114 65.408 63.200 0.156 0.000 1.095 410 S HN 0.460 nan 8.310 nan 0.000 0.476 411 F N -1.451 118.676 119.950 0.294 0.000 2.662 411 F HA 0.948 5.475 4.527 0.000 0.000 0.312 411 F C -0.107 175.890 175.800 0.328 0.000 1.113 411 F CA -1.006 57.170 58.000 0.293 0.000 0.951 411 F CB 0.955 40.154 39.000 0.332 0.000 1.344 411 F HN 0.882 nan 8.300 nan 0.000 0.462 412 G N 0.610 109.671 108.800 0.435 0.000 2.400 412 G HA2 0.723 4.684 3.960 0.000 0.000 0.333 412 G HA3 0.723 4.684 3.960 0.000 0.000 0.333 412 G C -1.844 173.382 174.900 0.542 0.000 1.143 412 G CA -0.922 44.367 45.100 0.316 0.000 0.914 412 G HN 1.070 nan 8.290 nan 0.000 0.480 413 F N -1.295 118.805 119.950 0.250 0.000 2.713 413 F HA 0.744 5.271 4.527 0.000 0.000 0.311 413 F C -0.943 174.957 175.800 0.166 0.000 1.141 413 F CA -1.346 56.807 58.000 0.255 0.000 0.939 413 F CB 1.547 40.765 39.000 0.363 0.000 1.325 413 F HN 0.409 nan 8.300 nan 0.000 0.453 414 E N 2.474 122.828 120.200 0.256 0.000 2.199 414 E HA 0.526 4.876 4.350 0.000 0.000 0.265 414 E C -1.078 175.639 176.600 0.194 0.000 0.882 414 E CA -0.794 55.660 56.400 0.089 0.000 0.759 414 E CB 2.853 32.615 29.700 0.102 0.000 1.148 414 E HN 0.528 nan 8.360 nan 0.000 0.412 415 I N 2.633 123.259 120.570 0.092 0.000 2.365 415 I HA 0.187 4.357 4.170 0.000 0.000 0.291 415 I C 0.023 176.177 176.117 0.061 0.000 1.004 415 I CA -0.907 60.473 61.300 0.132 0.000 1.311 415 I CB 0.583 38.652 38.000 0.115 0.000 1.401 415 I HN 0.105 nan 8.210 nan 0.000 0.491 416 K N 4.614 125.051 120.400 0.063 0.000 2.273 416 K HA 0.215 4.535 4.320 0.000 0.000 0.287 416 K C -0.415 176.194 176.600 0.015 0.000 1.089 416 K CA -0.303 56.002 56.287 0.030 0.000 0.909 416 K CB 0.048 32.559 32.500 0.018 0.000 1.123 416 K HN 0.394 nan 8.250 nan 0.000 0.473 417 D N 1.395 121.797 120.400 0.004 0.000 2.451 417 D HA 0.149 4.789 4.640 0.000 0.000 0.259 417 D C 0.858 177.157 176.300 -0.002 0.000 1.201 417 D CA -0.262 53.736 54.000 -0.003 0.000 1.028 417 D CB 0.953 41.745 40.800 -0.013 0.000 1.095 417 D HN 0.219 nan 8.370 nan 0.000 0.539 418 K N -0.173 120.225 120.400 -0.004 0.000 2.063 418 K HA -0.104 4.216 4.320 0.000 0.000 0.208 418 K C 1.119 177.718 176.600 -0.002 0.000 1.048 418 K CA 1.312 57.597 56.287 -0.003 0.000 0.928 418 K CB 0.122 32.619 32.500 -0.005 0.000 0.713 418 K HN 0.273 nan 8.250 nan 0.000 0.442 419 K N -0.828 119.570 120.400 -0.003 0.000 2.438 419 K HA 0.117 4.437 4.320 0.000 0.000 0.206 419 K C -0.232 176.367 176.600 -0.001 0.000 1.081 419 K CA -0.116 56.170 56.287 -0.002 0.000 1.053 419 K CB 1.066 33.564 32.500 -0.004 0.000 0.908 419 K HN 0.256 nan 8.250 nan 0.000 0.556 420 c