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 3k39_1_D 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 0.000 177.197 177.300 -0.171 0.000 1.155 78 P CA 0.000 63.043 63.100 -0.094 0.000 0.800 78 P CB 0.000 31.654 31.700 -0.076 0.000 0.726 79 E N -0.468 119.642 120.200 -0.150 0.000 2.378 79 E HA 0.401 4.728 4.350 -0.037 0.000 0.265 79 E C -0.903 175.610 176.600 -0.144 0.000 0.932 79 E CA -0.448 55.826 56.400 -0.210 0.000 0.795 79 E CB 1.194 30.857 29.700 -0.061 0.000 1.296 79 E HN 0.434 nan 8.360 nan 0.000 0.438 80 W N 1.010 122.316 121.300 0.010 0.000 2.181 80 W HA 0.116 4.753 4.660 -0.038 0.000 0.335 80 W C 1.013 177.478 176.519 -0.091 0.000 1.310 80 W CA -0.299 56.994 57.345 -0.087 0.000 1.226 80 W CB 0.420 29.780 29.460 -0.166 0.000 1.155 80 W HN 0.244 nan 8.180 nan 0.000 0.565 81 T N -0.197 114.413 114.554 0.093 0.000 2.943 81 T HA 0.622 4.950 4.350 -0.037 0.000 0.284 81 T C -1.154 173.374 174.700 -0.286 0.000 1.015 81 T CA -0.655 61.459 62.100 0.023 0.000 1.042 81 T CB 1.282 70.182 68.868 0.053 0.000 1.055 81 T HN 0.334 nan 8.240 nan 0.000 0.500 82 Y N -0.172 120.094 120.300 -0.057 0.000 2.588 82 Y HA 0.535 5.062 4.550 -0.037 0.000 0.343 82 Y C -2.344 173.417 175.900 -0.232 0.000 1.065 82 Y CA -2.434 55.552 58.100 -0.190 0.000 1.038 82 Y CB 1.892 40.271 38.460 -0.134 0.000 1.297 82 Y HN 0.553 nan 8.280 nan 0.000 0.467 83 P HA 0.346 nan 4.420 nan 0.000 0.275 83 P C -1.056 176.207 177.300 -0.061 0.000 1.227 83 P CA -0.275 62.718 63.100 -0.178 0.000 0.781 83 P CB 1.374 32.883 31.700 -0.319 0.000 0.906 84 R N 1.141 121.634 120.500 -0.012 0.000 2.944 84 R HA 0.558 4.876 4.340 -0.037 0.000 0.233 84 R C -0.261 176.045 176.300 0.011 0.000 1.346 84 R CA -1.210 54.889 56.100 -0.002 0.000 1.082 84 R CB -0.136 30.169 30.300 0.008 0.000 1.434 84 R HN 0.214 nan 8.270 nan 0.000 0.510 85 L N 1.253 122.483 121.223 0.013 0.000 2.490 85 L HA 0.075 4.392 4.340 -0.037 0.000 0.274 85 L C -0.008 176.882 176.870 0.033 0.000 1.201 85 L CA 0.642 55.498 54.840 0.027 0.000 0.869 85 L CB 0.353 42.426 42.059 0.023 0.000 1.123 85 L HN 0.597 nan 8.230 nan 0.000 0.484 86 S N 1.464 117.195 115.700 0.052 0.000 2.573 86 S HA 0.105 4.553 4.470 -0.037 0.000 0.277 86 S C 0.256 174.876 174.600 0.032 0.000 1.346 86 S CA -0.858 57.370 58.200 0.047 0.000 1.034 86 S CB 0.301 63.549 63.200 0.080 0.000 0.879 86 S HN 0.694 nan 8.310 nan 0.000 0.528 87 c N 3.289 121.894 118.600 0.008 0.000 2.727 87 c HA 0.236 4.783 4.570 -0.037 0.000 0.401 87 c C -1.732 172.367 174.090 0.014 0.000 1.294 87 c CA -1.003 55.325 56.329 -0.001 0.000 2.134 87 c CB -1.035 41.459 42.510 -0.027 0.000 2.724 87 c HN 0.613 nan 8.230 nan 0.000 0.677 88 P HA 0.437 nan 4.420 nan 0.000 0.268 88 P C -0.000 177.317 177.300 0.028 0.000 1.205 88 P CA 1.019 64.137 63.100 0.030 0.000 0.771 88 P CB 0.280 31.992 31.700 0.020 0.000 0.858 89 G N 0.182 109.022 108.800 0.066 0.000 2.340 89 G HA2 0.363 4.301 3.960 -0.037 0.000 0.300 89 G HA3 0.363 4.301 3.960 -0.037 0.000 0.300 89 G C -0.392 174.612 174.900 0.172 0.000 1.488 89 G CA -0.158 44.989 45.100 0.079 0.000 0.878 89 G HN 0.429 nan 8.290 nan 0.000 0.618 90 S N -1.699 114.122 115.700 0.202 0.000 2.960 90 S HA 0.611 5.059 4.470 -0.037 0.000 0.256 90 S C 0.278 175.143 174.600 0.442 0.000 1.017 90 S CA 0.687 59.088 58.200 0.336 0.000 1.144 90 S CB 0.967 64.298 63.200 0.218 0.000 1.109 90 S HN 1.495 nan 8.310 nan 0.000 0.638 91 T N 0.943 115.688 114.554 0.320 0.000 2.889 91 T HA 0.640 4.968 4.350 -0.037 0.000 0.315 91 T C -1.880 172.941 174.700 0.201 0.000 1.291 91 T CA -0.416 61.880 62.100 0.328 0.000 1.028 91 T CB 0.765 69.784 68.868 0.251 0.000 1.235 91 T HN 0.068 nan 8.240 nan 0.000 0.491 92 F N 2.874 122.707 119.950 -0.196 0.000 2.371 92 F HA 0.634 5.139 4.527 -0.037 0.000 0.329 92 F C 0.929 176.746 175.800 0.029 0.000 1.107 92 F CA -0.475 57.416 58.000 -0.181 0.000 1.137 92 F CB 1.203 40.054 39.000 -0.249 0.000 1.214 92 F HN 0.383 nan 8.300 nan 0.000 0.536 93 Q N 0.635 120.533 119.800 0.164 0.000 2.528 93 Q HA 0.252 4.570 4.340 -0.037 0.000 0.289 93 Q C -0.932 175.112 176.000 0.073 0.000 1.091 93 Q CA -1.208 54.701 55.803 0.176 0.000 0.797 93 Q CB 2.431 31.201 28.738 0.053 0.000 1.466 93 Q HN 0.530 nan 8.270 nan 0.000 0.436 94 K N 0.342 120.699 120.400 -0.072 0.000 2.412 94 K HA 0.309 4.607 4.320 -0.037 0.000 0.284 94 K C 0.084 176.471 176.600 -0.355 0.000 1.046 94 K CA 0.453 56.353 56.287 -0.645 0.000 0.999 94 K CB 0.474 32.821 32.500 -0.256 0.000 0.941 94 K HN 0.677 nan 8.250 nan 0.000 0.474 95 A N 4.813 127.393 122.820 -0.400 0.000 1.969 95 A HA 0.229 4.526 4.320 -0.037 0.000 0.205 95 A C -0.198 177.312 177.584 -0.123 0.000 1.364 95 A CA 0.207 52.130 52.037 -0.189 0.000 0.756 95 A CB 0.199 19.112 19.000 -0.145 0.000 0.988 95 A HN 0.608 nan 8.150 nan 0.000 0.490 96 L N -1.333 119.811 121.223 -0.130 0.000 2.591 96 L HA 0.693 5.011 4.340 -0.037 0.000 0.257 96 L C -2.077 174.765 176.870 -0.047 0.000 0.935 96 L CA -0.539 54.265 54.840 -0.059 0.000 0.873 96 L CB 2.045 44.086 42.059 -0.031 0.000 1.397 96 L HN 0.232 nan 8.230 nan 0.000 0.414 97 L N 4.995 126.210 121.223 -0.014 0.000 2.333 97 L HA 0.699 5.016 4.340 -0.037 0.000 0.280 97 L C -1.373 175.513 176.870 0.028 0.000 1.004 97 L CA -0.280 54.566 54.840 0.010 0.000 0.820 97 L CB 1.601 43.669 42.059 0.016 0.000 1.247 97 L HN 0.487 nan 8.230 nan 0.000 0.416 98 I N 4.277 124.869 120.570 0.036 0.000 2.347 98 I HA 0.271 4.418 4.170 -0.037 0.000 0.283 98 I C 0.158 176.342 176.117 0.113 0.000 1.058 98 I CA 0.006 61.350 61.300 0.074 0.000 1.202 98 I CB 0.632 38.669 38.000 0.062 0.000 1.386 98 I HN 0.657 nan 8.210 nan 0.000 0.475 99 S N 8.313 124.068 115.700 0.092 0.000 2.328 99 S HA 0.428 4.876 4.470 -0.037 0.000 0.204 99 S C -1.551 173.053 174.600 0.006 0.000 1.475 99 S CA -1.256 56.994 58.200 0.084 0.000 1.148 99 S CB 0.605 63.831 63.200 0.043 0.000 1.077 99 S HN 0.275 nan 8.310 nan 0.000 0.479 100 P HA -0.061 nan 4.420 nan 0.000 0.222 100 P C 0.845 177.993 177.300 -0.253 0.000 1.147 100 P CA 0.913 63.974 63.100 -0.064 0.000 0.790 100 P CB 0.012 31.584 31.700 -0.213 0.000 0.780 101 H N -1.193 117.820 119.070 -0.095 0.000 2.551 101 H HA 0.186 4.722 4.556 -0.033 0.000 0.266 101 H C 1.726 176.873 175.328 -0.303 0.000 0.977 101 H CA 0.375 56.278 56.048 -0.243 0.000 1.163 101 H CB 0.071 29.620 29.762 -0.356 0.000 1.381 101 H HN 0.022 nan 8.280 nan 0.000 0.581 102 R N 0.545 120.830 120.500 -0.358 0.000 2.261 102 R HA -0.109 4.209 4.340 -0.037 0.000 0.236 102 R C 0.437 176.306 176.300 -0.718 0.000 1.141 102 R CA 0.745 56.483 56.100 -0.604 0.000 1.001 102 R CB -0.338 29.431 30.300 -0.884 0.000 0.866 102 R HN 0.298 nan 8.270 nan 0.000 0.468 103 F N -2.171 117.740 119.950 -0.065 0.000 2.683 103 F HA 0.331 4.842 4.527 -0.027 0.000 0.306 103 F C 1.671 177.414 175.800 -0.095 0.000 1.102 103 F CA -0.397 57.560 58.000 -0.073 0.000 1.244 103 F CB 0.278 39.231 39.000 -0.079 0.000 1.029 103 F HN -0.130 nan 8.300 nan 0.000 0.545 104 G N -0.037 108.746 108.800 -0.028 0.000 3.448 104 G HA2 0.141 4.078 3.960 -0.037 0.000 0.261 104 G HA3 0.141 4.078 3.960 -0.037 0.000 0.261 104 G C 0.113 174.965 174.900 -0.078 0.000 1.173 104 G CA -0.223 44.825 45.100 -0.086 0.000 0.835 104 G HN 0.162 nan 8.290 nan 0.000 0.534 105 E N -0.386 119.801 120.200 -0.021 0.000 2.418 105 E HA 0.237 4.564 4.350 -0.037 0.000 0.261 105 E C 1.400 178.007 176.600 0.012 0.000 1.070 105 E CA 0.044 56.446 56.400 0.003 0.000 0.931 105 E CB 0.658 30.369 29.700 0.019 0.000 0.954 105 E HN -0.038 nan 8.360 nan 0.000 0.439 106 T N 2.146 116.716 114.554 0.026 0.000 2.699 106 T HA -0.157 4.170 4.350 -0.037 0.000 0.268 106 T C 1.277 175.989 174.700 0.020 0.000 1.036 106 T CA 1.130 63.246 62.100 0.027 0.000 1.147 106 T CB -0.003 68.887 68.868 0.037 0.000 0.862 106 T HN 0.280 nan 8.240 nan 0.000 0.446 107 K N 0.983 121.396 120.400 0.022 0.000 2.365 107 K HA 0.113 4.410 4.320 -0.037 0.000 0.199 107 K C 1.380 177.993 176.600 0.022 0.000 1.045 107 K CA 0.127 56.427 56.287 0.020 0.000 0.962 107 K CB -0.519 31.994 32.500 0.022 0.000 0.759 107 K HN 0.404 nan 8.250 nan 0.000 0.469 108 G N 0.996 109.811 108.800 0.026 0.000 2.563 108 G HA2 0.090 4.028 3.960 -0.037 0.000 0.283 108 G HA3 0.090 4.028 3.960 -0.037 0.000 0.283 108 G C 0.121 175.032 174.900 0.019 0.000 1.309 108 G CA -0.475 44.646 45.100 0.034 0.000 1.022 108 G HN 0.122 nan 8.290 nan 0.000 0.501 109 N N -0.378 118.330 118.700 0.014 0.000 2.497 109 N HA 0.226 4.943 4.740 -0.037 0.000 0.284 109 N C -0.485 175.016 175.510 -0.014 0.000 1.459 109 N CA -0.141 52.907 53.050 -0.004 0.000 0.899 109 N CB 1.190 39.670 38.487 -0.012 0.000 1.316 109 N HN 0.247 nan 8.380 nan 0.000 0.500 110 S N -0.060 115.638 115.700 -0.003 0.000 2.726 110 S HA 0.787 5.235 4.470 -0.037 0.000 0.308 110 S C -0.097 174.494 174.600 -0.015 0.000 1.115 110 S CA -0.674 57.515 58.200 -0.018 0.000 0.965 110 S CB 2.316 65.511 63.200 -0.008 0.000 1.145 110 S HN 0.218 nan 8.310 nan 0.000 0.532 111 A N 2.489 125.292 122.820 -0.029 0.000 3.317 111 A HA 0.501 4.799 4.320 -0.037 0.000 0.307 111 A C -2.915 174.641 177.584 -0.047 0.000 1.003 111 A CA -1.357 50.666 52.037 -0.025 0.000 0.882 111 A CB 0.062 19.057 19.000 -0.009 0.000 1.136 111 A HN 0.454 nan 8.150 nan 0.000 0.488 112 P HA 0.188 nan 4.420 nan 0.000 0.271 112 P C -0.144 177.083 177.300 -0.121 0.000 1.216 112 P CA 0.253 63.246 63.100 -0.177 0.000 0.771 112 P CB 0.931 32.387 31.700 -0.408 0.000 0.864 113 L N 3.947 125.118 121.223 -0.087 0.000 2.416 113 L HA 0.208 4.526 4.340 -0.037 0.000 0.272 113 L C 1.137 178.065 176.870 0.096 0.000 1.161 113 L CA -0.514 54.325 54.840 -0.000 0.000 0.845 113 L CB 0.020 42.044 42.059 -0.058 0.000 1.119 113 L HN 0.279 nan 8.230 nan 0.000 0.464 114 I N 4.752 125.439 120.570 0.195 0.000 2.452 114 I HA 0.128 4.276 4.170 -0.037 0.000 0.287 114 I C 0.043 176.313 176.117 0.256 0.000 1.079 114 I CA 0.212 61.682 61.300 0.283 0.000 1.387 114 I CB 0.355 38.530 38.000 0.291 0.000 1.404 114 I HN 0.455 nan 8.210 nan 0.000 0.522 115 I N 4.738 125.458 120.570 0.251 0.000 3.279 115 I HA 0.729 4.876 4.170 -0.037 0.000 0.315 115 I C -0.646 175.573 176.117 0.171 0.000 1.187 115 I CA -0.790 60.616 61.300 0.176 0.000 0.953 115 I CB 2.059 40.099 38.000 0.067 0.000 1.279 115 I HN 0.402 nan 8.210 nan 0.000 0.465 116 R N 0.216 120.795 120.500 0.130 0.000 2.781 116 R HA 0.437 4.755 4.340 -0.037 0.000 0.268 116 R C -1.210 175.155 176.300 0.108 0.000 1.047 116 R CA -0.969 55.187 56.100 0.093 0.000 0.925 116 R CB 1.634 32.004 30.300 0.117 0.000 1.246 116 R HN 0.804 nan 8.270 nan 0.000 0.456 117 E N 0.109 120.378 120.200 0.115 0.000 2.230 117 E HA -0.149 4.178 4.350 -0.037 0.000 0.206 117 E C -2.512 174.251 176.600 0.271 0.000 1.309 117 E CA 0.477 57.021 56.400 0.239 0.000 0.697 117 E CB -1.149 28.707 29.700 0.260 0.000 1.146 117 E HN 0.253 nan 8.360 nan 0.000 0.363 118 P HA 0.486 nan 4.420 nan 0.000 0.276 118 P C -0.291 177.066 177.300 0.095 0.000 1.252 118 P CA -0.345 62.856 63.100 0.170 0.000 0.802 118 P CB 0.608 32.480 31.700 0.287 0.000 1.035 119 F N -1.735 118.052 119.950 -0.271 0.000 2.807 119 F HA 0.684 5.192 4.527 -0.032 0.000 0.316 119 F C -1.924 173.647 175.800 -0.382 0.000 1.162 119 F CA -1.244 56.157 58.000 -0.999 0.000 0.910 119 F CB 0.587 39.122 39.000 -0.774 0.000 1.314 119 F HN 0.059 nan 8.300 nan 0.000 0.454 120 I N 1.756 122.162 120.570 -0.272 0.000 2.689 120 I HA 0.844 4.992 4.170 -0.037 0.000 0.299 120 I C -0.783 175.403 176.117 0.116 0.000 1.059 120 I CA -1.121 60.054 61.300 -0.209 0.000 1.055 120 I CB 2.109 39.607 38.000 -0.838 0.000 1.243 120 I HN 1.011 nan 8.210 nan 0.000 0.425 121 A N 4.283 127.276 122.820 0.288 0.000 2.488 121 A HA 0.779 5.077 4.320 -0.037 0.000 0.298 121 A C -1.425 176.488 177.584 0.549 0.000 1.044 121 A CA -0.430 51.909 52.037 0.503 0.000 0.693 121 A CB 1.365 20.780 19.000 0.691 0.000 1.272 121 A HN 0.733 nan 8.150 nan 0.000 0.402 122 c N 1.202 120.076 118.600 0.455 0.000 2.507 122 c HA 0.909 5.456 4.570 -0.037 0.000 0.319 122 c C 1.143 175.299 174.090 0.109 0.000 1.208 122 c CA -0.080 56.457 56.329 0.347 0.000 1.619 122 c CB 1.220 43.894 42.510 0.274 0.000 2.230 122 c HN 1.198 nan 8.230 nan 0.000 0.492 123 G N 1.539 110.269 108.800 -0.116 0.000 2.671 123 G HA2 0.570 4.507 3.960 -0.037 0.000 0.275 123 G HA3 0.570 4.507 3.960 -0.037 0.000 0.275 123 G C -1.990 172.747 174.900 -0.271 0.000 1.368 123 G CA -0.631 44.135 45.100 -0.558 0.000 1.044 123 G HN 0.444 nan 8.290 nan 0.000 0.543 124 P HA 0.070 nan 4.420 nan 0.000 0.226 124 P C 0.962 178.220 177.300 -0.070 0.000 1.153 124 P CA 1.228 64.259 63.100 -0.115 0.000 0.777 124 P CB 0.188 31.839 31.700 -0.082 0.000 0.794 125 K N -2.657 117.694 120.400 -0.082 0.000 2.511 125 K HA 0.285 4.582 4.320 -0.037 0.000 0.209 125 K C 0.600 177.211 176.600 0.019 0.000 1.301 125 K CA -0.156 56.120 56.287 -0.019 0.000 0.967 125 K CB 0.822 33.317 32.500 -0.009 0.000 1.109 125 K HN -0.110 nan 8.250 nan 0.000 0.561 126 E N 0.638 120.865 120.200 0.045 0.000 2.314 126 E HA 0.362 4.690 4.350 -0.037 