N -1.235 117.365 118.600 -0.001 0.000 3.311 420 c HA 0.543 5.113 4.570 0.000 0.000 0.325 420 c C -1.720 172.369 174.090 -0.001 0.000 1.352 420 c CA -1.332 54.997 56.329 -0.000 0.000 1.308 420 c CB 1.447 43.956 42.510 -0.003 0.000 1.619 420 c HN 0.010 nan 8.230 nan 0.000 0.469 421 D N 0.914 121.315 120.400 0.001 0.000 2.163 421 D HA 0.575 5.215 4.640 0.000 0.000 0.248 421 D C -0.562 175.718 176.300 -0.034 0.000 1.035 421 D CA -0.158 53.842 54.000 -0.001 0.000 0.872 421 D CB 2.059 42.872 40.800 0.022 0.000 1.183 421 D HN 0.548 nan 8.370 nan 0.000 0.445 422 V N 3.881 123.757 119.914 -0.063 0.000 2.328 422 V HA 0.290 4.410 4.120 0.000 0.000 0.278 422 V C -2.195 173.766 176.094 -0.222 0.000 1.021 422 V CA -1.630 60.582 62.300 -0.148 0.000 0.838 422 V CB 1.307 33.037 31.823 -0.156 0.000 0.999 422 V HN 0.373 nan 8.190 nan 0.000 0.447 423 P HA 0.332 nan 4.420 nan 0.000 0.276 423 P C -0.724 176.260 177.300 -0.527 0.000 1.235 423 P CA -0.163 62.766 63.100 -0.285 0.000 0.772 423 P CB 0.854 32.464 31.700 -0.150 0.000 0.871 424 c N 4.128 122.412 118.600 -0.528 0.000 2.802 424 c HA 0.601 5.171 4.570 0.000 0.000 0.307 424 c C -0.257 173.678 174.090 -0.257 0.000 1.222 424 c CA -0.532 55.431 56.329 -0.609 0.000 1.580 424 c CB 1.645 43.364 42.510 -1.319 0.000 2.119 424 c HN 0.441 nan 8.230 nan 0.000 0.479 425 I N 2.256 122.879 120.570 0.089 0.000 2.406 425 I HA 0.540 4.710 4.170 0.000 0.000 0.290 425 I C 0.529 176.664 176.117 0.030 0.000 0.999 425 I CA 0.257 61.591 61.300 0.057 0.000 1.124 425 I CB 1.112 39.143 38.000 0.051 0.000 1.289 425 I HN 0.893 nan 8.210 nan 0.000 0.441 426 G N 6.646 115.240 108.800 -0.344 0.000 2.388 426 G HA2 0.783 4.743 3.960 0.000 0.000 0.330 426 G HA3 0.783 4.743 3.960 0.000 0.000 0.330 426 G C -0.860 173.652 174.900 -0.647 0.000 1.142 426 G CA -0.411 44.340 45.100 -0.582 0.000 0.908 426 G HN 0.456 nan 8.290 nan 0.000 0.473 427 I N 0.749 121.272 120.570 -0.079 0.000 2.436 427 I HA 0.261 4.431 4.170 0.000 0.000 0.289 427 I C 0.078 176.358 176.117 0.271 0.000 1.010 427 I CA -0.687 60.679 61.300 0.110 0.000 1.098 427 I CB 2.404 40.479 38.000 0.126 0.000 1.266 427 I HN 0.526 nan 8.210 nan 0.000 0.434 428 E N 7.761 128.190 120.200 0.382 0.000 2.180 428 E HA 0.288 4.638 4.350 0.000 0.000 0.283 428 E C -1.032 175.683 176.600 0.192 0.000 1.061 428 E CA -0.402 56.196 56.400 0.329 0.000 0.861 428 E CB 0.741 30.669 29.700 0.380 0.000 1.056 428 E HN 0.552 nan 8.360 nan 0.000 0.407 429 M N 5.131 124.760 119.600 0.049 0.000 2.103 429 M HA 0.219 4.699 4.480 0.000 0.000 0.350 429 M C -0.837 175.203 176.300 -0.434 0.000 1.100 429 M CA -0.748 54.498 55.300 -0.089 0.000 1.042 429 M CB 1.471 34.046 32.600 -0.041 0.000 1.368 429 M HN 0.225 nan 8.290 nan 0.000 0.404 430 V N 3.579 123.093 119.914 -0.667 0.000 2.555 430 V HA 0.069 4.189 4.120 0.000 0.000 0.286 430 V C 0.427 175.963 176.094 -0.930 0.000 1.044 430 V CA -0.341 61.300 62.300 -1.098 0.000 1.026 430 V CB 0.373 30.907 31.823 -2.148 0.000 0.981 430 V HN 0.593 nan 8.190 nan 0.000 0.480 431 H N 3.371 122.106 119.070 -0.559 0.000 2.872 431 H HA 0.276 4.832 4.556 0.000 0.000 0.273 431 H C -0.583 174.331 175.328 -0.690 0.000 1.205 431 H CA -0.499 55.242 56.048 -0.510 0.000 1.342 431 H CB 0.609 30.085 29.762 -0.478 0.000 1.469 431 H HN 0.572 nan 8.280 nan 0.000 0.487 432 D N 2.080 122.243 120.400 -0.396 0.000 2.349 432 D HA 0.251 4.891 4.640 0.000 0.000 0.232 432 D C 0.789 177.002 176.300 -0.145 0.000 1.071 432 D CA -0.622 53.254 54.000 -0.207 0.000 0.832 432 D CB 1.057 41.894 40.800 0.062 0.000 1.086 432 D HN 0.705 nan 8.370 nan 0.000 0.504 433 G N 2.081 110.763 108.800 -0.197 0.000 4.100 433 G HA2 0.547 4.507 3.960 0.000 0.000 0.294 433 G HA3 0.547 4.507 3.960 0.000 0.000 0.294 433 G C 0.623 175.460 174.900 -0.104 0.000 1.040 433 G CA 0.088 45.087 45.100 -0.168 0.000 0.829 433 G HN 0.873 nan 8.290 nan 0.000 0.505 434 G N 0.989 109.762 108.800 -0.045 0.000 2.685 434 G HA2 -0.157 3.803 3.960 0.000 0.000 0.387 434 G HA3 -0.157 3.803 3.960 0.000 0.000 0.387 434 G C 0.678 175.536 174.900 -0.070 0.000 1.324 434 G CA -0.013 45.062 45.100 -0.041 0.000 0.878 434 G HN 0.811 nan 8.290 nan 0.000 0.527 435 K N -0.528 119.834 120.400 -0.063 0.000 2.487 435 K HA 0.239 4.559 4.320 0.000 0.000 0.192 435 K C 1.064 177.652 176.600 -0.020 0.000 1.027 435 K CA 1.342 57.592 56.287 -0.061 0.000 1.054 435 K CB 0.346 32.813 32.500 -0.055 0.000 0.824 435 K HN 0.320 nan 8.250 nan 0.000 0.510 436 E N 1.101 121.290 120.200 -0.018 0.000 2.489 436 E HA 0.046 4.397 4.350 0.000 0.000 0.193 436 E C 0.011 176.633 176.600 0.037 0.000 1.057 436 E CA 0.313 56.721 56.400 0.013 0.000 0.866 436 E CB 0.753 30.456 29.700 0.004 0.000 0.916 436 E HN 0.305 nan 8.360 nan 0.000 0.500 437 T N -0.668 113.882 114.554 -0.007 0.000 2.671 437 T HA 0.313 4.663 4.350 0.000 0.000 0.300 437 T C -1.275 173.342 174.700 -0.139 0.000 1.238 437 T CA -0.982 61.093 62.100 -0.042 0.000 1.020 437 T CB 0.607 69.347 68.868 -0.212 0.000 1.503 437 T HN 0.186 nan 8.240 nan 0.000 0.497 438 W N 2.176 123.193 121.300 -0.472 0.000 2.158 438 W HA 0.395 5.055 4.660 0.000 0.000 0.339 438 W C -0.513 175.878 176.519 -0.213 0.000 1.294 438 W CA -0.344 56.694 57.345 -0.511 0.000 1.231 438 W CB -0.334 28.498 29.460 -1.047 0.000 1.143 438 W