0.000 0.272 126 E C -1.474 175.231 176.600 0.175 0.000 0.884 126 E CA -0.987 55.479 56.400 0.110 0.000 0.753 126 E CB 2.320 32.121 29.700 0.167 0.000 1.213 126 E HN 0.193 nan 8.360 nan 0.000 0.432 127 c N 3.299 121.976 118.600 0.129 0.000 2.303 127 c HA 0.470 5.017 4.570 -0.037 0.000 0.326 127 c C -0.153 173.941 174.090 0.007 0.000 1.285 127 c CA -0.714 55.696 56.329 0.135 0.000 1.675 127 c CB 0.221 42.795 42.510 0.108 0.000 2.289 127 c HN 0.539 nan 8.230 nan 0.000 0.512 128 K N 1.595 121.954 120.400 -0.068 0.000 2.207 128 K HA 0.341 4.638 4.320 -0.037 0.000 0.255 128 K C -0.469 175.834 176.600 -0.496 0.000 0.941 128 K CA -0.375 55.655 56.287 -0.428 0.000 0.825 128 K CB 1.310 33.276 32.500 -0.889 0.000 1.119 128 K HN 0.813 nan 8.250 nan 0.000 0.430 129 H N 4.059 122.744 119.070 -0.642 0.000 2.641 129 H HA 0.227 4.760 4.556 -0.040 0.000 0.295 129 H C -1.034 173.866 175.328 -0.714 0.000 1.070 129 H CA -0.736 54.998 56.048 -0.522 0.000 1.257 129 H CB 0.278 29.862 29.762 -0.296 0.000 1.393 129 H HN 0.350 nan 8.280 nan 0.000 0.464 130 F N 2.973 122.549 119.950 -0.624 0.000 2.378 130 F HA 0.606 5.116 4.527 -0.029 0.000 0.325 130 F C 0.462 175.843 175.800 -0.699 0.000 1.097 130 F CA -0.196 57.321 58.000 -0.805 0.000 1.079 130 F CB 1.624 39.831 39.000 -1.322 0.000 1.240 130 F HN 0.594 nan 8.300 nan 0.000 0.519 131 A N 1.149 123.819 122.820 -0.250 0.000 2.599 131 A HA 0.738 5.036 4.320 -0.037 0.000 0.290 131 A C -1.895 175.670 177.584 -0.032 0.000 1.101 131 A CA -0.825 51.134 52.037 -0.130 0.000 0.674 131 A CB 1.160 20.051 19.000 -0.182 0.000 1.277 131 A HN 0.676 nan 8.150 nan 0.000 0.419 132 L N 1.763 123.004 121.223 0.030 0.000 2.264 132 L HA 0.424 4.741 4.340 -0.037 0.000 0.287 132 L C 0.640 177.507 176.870 -0.005 0.000 1.039 132 L CA -0.347 54.511 54.840 0.030 0.000 0.829 132 L CB 1.261 43.368 42.059 0.080 0.000 1.211 132 L HN 0.816 nan 8.230 nan 0.000 0.427 133 T N 0.661 115.194 114.554 -0.035 0.000 2.868 133 T HA 0.126 4.453 4.350 -0.037 0.000 0.292 133 T C 0.883 175.612 174.700 0.048 0.000 1.028 133 T CA -0.177 61.927 62.100 0.006 0.000 1.059 133 T CB 0.448 69.257 68.868 -0.098 0.000 0.991 133 T HN 0.504 nan 8.240 nan 0.000 0.531 134 H N 3.020 122.205 119.070 0.191 0.000 2.519 134 H HA 0.078 4.611 4.556 -0.038 0.000 0.289 134 H C -0.277 175.243 175.328 0.320 0.000 1.040 134 H CA -0.028 56.168 56.048 0.247 0.000 1.165 134 H CB -0.171 29.725 29.762 0.225 0.000 1.462 134 H HN 0.802 nan 8.280 nan 0.000 0.555 135 Y N 0.143 120.584 120.300 0.235 0.000 3.389 135 Y HA -0.247 4.283 4.550 -0.034 0.000 0.213 135 Y C -0.200 175.795 175.900 0.159 0.000 1.272 135 Y CA 0.299 58.520 58.100 0.202 0.000 1.444 135 Y CB -1.433 37.104 38.460 0.127 0.000 1.445 135 Y HN 0.436 nan 8.280 nan 0.000 0.583 136 A N -0.384 122.640 122.820 0.341 0.000 2.602 136 A HA 1.027 5.324 4.320 -0.037 0.000 0.290 136 A C -1.001 176.743 177.584 0.267 0.000 1.114 136 A CA -0.233 52.003 52.037 0.331 0.000 0.683 136 A CB 1.267 20.500 19.000 0.389 0.000 1.281 136 A HN 1.300 nan 8.150 nan 0.000 0.416 137 A N -0.086 122.886 122.820 0.254 0.000 2.527 137 A HA 0.799 5.097 4.320 -0.037 0.000 0.293 137 A C -1.003 176.683 177.584 0.171 0.000 1.117 137 A CA -0.466 51.671 52.037 0.166 0.000 0.723 137 A CB 1.616 20.681 19.000 0.110 0.000 1.313 137 A HN 0.876 nan 8.150 nan 0.000 0.411 138 Q N 1.231 121.060 119.800 0.049 0.000 2.331 138 Q HA 0.506 4.823 4.340 -0.037 0.000 0.267 138 Q C -2.670 173.293 176.000 -0.062 0.000 1.006 138 Q CA -2.105 53.663 55.803 -0.058 0.000 0.818 138 Q CB 2.168 30.616 28.738 -0.483 0.000 1.276 138 Q HN 0.520 nan 8.270 nan 0.000 0.450 139 P HA 0.432 nan 4.420 nan 0.000 0.277 139 P C -0.559 176.776 177.300 0.057 0.000 1.240 139 P CA 0.059 63.204 63.100 0.075 0.000 0.798 139 P CB 1.395 33.120 31.700 0.040 0.000 0.979 140 G N -0.649 108.140 108.800 -0.019 0.000 2.489 140 G HA2 0.494 4.432 3.960 -0.037 0.000 0.305 140 G HA3 0.494 4.432 3.960 -0.037 0.000 0.305 140 G C -0.611 173.946 174.900 -0.572 0.000 1.311 140 G CA -0.197 44.799 45.100 -0.173 0.000 0.813 140 G HN 0.506 nan 8.290 nan 0.000 0.480 141 G N -1.362 107.088 108.800 -0.584 0.000 3.969 141 G HA2 0.406 4.344 3.960 -0.037 0.000 0.291 141 G HA3 0.406 4.344 3.960 -0.037 0.000 0.291 141 G C -0.395 174.052 174.900 -0.755 0.000 1.016 141 G CA 0.073 44.742 45.100 -0.718 0.000 0.819 141 G HN 0.329 nan 8.290 nan 0.000 0.493 142 Y N 0.265 120.454 120.300 -0.185 0.000 2.751 142 Y HA 0.334 4.861 4.550 -0.039 0.000 0.289 142 Y C 1.215 177.206 175.900 0.151 0.000 1.110 142 Y CA -1.486 56.616 58.100 0.003 0.000 1.251 142 Y CB -0.017 38.485 38.460 0.070 0.000 1.178 142 Y HN 0.169 nan 8.280 nan 0.000 0.540 143 Y N -0.704 119.689 120.300 0.155 0.000 2.242 143 Y HA -0.147 4.379 4.550 -0.039 0.000 0.291 143 Y C 1.273 177.230 175.900 0.095 0.000 1.137 143 Y CA -0.037 58.151 58.100 0.148 0.000 1.181 143 Y CB -0.768 37.789 38.460 0.162 0.000 0.989 143 Y HN 0.149 nan 8.280 nan 0.000 0.527 144 N N 0.613 119.451 118.700 0.230 0.000 2.386 144 N HA 0.161 4.879 4.740 -0.037 0.000 0.273 144 N C 0.994 176.565 175.510 0.102 0.000 1.331 144 N CA 1.489 54.619 53.050 0.134 0.000 0.891 144 N CB 0.003 38.549 38.487 0.099 0.000 1.139 144 N HN 0.566 nan 8.380 nan 0.000 0.487 145 G N 1.636 110.458 108.800 0.037 0.000 2.179 145 G HA2 -0.282 3.655 3.960 -0.037 0.000 0.220 145 G HA3 -0.282 3.655 3.960 -0.037 0.000 0.220 145 G C 0.864 175.655 174.900 -0.182 0.000 0.990 145 G CA 0.514 45.606 45.100 -0.012 0.000 0.646 145 G HN 0.716 nan 8.290 nan 0.000 0.517 146 T N -1.834 112.583 114.554 -0.230 0.000 3.088 146 T HA 0.207 4.534 4.350 -0.037 0.000 0.259 146 T C 1.940 176.400 174.700 -0.400 0.000 1.122 146 T CA 1.072 62.831 62.100 -0.568 0.000 1.095 146 T CB -0.055 68.713 68.868 -0.167 0.000 0.930 146 T HN 0.400 nan 8.240 nan 0.000 0.508 147 R N 1.076 121.404 120.500 -0.286 0.000 2.240 147 R HA 0.211 4.529 4.340 -0.037 0.000 0.203 147 R C 1.523 177.719 176.300 -0.174 0.000 1.011 147 R CA 0.228 56.081 56.100 -0.411 0.000 1.007 147 R CB -0.248 29.795 30.300 -0.430 0.000 0.911 147 R HN 0.500 nan 8.270 nan 0.000 0.468 148 G N 0.378 109.136 108.800 -0.071 0.000 2.636 148 G HA2 -0.069 3.869 3.960 -0.037 0.000 0.246 148 G HA3 -0.069 3.869 3.960 -0.037 0.000 0.246 148 G C -0.087 174.909 174.900 0.160 0.000 1.216 148 G CA -0.378 44.745 45.100 0.040 0.000 0.854 148 G HN 0.017 nan 8.290 nan 0.000 0.572 149 D N -0.239 120.204 120.400 0.072 0.000 2.338 149 D HA 0.076 4.693 4.640 -0.037 0.000 0.224 149 D C 0.986 177.282 176.300 -0.007 0.000 0.967 149 D CA 0.779 54.810 54.000 0.052 0.000 0.896 149 D CB 0.438 41.227 40.800 -0.017 0.000 1.028 149 D HN 0.348 nan 8.370 nan 0.000 0.493 150 R N 0.462 120.879 120.500 -0.139 0.000 2.628 150 R HA 0.500 4.817 4.340 -0.037 0.000 0.288 150 R C -0.784 175.469 176.300 -0.080 0.000 0.980 150 R CA -0.728 55.173 56.100 -0.331 0.000 0.891 150 R CB 1.865 31.469 30.300 -1.159 0.000 1.188 150 R HN 0.038 nan 8.270 nan 0.000 0.450 151 N N -0.588 118.181 118.700 0.116 0.000 3.277 151 N HA 0.163 4.881 4.740 -0.037 0.000 0.278 151 N C -0.628 175.041 175.510 0.265 0.000 1.544 151 N CA -1.067 52.083 53.050 0.167 0.000 0.869 151 N CB 0.818 39.410 38.487 0.175 0.000 1.584 151 N HN 0.292 nan 8.380 nan 0.000 0.564 152 K N -0.488 120.028 120.400 0.193 0.000 2.486 152 K HA 0.302 4.600 4.320 -0.037 0.000 0.194 152 K C 0.658 177.365 176.600 0.178 0.000 1.033 152 K CA 0.567 56.957 56.287 0.171 0.000 1.004 152 K CB -0.273 32.291 32.500 0.107 0.000 0.798 152 K HN 0.411 nan 8.250 nan 0.000 0.495 153 L N -0.360 120.990 121.223 0.211 0.000 2.515 153 L HA 0.132 4.450 4.340 -0.037 0.000 0.223 153 L C 0.819 177.999 176.870 0.516 0.000 1.079 153 L CA -0.318 54.682 54.840 0.266 0.000 0.857 153 L CB 0.149 42.304 42.059 0.160 0.000 1.050 153 L HN -0.023 nan 8.230 nan 0.000 0.476 154 R N 0.312 121.027 120.500 0.358 0.000 2.523 154 R HA 0.012 4.329 4.340 -0.037 0.000 0.281 154 R C -1.008 175.461 176.300 0.282 0.000 0.969 154 R CA 0.726 56.987 56.100 0.267 0.000 1.093 154 R CB 0.031 30.436 30.300 0.175 0.000 0.917 154 R HN 0.071 nan 8.270 nan 0.000 0.408 155 H N 1.733 120.868 119.070 0.108 0.000 2.930 155 H HA 0.309 4.843 4.556 -0.037 0.000 0.371 155 H C -1.351 173.968 175.328 -0.014 0.000 1.169 155 H CA -0.786 55.314 56.048 0.086 0.000 1.157 155 H CB 1.345 31.209 29.762 0.171 0.000 1.789 155 H HN 0.375 nan 8.280 nan 0.000 0.547 156 L N 4.095 125.356 121.223 0.063 0.000 2.313 156 L HA 0.428 4.745 4.340 -0.037 0.000 0.282 156 L C -0.837 176.067 176.870 0.057 0.000 1.092 156 L CA -0.187 54.690 54.840 0.063 0.000 0.831 156 L CB -0.469 41.638 42.059 0.080 0.000 1.159 156 L HN 0.596 nan 8.230 nan 0.000 0.442 157 I N 2.191 122.733 120.570 -0.046 0.000 3.108 157 I HA 0.975 5.122 4.170 -0.037 0.000 0.312 157 I C -0.454 175.597 176.117 -0.110 0.000 1.095 157 I CA -0.394 60.788 61.300 -0.196 0.000 1.000 157 I CB 2.202 39.831 38.000 -0.618 0.000 1.229 157 I HN 0.623 nan 8.210 nan 0.000 0.454 158 S N 1.838 117.404 115.700 -0.225 0.000 2.565 158 S HA 0.924 5.372 4.470 -0.037 0.000 0.269 158 S C -0.855 173.519 174.600 -0.376 0.000 1.153 158 S CA -0.181 57.764 58.200 -0.425 0.000 0.835 158 S CB 1.333 64.138 63.200 -0.658 0.000 1.122 158 S HN 1.885 nan 8.310 nan 0.000 0.462 159 V N -1.266 118.406 119.914 -0.404 0.000 3.130 159 V HA 0.696 4.794 4.120 -0.037 0.000 0.310 159 V C -0.347 175.590 176.094 -0.262 0.000 1.158 159 V CA -1.343 60.795 62.300 -0.270 0.000 1.029 159 V CB 1.510 33.223 31.823 -0.184 0.000 1.057 159 V HN 1.230 nan 8.190 nan 0.000 0.436 160 K N 1.569 121.864 120.400 -0.175 0.000 2.447 160 K HA 0.256 4.554 4.320 -0.037 0.000 0.281 160 K C -0.329 176.220 176.600 -0.086 0.000 1.031 160 K CA -0.480 55.732 56.287 -0.125 0.000 1.019 160 K CB 0.626 33.079 32.500 -0.077 0.000 0.918 160 K HN 0.743 nan 8.250 nan 0.000 0.476 161 L N 4.986 126.163 121.223 -0.076 0.000 2.559 161 L HA 0.092 4.409 4.340 -0.037 0.000 0.274 161 L C 1.073 177.922 176.870 -0.034 0.000 1.205 161 L CA 2.178 56.984 54.840 -0.056 0.000 0.907 161 L CB 0.319 42.337 42.059 -0.068 0.000 1.153 161 L HN 0.999 nan 8.230 nan 0.000 0.490 162 G N 2.771 111.555 108.800 -0.026 0.000 2.238 162 G HA2 -0.182 3.756 3.960 -0.037 0.000 0.217 162 G HA3 -0.182 3.756 3.960 -0.037 0.000 0.217 162 G C 0.222 175.118 174.900 -0.007 0.000 0.996 162 G CA -0.129 44.963 45.100 -0.012 0.000 0.632 162 G HN 0.548 nan 8.290 nan 0.000 0.503 163 K N 1.140 121.531 120.400 -0.015 0.000 2.130 163 K HA 0.560 4.858 4.320 -0.037 0.000 0.268 163 K C 0.534 177.131 176.600 -0.005 0.000 0.983 163 K CA -0.825 55.446 56.287 -0.027 0.000 0.893 163 K CB 1.556 34.024 32.500 -0.054 0.000 1.066 163 K HN 0.179 nan 8.250 nan 0.000 0.450 164 I N 4.510 125.070 120.570 -0.017 0.000 2.517 164 I HA 0.058 4.205 4.170 -0.037 0.000 0.285 164 I C -1.883 174.204 176.117 -0.049 0.000 1.106 164 I CA -2.493 58.807 61.300 0.001 0.000 1.402 164 I CB 0.067 38.063 38.000 -0.007 0.000 1.399 164 I HN 0.146 nan 8.210 nan 0.000 0.535 165 P HA 0.117 nan 4.420 nan 0.000 0.260 165 P C -0.016 177.214 177.300 -0.117 0.000 1.651 165 P CA -0.114 62.911 63.100 -0.125 0.000 1.139 165 P CB -0.265 31.322 31.700 -0.188 0.000 1.756 166 T N -1.616 112.881 114.554 -0.096 0.000 2.910 166 T HA 0.258 4.586 4.350 -0.037 0.000 0.279 166 T C 1.469 176.140 174.700 -0.048 0.000 0.989 166 T CA -0.702 61.353 62.100 -0.075 0.000 0.968 166 T CB 0.298 69.122 68.868 -0.074 0.000 1.135 166 T HN -0.075 nan 8.240 nan 0.000 0.562 167 V N 1.095 121.000 119.914 -0.014 0.000 2.287 167 V HA -0.160 3.938 4.120 -0.037 0.000 0.248 167 V C 2.725 178.833 176.094 0.025 0.000 1.053 167 V CA 2.135 64.455 62.300 0.034 0.000 1.027 167 V CB -0.976 30.863 31.823 0.027 0.000 0.646 167 V HN 0.905 nan 8.190 nan 0.000 0.447 168 E N -0.335 119.856 120.200 -0.016 0.000 2.170 168 E HA -0.115 4.213 4.350 -0.037 0.000 0.191 168 E C 1.998 178.575 176.600 -0.038 0.000 0.981 168 E CA 0.766 57.150 56.400 -0.028 0.000 0.830 168 E CB -0.161 29.516 29.700 -0.040 0.000 0.775 168 E HN 0.503 nan 8.360 nan 0.000 0.470 169 N N 0.544 119.210 118.700 -0.055 0.000 2.270 169 N HA -0.011 4.706 4.740 -0.037 0.000 0.181 169 N C 0.377 175.832 175.510 -0.092 0.000 1.016 169 N CA 0.403 53.408 53.050 -0.075 0.000 0.870 169 N CB 0.159 38.595 38.487 -0.086 0.000 0.979 169 N HN -0.082 nan 8.380 nan 0.000 0.431 170 S N 0.208 115.853 115.700 -0.091 0.000 2.614 170 S HA 0.343 4.791 4.470 -0.037 0.000 0.265 170 S C 0.218 174.755 174.600 -0.103 0.000 1.303 170 S CA -0.495 57.614 58.200 -0.152 0.000 1.000 170 S CB 1.505 64.560 63.200 -0.240 0.000 0.935 170 S HN 0.161 nan 8.310 nan 0.000 0.551 171 I N 0.992 121.437 120.570 -0.208 0.000 2.509 171 I HA 0.470 4.618 4.170 -0.037 0.000 0.293 171 I C -1.609 174.316 176.117 -0.321 0.000 1.020 171 I CA -0.955 60.221 61.300 -0.207 0.000 1.088 171 I CB 0.885 38.678 38.000 -0.345 0.000 1.267 171 I HN 0.492 nan 8.210 nan 0.000 0.430 172 F N 6.649 126.390 119.950 -0.348 0.000 2.391 172 F HA 0.345 4.842 4.527 -0.049 0.000 0.359 172 F C 1.289 176.950 175.800 -0.232 0.000 1.122 172 F CA -0.345 57.519 58.000 -0.226 0.000 1.120 172 F CB 0.684 39.584 39.000 -0.167 0.000 1.142 172 F HN 0.556 nan 8.300 nan 0.000 0.483 173 H N 3.716 122.803 119.070 0.029 0.000 2.344 173 H HA 0.202 4.738 4.556 -0.033 0.000 0.307 173 H C 0.446 175.815 175.328 0.068 0.000 1.057 173 H CA 1.221 57.206 56.048 -0.104 0.000 1.373 173 H CB 0.545 30.116 29.762 -0.319 0.000 1.421 173 H HN 0.559 nan 8.280 nan 0.000 0.532 174 M N -1.333 118.422 119.600 0.258 0.000 2.732 174 M HA 0.597 5.054 4.480 -0.037 0.000 0.272 174 M C -1.603 174.603 176.300 -0.157 0.000 1.203 174 M CA -0.991 54.428 55.300 0.197 0.000 0.841 174 M CB 2.363 35.114 32.600 0.253 0.000 1.685 174 M HN -0.072 nan 8.290 nan 0.000 0.492 175 A N 1.638 124.188 122.820 -0.450 0.000 2.488 175 A HA 0.756 5.054 4.320 -0.037 0.000 0.249 175 A C 0.017 177.353 177.584 -0.414 0.000 1.083 175 A CA 0.438 51.959 52.037 -0.860 0.000 0.768 175 A CB -0.461 18.266 19.000 -0.455 0.000 1.017 175 A HN 1.874 nan 8.150 nan 0.000 0.496 176 A N 2.441 125.054 122.820 -0.345 0.000 2.583 176 A HA 0.548 4.845 4.320 -0.037 0.000 0.298 176 A C -0.278 177.232 177.584 -0.124 0.000 1.055 176 A CA -0.216 51.643 52.037 -0.296 0.000 0.714 176 A CB 0.307 19.198 19.000 -0.181 0.000 1.277 176 A HN 1.569 nan 8.150 nan 0.000 0.406 177 W N 1.224 122.517 121.300 -0.011 0.000 2.846 177 W HA 0.563 5.201 4.660 -0.037 0.000 0.391 177 W C -0.026 176.509 176.519 0.026 0.000 1.011 177 W CA 0.253 57.597 57.345 -0.001 0.000 1.832 177 W CB 0.266 29.729 29.460 0.005 0.000 1.151 177 W HN 0.855 nan 8.180 nan 0.000 0.582 178 S N 0.520 116.316 115.700 0.160 0.000 2.566 178 S HA 0.709 5.157 4.470 -0.037 0.000 0.273 178 S C -0.498 174.112 174.600 0.016 0.000 1.157 178 S CA -0.014 58.283 58.200 0.161 0.000 0.938 178 S CB 1.371 64.713 63.200 0.236 0.000 1.087 178 S HN 0.300 nan 8.310 nan 0.000 0.474 179 G N 1.285 110.115 108.800 0.050 0.000 2.866 179 G HA2 0.828 4.766 3.960 -0.037 0.000 0.289 179 G HA3 0.828 4.766 3.960 -0.037 0.000 0.289 179 G C -1.097 173.746 174.900 -0.095 0.000 1.396 179 G CA -0.430 44.679 45.100 0.016 0.000 0.848 179 G HN 1.031 nan 8.290 nan 0.000 0.515 180 S N -2.392 113.241 115.700 -0.113 0.000 2.627 180 S HA 0.843 5.290 4.470 -0.037 0.000 0.268 180 S C -1.308 173.204 174.600 -0.146 0.000 1.130 180 S CA 0.458 58.462 58.200 -0.327 0.000 0.819 180 S CB 1.215 64.233 63.200 -0.304 0.000 1.100 180 S HN 2.344 nan 8.310 nan 0.000 0.465 181 A N 0.392 123.111 122.820 -0.167 0.000 2.601 181 A HA 0.864 5.162 4.320 -0.037 0.000 0.291 181 A C -1.020 176.586 177.584 0.037 0.000 1.075 181 A CA -0.127 51.799 52.037 -0.185 0.000 0.671 181 A CB 0.527 19.081 19.000 -0.743 0.000 1.277 181 A HN 2.279 nan 8.150 nan 0.000 0.417 182 c N -0.790 117.892 118.600 0.137 0.000 3.289 182 c HA 0.765 5.313 4.570 -0.037 0.000 0.354 182 c C -0.885 173.230 174.090 0.042 0.000 1.201 182 c CA -0.762 55.676 56.329 0.181 0.000 1.199 182 c CB 0.306 42.868 42.510 0.087 0.000 1.511 182 c HN 1.351 nan 8.230 nan 0.000 0.506 183 H N 0.868 119.760 119.070 -0.296 0.000 2.458 183 H HA 0.559 5.092 4.556 -0.038 0.000 0.330 183 H C 0.618 175.802 175.328 -0.240 0.000 1.111 183 H CA 0.373 56.058 56.048 -0.604 0.000 1.245 183 H CB 1.459 30.549 29.762 -1.120 0.000 1.456 183 H HN 0.833 nan 8.280 nan 0.000 0.488 184 D N 2.185 122.394 120.400 -0.318 0.000 2.349 184 D HA 0.157 4.775 4.640 -0.037 0.000 0.214 184 D C 1.487 177.870 176.300 0.138 0.000 1.063 184 D CA 0.583 54.569 54.000 -0.023 0.000 0.847 184 D CB 0.503 41.343 40.800 0.067 0.000 0.933 184 D HN 0.814 nan 8.370 nan 0.000 0.513 185 G N 0.482 109.335 108.800 0.088 0.000 2.307 185 G HA2 -0.291 3.646 3.960 -0.037 0.000 0.210 185 G HA3 -0.291 3.646 3.960 -0.037 0.000 0.210 185 G C 1.174 176.108 174.900 0.056 0.000 1.005 185 G CA 0.199 45.403 45.100 0.173 0.000 0.634 185 G HN 0.386 nan 8.290 nan 0.000 0.496 186 K N -0.219 120.106 120.400 -0.126 0.000 2.387 186 K HA 0.436 4.734 4.320 -0.037 0.000 0.197 186 K C 0.530 176.952 176.600 -0.297 0.000 1.127 186 K CA 0.867 57.050 56.287 -0.173 0.000 0.950 186 K CB 0.877 33.245 32.500 -0.220 0.000 1.017 186 K HN 0.285 nan 8.250 nan 0.000 0.519 187 E N -0.660 119.156 120.200 -0.641 0.000 2.401 187 E HA 0.193 4.520 4.350 -0.037 0.000 0.280 187 E C -2.008 174.059 176.600 -0.888 0.000 1.039 187 E CA -0.681 55.301 56.400 -0.695 0.000 0.814 187 E CB 0.617 29.878 29.700 -0.731 0.000 1.275 187 E HN 0.010 nan 8.360 nan 0.000 0.448 188 W N 1.644 122.630 121.300 -0.523 0.000 2.287 188 W HA 0.447 5.088 4.660 -0.031 0.000 0.313 188 W C -0.020 176.151 176.519 -0.580 0.000 1.267 188 W CA -0.210 56.853 57.345 -0.470 0.000 1.201 188 W CB 1.652 30.855 29.460 -0.428 0.000 1.196 188 W HN 0.182 nan 8.180 nan 0.000 0.536 189 T N 3.863 118.318 114.554 -0.165 0.000 2.795 189 T HA 0.361 4.688 4.350 -0.037 0.000 0.282 189 T C -1.149 173.373 174.700 -0.297 0.000 0.980 189 T CA -0.382 61.675 62.100 -0.071 0.000 1.012 189 T CB 0.342 69.254 68.868 0.073 0.000 0.936 189 T HN 0.062 nan 8.240 nan 0.000 0.457 190 Y N 2.156 122.487 120.300 0.052 0.000 2.364 190 Y HA 0.649 5.177 4.550 -0.038 0.000 0.340 190 Y C -0.017 175.855 175.900 -0.045 0.000 0.975 190 Y CA -1.170 56.891 58.100 -0.065 0.000 1.089 190 Y CB 1.067 39.455 38.460 -0.121 0.000 1.192 190 Y HN 0.468 nan 8.280 nan 0.000 0.454 191 I N 2.340 122.943 120.570 0.055 0.000 2.465 191 I HA 0.756 4.903 4.170 -0.037 0.000 0.291 191 I C 0.030 176.140 176.117 -0.011 0.000 1.014 191 I CA -0.405 60.900 61.300 0.008 0.000 1.093 191 I CB 2.184 40.155 38.000 -0.049 0.000 1.267 191 I HN 0.791 nan 8.210 nan 0.000 0.431 192 G N 5.074 113.856 108.800 -0.031 0.000 2.740 192 G HA2 0.616 4.553 3.960 -0.037 0.000 0.296 192 G HA3 0.616 4.553 3.960 -0.037 0.000 0.296 192 G C -1.590 173.195 174.900 -0.192 0.000 1.439 192 G CA -0.416 44.627 45.100 -0.095 0.000 1.066 192 G HN 0.303 nan 8.290 nan 0.000 0.527 193 V N 3.093 122.809 119.914 -0.330 0.000 2.435 193 V HA 0.665 4.762 4.120 -0.037 0.000 0.290 193 V C -0.431 175.003 176.094 -1.101 0.000 1.030 193 V CA -0.520 61.447 62.300 -0.554 0.000 0.881 193 V CB 1.325 32.838 31.823 -0.517 0.000 0.983 193 V HN 0.989 nan 8.190 nan 0.000 0.445 194 D N 2.599 122.442 120.400 -0.928 0.000 2.958 194 D HA 0.769 5.387 4.640 -0.037 0.000 0.306 194 D C 0.100 176.218 176.300 -0.303 0.000 1.226 194 D CA 0.094 53.468 54.000 -1.045 0.000 1.032 194 D CB 1.466 41.926 40.800 -0.567 0.000 1.400 194 D HN 1.201 nan 8.370 nan 0.000 0.587 195 G N -0.693 108.149 108.800 0.070 0.000 2.592 195 G HA2 0.128 4.066 3.960 -0.037 0.000 0.684 195 G HA3 0.128 4.066 3.960 -0.037 0.000 0.684 195 G C -2.936 172.168 174.900 0.341 0.000 1.291 195 G CA -0.428 44.779 45.100 0.178 0.000 0.891 195 G HN 0.690 nan 8.290 nan 0.000 0.544 196 P HA 0.439 nan 4.420 nan 0.000 0.276 196 P C 0.689 178.085 177.300 0.159 0.000 1.252 196 P CA -0.260 62.940 63.100 0.166 0.000 0.802 196 P CB 1.097 32.855 31.700 0.096 0.000 1.035 197 E N 1.317 121.560 120.200 0.071 0.000 2.095 197 E HA -0.258 4.070 4.350 -0.037 0.000 0.212 197 E C 1.481 178.104 176.600 0.039 0.000 1.044 197 E CA 2.455 58.864 56.400 0.015 0.000 0.857 197 E CB -1.044 28.640 29.700 -0.027 0.000 0.764 197 E HN 0.732 nan 8.360 nan 0.000 0.462 198 N N -1.225 117.496 118.700 0.036 0.000 2.398 198 N HA -0.048 4.670 4.740 -0.037 0.000 0.188 198 N C 0.382 175.916 175.510 0.040 0.000 1.122 198 N CA 0.275 53.341 53.050 0.027 0.000 0.866 198 N CB 0.276 38.773 38.487 0.016 0.000 0.970 198 N HN -0.081 nan 8.380 nan 0.000 0.462 199 N N 0.334 119.076 118.700 0.070 0.000 2.581 199 N HA 0.210 4.927 4.740 -0.037 0.000 0.274 199 N C -1.017 174.559 175.510 0.110 0.000 1.629 199 N CA -0.229 52.868 53.050 0.079 0.000 0.884 199 N CB 0.726 39.253 38.487 0.067 0.000 1.423 199 N HN 0.352 nan 8.380 nan 0.000 0.507 200 A N 0.354 123.260 122.820 0.145 0.000 2.387 200 A HA 0.510 4.808 4.320 -0.037 0.000 0.251 200 A C -0.262 177.354 177.584 0.054 0.000 1.113 200 A CA 0.108 52.243 52.037 0.164 0.000 0.794 200 A CB 0.318 19.528 19.000 0.349 0.000 1.069 200 A HN 0.424 nan 8.150 nan 0.000 0.506 201 L N -0.122 121.074 121.223 -0.045 0.000 2.516 201 L HA 0.548 4.865 4.340 -0.037 0.000 0.267 201 L C -0.982 175.800 176.870 -0.147 0.000 0.957 201 L CA -0.258 54.522 54.840 -0.099 0.000 0.860 201 L CB 1.721 43.716 42.059 -0.107 0.000 1.265 201 L HN 0.735 nan 8.230 nan 0.000 0.403 202 L N 5.051 126.220 121.223 -0.090 0.000 2.305 202 L HA 0.523 4.841 4.340 -0.037 0.000 0.281 202 L C -0.776 176.058 176.870 -0.060 0.000 1.085 202 L CA -0.087 54.707 54.840 -0.076 0.000 0.813 202 L CB 0.403 42.461 42.059 -0.001 0.000 1.157 202 L HN 0.636 nan 8.230 nan 0.000 0.436 203 K N 6.580 126.948 120.400 -0.053 0.000 2.324 203 K HA 0.588 4.885 4.320 -0.037 0.000 0.253 203 K C -1.298 175.335 176.600 0.056 0.000 0.932 203 K CA -0.642 55.649 56.287 0.008 0.000 0.799 203 K CB 2.501 35.009 32.500 0.014 0.000 1.154 203 K HN 0.516 nan 8.250 nan 0.000 0.425 204 I N 2.143 122.769 120.570 0.095 0.000 2.509 204 I HA 0.351 4.498 4.170 -0.037 0.000 0.293 204 I C -0.623 175.581 176.117 0.146 0.000 1.020 204 I CA -0.828 60.531 61.300 0.098 0.000 1.088 204 I CB 1.995 40.026 38.000 0.051 0.000 1.267 204 I HN 0.465 nan 8.210 nan 0.000 0.430 205 K N 5.608 126.096 120.400 0.147 0.000 2.471 205 K HA 0.375 4.673 4.320 -0.037 0.000 0.252 205 K C -2.012 174.737 176.600 0.248 0.000 0.938 205 K CA -0.601 55.738 56.287 0.088 0.000 0.796 205 K CB 1.884 34.320 32.500 -0.106 0.000 1.161 205 K HN 0.500 nan 8.250 nan 0.000 0.425 206 Y N 4.571 124.903 120.300 0.053 0.000 2.402 206 Y HA 0.362 4.892 4.550 -0.033 0.000 0.332 206 Y C 0.666 176.635 175.900 0.114 0.000 0.960 206 Y CA 0.873 59.016 58.100 0.073 0.000 1.228 206 Y CB 1.090 39.569 38.460 0.032 0.000 1.120 206 Y HN 1.021 nan 8.280 nan 0.000 0.491 207 G N 4.774 113.541 108.800 -0.056 0.000 2.620 207 G HA2 -0.351 3.587 3.960 -0.037 0.000 0.315 207 G HA3 -0.351 3.587 3.960 -0.037 0.000 0.315 207 G C 0.887 175.868 174.900 0.135 0.000 1.179 207 G CA 0.812 45.952 45.100 0.067 0.000 0.971 207 G HN 0.509 nan 8.290 nan 0.000 0.544 208 E N 1.456 121.681 120.200 0.042 0.000 2.415 208 E HA 0.461 4.788 4.350 -0.037 0.000 0.197 208 E C 1.420 177.959 176.600 -0.103 0.000 1.007 208 E CA 0.801 57.188 56.400 -0.022 0.000 0.890 208 E CB 0.328 30.034 29.700 0.011 0.000 0.891 208 E HN 0.921 nan 8.360 nan 0.000 0.496 209 A N 1.016 123.814 122.820 -0.037 0.000 2.301 209 A HA 0.397 4.695 4.320 -0.037 0.000 0.298 209 A C -0.846 176.677 177.584 -0.102 0.000 1.185 209 A CA -0.415 51.614 52.037 -0.012 0.000 0.830 209 A CB -0.099 18.958 19.000 0.095 0.000 1.112 209 A HN -0.020 nan 8.150 nan 0.000 0.508 210 Y N 1.673 122.039 120.300 0.108 0.000 2.465 210 Y HA 0.250 4.777 4.550 -0.038 0.000 0.331 210 Y C 1.733 177.682 175.900 0.082 0.000 1.102 210 Y CA 0.993 59.148 58.100 0.092 0.000 1.358 210 Y CB 0.837 39.334 38.460 0.062 0.000 1.213 210 Y HN 0.790 nan 8.280 nan 0.000 0.525 211 T N -2.836 111.827 114.554 0.183 0.000 2.980 211 T HA 0.241 4.569 4.350 -0.037 0.000 0.252 211 T C -0.143 174.605 174.700 0.079 0.000 0.962 211 T CA 0.053 62.221 62.100 0.113 0.000 0.932 211 T CB 0.563 69.477 68.868 0.077 0.000 1.188 211 T HN 0.478 nan 8.240 nan 0.000 0.500 212 D N 0.655 121.105 120.400 0.083 0.000 2.671 212 D HA 0.533 5.151 4.640 -0.037 0.000 0.273 212 D C -1.444 174.883 176.300 0.044 0.000 1.264 212 D CA -0.017 54.015 54.000 0.053 0.000 0.788 212 D CB 2.245 43.063 40.800 0.029 0.000 1.324 212 D HN 0.350 nan 8.370 nan 0.000 0.424 213 T N -1.773 112.794 114.554 0.022 0.000 2.883 213 T HA 0.645 4.973 4.350 -0.037 0.000 0.301 213 T C -1.534 173.165 174.700 -0.002 0.000 1.158 213 T CA -0.669 61.412 62.100 -0.032 0.000 1.007 213 T CB 1.496 70.277 68.868 -0.145 0.000 1.186 213 T HN 0.312 nan 8.240 nan 0.000 0.499 214 Y N 1.015 121.206 120.300 -0.183 0.000 2.462 214 Y HA 0.527 5.055 4.550 -0.038 0.000 0.346 214 Y C -0.263 175.521 175.900 -0.193 0.000 0.976 214 Y CA -0.853 57.175 58.100 -0.120 0.000 1.044 214 Y CB 1.632 40.080 38.460 -0.021 0.000 1.230 214 Y HN 0.799 nan 8.280 nan 0.000 0.455 215 H N 2.367 121.264 119.070 -0.289 0.000 2.472 215 H HA 0.184 4.718 4.556 -0.037 0.000 0.335 215 H C -0.169 175.124 175.328 -0.058 0.000 1.136 215 H CA -0.410 55.553 56.048 -0.143 0.000 1.264 215 H CB 2.040 31.708 29.762 -0.157 0.000 1.486 215 H HN 0.616 nan 8.280 nan 0.000 0.517 216 S N 2.003 117.773 115.700 0.116 0.000 2.563 216 S HA -0.103 4.345 4.470 -0.037 0.000 0.294 216 S C 0.667 175.300 174.600 0.055 0.000 1.279 216 S CA 0.088 58.311 58.200 0.038 0.000 1.069 216 S CB -0.181 63.033 63.200 0.024 0.000 0.828 216 S HN 0.642 nan 8.310 nan 0.000 0.497 217 Y N 2.572 122.923 120.300 0.084 0.000 2.426 217 Y HA 0.671 5.198 4.550 -0.038 0.000 0.249 217 Y C 1.188 177.123 175.900 0.058 0.000 1.103 217 Y CA 0.039 58.179 58.100 0.067 0.000 1.256 217 Y CB -0.226 38.301 38.460 0.112 0.000 1.208 217 Y HN 0.593 nan 8.280 nan 0.000 0.519 218 A N 0.342 123.014 122.820 -0.248 0.000 2.508 218 A HA 0.271 4.568 4.320 -0.037 0.000 0.250 218 A C 0.408 177.944 177.584 -0.079 0.000 1.208 218 A CA 0.007 51.986 52.037 -0.095 0.000 0.960 218 A CB -0.650 18.279 19.000 -0.119 0.000 1.099 218 A HN 0.457 nan 8.150 nan 0.000 0.542 219 N N 0.101 118.751 118.700 -0.084 0.000 2.725 219 N HA -0.172 4.545 4.740 -0.037 0.000 0.249 219 N C -0.547 174.945 175.510 -0.031 0.000 1.103 219 N CA 1.037 54.067 53.050 -0.034 0.000 0.707 219 N CB -1.048 37.434 38.487 -0.008 0.000 1.043 219 N HN 0.440 nan 8.380 nan 0.000 0.553 220 N N 0.786 119.453 118.700 -0.055 0.000 2.653 220 N HA 0.296 5.014 4.740 -0.037 0.000 0.261 220 N C -0.832 174.658 175.510 -0.034 0.000 1.216 220 N CA -0.463 52.564 53.050 -0.038 0.000 0.784 220 N CB 0.261 38.724 38.487 -0.041 0.000 1.327 220 N HN 0.268 nan 8.380 nan 0.000 0.539 221 I N 1.132 121.707 120.570 0.008 0.000 7.474 221 I HA -0.334 3.813 4.170 -0.037 0.000 0.126 221 I C 0.063 176.249 176.117 0.114 0.000 1.805 221 I CA 0.023 61.361 61.300 0.063 0.000 2.128 221 I CB -0.825 37.152 38.000 -0.038 0.000 3.592 221 I HN 0.388 nan 8.210 nan 0.000 0.196 222 L N 4.645 125.946 121.223 0.129 0.000 2.543 222 L HA 0.343 4.661 4.340 -0.037 0.000 0.285 222 L C 0.599 177.586 176.870 0.194 0.000 1.236 222 L CA 1.139 56.028 54.840 0.080 0.000 0.871 222 L CB 0.398 42.493 42.059 0.061 0.000 1.121 222 L HN 0.472 nan 8.230 nan 0.000 0.501 223 R N 1.784 122.356 120.500 0.120 0.000 2.680 223 R HA 0.606 4.924 4.340 -0.037 0.000 0.269 223 R C -1.002 175.334 176.300 0.060 0.000 1.026 223 R CA -0.305 55.887 56.100 0.154 0.000 0.889 223 R CB 1.962 32.338 30.300 0.126 0.000 1.241 223 R HN 0.802 nan 8.270 nan 0.000 0.463 224 T N -0.908 113.673 114.554 0.046 0.000 2.604 224 T HA 0.197 4.525 4.350 -0.037 0.000 0.267 224 T C 0.318 174.994 174.700 -0.040 0.000 0.923 224 T CA -0.342 61.739 62.100 -0.032 0.000 1.077 224 T CB 1.576 70.400 68.868 -0.073 0.000 1.392 224 T HN 0.580 nan 8.240 nan 0.000 0.531 225 Q N -0.003 119.732 119.800 -0.108 0.000 2.119 225 Q HA -0.021 4.296 4.340 -0.037 0.000 0.201 225 Q C -0.126 175.801 176.000 -0.120 0.000 0.972 225 Q CA 1.241 56.969 55.803 -0.126 0.000 0.847 225 Q CB 0.083 28.712 28.738 -0.181 0.000 0.903 225 Q HN 0.600 nan 8.270 nan 0.000 0.433 226 E N -0.215 119.887 120.200 -0.163 0.000 2.637 226 E HA -0.173 4.154 4.350 -0.037 0.000 0.265 226 E C -0.561 175.769 176.600 -0.449 0.000 1.073 226 E CA 1.142 57.459 56.400 -0.138 0.000 0.778 226 E CB -2.214 27.587 29.700 0.167 0.000 1.362 226 E HN 0.454 nan 8.360 nan 0.000 0.413 227 S N -2.598 112.595 115.700 -0.845 0.000 2.672 227 S HA 0.750 5.198 4.470 -0.037 0.000 0.271 227 S C -0.315 173.737 174.600 -0.913 0.000 1.171 227 S CA -0.624 56.965 58.200 -1.017 0.000 0.817 227 S CB 1.705 64.761 63.200 -0.240 0.000 1.150 227 S HN 0.674 nan 8.310 nan 0.000 0.478 228 A N 0.725 123.309 122.820 -0.393 0.000 2.546 228 A HA 0.471 4.768 4.320 -0.037 0.000 0.243 228 A C 1.026 178.567 177.584 -0.072 0.000 1.063 228 A CA -0.083 51.909 52.037 -0.076 0.000 0.757 228 A CB -1.553 17.573 19.000 0.211 0.000 0.991 228 A HN 1.595 nan 8.150 nan 0.000 0.503 229 c N 2.001 120.567 118.600 -0.058 0.000 2.711 229 c HA 0.524 5.071 4.570 -0.037 0.000 0.306 229 c C 0.333 174.450 174.090 0.044 0.000 1.479 229 c CA -1.267 55.053 56.329 -0.015 0.000 2.271 229 c CB -0.138 42.356 42.510 -0.027 0.000 2.155 229 c HN 0.794 nan 8.230 nan 0.000 0.674 230 N N -0.379 118.352 118.700 0.052 0.000 2.480 230 N HA 0.390 5.108 4.740 -0.037 0.000 0.289 230 N C -1.646 174.009 175.510 0.242 0.000 1.073 230 N CA -0.129 52.973 53.050 0.086 0.000 0.885 230 N CB 1.734 40.068 38.487 -0.256 0.000 1.421 230 N HN 0.742 nan 8.380 nan 0.000 0.503 231 c N 2.738 121.523 118.600 0.308 0.000 2.351 231 c HA 0.655 5.202 4.570 -0.037 0.000 0.326 231 c C 0.515 174.700 174.090 0.158 0.000 1.272 231 c CA -0.797 55.642 56.329 0.184 0.000 1.650 231 c CB 0.080 42.602 42.510 0.019 0.000 2.257 231 c HN 0.661 nan 8.230 nan 0.000 0.505 232 I N 1.965 122.558 120.570 0.038 0.000 2.569 232 I HA 0.576 4.723 4.170 -0.037 0.000 0.290 232 I C 0.802 176.640 176.117 -0.465 0.000 1.088 232 I CA 0.340 61.475 61.300 -0.273 0.000 1.047 232 I CB 1.543 39.453 38.000 -0.149 0.000 1.237 232 I HN 0.933 nan 8.210 nan 0.000 0.421 233 G N 4.755 113.005 108.800 -0.917 0.000 2.321 233 G HA2 -0.175 3.763 3.960 -0.037 0.000 0.287 233 G HA3 -0.175 3.763 3.960 -0.037 0.000 0.287 233 G C 1.042 175.290 174.900 -1.087 0.000 1.018 233 G CA 0.627 45.253 45.100 -0.790 0.000 0.855 233 G HN 2.042 nan 8.290 nan 0.000 0.507 234 G N -1.573 106.522 108.800 -1.174 0.000 2.179 234 G HA2 -0.313 3.624 3.960 -0.037 0.000 0.260 234 G HA3 -0.313 3.624 3.960 -0.037 0.000 0.260 234 G C 0.180 174.563 174.900 -0.861 0.000 0.977 234 G CA 0.445 44.559 45.100 -1.643 0.000 0.641 234 G HN 1.020 nan 8.290 nan 0.000 0.533 235 N N 0.376 118.733 118.700 -0.572 0.000 2.422 235 N HA 0.498 5.215 4.740 -0.037 0.000 0.266 235 N C -0.276 175.014 175.510 -0.367 0.000 1.007 235 N CA 0.134 52.909 53.050 -0.458 0.000 0.941 235 N CB 1.348 39.611 38.487 -0.374 0.000 1.115 235 N HN 0.236 nan 8.380 nan 0.000 0.492 236 c N 2.735 121.087 118.600 -0.413 0.000 2.351 236 c HA 0.490 5.037 4.570 -0.037 0.000 0.326 236 c C -0.296 173.582 174.090 -0.353 0.000 1.272 236 c CA -0.805 55.388 56.329 -0.228 0.000 1.650 236 c CB -0.820 41.606 42.510 -0.140 0.000 2.257 236 c HN 0.575 nan 8.230 nan 0.000 0.505 237 Y N 2.320 122.592 120.300 -0.047 0.000 2.377 237 Y HA 0.710 5.237 4.550 -0.038 0.000 0.339 237 Y C -0.098 175.814 175.900 0.019 0.000 1.011 237 Y CA -0.742 57.347 58.100 -0.018 0.000 1.093 237 Y CB 1.308 39.738 38.460 -0.049 0.000 1.201 237 Y HN 0.549 nan 8.280 nan 0.000 0.455 238 L N 4.894 126.223 121.223 0.177 0.000 2.436 238 L HA 0.540 4.858 4.340 -0.037 0.000 0.268 238 L C -1.091 175.715 176.870 -0.106 0.000 0.974 238 L CA -0.792 54.064 54.840 0.027 0.000 0.826 238 L CB 1.763 43.773 42.059 -0.082 0.000 1.291 238 L HN 0.709 nan 8.230 nan 0.000 0.406 239 M N 6.373 125.779 119.600 -0.323 0.000 2.249 239 M HA 0.535 4.992 4.480 -0.037 0.000 0.351 239 M C -0.990 175.060 176.300 -0.417 0.000 1.180 239 M CA -0.393 54.413 55.300 -0.823 0.000 1.127 239 M CB 0.947 33.076 32.600 -0.785 0.000 1.546 239 M HN 0.736 nan 8.290 nan 0.000 0.461 240 I N 0.356 120.702 120.570 -0.373 0.000 3.074 240 I HA 0.781 4.929 4.170 -0.037 0.000 0.310 240 I C -0.921 175.170 176.117 -0.043 0.000 1.153 240 I CA -0.593 60.621 61.300 -0.144 0.000 0.993 240 I CB 2.559 40.520 38.000 -0.066 0.000 1.237 240 I HN 0.625 nan 8.210 nan 0.000 0.443 241 T N 0.627 115.203 114.554 0.037 0.000 2.787 241 T HA 0.510 4.838 4.350 -0.037 0.000 0.297 241 T C -2.134 172.558 174.700 -0.013 0.000 1.221 241 T CA -0.218 61.930 62.100 0.080 0.000 1.006 241 T CB 1.843 70.727 68.868 0.026 0.000 1.328 241 T HN 0.915 nan 8.240 nan 0.000 0.509 242 D N -0.830 119.505 120.400 -0.107 0.000 2.769 242 D HA 0.602 5.220 4.640 -0.037 0.000 0.219 242 D C -0.347 175.841 176.300 -0.187 0.000 1.245 242 D CA 0.997 54.830 54.000 -0.278 0.000 0.801 242 D CB 1.634 41.932 40.800 -0.836 0.000 1.598 242 D HN 1.080 nan 8.370 nan 0.000 0.485 243 G N 0.640 109.357 108.800 -0.138 0.000 2.346 243 G HA2 0.320 4.258 3.960 -0.037 0.000 0.294 243 G HA3 0.320 4.258 3.960 -0.037 0.000 0.294 243 G C -1.199 173.656 174.900 -0.074 0.000 1.294 243 G CA -0.176 44.867 45.100 -0.096 0.000 0.962 243 G HN 0.561 nan 8.290 nan 0.000 0.508 244 S N -0.220 115.446 115.700 -0.056 0.000 2.523 244 S HA 0.553 5.000 4.470 -0.037 0.000 0.275 244 S C 1.659 176.266 174.600 0.012 0.000 1.281 244 S CA 0.866 59.053 58.200 -0.021 0.000 1.050 244 S CB 1.015 64.214 63.200 -0.002 0.000 0.937 244 S HN 2.053 nan 8.310 nan 0.000 0.492 245 A N 4.178 127.020 122.820 0.036 0.000 2.125 245 A HA 0.009 4.307 4.320 -0.037 0.000 0.219 245 A C 2.098 179.743 177.584 0.103 0.000 1.156 245 A CA 1.685 53.781 52.037 0.100 0.000 0.671 245 A CB -0.450 18.577 19.000 0.046 0.000 0.794 245 A HN 0.724 nan 8.150 nan 0.000 0.459 246 S N -2.075 113.647 115.700 0.036 0.000 2.524 246 S HA 0.392 4.839 4.470 -0.037 0.000 0.215 246 S C 1.062 175.621 174.600 -0.068 0.000 0.986 246 S CA 0.367 58.545 58.200 -0.037 0.000 0.911 246 S CB 0.429 63.608 63.200 -0.036 0.000 0.805 246 S HN 0.795 nan 8.310 nan 0.000 0.501 247 G N 0.976 109.789 108.800 0.022 0.000 3.340 247 G HA2 0.463 4.400 3.960 -0.037 0.000 0.176 247 G HA3 0.463 4.400 3.960 -0.037 0.000 0.176 247 G C -0.842 174.161 174.900 0.173 0.000 1.103 247 G CA -0.528 44.612 45.100 0.068 0.000 0.779 247 G HN 0.137 nan 8.290 nan 0.000 0.673 248 I N 1.805 122.458 120.570 0.139 0.000 2.496 248 I HA 0.391 4.538 4.170 -0.037 0.000 0.285 248 I C -0.249 175.803 176.117 -0.109 0.000 1.080 248 I CA 0.064 61.421 61.300 0.094 0.000 1.404 248 I CB 0.658 38.715 38.000 0.094 0.000 1.403 248 I HN 0.060 nan 8.210 nan 0.000 0.539 249 S N 5.419 120.937 115.700 -0.303 0.000 2.389 249 S HA 0.176 4.624 4.470 -0.037 0.000 0.201 249 S C -0.085 174.446 174.600 -0.114 0.000 1.422 249 S CA -0.690 57.324 58.200 -0.310 0.000 1.216 249 S CB 0.593 63.433 63.200 -0.599 0.000 1.130 249 S HN 0.596 nan 8.310 nan 0.000 0.465 250 E N 2.532 122.760 120.200 0.047 0.000 2.052 250 E HA 0.248 4.576 4.350 -0.037 0.000 0.283 250 E C 0.502 177.218 176.600 0.194 0.000 1.071 250 E CA -0.599 55.873 56.400 0.121 0.000 0.851 250 E CB 0.269 30.052 29.700 0.138 0.000 1.066 250 E HN 0.772 nan 8.360 nan 0.000 0.396 251 C N 3.999 123.379 119.300 0.133 0.000 2.656 251 C HA 0.530 4.968 4.460 -0.037 0.000 0.391 251 C C 0.180 175.221 174.990 0.084 0.000 1.300 251 C CA -0.658 58.421 59.018 0.102 0.000 2.302 251 C CB 0.060 27.801 27.740 0.001 0.000 2.655 251 C HN 0.821 nan 8.230 nan 0.000 0.656 252 R N 0.946 121.437 120.500 -0.014 0.000 2.930 252 R HA 0.749 5.066 4.340 -0.037 0.000 0.257 252 R C -1.605 174.545 176.300 -0.249 0.000 1.107 252 R CA -0.515 55.549 56.100 -0.060 0.000 0.999 252 R CB 1.236 31.445 30.300 -0.151 0.000 1.209 252 R HN 0.687 nan 8.270 nan 0.000 0.486 253 F N 0.774 120.637 119.950 -0.146 0.000 2.520 253 F HA 0.466 4.970 4.527 -0.038 0.000 0.322 253 F C -0.335 175.338 175.800 -0.212 0.000 1.103 253 F CA -0.806 57.117 58.000 -0.129 0.000 0.926 253 F CB 1.665 40.635 39.000 -0.051 0.000 1.154 253 F HN 0.017 nan 8.300 nan 0.000 0.453 254 L N 3.242 124.421 121.223 -0.072 0.000 2.317 254 L HA 0.495 4.813 4.340 -0.037 0.000 0.281 254 L C -0.370 176.424 176.870 -0.127 0.000 1.024 254 L CA -0.907 53.822 54.840 -0.184 0.000 0.810 254 L CB 1.860 43.742 42.059 -0.295 0.000 1.240 254 L HN 0.529 nan 8.230 nan 0.000 0.427 255 K N 4.210 124.483 120.400 -0.211 0.000 2.240 255 K HA 0.635 4.933 4.320 -0.037 0.000 0.271 255 K C -1.253 175.138 176.600 -0.349 0.000 1.018 255 K CA -0.400 55.634 56.287 -0.423 0.000 0.874 255 K CB 1.001 33.257 32.500 -0.407 0.000 1.098 255 K HN 0.522 nan 8.250 nan 0.000 0.458 256 I N 3.987 124.327 120.570 -0.383 0.000 2.465 256 I HA 0.411 4.559 4.170 -0.037 0.000 0.291 256 I C -0.493 175.434 176.117 -0.317 0.000 1.014 256 I CA -0.877 60.255 61.300 -0.280 0.000 1.093 256 I CB 2.065 39.941 38.000 -0.206 0.000 1.267 256 I HN 0.549 nan 8.210 nan 0.000 0.431 257 R N 5.112 125.435 120.500 -0.295 0.000 2.476 257 R HA 0.336 4.654 4.340 -0.037 0.000 0.305 257 R C -0.535 175.539 176.300 -0.377 0.000 0.965 257 R CA -0.394 55.504 56.100 -0.337 0.000 0.867 257 R CB 1.076 31.196 30.300 -0.299 0.000 1.176 257 R HN 0.687 nan 8.270 nan 0.000 0.447 258 E N 2.731 122.612 120.200 -0.531 0.000 2.238 258 E HA -0.287 4.040 4.350 -0.037 0.000 0.219 258 E C 0.543 176.541 176.600 -1.003 0.000 1.275 258 E CA 0.945 56.705 56.400 -1.067 0.000 0.714 258 E CB -1.044 28.336 29.700 -0.533 0.000 1.154 258 E HN 1.143 nan 8.360 nan 0.000 0.363 259 G N -0.342 108.054 108.800 -0.674 0.000 2.195 259 G HA2 -0.349 3.588 3.960 -0.037 0.000 0.246 259 G HA3 -0.349 3.588 3.960 -0.037 0.000 0.246 259 G C 0.219 175.032 174.900 -0.145 0.000 0.984 259 G CA 0.345 45.284 45.100 -0.267 0.000 0.633 259 G HN 0.298 nan 8.290 nan 0.000 0.525 260 R N -0.387 120.005 120.500 -0.181 0.000 2.670 260 R HA 0.654 4.972 4.340 -0.037 0.000 0.289 260 R C -0.055 176.175 176.300 -0.118 0.000 0.965 260 R CA -0.964 55.071 56.100 -0.109 0.000 0.899 260 R CB 1.548 31.794 30.300 -0.090 0.000 1.173 260 R HN 0.208 nan 8.270 nan 0.000 0.456 261 I N 4.541 125.067 120.570 -0.073 0.000 2.396 261 I HA 0.072 4.219 4.170 -0.037 0.000 0.289 261 I C 1.431 177.503 176.117 -0.075 0.000 1.056 261 I CA 0.293 61.543 61.300 -0.083 0.000 1.365 261 I CB 0.727 38.710 38.000 -0.028 0.000 1.407 261 I HN 0.690 nan 8.210 nan 0.000 0.509 262 I N 2.442 122.944 120.570 -0.112 0.000 4.227 262 I HA 0.421 4.568 4.170 -0.037 0.000 0.334 262 I C 0.312 176.381 176.117 -0.081 0.000 1.341 262 I CA -0.123 61.122 61.300 -0.091 0.000 1.123 262 I CB 0.239 38.172 38.000 -0.113 0.000 1.097 262 I HN 0.424 nan 8.210 nan 0.000 0.399 263 K N 1.696 122.035 120.400 -0.103 0.000 2.557 263 K HA 0.418 4.716 4.320 -0.037 0.000 0.261 263 K C -1.390 175.125 176.600 -0.141 0.000 0.932 263 K CA -0.441 55.790 56.287 -0.094 0.000 0.829 263 K CB 2.381 34.833 32.500 -0.080 0.000 1.358 263 K HN 0.105 nan 8.250 nan 0.000 0.430 264 E N 3.314 123.406 120.200 -0.180 0.000 2.216 264 E HA 0.388 4.716 4.350 -0.037 0.000 0.279 264 E C -0.679 175.586 176.600 -0.559 0.000 0.997 264 E CA -0.532 55.645 56.400 -0.372 0.000 0.817 264 E CB 1.679 31.127 29.700 -0.419 0.000 1.096 264 E HN 0.334 nan 8.360 nan 0.000 0.393 265 I N 3.639 123.901 120.570 -0.514 0.000 2.410 265 I HA 0.264 4.412 4.170 -0.037 0.000 0.286 265 I C -1.056 174.844 176.117 -0.363 0.000 1.009 265 I CA -0.752 60.336 61.300 -0.352 0.000 1.111 265 I CB 0.714 38.675 38.000 -0.064 0.000 1.262 265 I HN 0.390 nan 8.210 nan 0.000 0.443 266 F N 6.643 126.626 119.950 0.054 0.000 2.361 266 F HA 0.480 4.985 4.527 -0.037 0.000 0.364 266 F C -2.032 173.806 175.800 0.062 0.000 1.120 266 F CA -2.590 55.435 58.000 0.042 0.000 1.102 266 F CB 0.105 39.108 39.000 0.006 0.000 1.183 266 F HN 0.214 nan 8.300 nan 0.000 0.476 267 P HA 0.222 nan 4.420 nan 0.000 0.272 267 P C -0.118 177.266 177.300 0.141 0.000 1.223 267 P CA -0.342 62.863 63.100 0.175 0.000 0.784 267 P CB 0.731 32.559 31.700 0.213 0.000 0.923 268 T N -1.913 112.700 114.554 0.097 0.000 2.950 268 T HA 0.725 5.053 4.350 -0.037 0.000 0.288 268 T C 0.474 175.184 174.700 0.017 0.000 1.035 268 T CA 0.026 62.160 62.100 0.056 0.000 1.028 268 T CB 1.490 70.384 68.868 0.044 0.000 1.109 268 T HN 0.761 nan 8.240 nan 0.000 0.514 269 G N 1.134 109.923 108.800 -0.019 0.000 2.578 269 G HA2 -0.155 3.782 3.960 -0.037 0.000 0.232 269 G HA3 -0.155 3.782 3.960 -0.037 0.000 0.232 269 G C -0.303 174.559 174.900 -0.063 0.000 1.176 269 G CA -0.383 44.672 45.100 -0.075 0.000 0.968 269 G HN 0.873 nan 8.290 nan 0.000 0.583 270 R N 1.658 122.103 120.500 -0.093 0.000 2.609 270 R HA 0.336 4.654 4.340 -0.037 0.000 0.271 270 R C 1.405 177.711 176.300 0.011 0.000 1.403 270 R CA 0.844 56.910 56.100 -0.058 0.000 1.138 270 R CB -0.288 29.959 30.300 -0.089 0.000 1.142 270 R HN 1.278 nan 8.270 nan 0.000 0.559 271 V N 1.119 121.050 119.914 0.029 0.000 3.477 271 V HA 0.148 4.246 4.120 -0.037 0.000 0.297 271 V C 1.979 178.125 176.094 0.087 0.000 1.433 271 V CA -0.128 62.215 62.300 0.071 0.000 1.052 271 V CB 0.055 31.922 31.823 0.073 0.000 0.895 271 V HN 0.454 nan 8.190 nan 0.000 0.438 272 K N 1.154 121.597 120.400 0.072 0.000 2.049 272 K HA -0.264 4.033 4.320 -0.037 0.000 0.219 272 K C 0.660 177.403 176.600 0.239 0.000 1.056 272 K CA 2.482 58.831 56.287 0.102 0.000 0.946 272 K CB -0.208 32.298 32.500 0.010 0.000 0.723 272 K HN 0.799 nan 8.250 nan 0.000 0.453 273 H N -1.252 117.919 119.070 0.169 0.000 3.149 273 H HA 0.230 4.763 4.556 -0.038 0.000 0.334 273 H C -1.825 173.572 175.328 0.115 0.000 1.000 273 H CA -0.687 55.462 56.048 0.169 0.000 1.415 273 H CB 1.731 31.636 29.762 0.239 0.000 1.819 273 H HN 0.004 nan 8.280 nan 0.000 0.486 274 T N 5.417 120.150 114.554 0.298 0.000 2.937 274 T HA 0.292 4.619 4.350 -0.037 0.000 0.297 274 T C -1.013 173.790 174.700 0.172 0.000 0.991 274 T CA -0.957 61.276 62.100 0.222 0.000 0.990 274 T CB 1.496 70.452 68.868 0.146 0.000 0.991 274 T HN 0.655 nan 8.240 nan 0.000 0.440 275 E N 1.250 121.544 120.200 0.156 0.000 2.433 275 E HA 0.469 4.796 4.350 -0.037 0.000 0.273 275 E C -0.988 175.630 176.600 0.031 0.000 0.950 275 E CA -1.345 55.107 56.400 0.087 0.000 0.796 275 E CB 1.464 31.238 29.700 0.122 0.000 1.330 275 E HN 0.605 nan 8.360 nan 0.000 0.455 276 E N -0.157 120.045 120.200 0.003 0.000 2.149 276 E HA -0.214 4.114 4.350 -0.037 0.000 0.191 276 E C -0.665 175.919 176.600 -0.026 0.000 1.384 276 E CA 0.183 56.564 56.400 -0.032 0.000 0.698 276 E CB -1.703 27.948 29.700 -0.082 0.000 1.086 276 E HN 0.380 nan 8.360 nan 0.000 0.338 277 c N 1.217 119.807 118.600 -0.016 0.000 2.596 277 c HA 0.055 4.602 4.570 -0.037 0.000 0.414 277 c C 1.280 175.396 174.090 0.042 0.000 1.396 277 c CA -0.019 56.325 56.329 0.026 0.000 1.698 277 c CB -0.217 42.328 42.510 0.060 0.000 2.572 277 c HN 0.332 nan 8.230 nan 0.000 0.604 278 T N 3.866 118.479 114.554 0.099 0.000 2.738 278 T HA 0.363 4.690 4.350 -0.037 0.000 0.298 278 T C -0.077 174.746 174.700 0.205 0.000 0.962 278 T CA -0.233 61.963 62.100 0.160 0.000 0.972 278 T CB 0.095 69.104 68.868 0.234 0.000 0.928 278 T HN 0.793 nan 8.240 nan 0.000 0.474 279 c N 2.869 121.543 118.600 0.124 0.000 2.493 279 c HA 1.019 5.567 4.570 -0.037 0.000 0.326 279 c C 0.976 175.065 174.090 -0.002 0.000 1.200 279 c CA -0.597 55.780 56.329 0.080 0.000 1.739 279 c CB 1.113 43.651 42.510 0.047 0.000 2.300 279 c HN 1.098 nan 8.230 nan 0.000 0.500 280 G N 0.225 109.007 108.800 -0.031 0.000 2.649 280 G HA2 0.667 4.604 3.960 -0.037 0.000 0.290 280 G HA3 0.667 4.604 3.960 -0.037 0.000 0.290 280 G C -1.651 173.097 174.900 -0.253 0.000 1.426 280 G CA -0.493 44.567 45.100 -0.066 0.000 0.794 280 G HN 0.432 nan 8.290 nan 0.000 0.483 281 F N 1.049 120.920 119.950 -0.132 0.000 2.438 281 F HA 0.493 4.997 4.527 -0.039 0.000 0.356 281 F C 1.412 176.801 175.800 -0.684 0.000 1.099 281 F CA 0.247 58.076 58.000 -0.285 0.000 1.185 281 F CB 2.004 40.920 39.000 -0.139 0.000 1.115 281 F HN 0.549 nan 8.300 nan 0.000 0.526 282 A N 2.242 124.746 122.820 -0.526 0.000 2.081 282 A HA 0.321 4.618 4.320 -0.037 0.000 0.214 282 A C 0.666 178.170 177.584 -0.133 0.000 1.158 282 A CA 1.013 52.745 52.037 -0.508 0.000 0.724 282 A CB -0.222 18.634 19.000 -0.239 0.000 0.826 282 A HN 0.723 nan 8.150 nan 0.000 0.463 283 S N -2.849 112.837 115.700 -0.023 0.000 2.671 283 S HA 0.197 4.645 4.470 -0.037 0.000 0.270 283 S C -0.109 174.506 174.600 0.025 0.000 1.166 283 S CA -0.304 57.897 58.200 0.002 0.000 0.868 283 S CB -0.021 63.176 63.200 -0.006 0.000 1.190 283 S HN -0.007 nan 8.310 nan 0.000 0.494 284 N N 0.625 119.312 118.700 -0.021 0.000 2.443 284 N HA 0.017 4.735 4.740 -0.037 0.000 0.184 284 N C 1.127 176.651 175.510 0.023 0.000 1.037 284 N CA 1.109 54.141 53.050 -0.031 0.000 0.896 284 N CB -0.282 38.187 38.487 -0.031 0.000 0.959 284 N HN 0.636 nan 8.380 nan 0.000 0.442 285 K N -0.799 119.615 120.400 0.025 0.000 2.313 285 K HA 0.108 4.406 4.320 -0.037 0.000 0.197 285 K C -0.342 176.253 176.600 -0.008 0.000 1.061 285 K CA 0.617 56.909 56.287 0.008 0.000 0.980 285 K CB 0.573 33.070 32.500 -0.004 0.000 0.888 285 K HN -0.092 nan 8.250 nan 0.000 0.502 286 T N 0.911 115.469 114.554 0.006 0.000 2.881 286 T HA 0.443 4.770 4.350 -0.037 0.000 0.290 286 T C -0.613 174.032 174.700 -0.092 0.000 1.000 286 T CA -0.606 61.458 62.100 -0.059 0.000 0.978 286 T CB 1.890 70.723 68.868 -0.058 0.000 0.997 286 T HN 0.002 nan 8.240 nan 0.000 0.443 287 I N 2.682 123.111 120.570 -0.235 0.000 2.392 287 I HA 0.421 4.569 4.170 -0.037 0.000 0.295 287 I C 0.233 176.227 176.117 -0.204 0.000 0.985 287 I CA -0.620 60.471 61.300 -0.348 0.000 1.221 287 I CB 1.486 39.157 38.000 -0.549 0.000 1.366 287 I HN 0.558 nan 8.210 nan 0.000 0.467 288 E N 4.701 124.865 120.200 -0.061 0.000 2.288 288 E HA 0.577 4.905 4.350 -0.037 0.000 0.268 288 E C -1.623 175.024 176.600 0.078 0.000 0.885 288 E CA -0.700 55.712 56.400 0.020 0.000 0.767 288 E CB 2.473 32.352 29.700 0.298 0.000 1.220 288 E HN 0.484 nan 8.360 nan 0.000 0.427 289 c N 1.781 120.257 118.600 -0.207 0.000 2.535 289 c HA 0.747 5.295 4.570 -0.037 0.000 0.319 289 c C -0.184 173.653 174.090 -0.421 0.000 1.171 289 c CA -0.752 55.532 56.329 -0.074 0.000 1.394 289 c CB 0.909 43.453 42.510 0.057 0.000 1.990 289 c HN 0.803 nan 8.230 nan 0.000 0.466 290 A N 1.911 124.588 122.820 -0.239 0.000 2.276 290 A HA 0.788 5.086 4.320 -0.037 0.000 0.316 290 A C -0.078 177.502 177.584 -0.006 0.000 1.229 290 A CA -0.174 51.733 52.037 -0.217 0.000 0.851 290 A CB 0.147 19.011 19.000 -0.227 0.000 1.165 290 A HN 1.009 nan 8.150 nan 0.000 0.513 291 c N 0.787 119.400 118.600 0.022 0.000 3.082 291 c HA 0.867 5.414 4.570 -0.037 0.000 0.384 291 c C 0.291 174.403 174.090 0.036 0.000 1.832 291 c CA -0.789 55.564 56.329 0.040 0.000 1.605 291 c CB 1.249 43.797 42.510 0.063 0.000 2.303 291 c HN 0.944 nan 8.230 nan 0.000 0.473 292 R N 1.036 121.556 120.500 0.034 0.000 2.532 292 R HA 0.415 4.733 4.340 -0.037 0.000 0.297 292 R C -1.994 174.318 176.300 0.019 0.000 0.984 292 R CA -0.072 56.032 56.100 0.008 0.000 0.884 292 R CB 1.198 31.486 30.300 -0.021 0.000 1.182 292 R HN 0.861 nan 8.270 nan 0.000 0.442 293 D N 3.046 123.418 120.400 -0.046 0.000 2.349 293 D HA 0.088 4.705 4.640 -0.037 0.000 0.232 293 D C -0.314 175.779 176.300 -0.344 0.000 1.071 293 D CA -0.281 53.613 54.000 -0.177 0.000 0.832 293 D CB 1.513 42.271 40.800 -0.071 0.000 1.086 293 D HN 0.642 nan 8.370 nan 0.000 0.504 294 N N 1.728 120.041 118.700 -0.645 0.000 2.336 294 N HA 0.051 4.768 4.740 -0.037 0.000 0.189 294 N C 0.358 175.605 175.510 -0.439 0.000 1.113 294 N CA 0.283 53.092 53.050 -0.402 0.000 0.858 294 N CB 0.517 38.896 38.487 -0.179 0.000 0.970 294 N HN 0.146 nan 8.380 nan 0.000 0.471 295 S N -1.576 113.740 115.700 -0.640 0.000 3.056 295 S HA 0.181 4.628 4.470 -0.037 0.000 0.255 295 S C 0.590 174.897 174.600 -0.489 0.000 1.079 295 S CA -0.119 57.707 58.200 -0.624 0.000 0.810 295 S CB 0.005 62.566 63.200 -1.064 0.000 0.810 295 S HN 0.240 nan 8.310 nan 0.000 0.477 296 Y N 1.683 121.894 120.300 -0.149 0.000 2.522 296 Y HA 0.456 4.984 4.550 -0.037 0.000 0.277 296 Y C 1.163 177.002 175.900 -0.101 0.000 1.104 296 Y CA 0.286 58.332 58.100 -0.090 0.000 1.260 296 Y CB 0.282 38.712 38.460 -0.051 0.000 1.151 296 Y HN 0.202 nan 8.280 nan 0.000 0.539 297 T N -1.430 113.133 114.554 0.014 0.000 2.889 297 T HA 0.635 4.963 4.350 -0.037 0.000 0.315 297 T C -0.003 174.638 174.700 -0.098 0.000 1.291 297 T CA -0.100 61.968 62.100 -0.052 0.000 1.028 297 T CB 1.415 70.261 68.868 -0.038 0.000 1.235 297 T HN 0.002 nan 8.240 nan 0.000 0.491 298 A N 2.527 125.255 122.820 -0.153 0.000 2.308 298 A HA 0.366 4.663 4.320 -0.037 0.000 0.217 298 A C 0.719 178.228 177.584 -0.124 0.000 1.216 298 A CA 0.105 52.059 52.037 -0.140 0.000 0.864 298 A CB -0.139 18.769 19.000 -0.154 0.000 0.902 298 A HN 0.677 nan 8.150 nan 0.000 0.499 299 K N 1.239 121.547 120.400 -0.153 0.000 2.270 299 K HA 0.266 4.563 4.320 -0.037 0.000 0.276 299 K C -0.357 176.240 176.600 -0.005 0.000 1.023 299 K CA -0.268 55.987 56.287 -0.053 0.000 0.955 299 K CB 0.776 33.243 32.500 -0.055 0.000 0.975 299 K HN 0.283 nan 8.250 nan 0.000 0.471 300 R N 3.163 123.679 120.500 0.027 0.000 2.340 300 R HA 0.153 4.471 4.340 -0.037 0.000 0.300 300 R C -2.285 174.086 176.300 0.117 0.000 1.069 300 R CA -1.907 54.226 56.100 0.056 0.000 0.984 300 R CB 0.199 30.534 30.300 0.057 0.000 1.003 300 R HN 0.375 nan 8.270 nan 0.000 0.459 301 P HA -0.029 nan 4.420 nan 0.000 0.267 301 P C -0.997 176.464 177.300 0.268 0.000 1.200 301 P CA 0.292 63.498 63.100 0.177 0.000 0.772 301 P CB 0.369 32.156 31.700 0.145 0.000 0.855 302 F N 2.573 122.650 119.950 0.213 0.000 2.539 302 F HA 0.366 4.871 4.527 -0.037 0.000 0.328 302 F C -0.951 175.091 175.800 0.404 0.000 1.148 302 F CA -0.753 57.404 58.000 0.262 0.000 0.940 302 F CB 1.260 40.433 39.000 0.288 0.000 1.194 302 F HN -0.049 nan 8.300 nan 0.000 0.438 303 V N 5.615 125.553 119.914 0.039 0.000 2.539 303 V HA 0.448 4.545 4.120 -0.037 0.000 0.292 303 V C -0.643 175.486 176.094 0.059 0.000 1.045 303 V CA -0.827 61.569 62.300 0.160 0.000 0.945 303 V CB 1.782 33.676 31.823 0.118 0.000 0.993 303 V HN 0.601 nan 8.190 nan 0.000 0.464 304 K N 4.751 125.257 120.400 0.176 0.000 2.535 304 K HA 0.553 4.850 4.320 -0.037 0.000 0.253 304 K C -1.279 175.290 176.600 -0.051 0.000 0.953 304 K CA -0.445 55.856 56.287 0.023 0.000 0.863 304 K CB 2.160 34.644 32.500 -0.026 0.000 1.111 304 K HN 0.508 nan 8.250 nan 0.000 0.431 305 L N 3.423 124.523 121.223 -0.204 0.000 2.280 305 L HA 0.327 4.645 4.340 -0.037 0.000 0.287 305 L C -0.644 176.075 176.870 -0.251 0.000 1.023 305 L CA -0.684 53.967 54.840 -0.315 0.000 0.819 305 L CB 0.981 42.687 42.059 -0.588 0.000 1.212 305 L HN 0.625 nan 8.230 nan 0.000 0.420 306 N N 3.925 122.520 118.700 -0.175 0.000 2.408 306 N HA 0.050 4.767 4.740 -0.037 0.000 0.257 306 N C 0.639 176.043 175.510 -0.176 0.000 1.064 306 N CA -0.243 52.729 53.050 -0.131 0.000 0.952 306 N CB 1.823 40.275 38.487 -0.059 0.000 1.093 306 N HN 0.556 nan 8.380 nan 0.000 0.490 307 V N 1.179 120.974 119.914 -0.198 0.000 3.461 307 V HA 0.122 4.220 4.120 -0.037 0.000 0.267 307 V C 1.328 177.402 176.094 -0.033 0.000 1.186 307 V CA 0.911 63.077 62.300 -0.223 0.000 1.154 307 V CB -0.435 31.201 31.823 -0.311 0.000 0.802 307 V HN 0.535 nan 8.190 nan 0.000 0.474 308 E N 1.813 122.001 120.200 -0.021 0.000 2.102 308 E HA -0.058 4.270 4.350 -0.037 0.000 0.190 308 E C 2.251 178.858 176.600 0.011 0.000 0.971 308 E CA 1.453 57.859 56.400 0.010 0.000 0.821 308 E CB -0.091 29.614 29.700 0.008 0.000 0.777 308 E HN 0.815 nan 8.360 nan 0.000 0.460 309 T N -1.800 112.753 114.554 -0.001 0.000 3.065 309 T HA 0.004 4.331 4.350 -0.037 0.000 0.252 309 T C 0.151 174.855 174.700 0.006 0.000 1.099 309 T CA 0.066 62.170 62.100 0.006 0.000 1.063 309 T CB 0.086 68.958 68.868 0.006 0.000 0.948 309 T HN -0.116 nan 8.240 nan 0.000 0.506 310 D N 2.394 122.790 120.400 -0.007 0.000 2.705 310 D HA -0.116 4.501 4.640 -0.037 0.000 0.240 310 D C -0.068 176.219 176.300 -0.021 0.000 1.137 310 D CA 1.468 55.467 54.000 -0.002 