HN 0.636 nan 8.180 nan 0.000 0.571 439 H N 1.966 121.018 119.070 -0.030 0.000 2.970 439 H HA 0.347 4.903 4.556 0.000 0.000 0.315 439 H C -1.211 174.142 175.328 0.041 0.000 0.992 439 H CA 0.029 55.999 56.048 -0.129 0.000 1.363 439 H CB 1.770 31.455 29.762 -0.127 0.000 1.532 439 H HN 0.527 nan 8.280 nan 0.000 0.514 440 S N 2.822 118.425 115.700 -0.162 0.000 2.819 440 S HA 0.889 5.359 4.470 0.000 0.000 0.299 440 S C -1.599 172.938 174.600 -0.104 0.000 1.192 440 S CA 0.012 58.217 58.200 0.007 0.000 0.847 440 S CB 1.763 65.034 63.200 0.120 0.000 1.224 440 S HN 0.809 nan 8.310 nan 0.000 0.537 441 A N 0.206 123.081 122.820 0.091 0.000 2.574 441 A HA 0.873 5.193 4.320 0.000 0.000 0.297 441 A C -0.598 177.082 177.584 0.161 0.000 1.062 441 A CA -0.116 51.870 52.037 -0.085 0.000 0.686 441 A CB 1.053 19.977 19.000 -0.127 0.000 1.285 441 A HN 1.340 nan 8.150 nan 0.000 0.403 442 A N 0.385 123.230 122.820 0.042 0.000 2.264 442 A HA 0.852 5.172 4.320 0.000 0.000 0.304 442 A C 0.055 177.735 177.584 0.159 0.000 1.100 442 A CA -0.303 51.838 52.037 0.173 0.000 0.839 442 A CB 0.567 19.662 19.000 0.160 0.000 1.121 442 A HN 0.997 nan 8.150 nan 0.000 0.496 443 T N 1.101 115.775 114.554 0.200 0.000 2.840 443 T HA 0.609 4.959 4.350 0.000 0.000 0.287 443 T C -0.294 174.497 174.700 0.151 0.000 0.991 443 T CA 0.083 62.316 62.100 0.222 0.000 0.964 443 T CB 1.309 70.330 68.868 0.254 0.000 0.954 443 T HN 1.077 nan 8.240 nan 0.000 0.438 444 A N 3.558 126.483 122.820 0.174 0.000 2.305 444 A HA 0.820 5.140 4.320 0.000 0.000 0.322 444 A C -0.550 177.154 177.584 0.201 0.000 1.187 444 A CA -0.599 51.542 52.037 0.173 0.000 0.825 444 A CB 0.112 19.255 19.000 0.237 0.000 1.164 444 A HN 0.760 nan 8.150 nan 0.000 0.498 445 I N 1.853 122.513 120.570 0.150 0.000 2.406 445 I HA 0.377 4.547 4.170 0.000 0.000 0.290 445 I C -1.065 175.097 176.117 0.074 0.000 0.999 445 I CA 0.016 61.430 61.300 0.189 0.000 1.124 445 I CB 1.305 39.423 38.000 0.196 0.000 1.289 445 I HN 0.587 nan 8.210 nan 0.000 0.441 446 Y N 4.429 124.784 120.300 0.093 0.000 2.350 446 Y HA 0.625 5.175 4.550 0.000 0.000 0.338 446 Y C -0.276 175.607 175.900 -0.028 0.000 0.961 446 Y CA -0.425 57.734 58.100 0.098 0.000 1.100 446 Y CB 1.885 40.467 38.460 0.205 0.000 1.179 446 Y HN 0.503 nan 8.280 nan 0.000 0.454 447 c N 3.429 121.911 118.600 -0.196 0.000 2.707 447 c HA 0.463 5.033 4.570 0.000 0.000 0.313 447 c C -0.369 173.086 174.090 -1.059 0.000 1.209 447 c CA -1.227 54.685 56.329 -0.694 0.000 1.635 447 c CB 1.622 43.879 42.510 -0.421 0.000 2.206 447 c HN 0.773 nan 8.230 nan 0.000 0.485 448 L N 4.129 124.435 121.223 -1.528 0.000 2.477 448 L HA 0.465 4.805 4.340 0.000 0.000 0.272 448 L C -0.093 176.491 176.870 -0.478 0.000 1.157 448 L CA 1.143 55.356 54.840 -1.045 0.000 0.889 448 L CB -0.092 41.443 42.059 -0.874 0.000 1.158 448 L HN 0.800 nan 8.230 nan 0.000 0.473 449 M N 4.752 124.179 119.600 -0.289 0.000 2.265 449 M HA 0.675 5.155 4.480 0.000 0.000 0.262 449 M C 0.006 176.259 176.300 -0.078 0.000 1.026 449 M CA -0.143 55.061 55.300 -0.160 0.000 0.987 449 M CB 1.191 33.701 32.600 -0.151 0.000 1.937 449 M HN 0.793 nan 8.290 nan 0.000 0.481 450 G N 2.660 111.431 108.800 -0.048 0.000 2.698 450 G HA2 -0.109 3.851 3.960 0.000 0.000 0.233 450 G HA3 -0.109 3.851 3.960 0.000 0.000 0.233 450 G C -0.529 174.383 174.900 0.021 0.000 1.352 450 G CA -0.101 44.991 45.100 -0.013 0.000 0.879 450 G HN 1.718 nan 8.290 nan 0.000 0.567 451 S N -0.898 114.820 115.700 0.030 0.000 2.766 451 S HA 1.028 5.498 4.470 0.000 0.000 0.307 451 S C 1.038 175.673 174.600 0.058 0.000 1.121 451 S CA 0.717 58.949 58.200 0.053 0.000 0.980 451 S CB 1.653 64.877 63.200 0.040 0.000 1.159 451 S HN 3.034 nan 8.310 nan 0.000 0.546 452 G N 0.181 109.023 108.800 0.071 0.000 2.475 452 G HA2 0.099 4.059 3.960 0.000 0.000 0.223 452 G HA3 0.099 4.059 3.960 0.000 0.000 0.223 452 G C -1.387 173.573 174.900 0.099 0.000 1.201 452 G CA -0.037 45.105 45.100 0.069 0.000 0.962 452 G HN 1.269 nan 8.290 nan 0.000 0.586 453 Q N -0.430 119.425 119.800 0.092 0.000 2.451 453 Q HA 0.695 5.035 4.340 0.000 0.000 0.281 453 Q C -0.219 175.855 176.000 0.124 0.000 1.099 453 Q CA -1.103 54.769 55.803 0.116 0.000 0.806 453 Q CB 2.316 31.109 28.738 0.092 0.000 1.419 453 Q HN 1.247 nan 8.270 nan 0.000 0.427 454 L N 1.918 123.233 121.223 0.154 0.000 2.584 454 L HA -0.129 4.212 4.340 0.000 0.000 0.272 454 L C 0.114 177.089 176.870 0.174 0.000 1.195 454 L CA -0.018 54.933 54.840 0.184 0.000 0.920 454 L CB 0.267 42.436 42.059 0.183 0.000 1.173 454 L HN 0.582 nan 8.230 nan 0.000 0.489 455 L N 5.303 126.644 121.223 0.198 0.000 2.316 455 L HA 0.208 4.548 4.340 0.000 0.000 0.207 455 L C -0.142 176.930 176.870 0.338 0.000 1.070 455 L CA 0.842 55.788 54.840 0.176 0.000 0.820 455 L CB -0.449 41.641 42.059 0.053 0.000 0.992 455 L HN 0.597 nan 8.230 nan 0.000 0.466 456 W N 1.050 122.431 121.300 0.135 0.000 3.022 456 W HA 0.308 4.968 4.660 0.000 0.000 0.335 456 W C -0.410 176.237 176.519 0.213 0.000 1.133 456 W CA -1.764 55.658 57.345 0.128 0.000 1.219 456 W CB 1.140 30.647 29.460 0.078 0.000 1.409 456 W HN 0.047 nan 8.180 nan 0.000 0.507 457 D N 0.907 121.393 120.400 0.144 0.000 2.423 457 D HA 0.421 5.061 4.640 0.000 0.000 0.255 457 D C -0.585 175.739 176.300 0.039 0.000 