0.000 0.677 310 D CB -1.706 39.127 40.800 0.054 0.000 1.049 310 D HN 0.820 nan 8.370 nan 0.000 0.427 311 T N -2.997 111.531 114.554 -0.044 0.000 2.887 311 T HA 0.831 5.159 4.350 -0.037 0.000 0.288 311 T C -0.293 174.373 174.700 -0.056 0.000 1.021 311 T CA -0.414 61.674 62.100 -0.021 0.000 1.000 311 T CB 2.859 71.734 68.868 0.012 0.000 1.034 311 T HN 0.341 nan 8.240 nan 0.000 0.467 312 A N 1.486 124.292 122.820 -0.024 0.000 2.475 312 A HA 0.824 5.121 4.320 -0.037 0.000 0.301 312 A C -0.750 176.878 177.584 0.073 0.000 1.059 312 A CA -0.828 51.189 52.037 -0.034 0.000 0.710 312 A CB 1.736 20.647 19.000 -0.150 0.000 1.288 312 A HN 0.991 nan 8.150 nan 0.000 0.408 313 E N 1.204 121.493 120.200 0.149 0.000 2.317 313 E HA 0.722 5.050 4.350 -0.037 0.000 0.270 313 E C -1.688 175.079 176.600 0.278 0.000 0.885 313 E CA -0.555 55.964 56.400 0.198 0.000 0.760 313 E CB 1.645 31.515 29.700 0.285 0.000 1.227 313 E HN 0.594 nan 8.360 nan 0.000 0.434 314 I N 3.291 123.919 120.570 0.096 0.000 2.499 314 I HA 0.525 4.672 4.170 -0.037 0.000 0.288 314 I C -0.323 175.662 176.117 -0.220 0.000 1.048 314 I CA -0.694 60.672 61.300 0.108 0.000 1.062 314 I CB 1.881 39.962 38.000 0.135 0.000 1.238 314 I HN 0.393 nan 8.210 nan 0.000 0.426 315 R N 4.871 125.169 120.500 -0.337 0.000 2.799 315 R HA 0.637 4.955 4.340 -0.037 0.000 0.270 315 R C -1.216 175.032 176.300 -0.088 0.000 1.010 315 R CA -1.142 54.648 56.100 -0.517 0.000 0.916 315 R CB 2.426 31.976 30.300 -1.251 0.000 1.228 315 R HN 0.438 nan 8.270 nan 0.000 0.469 316 L N 2.192 123.383 121.223 -0.052 0.000 2.456 316 L HA 0.183 4.501 4.340 -0.037 0.000 0.272 316 L C 0.572 177.524 176.870 0.136 0.000 1.189 316 L CA 0.242 55.120 54.840 0.062 0.000 0.846 316 L CB 0.253 42.316 42.059 0.006 0.000 1.111 316 L HN 0.427 nan 8.230 nan 0.000 0.475 317 M N 2.108 121.794 119.600 0.144 0.000 2.252 317 M HA -0.061 4.396 4.480 -0.037 0.000 0.348 317 M C 0.957 177.268 176.300 0.019 0.000 1.334 317 M CA 0.100 55.424 55.300 0.040 0.000 1.071 317 M CB 0.639 33.216 32.600 -0.038 0.000 1.763 317 M HN 0.756 nan 8.290 nan 0.000 0.452 318 c N 2.403 120.999 118.600 -0.008 0.000 2.594 318 c HA 0.020 4.568 4.570 -0.037 0.000 0.265 318 c C 1.592 175.677 174.090 -0.008 0.000 1.351 318 c CA 0.285 56.618 56.329 0.007 0.000 1.744 318 c CB -0.549 41.964 42.510 0.005 0.000 1.890 318 c HN 0.892 nan 8.230 nan 0.000 0.551 319 T N 1.145 115.653 114.554 -0.078 0.000 2.946 319 T HA -0.030 4.297 4.350 -0.037 0.000 0.311 319 T C 1.232 175.823 174.700 -0.181 0.000 1.063 319 T CA 0.677 62.689 62.100 -0.146 0.000 1.139 319 T CB 0.472 69.193 68.868 -0.245 0.000 0.994 319 T HN 0.773 nan 8.240 nan 0.000 0.547 320 E N 1.984 122.016 120.200 -0.281 0.000 2.482 320 E HA -0.013 4.315 4.350 -0.037 0.000 0.196 320 E C 0.335 176.372 176.600 -0.938 0.000 1.047 320 E CA 0.342 56.409 56.400 -0.555 0.000 0.869 320 E CB -0.084 29.424 29.700 -0.320 0.000 0.836 320 E HN 0.496 nan 8.360 nan 0.000 0.520 321 T N 2.451 116.645 114.554 -0.599 0.000 3.945 321 T HA 0.107 4.434 4.350 -0.037 0.000 0.306 321 T C -0.928 173.492 174.700 -0.468 0.000 1.475 321 T CA -0.475 61.303 62.100 -0.536 0.000 1.177 321 T CB -0.699 67.910 68.868 -0.431 0.000 1.272 321 T HN 0.091 nan 8.240 nan 0.000 0.930 322 Y N 1.350 121.531 120.300 -0.198 0.000 2.632 322 Y HA 0.089 4.616 4.550 -0.038 0.000 0.329 322 Y C 1.270 177.048 175.900 -0.202 0.000 1.174 322 Y CA -1.109 56.886 58.100 -0.176 0.000 1.469 322 Y CB 0.021 38.410 38.460 -0.118 0.000 1.242 322 Y HN 0.442 nan 8.280 nan 0.000 0.540 323 L N 1.364 122.562 121.223 -0.041 0.000 2.585 323 L HA 0.105 4.423 4.340 -0.037 0.000 0.226 323 L C 0.651 177.499 176.870 -0.037 0.000 1.113 323 L CA 0.133 54.912 54.840 -0.103 0.000 0.876 323 L CB 0.019 42.000 42.059 -0.130 0.000 1.072 323 L HN 0.594 nan 8.230 nan 0.000 0.468 324 D N -0.031 120.361 120.400 -0.013 0.000 2.383 324 D HA 0.255 4.873 4.640 -0.037 0.000 0.248 324 D C -0.362 175.927 176.300 -0.020 0.000 1.170 324 D CA 0.362 54.351 54.000 -0.018 0.000 0.977 324 D CB 1.424 42.204 40.800 -0.033 0.000 1.120 324 D HN -0.180 nan 8.370 nan 0.000 0.481 325 T N 2.054 116.590 114.554 -0.029 0.000 3.011 325 T HA 0.422 4.750 4.350 -0.037 0.000 0.303 325 T C -2.509 172.157 174.700 -0.056 0.000 0.997 325 T CA -1.051 61.025 62.100 -0.041 0.000 1.007 325 T CB 2.078 70.918 68.868 -0.047 0.000 1.017 325 T HN 0.148 nan 8.240 nan 0.000 0.443 326 P HA 0.488 nan 4.420 nan 0.000 0.273 326 P C -0.508 176.767 177.300 -0.042 0.000 1.250 326 P CA -0.619 62.452 63.100 -0.050 0.000 0.793 326 P CB 0.577 32.245 31.700 -0.053 0.000 1.011 327 R N -0.605 119.880 120.500 -0.024 0.000 2.692 327 R HA 0.630 4.948 4.340 -0.037 0.000 0.269 327 R C -3.103 173.204 176.300 0.012 0.000 1.030 327 R CA -1.884 54.210 56.100 -0.009 0.000 0.882 327 R CB 0.585 30.909 30.300 0.040 0.000 1.250 327 R HN 0.158 nan 8.270 nan 0.000 0.465 328 P HA 0.193 nan 4.420 nan 0.000 0.293 328 P C -0.890 176.484 177.300 0.122 0.000 1.304 328 P CA -0.372 62.757 63.100 0.048 0.000 0.767 328 P CB 0.322 32.031 31.700 0.016 0.000 1.247 329 D N -0.022 120.434 120.400 0.093 0.000 2.400 329 D HA 0.042 4.660 4.640 -0.037 0.000 0.238 329 D C -0.056 176.307 176.300 0.105 0.000 1.157 329 D CA 0.546 54.590 54.000 0.073 0.000 0.889 329 D CB -0.128 40.694 40.800 0.038 0.000 1.199 329 D HN 0.236 nan 8.370 nan 0.000 0.436 330 D N -0.148 120.230 120.400 -0.037 0.000 2.455 330 D HA 0.303 4.921 4.640 -0.037 0.000 0.241 330 D C 1.565 177.755 176.300 -0.182 0.000 1.138 330 D CA 0.778 54.618 54.000 -0.266 0.000 0.877 330 D CB 0.799 41.436 40.800 -0.273 0.000 1.187 330 D HN 0.580 nan 8.370 nan 0.000 0.451 331 G N 1.552 110.170 108.800 -0.304 0.000 2.205 331 G HA2 -0.351 3.587 3.960 -0.037 0.000 0.261 331 G HA3 -0.351 3.587 3.960 -0.037 0.000 0.261 331 G C 0.987 175.951 174.900 0.106 0.000 0.980 331 G CA 0.781 45.842 45.100 -0.065 0.000 0.632 331 G HN 0.610 nan 8.290 nan 0.000 0.533 332 S N -0.585 115.231 115.700 0.192 0.000 2.593 332 S HA 0.479 4.927 4.470 -0.037 0.000 0.217 332 S C 0.837 175.498 174.600 0.102 0.000 0.966 332 S CA -0.021 58.252 58.200 0.122 0.000 0.914 332 S CB 0.119 63.376 63.200 0.094 0.000 0.776 332 S HN 0.494 nan 8.310 nan 0.000 0.523 333 I N 3.958 124.617 120.570 0.148 0.000 2.301 333 I HA 0.185 4.333 4.170 -0.037 0.000 0.292 333 I C 0.830 176.971 176.117 0.039 0.000 1.046 333 I CA -0.435 60.876 61.300 0.018 0.000 1.282 333 I CB 0.991 38.903 38.000 -0.147 0.000 1.409 333 I HN 0.229 nan 8.210 nan 0.000 0.484 334 T N 2.659 117.220 114.554 0.011 0.000 2.816 334 T HA 0.741 5.069 4.350 -0.037 0.000 0.282 334 T C 0.491 175.189 174.700 -0.003 0.000 0.993 334 T CA 0.075 62.180 62.100 0.009 0.000 0.994 334 T CB 1.701 70.570 68.868 0.002 0.000 1.025 334 T HN 1.036 nan 8.240 nan 0.000 0.529 335 G N 1.341 110.140 108.800 -0.003 0.000 2.631 335 G HA2 0.160 4.098 3.960 -0.037 0.000 0.504 335 G HA3 0.160 4.098 3.960 -0.037 0.000 0.504 335 G C -2.839 172.057 174.900 -0.006 0.000 1.306 335 G CA -0.473 44.621 45.100 -0.009 0.000 0.897 335 G HN 0.901 nan 8.290 nan 0.000 0.520 336 P HA 0.484 nan 4.420 nan 0.000 0.317 336 P C 1.351 178.646 177.300 -0.009 0.000 1.307 336 P CA 0.147 63.242 63.100 -0.009 0.000 0.749 336 P CB 0.192 31.884 31.700 -0.015 0.000 1.377 337 c N -0.231 118.364 118.600 -0.008 0.000 2.403 337 c HA -0.099 4.448 4.570 -0.037 0.000 0.279 337 c C 2.232 176.309 174.090 -0.022 0.000 1.269 337 c CA 1.224 57.550 56.329 -0.004 0.000 1.774 337 c CB -1.421 41.090 42.510 0.002 0.000 1.993 337 c HN 0.622 nan 8.230 nan 0.000 0.496 338 E N 0.847 121.023 120.200 -0.039 0.000 2.481 338 E HA 0.031 4.358 4.350 -0.037 0.000 0.195 338 E C 0.610 177.175 176.600 -0.058 0.000 1.047 338 E CA 0.244 56.609 56.400 -0.058 0.000 0.867 338 E CB -0.334 29.323 29.700 -0.073 0.000 0.858 338 E HN 0.456 nan 8.360 nan 0.000 0.513 339 S N 2.304 117.974 115.700 -0.050 0.000 2.572 339 S HA 0.072 4.519 4.470 -0.037 0.000 0.279 339 S C 1.001 175.555 174.600 -0.076 0.000 1.341 339 S CA -0.522 57.643 58.200 -0.058 0.000 1.043 339 S CB 0.795 63.965 63.200 -0.049 0.000 0.887 339 S HN 0.189 nan 8.310 nan 0.000 0.516 340 N N 2.234 120.889 118.700 -0.075 0.000 2.062 340 N HA -0.051 4.667 4.740 -0.037 0.000 0.191 340 N C 1.772 177.204 175.510 -0.130 0.000 1.042 340 N CA 1.564 54.567 53.050 -0.078 0.000 0.845 340 N CB -0.577 37.886 38.487 -0.039 0.000 1.024 340 N HN 0.703 nan 8.380 nan 0.000 0.424 341 G N -0.113 108.604 108.800 -0.138 0.000 2.808 341 G HA2 0.052 3.989 3.960 -0.037 0.000 0.210 341 G HA3 0.052 3.989 3.960 -0.037 0.000 0.210 341 G C 0.128 174.983 174.900 -0.074 0.000 1.177 341 G CA 0.017 45.066 45.100 -0.085 0.000 0.853 341 G HN 0.126 nan 8.290 nan 0.000 0.625 342 D N -0.243 120.098 120.400 -0.098 0.000 2.326 342 D HA 0.410 5.028 4.640 -0.037 0.000 0.248 342 D C -0.056 176.191 176.300 -0.087 0.000 1.001 342 D CA -0.506 53.450 54.000 -0.074 0.000 0.961 342 D CB 1.524 42.290 40.800 -0.057 0.000 1.183 342 D HN 0.091 nan 8.370 nan 0.000 0.502 343 K N -0.177 120.185 120.400 -0.063 0.000 2.975 343 K HA -0.193 4.105 4.320 -0.037 0.000 0.257 343 K C 1.075 177.628 176.600 -0.079 0.000 1.005 343 K CA 0.569 56.818 56.287 -0.064 0.000 0.738 343 K CB -1.200 31.266 32.500 -0.056 0.000 1.236 343 K HN 0.603 nan 8.250 nan 0.000 0.483 344 G N 0.377 109.129 108.800 -0.078 0.000 2.623 344 G HA2 -0.072 3.865 3.960 -0.037 0.000 0.214 344 G HA3 -0.072 3.865 3.960 -0.037 0.000 0.214 344 G C 0.317 175.147 174.900 -0.117 0.000 1.138 344 G CA 0.448 45.494 45.100 -0.090 0.000 0.794 344 G HN 0.428 nan 8.290 nan 0.000 0.535 345 S N 0.009 115.640 115.700 -0.114 0.000 2.545 345 S HA 0.578 5.026 4.470 -0.037 0.000 0.275 345 S C 0.456 174.988 174.600 -0.113 0.000 1.299 345 S CA 0.464 58.581 58.200 -0.140 0.000 1.048 345 S CB 1.013 64.140 63.200 -0.122 0.000 0.938 345 S HN 1.708 nan 8.310 nan 0.000 0.496 346 G N 1.785 110.512 108.800 -0.121 0.000 2.712 346 G HA2 0.447 4.385 3.960 -0.037 0.000 0.683 346 G HA3 0.447 4.385 3.960 -0.037 0.000 0.683 346 G C -0.073 174.774 174.900 -0.089 0.000 1.320 346 G CA -0.382 44.665 45.100 -0.088 0.000 0.847 346 G HN 2.296 nan 8.290 nan 0.000 0.553 347 G N -1.510 107.256 108.800 -0.057 0.000 2.320 347 G HA2 0.663 4.601 3.960 -0.037 0.000 0.296 347 G HA3 0.663 4.601 3.960 -0.037 0.000 0.296 347 G C -1.517 173.383 174.900 -0.000 0.000 1.306 347 G CA 0.207 45.281 45.100 -0.045 0.000 0.836 347 G HN 1.880 nan 8.290 nan 0.000 0.517 348 I N -0.344 120.226 120.570 -0.001 0.000 2.841 348 I HA 0.536 4.683 4.170 -0.037 0.000 0.298 348 I C -0.407 175.646 176.117 -0.106 0.000 1.304 348 I CA -1.010 60.310 61.300 0.034 0.000 1.019 348 I CB 2.223 40.262 38.000 0.065 0.000 1.282 348 I HN 0.628 nan 8.210 nan 0.000 0.432 349 K N 4.335 124.485 120.400 -0.417 0.000 2.368 349 K HA 0.496 4.793 4.320 -0.037 0.000 0.282 349 K C -0.378 176.162 176.600 -0.101 0.000 1.035 349 K CA -0.090 55.943 56.287 -0.423 0.000 0.973 349 K CB 0.932 32.888 32.500 -0.907 0.000 0.957 349 K HN 0.761 nan 8.250 nan 0.000 0.474 350 G N 2.100 110.906 108.800 0.011 0.000 2.416 350 G HA2 0.484 4.421 3.960 -0.037 0.000 0.329 350 G HA3 0.484 4.421 3.960 -0.037 0.000 0.329 350 G C -0.364 174.650 174.900 0.190 0.000 1.173 350 G CA -0.928 44.237 45.100 0.108 0.000 0.929 350 G HN 0.742 nan 8.290 nan 0.000 0.475 351 G N -0.573 108.353 108.800 0.210 0.000 2.441 351 G HA2 0.479 4.416 3.960 -0.037 0.000 0.243 351 G HA3 0.479 4.416 3.960 -0.037 0.000 0.243 351 G C -1.120 173.969 174.900 0.316 0.000 1.281 351 G CA -0.024 45.215 45.100 0.233 0.000 0.854 351 G HN 0.839 nan 8.290 nan 0.000 0.560 352 F N 2.043 122.025 119.950 0.053 0.000 2.651 352 F HA 0.517 5.021 4.527 -0.037 0.000 0.327 352 F C -1.433 174.308 175.800 -0.098 0.000 1.133 352 F CA -1.106 56.834 58.000 -0.099 0.000 1.076 352 F CB 1.106 40.051 39.000 -0.092 0.000 1.315 352 F HN 0.622 nan 8.300 nan 0.000 0.499 353 V N 5.380 124.926 119.914 -0.613 0.000 3.087 353 V HA 0.569 4.667 4.120 -0.037 0.000 0.306 353 V C -1.547 174.194 176.094 -0.589 0.000 1.187 353 V CA -0.546 61.415 62.300 -0.565 0.000 0.999 353 V CB 2.524 34.269 31.823 -0.130 0.000 1.049 353 V HN 0.864 nan 8.190 nan 0.000 0.431 354 H N 2.779 121.691 119.070 -0.263 0.000 2.463 354 H HA 0.571 5.104 4.556 -0.038 0.000 0.332 354 H C -0.401 174.985 175.328 0.095 0.000 1.127 354 H CA -0.217 55.789 56.048 -0.070 0.000 1.238 354 H CB 1.454 31.173 29.762 -0.072 0.000 1.478 354 H HN 0.604 nan 8.280 nan 0.000 0.499 355 Q N 2.986 122.984 119.800 0.329 0.000 2.413 355 Q HA 0.301 4.618 4.340 -0.037 0.000 0.258 355 Q C -0.879 175.275 176.000 0.256 0.000 1.037 355 Q CA -0.853 55.140 55.803 0.317 0.000 0.764 355 Q CB 0.478 29.528 28.738 0.520 0.000 1.217 355 Q HN 0.616 nan 8.270 nan 0.000 0.490 356 R N 3.718 124.328 120.500 0.183 0.000 2.207 356 R HA 0.418 4.736 4.340 -0.037 0.000 0.334 356 R C -0.406 175.965 176.300 0.119 0.000 1.013 356 R CA 0.078 56.260 56.100 0.136 0.000 0.858 356 R CB 1.009 31.360 30.300 0.085 0.000 1.094 356 R HN 0.486 nan 8.270 nan 0.000 0.457 357 M N 0.709 120.384 119.600 0.124 0.000 2.762 357 M HA 0.359 4.816 4.480 -0.037 0.000 0.306 357 M C 1.226 177.567 176.300 0.068 0.000 1.223 357 M CA -0.465 54.895 55.300 0.098 0.000 0.896 357 M CB 1.778 34.449 32.600 0.117 0.000 1.684 357 M HN 0.701 nan 8.290 nan 0.000 0.491 358 A N 0.098 122.947 122.820 0.048 0.000 1.869 358 A HA -0.139 4.159 4.320 -0.037 0.000 0.218 358 A C 1.615 179.218 177.584 0.032 0.000 1.203 358 A CA 2.379 54.435 52.037 0.032 0.000 0.638 358 A CB -0.577 18.437 19.000 0.022 0.000 0.831 358 A HN 0.693 nan 8.150 nan 0.000 0.450 359 S N -1.302 114.419 115.700 0.035 0.000 2.809 359 S HA 0.372 4.820 4.470 -0.037 0.000 0.248 359 S C -0.225 174.402 174.600 0.044 0.000 1.071 359 S CA -0.367 57.852 58.200 0.032 0.000 1.059 359 S CB -0.014 63.198 63.200 0.020 0.000 0.923 359 S HN 0.567 nan 8.310 nan 0.000 0.516 360 K N 1.112 121.553 120.400 0.069 0.000 2.587 360 K HA 0.521 4.819 4.320 -0.037 0.000 0.276 360 K C -2.182 174.506 176.600 0.147 0.000 0.956 360 K CA -0.610 55.738 56.287 0.102 0.000 0.857 360 K CB 1.756 34.311 32.500 0.091 0.000 1.431 360 K HN 0.230 nan 8.250 nan 0.000 0.420 361 I N 1.683 122.362 120.570 0.182 0.000 2.499 361 I HA 0.508 4.656 4.170 -0.037 0.000 0.288 361 I C -0.569 175.668 176.117 0.200 0.000 1.048 361 I CA -0.425 60.992 61.300 0.196 0.000 1.062 361 I CB 1.870 39.964 38.000 0.157 0.000 1.238 361 I HN 0.700 nan 8.210 nan 0.000 0.426 362 G N 6.568 115.467 108.800 0.165 0.000 2.356 362 G HA2 0.573 4.510 3.960 -0.037 0.000 0.322 362 G HA3 0.573 4.510 3.960 -0.037 0.000 0.322 362 G C -0.918 173.880 174.900 -0.170 0.000 1.125 362 G CA -0.660 44.288 45.100 -0.252 0.000 0.885 362 G HN 0.614 nan 8.290 nan 0.000 0.467 363 R N 1.087 121.376 120.500 -0.353 0.000 2.360 363 R HA 0.279 4.596 4.340 -0.037 0.000 0.318 363 R C -1.341 174.696 176.300 -0.439 0.000 0.950 363 R CA -0.523 55.449 56.100 -0.213 0.000 0.837 363 R CB 1.812 32.142 30.300 0.051 0.000 1.165 363 R HN 0.545 nan 8.270 nan 0.000 0.458 364 W N 3.000 124.067 121.300 -0.388 0.000 2.469 364 W HA 0.417 5.056 4.660 -0.036 0.000 0.320 364 W C -0.297 176.028 176.519 -0.324 0.000 1.086 364 W CA -0.161 56.983 57.345 -0.334 0.000 1.211 364 W CB 0.770 29.964 29.460 -0.444 0.000 1.298 364 W HN 0.449 nan 8.180 nan 0.000 0.525 365 Y N 0.776 121.210 120.300 0.223 0.000 2.609 365 Y HA 0.609 5.136 4.550 -0.037 0.000 0.342 365 Y C 0.173 176.184 175.900 0.186 0.000 1.058 365 Y CA -1.347 56.876 58.100 0.205 0.000 1.055 365 Y CB 2.208 40.725 38.460 0.095 0.000 1.292 365 Y HN 0.312 nan 8.280 nan 0.000 0.476 366 S N 1.309 117.204 115.700 0.325 0.000 2.569 366 S HA 0.947 5.395 4.470 -0.037 0.000 0.280 366 S C -1.175 173.534 174.600 0.181 0.000 1.111 366 S CA -1.006 57.346 58.200 0.254 0.000 0.887 366 S CB 2.789 66.084 63.200 0.158 0.000 1.095 366 S HN 0.889 nan 8.310 nan 0.000 0.476 367 R N -0.488 120.119 120.500 0.179 0.000 2.710 367 R HA 0.628 4.945 4.340 -0.037 0.000 0.270 367 R C -0.621 175.745 176.300 0.111 0.000 1.021 367 R CA -0.717 55.437 56.100 0.090 0.000 0.889 367 R CB 0.526 30.800 30.300 -0.044 0.000 1.243 367 R HN 0.768 nan 8.270 nan 0.000 0.464 368 T N -0.288 114.306 114.554 0.067 0.000 2.855 368 T HA 0.042 4.370 4.350 -0.037 0.000 0.322 368 T C 1.026 175.766 174.700 0.067 0.000 1.088 368 T CA -0.347 61.788 62.100 0.058 0.000 1.104 368 T CB 0.473 69.351 68.868 0.017 0.000 0.996 368 T HN 0.594 nan 8.240 nan 0.000 0.549 369 M N 1.440 121.075 119.600 0.060 0.000 2.193 369 M HA 0.160 4.618 4.480 -0.037 0.000 0.265 369 M C 1.496 177.819 176.300 0.039 0.000 1.071 369 M CA 0.954 56.289 55.300 0.059 0.000 1.140 369 M CB -0.586 32.040 32.600 0.044 0.000 1.369 369 M HN 0.817 nan 8.290 nan 0.000 0.423 370 S N -0.033 115.680 115.700 0.021 0.000 2.565 370 S HA 0.116 4.563 4.470 -0.037 0.000 0.276 370 S C 1.013 175.613 174.600 -0.001 0.000 1.326 370 S CA -0.303 57.901 58.200 0.007 0.000 1.045 370 S CB 0.661 63.859 63.200 -0.005 0.000 0.918 370 S HN 0.336 nan 8.310 nan 0.000 0.505 371 K N 2.331 122.730 120.400 -0.001 0.000 2.296 371 K HA 0.016 4.314 4.320 -0.037 0.000 0.200 371 K C 1.131 177.720 176.600 -0.019 0.000 1.048 371 K CA 1.014 57.298 56.287 -0.004 0.000 0.966 371 K CB 0.045 32.548 32.500 0.005 0.000 0.754 371 K HN 0.574 nan 8.250 nan 0.000 0.466 372 T N -0.163 114.374 114.554 -0.028 0.000 2.964 372 T HA 0.136 4.464 4.350 -0.037 0.000 0.249 372 T C 0.182 174.844 174.700 -0.064 0.000 1.000 372 T CA 0.188 62.264 62.100 -0.041 0.000 0.992 372 T CB 0.671 69.521 68.868 -0.031 0.000 1.087 372 T HN -0.026 nan 8.240 nan 0.000 0.489 373 K N 1.164 121.525 120.400 -0.065 0.000 2.350 373 K HA 0.521 4.819 4.320 -0.037 0.000 0.241 373 K C -0.536 175.981 176.600 -0.137 0.000 0.994 373 K CA -0.854 55.374 56.287 -0.099 0.000 0.839 373 K CB 1.842 34.306 32.500 -0.060 0.000 1.244 373 K HN -0.121 nan 8.250 nan 0.000 0.443 374 R N 1.602 121.955 120.500 -0.245 0.000 4.496 374 R HA 0.233 4.551 4.340 -0.037 0.000 0.211 374 R C -0.455 175.784 176.300 -0.103 0.000 1.738 374 R CA -0.018 55.877 56.100 -0.342 0.000 1.528 374 R CB -0.006 29.698 30.300 -0.993 0.000 1.414 374 R HN 0.208 nan 8.270 nan 0.000 0.812 375 M N 0.561 120.148 119.600 -0.021 0.000 2.326 375 M HA 0.412 4.870 4.480 -0.037 0.000 0.306 375 M C 0.386 176.714 176.300 0.046 0.000 1.054 375 M CA -0.599 54.727 55.300 0.044 0.000 0.922 375 M CB 1.676 34.295 32.600 0.032 0.000 1.632 375 M HN 0.537 nan 8.290 nan 0.000 0.436 376 G N 2.712 111.551 108.800 0.065 0.000 2.787 376 G HA2 0.018 3.955 3.960 -0.037 0.000 0.685 376 G HA3 0.018 3.955 3.960 -0.037 0.000 0.685 376 G C -1.309 173.629 174.900 0.064 0.000 1.437 376 G CA -0.702 44.431 45.100 0.054 0.000 0.872 376 G HN 0.748 nan 8.290 nan 0.000 0.566 377 M N 0.852 120.480 119.600 0.046 0.000 2.234 377 M HA 0.632 5.089 4.480 -0.037 0.000 0.267 377 M C 0.054 176.362 176.300 0.014 0.000 1.022 377 M CA 0.464 55.794 55.300 0.050 0.000 0.993 377 M CB 1.613 34.242 32.600 0.048 0.000 1.836 377 M HN 1.779 nan 8.290 nan 0.000 0.479 378 G N 3.130 111.978 108.800 0.080 0.000 2.410 378 G HA2 0.651 4.588 3.960 -0.037 0.000 0.330 378 G HA3 0.651 4.588 3.960 -0.037 0.000 0.330 378 G C -1.945 172.983 174.900 0.047 0.000 1.142 378 G CA -0.616 44.491 45.100 0.012 0.000 0.902 378 G HN 0.725 nan 8.290 nan 0.000 0.491 379 L N 1.106 122.242 121.223 -0.146 0.000 2.295 379 L HA 0.714 5.032 4.340 -0.037 0.000 0.285 379 L C -1.238 175.543 176.870 -0.149 0.000 1.035 379 L CA -0.914 53.902 54.840 -0.039 0.000 0.806 379 L CB 0.770 42.774 42.059 -0.091 0.000 1.214 379 L HN 0.538 nan 8.230 nan 0.000 0.426 380 Y N 3.315 123.646 120.300 0.052 0.000 2.570 380 Y HA 0.781 5.308 4.550 -0.038 0.000 0.345 380 Y C -0.603 175.245 175.900 -0.086 0.000 1.014 380 Y CA -0.956 57.141 58.100 -0.005 0.000 1.063 380 Y CB 2.312 40.763 38.460 -0.015 0.000 1.272 380 Y HN 0.404 nan 8.280 nan 0.000 0.477 381 V N 1.884 121.725 119.914 -0.122 0.000 3.012 381 V HA 0.665 4.762 4.120 -0.037 0.000 0.307 381 V C -1.803 174.062 176.094 -0.382 0.000 1.166 381 V CA -0.741 61.223 62.300 -0.560 0.000 0.974 381 V CB 2.230 33.195 31.823 -1.430 0.000 1.040 381 V HN 0.795 nan 8.190 nan 0.000 0.428 382 K N 4.150 124.282 120.400 -0.446 0.000 2.535 382 K HA 0.599 4.896 4.320 -0.037 0.000 0.251 382 K C -2.215 174.158 176.600 -0.378 0.000 0.942 382 K CA -0.517 55.605 56.287 -0.275 0.000 0.798 382 K CB 1.834 34.275 32.500 -0.098 0.000 1.267 382 K HN 0.644 nan 8.250 nan 0.000 0.434 383 Y N 3.274 123.517 120.300 -0.095 0.000 2.330 383 Y HA 0.246 4.774 4.550 -0.037 0.000 0.336 383 Y C 0.454 176.341 175.900 -0.023 0.000 1.036 383 Y CA 0.178 58.246 58.100 -0.054 0.000 1.125 383 Y CB 1.063 39.493 38.460 -0.049 0.000 1.194 383 Y HN 0.813 nan 8.280 nan 0.000 0.469 384 D N 0.623 121.103 120.400 0.134 0.000 3.582 384 D HA -0.189 4.428 4.640 -0.037 0.000 0.258 384 D C 0.681 176.996 176.300 0.025 0.000 1.930 384 D CA 1.740 55.786 54.000 0.078 0.000 1.144 384 D CB -0.774 40.073 40.800 0.078 0.000 0.858 384 D HN 1.073 nan 8.370 nan 0.000 1.045 385 G N 0.141 108.946 108.800 0.009 0.000 2.697 385 G HA2 0.009 3.946 3.960 -0.037 0.000 0.240 385 G HA3 0.009 3.946 3.960 -0.037 0.000 0.240 385 G C -0.860 174.006 174.900 -0.057 0.000 1.346 385 G CA 0.662 45.749 45.100 -0.021 0.000 0.887 385 G HN 0.899 nan 8.290 nan 0.000 0.569 386 D N -0.048 120.301 120.400 -0.085 0.000 2.505 386 D HA 0.594 5.211 4.640 -0.037 0.000 0.250 386 D C -1.297 174.886 176.300 -0.194 0.000 1.164 386 D CA -2.106 51.805 54.000 -0.148 0.000 0.870 386 D CB 1.700 42.455 40.800 -0.076 0.000 1.160 386 D HN 0.014 nan 8.370 nan 0.000 0.549 387 P HA -0.024 nan 4.420 nan 0.000 0.225 387 P C 1.045 178.185 177.300 -0.267 0.000 1.148 387 P CA 0.509 63.330 63.100 -0.465 0.000 0.779 387 P CB 0.130 31.218 31.700 -1.020 0.000 0.780 388 W N 0.162 121.291 121.300 -0.285 0.000 2.467 388 W HA 0.021 4.659 4.660 -0.038 0.000 0.275 388 W C 1.843 178.301 176.519 -0.101 0.000 1.239 388 W CA 1.932 59.186 57.345 -0.151 0.000 1.266 388 W CB -1.657 27.760 29.460 -0.072 0.000 1.112 388 W HN 0.160 nan 8.180 nan 0.000 0.576 389 T N -4.895 109.729 114.554 0.117 0.000 2.958 389 T HA 0.106 4.434 4.350 -0.037 0.000 0.256 389 T C -0.164 174.541 174.700 0.008 0.000 0.983 389 T CA -0.199 61.938 62.100 0.062 0.000 0.924 389 T CB 0.040 68.951 68.868 0.071 0.000 1.136 389 T HN -0.334 nan 8.240 nan 0.000 0.506 390 D N 2.862 123.246 120.400 -0.026 0.000 2.338 390 D HA 0.336 4.953 4.640 -0.037 0.000 0.255 390 D C 1.193 177.458 176.300 -0.057 0.000 1.237 390 D CA 0.133 54.105 54.000 -0.047 0.000 0.883 390 D CB 1.409 42.167 40.800 -0.071 0.000 1.087 390 D HN 0.398 nan 8.370 nan 0.000 0.485 391 S N 1.418 117.093 115.700 -0.043 0.000 2.558 391 S HA -0.016 4.432 4.470 -0.037 0.000 0.217 391 S C 0.579 175.136 174.600 -0.072 0.000 0.975 391 S CA -0.440 57.731 58.200 -0.048 0.000 0.912 391 S CB 0.148 63.333 63.200 -0.026 0.000 0.776 391 S HN 0.277 nan 8.310 nan 0.000 0.526 392 D N 3.055 123.415 120.400 -0.068 0.000 2.506 392 D HA 0.346 4.964 4.640 -0.037 0.000 0.234 392 D C 0.391 176.630 176.300 -0.102 0.000 1.143 392 D CA 0.631 54.589 54.000 -0.071 0.000 0.871 392 D CB 0.684 41.452 40.800 -0.054 0.000 1.190 392 D HN 0.494 nan 8.370 nan 0.000 0.459 393 A N 2.438 125.199 122.820 -0.099 0.000 2.477 393 A HA 0.169 4.466 4.320 -0.037 0.000 0.246 393 A C -0.038 177.491 177.584 -0.093 0.000 1.078 393 A CA -0.459 51.507 52.037 -0.117 0.000 0.770 393 A CB 0.152 19.099 19.000 -0.090 0.000 1.011 393 A HN 0.405 nan 8.150 nan 0.000 0.494 394 L N 1.786 122.940 121.223 -0.115 0.000 2.453 394 L HA 0.297 4.615 4.340 -0.037 0.000 0.272 394 L C 1.103 178.009 176.870 0.061 0.000 1.182 394 L CA 0.542 55.349 54.840 -0.054 0.000 0.858 394 L CB 0.206 42.202 42.059 -0.105 0.000 1.120 394 L HN 0.772 nan 8.230 nan 0.000 0.474 395 A N 4.432 127.267 122.820 0.025 0.000 2.451 395 A HA 0.309 4.606 4.320 -0.037 0.000 0.266 395 A C -0.192 177.390 177.584 -0.003 0.000 1.119 395 A CA -0.427 51.617 52.037 0.011 0.000 0.786 395 A CB -0.269 18.717 19.000 -0.024 0.000 1.061 395 A HN 0.627 nan 8.150 nan 0.000 0.503 396 L N 3.910 125.093 121.223 -0.068 0.000 2.433 396 L HA 0.281 4.599 4.340 -0.037 0.000 0.275 396 L C 1.237 177.959 176.870 -0.247 0.000 1.128 396 L CA 1.112 55.728 54.840 -0.374 0.000 0.875 396 L CB 0.753 42.612 42.059 -0.333 0.000 1.171 396 L HN 0.706 nan 8.230 nan 0.000 0.463 397 S N 3.240 118.787 115.700 -0.256 0.000 2.427 397 S HA 0.522 4.970 4.470 -0.037 0.000 0.224 397 S C 0.608 175.182 174.600 -0.044 0.000 1.047 397 S CA 0.431 58.597 58.200 -0.056 0.000 0.953 397 S CB -0.108 63.161 63.200 0.115 0.000 0.824 397 S HN 1.038 nan 8.310 nan 0.000 0.502 398 G N -0.184 108.542 108.800 -0.123 0.000 2.466 398 G HA2 0.455 4.392 3.960 -0.037 0.000 0.291 398 G HA3 0.455 4.392 3.960 -0.037 0.000 0.291 398 G C -1.882 172.940 174.900 -0.130 0.000 1.460 398 G CA -0.507 44.543 45.100 -0.084 0.000 0.791 398 G HN 0.210 nan 8.290 nan 0.000 0.505 399 V N 1.983 121.852 119.914 -0.074 0.000 2.353 399 V HA 0.228 4.326 4.120 -0.037 0.000 0.264 399 V C 1.211 177.248 176.094 -0.095 0.000 1.049 399 V CA -0.010 62.246 62.300 -0.073 0.000 0.896 399 V CB 0.871 32.680 31.823 -0.024 0.000 1.025 399 V HN 0.783 nan 8.190 nan 0.000 0.475 400 M N 3.999 123.474 119.600 -0.208 0.000 2.334 400 M HA 0.120 4.577 4.480 -0.037 0.000 0.266 400 M C 0.003 176.251 176.300 -0.087 0.000 1.082 400 M CA 1.197 56.269 55.300 -0.381 0.000 1.141 400 M CB 0.423 32.572 32.600 -0.753 0.000 1.380 400 M HN 0.444 nan 8.290 nan 0.000 0.440 401 V N 0.627 120.516 119.914 -0.041 0.000 2.612 401 V HA 0.215 4.312 4.120 -0.037 0.000 0.301 401 V C -0.094 176.007 176.094 0.012 0.000 1.059 401 V CA -1.200 61.109 62.300 0.015 0.000 0.886 401 V CB 1.645 33.495 31.823 0.046 0.000 1.007 401 V HN 0.361 nan 8.190 nan 0.000 0.426 402 S N 4.452 120.156 115.700 0.007 0.000 2.576 402 S HA 0.177 4.625 4.470 -0.037 0.000 0.272 402 S C 1.174 175.786 174.600 0.019 0.000 1.352 402 S CA -0.077 58.128 58.200 0.008 0.000 1.021 402 S CB 0.637 63.836 63.200 -0.002 0.000 0.887 402 S HN 0.793 nan 8.310 nan 0.000 0.542 403 M N 0.877 120.489 119.600 0.020 0.000 2.426 403 M HA -0.102 4.356 4.480 -0.037 0.000 0.261 