1.174 457 D CA -0.141 53.925 54.000 0.110 0.000 1.008 457 D CB 1.144 41.943 40.800 -0.001 0.000 1.101 457 D HN 0.097 nan 8.370 nan 0.000 0.516 458 T N -0.204 114.420 114.554 0.117 0.000 2.797 458 T HA 0.484 4.834 4.350 0.000 0.000 0.279 458 T C -0.031 174.673 174.700 0.007 0.000 0.991 458 T CA -0.803 61.333 62.100 0.059 0.000 0.979 458 T CB 1.324 70.300 68.868 0.180 0.000 0.943 458 T HN 0.471 nan 8.240 nan 0.000 0.444 459 V N 0.812 120.702 119.914 -0.040 0.000 2.667 459 V HA 0.664 4.784 4.120 0.000 0.000 0.308 459 V C 1.258 177.360 176.094 0.013 0.000 1.048 459 V CA -0.465 61.822 62.300 -0.021 0.000 0.928 459 V CB 1.292 33.080 31.823 -0.058 0.000 1.004 459 V HN 0.946 nan 8.190 nan 0.000 0.444 460 T N -0.644 113.940 114.554 0.050 0.000 2.942 460 T HA 0.199 4.549 4.350 0.000 0.000 0.265 460 T C 1.672 176.406 174.700 0.056 0.000 1.062 460 T CA 1.514 63.674 62.100 0.101 0.000 1.139 460 T CB -0.482 68.533 68.868 0.246 0.000 0.883 460 T HN 2.566 nan 8.240 nan 0.000 0.468 461 G N 0.522 109.338 108.800 0.027 0.000 2.162 461 G HA2 -0.213 3.748 3.960 0.000 0.000 0.260 461 G HA3 -0.213 3.748 3.960 0.000 0.000 0.260 461 G C 0.063 174.956 174.900 -0.012 0.000 0.976 461 G CA 0.094 45.189 45.100 -0.009 0.000 0.655 461 G HN 0.788 nan 8.290 nan 0.000 0.533 462 V N 1.253 121.182 119.914 0.025 0.000 2.407 462 V HA 0.487 4.607 4.120 0.000 0.000 0.278 462 V C -0.016 176.086 176.094 0.013 0.000 1.037 462 V CA -0.601 61.693 62.300 -0.010 0.000 0.900 462 V CB 1.784 33.545 31.823 -0.104 0.000 0.983 462 V HN 0.331 nan 8.190 nan 0.000 0.459 463 D N 4.668 125.074 120.400 0.009 0.000 2.359 463 D HA 0.307 4.947 4.640 0.000 0.000 0.230 463 D C 0.785 177.119 176.300 0.057 0.000 1.118 463 D CA -0.312 53.701 54.000 0.022 0.000 0.844 463 D CB 1.545 42.355 40.800 0.017 0.000 1.059 463 D HN 0.475 nan 8.370 nan 0.000 0.493 464 M N 2.542 122.160 119.600 0.031 0.000 2.557 464 M HA -0.030 4.450 4.480 0.000 0.000 0.259 464 M C 1.695 178.050 176.300 0.091 0.000 1.086 464 M CA 0.416 55.744 55.300 0.048 0.000 1.096 464 M CB 0.205 32.659 32.600 -0.243 0.000 1.424 464 M HN 0.462 nan 8.290 nan 0.000 0.488 465 A N 0.358 123.213 122.820 0.057 0.000 2.119 465 A HA 0.161 4.481 4.320 0.000 0.000 0.216 465 A C 1.146 178.785 177.584 0.092 0.000 1.152 465 A CA 0.426 52.501 52.037 0.063 0.000 0.708 465 A CB -0.206 18.813 19.000 0.033 0.000 0.805 465 A HN 0.350 nan 8.150 nan 0.000 0.460 466 L N 0.000 121.283 121.223 0.101 0.000 2.949 466 L HA 0.000 4.340 4.340 0.000 0.000 0.249 466 L CA 0.000 54.888 54.840 0.080 0.000 0.813 466 L CB 0.000 42.088 42.059 0.049 0.000 0.961 466 L HN 0.000 nan 8.230 nan 0.000 0.502