403 M C 1.226 177.540 176.300 0.025 0.000 1.068 403 M CA 1.710 57.024 55.300 0.023 0.000 1.066 403 M CB -0.783 31.829 32.600 0.019 0.000 1.399 403 M HN 0.844 nan 8.290 nan 0.000 0.449 404 E N -0.141 120.071 120.200 0.020 0.000 2.474 404 E HA 0.079 4.406 4.350 -0.037 0.000 0.194 404 E C -0.033 176.582 176.600 0.025 0.000 1.041 404 E CA 0.244 56.655 56.400 0.019 0.000 0.874 404 E CB 0.181 29.887 29.700 0.010 0.000 0.914 404 E HN 0.438 nan 8.360 nan 0.000 0.498 405 E N 0.997 121.216 120.200 0.031 0.000 2.212 405 E HA 0.272 4.600 4.350 -0.037 0.000 0.270 405 E C -2.417 174.230 176.600 0.079 0.000 0.956 405 E CA -2.503 53.922 56.400 0.042 0.000 0.825 405 E CB 1.112 30.830 29.700 0.030 0.000 1.167 405 E HN -0.070 nan 8.360 nan 0.000 0.400 406 P HA 0.199 nan 4.420 nan 0.000 0.280 406 P C -0.446 177.013 177.300 0.265 0.000 1.244 406 P CA -0.387 62.844 63.100 0.220 0.000 0.784 406 P CB 0.746 32.562 31.700 0.193 0.000 0.913 407 G N 2.341 111.351 108.800 0.350 0.000 2.990 407 G HA2 0.410 4.348 3.960 -0.037 0.000 0.300 407 G HA3 0.410 4.348 3.960 -0.037 0.000 0.300 407 G C -0.971 174.137 174.900 0.348 0.000 1.498 407 G CA -0.398 44.876 45.100 0.290 0.000 1.074 407 G HN 0.331 nan 8.290 nan 0.000 0.542 408 W N 0.881 122.243 121.300 0.104 0.000 2.055 408 W HA 0.524 5.163 4.660 -0.035 0.000 0.644 408 W C 0.372 177.077 176.519 0.310 0.000 1.508 408 W CA -0.794 56.647 57.345 0.160 0.000 0.956 408 W CB -0.559 28.942 29.460 0.068 0.000 3.478 408 W HN 0.315 nan 8.180 nan 0.000 0.744 409 Y N 1.622 122.176 120.300 0.423 0.000 2.757 409 Y HA 0.217 4.744 4.550 -0.038 0.000 0.344 409 Y C 0.799 176.898 175.900 0.332 0.000 1.263 409 Y CA -0.519 57.784 58.100 0.339 0.000 1.493 409 Y CB -0.481 38.198 38.460 0.365 0.000 1.342 409 Y HN 0.053 nan 8.280 nan 0.000 0.627 410 S N 2.598 118.550 115.700 0.420 0.000 2.588 410 S HA 0.903 5.351 4.470 -0.037 0.000 0.275 410 S C -1.215 173.597 174.600 0.354 0.000 1.130 410 S CA -0.932 57.441 58.200 0.288 0.000 0.855 410 S CB 2.331 65.631 63.200 0.168 0.000 1.116 410 S HN 0.539 nan 8.310 nan 0.000 0.472 411 F N -1.734 118.387 119.950 0.285 0.000 2.713 411 F HA 0.911 5.416 4.527 -0.038 0.000 0.311 411 F C -0.275 175.721 175.800 0.326 0.000 1.141 411 F CA -0.932 57.238 58.000 0.282 0.000 0.939 411 F CB 0.892 40.079 39.000 0.311 0.000 1.325 411 F HN 0.896 nan 8.300 nan 0.000 0.453 412 G N 0.692 109.806 108.800 0.523 0.000 2.400 412 G HA2 0.737 4.675 3.960 -0.037 0.000 0.333 412 G HA3 0.737 4.675 3.960 -0.037 0.000 0.333 412 G C -1.790 173.470 174.900 0.600 0.000 1.143 412 G CA -0.886 44.443 45.100 0.381 0.000 0.914 412 G HN 1.157 nan 8.290 nan 0.000 0.480 413 F N -1.361 118.747 119.950 0.263 0.000 2.779 413 F HA 0.791 5.297 4.527 -0.035 0.000 0.316 413 F C -1.045 174.852 175.800 0.162 0.000 1.164 413 F CA -1.360 56.791 58.000 0.251 0.000 0.924 413 F CB 1.488 40.702 39.000 0.355 0.000 1.348 413 F HN 0.427 nan 8.300 nan 0.000 0.467 414 E N 1.819 122.152 120.200 0.222 0.000 2.275 414 E HA 0.522 4.850 4.350 -0.037 0.000 0.270 414 E C -1.319 175.386 176.600 0.175 0.000 0.882 414 E CA -0.760 55.672 56.400 0.054 0.000 0.758 414 E CB 3.166 32.921 29.700 0.091 0.000 1.195 414 E HN 0.535 nan 8.360 nan 0.000 0.419 415 I N 2.057 122.673 120.570 0.076 0.000 2.440 415 I HA 0.240 4.388 4.170 -0.037 0.000 0.294 415 I C -0.019 176.134 176.117 0.061 0.000 0.995 415 I CA -0.899 60.474 61.300 0.122 0.000 1.306 415 I CB 0.724 38.779 38.000 0.092 0.000 1.407 415 I HN 0.123 nan 8.210 nan 0.000 0.501 416 K N 4.169 124.608 120.400 0.063 0.000 2.266 416 K HA 0.218 4.516 4.320 -0.037 0.000 0.274 416 K C -0.478 176.133 176.600 0.019 0.000 1.090 416 K CA -0.349 55.959 56.287 0.035 0.000 0.925 416 K CB 0.106 32.623 32.500 0.028 0.000 1.225 416 K HN 0.376 nan 8.250 nan 0.000 0.458 417 D N 1.420 121.825 120.400 0.008 0.000 2.433 417 D HA 0.109 4.726 4.640 -0.037 0.000 0.255 417 D C 0.866 177.168 176.300 0.003 0.000 1.226 417 D CA -0.118 53.883 54.000 0.001 0.000 1.015 417 D CB 0.955 41.749 40.800 -0.009 0.000 1.091 417 D HN 0.243 nan 8.370 nan 0.000 0.527 418 K N -0.269 120.131 120.400 0.000 0.000 2.074 418 K HA -0.143 4.155 4.320 -0.037 0.000 0.209 418 K C 0.940 177.542 176.600 0.003 0.000 1.048 418 K CA 1.459 57.747 56.287 0.001 0.000 0.926 418 K CB 0.101 32.600 32.500 -0.001 0.000 0.713 418 K HN 0.323 nan 8.250 nan 0.000 0.444 419 K N -1.181 119.220 120.400 0.002 0.000 2.517 419 K HA 0.119 4.417 4.320 -0.037 0.000 0.210 419 K C -0.333 176.270 176.600 0.004 0.000 1.166 419 K CA -0.077 56.212 56.287 0.003 0.000 1.030 419 K CB 1.134 33.635 32.500 0.000 0.000 0.974 419 K HN 0.235 nan 8.250 nan 0.000 0.585 420 c N -1.233 117.370 118.600 0.005 0.000 3.321 420 c HA 0.571 5.119 4.570 -0.037 0.000 0.329 420 c C -1.796 172.297 174.090 0.005 0.000 1.394 420 c CA -1.235 55.098 56.329 0.006 0.000 1.291 420 c CB 1.503 44.016 42.510 0.004 0.000 1.606 420 c HN 0.018 nan 8.230 nan 0.000 0.463 421 D N 0.701 121.106 120.400 0.008 0.000 2.185 421 D HA 0.603 5.221 4.640 -0.037 0.000 0.247 421 D C -0.736 175.551 176.300 -0.022 0.000 1.027 421 D CA -0.203 53.801 54.000 0.008 0.000 0.861 421 D CB 2.102 42.920 40.800 0.030 0.000 1.202 421 D HN 0.541 nan 8.370 nan 0.000 0.453 422 V N 4.104 123.986 119.914 -0.053 0.000 2.313 422 V HA 0.289 4.387 4.120 -0.037 0.000 0.278 422 V C -2.157 173.810 176.094 -0.213 0.000 1.017 422 V CA -1.614 60.606 62.300 -0.134 0.000 0.823 422 V CB 1.386 33.118 31.823 -0.151 0.000 1.010 422 V HN 0.383 nan 8.190 nan 0.000 0.443 423 P HA 0.231 nan 4.420 nan 0.000 0.271 423 P C -0.685 176.302 177.300 -0.521 0.000 1.220 423 P CA 0.006 62.949 63.100 -0.261 0.000 0.768 423 P CB 0.820 32.462 31.700 -0.096 0.000 0.848 424 c N 4.107 122.391 118.600 -0.526 0.000 2.898 424 c HA 0.608 5.155 4.570 -0.037 0.000 0.304 424 c C -0.116 173.804 174.090 -0.283 0.000 1.237 424 c CA -0.599 55.365 56.329 -0.607 0.000 1.529 424 c CB 1.734 43.538 42.510 -1.176 0.000 2.021 424 c HN 0.451 nan 8.230 nan 0.000 0.474 425 I N 1.993 122.582 120.570 0.031 0.000 2.474 425 I HA 0.597 4.745 4.170 -0.037 0.000 0.294 425 I C 0.491 176.627 176.117 0.031 0.000 1.005 425 I CA 0.310 61.648 61.300 0.063 0.000 1.113 425 I CB 1.404 39.475 38.000 0.118 0.000 1.289 425 I HN 0.912 nan 8.210 nan 0.000 0.436 426 G N 6.017 114.603 108.800 -0.358 0.000 2.432 426 G HA2 0.817 4.755 3.960 -0.037 0.000 0.331 426 G HA3 0.817 4.755 3.960 -0.037 0.000 0.331 426 G C -1.048 173.510 174.900 -0.571 0.000 1.170 426 G CA -0.452 44.295 45.100 -0.588 0.000 0.943 426 G HN 0.455 nan 8.290 nan 0.000 0.483 427 I N 0.483 120.998 120.570 -0.091 0.000 2.512 427 I HA 0.237 4.385 4.170 -0.037 0.000 0.287 427 I C -0.100 176.154 176.117 0.229 0.000 1.069 427 I CA -0.594 60.767 61.300 0.102 0.000 1.056 427 I CB 2.477 40.557 38.000 0.133 0.000 1.229 427 I HN 0.515 nan 8.210 nan 0.000 0.429 428 E N 7.501 127.901 120.200 0.332 0.000 2.290 428 E HA 0.316 4.644 4.350 -0.037 0.000 0.277 428 E C -1.002 175.698 176.600 0.167 0.000 1.035 428 E CA -0.201 56.371 56.400 0.286 0.000 0.873 428 E CB 0.757 30.667 29.700 0.350 0.000 1.029 428 E HN 0.533 nan 8.360 nan 0.000 0.419 429 M N 5.222 124.828 119.600 0.011 0.000 2.016 429 M HA 0.218 4.676 4.480 -0.037 0.000 0.315 429 M C -1.062 174.976 176.300 -0.437 0.000 0.930 429 M CA -0.722 54.519 55.300 -0.099 0.000 0.899 429 M CB 1.607 34.179 32.600 -0.046 0.000 1.401 429 M HN 0.212 nan 8.290 nan 0.000 0.386 430 V N 3.086 122.590 119.914 -0.682 0.000 2.530 430 V HA 0.090 4.187 4.120 -0.037 0.000 0.282 430 V C 0.496 176.056 176.094 -0.890 0.000 1.048 430 V CA -0.370 61.303 62.300 -1.045 0.000 0.997 430 V CB 0.456 31.102 31.823 -1.962 0.000 0.987 430 V HN 0.580 nan 8.190 nan 0.000 0.477 431 H N 3.308 122.040 119.070 -0.562 0.000 3.067 431 H HA 0.225 4.758 4.556 -0.038 0.000 0.265 431 H C -0.533 174.359 175.328 -0.727 0.000 1.234 431 H CA -0.392 55.326 56.048 -0.550 0.000 1.452 431 H CB 0.366 29.799 29.762 -0.549 0.000 1.527 431 H HN 0.597 nan 8.280 nan 0.000 0.486 432 D N 2.004 122.150 120.400 -0.423 0.000 2.392 432 D HA 0.246 4.864 4.640 -0.037 0.000 0.228 432 D C 0.829 177.039 176.300 -0.149 0.000 1.074 432 D CA -0.648 53.201 54.000 -0.250 0.000 0.838 432 D CB 0.941 41.751 40.800 0.016 0.000 1.067 432 D HN 0.670 nan 8.370 nan 0.000 0.511 433 G N 2.165 110.853 108.800 -0.186 0.000 3.969 433 G HA2 0.544 4.482 3.960 -0.037 0.000 0.291 433 G HA3 0.544 4.482 3.960 -0.037 0.000 0.291 433 G C 0.647 175.492 174.900 -0.093 0.000 1.016 433 G CA 0.076 45.075 45.100 -0.168 0.000 0.819 433 G HN 0.890 nan 8.290 nan 0.000 0.493 434 G N 1.054 109.841 108.800 -0.023 0.000 2.728 434 G HA2 -0.185 3.753 3.960 -0.037 0.000 0.294 434 G HA3 -0.185 3.753 3.960 -0.037 0.000 0.294 434 G C 0.794 175.669 174.900 -0.041 0.000 1.342 434 G CA 0.056 45.145 45.100 -0.018 0.000 0.866 434 G HN 0.821 nan 8.290 nan 0.000 0.534 435 K N -0.470 119.907 120.400 -0.039 0.000 2.432 435 K HA 0.152 4.449 4.320 -0.037 0.000 0.196 435 K C 1.187 177.784 176.600 -0.005 0.000 1.038 435 K CA 1.628 57.891 56.287 -0.039 0.000 0.986 435 K CB 0.222 32.700 32.500 -0.037 0.000 0.782 435 K HN 0.352 nan 8.250 nan 0.000 0.485 436 E N 1.034 121.233 120.200 -0.003 0.000 2.489 436 E HA 0.036 4.364 4.350 -0.037 0.000 0.193 436 E C 0.229 176.861 176.600 0.053 0.000 1.057 436 E CA 0.343 56.759 56.400 0.026 0.000 0.866 436 E CB 0.732 30.442 29.700 0.016 0.000 0.916 436 E HN 0.330 nan 8.360 nan 0.000 0.500 437 T N -0.808 113.751 114.554 0.008 0.000 2.654 437 T HA 0.339 4.667 4.350 -0.037 0.000 0.289 437 T C -1.147 173.487 174.700 -0.110 0.000 1.062 437 T CA -0.974 61.119 62.100 -0.012 0.000 1.041 437 T CB 0.579 69.358 68.868 -0.149 0.000 1.417 437 T HN 0.174 nan 8.240 nan 0.000 0.510 438 W N 1.660 122.695 121.300 -0.441 0.000 2.112 438 W HA 0.439 5.079 4.660 -0.033 0.000 0.349 438 W C -0.494 175.898 176.519 -0.212 0.000 1.289 438 W CA -0.390 56.646 57.345 -0.515 0.000 1.256 438 W CB -0.321 28.523 29.460 -1.027 0.000 1.148 438 W HN 0.617 nan 8.180 nan 0.000 0.590 439 H N 1.411 120.467 119.070 -0.023 0.000 3.013 439 H HA 0.343 4.877 4.556 -0.037 0.000 0.326 439 H C -1.193 174.160 175.328 0.043 0.000 0.973 439 H CA 0.035 56.010 56.048 -0.121 0.000 1.369 439 H CB 1.984 31.664 29.762 -0.136 0.000 1.598 439 H HN 0.524 nan 8.280 nan 0.000 0.518 440 S N 2.724 118.348 115.700 -0.128 0.000 2.973 440 S HA 0.887 5.334 4.470 -0.037 0.000 0.317 440 S C -1.646 172.912 174.600 -0.071 0.000 1.196 440 S CA 0.060 58.284 58.200 0.040 0.000 0.894 440 S CB 1.699 65.002 63.200 0.173 0.000 1.292 440 S HN 0.815 nan 8.310 nan 0.000 0.614 441 A N 0.151 123.047 122.820 0.127 0.000 2.547 441 A HA 0.852 5.149 4.320 -0.037 0.000 0.297 441 A C -0.459 177.207 177.584 0.138 0.000 1.056 441 A CA -0.041 51.946 52.037 -0.085 0.000 0.688 441 A CB 0.918 19.840 19.000 -0.130 0.000 1.282 441 A HN 1.335 nan 8.150 nan 0.000 0.400 442 A N 0.461 123.280 122.820 -0.001 0.000 2.240 442 A HA 0.880 5.177 4.320 -0.037 0.000 0.292 442 A C 0.143 177.810 177.584 0.137 0.000 1.121 442 A CA -0.221 51.904 52.037 0.147 0.000 0.851 442 A CB 0.498 19.574 19.000 0.126 0.000 1.167 442 A HN 1.104 nan 8.150 nan 0.000 0.503 443 T N 0.678 115.332 114.554 0.166 0.000 2.949 443 T HA 0.597 4.924 4.350 -0.037 0.000 0.300 443 T C -0.461 174.306 174.700 0.112 0.000 0.988 443 T CA 0.170 62.379 62.100 0.181 0.000 0.993 443 T CB 1.199 70.207 68.868 0.232 0.000 0.984 443 T HN 1.110 nan 8.240 nan 0.000 0.442 444 A N 3.512 126.412 122.820 0.134 0.000 2.305 444 A HA 0.869 5.166 4.320 -0.037 0.000 0.322 444 A C -0.607 177.067 177.584 0.150 0.000 1.187 444 A CA -0.595 51.519 52.037 0.129 0.000 0.825 444 A CB 0.246 19.366 19.000 0.200 0.000 1.164 444 A HN 0.763 nan 8.150 nan 0.000 0.498 445 I N 1.749 122.364 120.570 0.075 0.000 2.418 445 I HA 0.365 4.512 4.170 -0.037 0.000 0.287 445 I C -1.187 174.899 176.117 -0.052 0.000 1.008 445 I CA 0.046 61.412 61.300 0.110 0.000 1.104 445 I CB 1.402 39.487 38.000 0.142 0.000 1.264 445 I HN 0.592 nan 8.210 nan 0.000 0.438 446 Y N 4.472 124.805 120.300 0.054 0.000 2.364 446 Y HA 0.648 5.176 4.550 -0.036 0.000 0.340 446 Y C -0.194 175.629 175.900 -0.128 0.000 0.975 446 Y CA -0.388 57.738 58.100 0.043 0.000 1.089 446 Y CB 1.852 40.409 38.460 0.162 0.000 1.192 446 Y HN 0.486 nan 8.280 nan 0.000 0.454 447 c N 3.336 121.773 118.600 -0.271 0.000 2.802 447 c HA 0.411 4.959 4.570 -0.037 0.000 0.307 447 c C -0.430 172.985 174.090 -1.125 0.000 1.222 447 c CA -1.264 54.607 56.329 -0.765 0.000 1.580 447 c CB 1.637 43.868 42.510 -0.465 0.000 2.119 447 c HN 0.768 nan 8.230 nan 0.000 0.479 448 L N 4.343 124.568 121.223 -1.662 0.000 2.562 448 L HA 0.364 4.682 4.340 -0.037 0.000 0.271 448 L C 0.004 176.602 176.870 -0.452 0.000 1.167 448 L CA 1.298 55.512 54.840 -1.043 0.000 0.917 448 L CB -0.188 41.417 42.059 -0.756 0.000 1.187 448 L HN 0.775 nan 8.230 nan 0.000 0.482 449 M N 4.826 124.273 119.600 -0.255 0.000 2.234 449 M HA 0.671 5.129 4.480 -0.037 0.000 0.267 449 M C 0.078 176.347 176.300 -0.052 0.000 1.022 449 M CA -0.075 55.143 55.300 -0.136 0.000 0.993 449 M CB 1.256 33.775 32.600 -0.135 0.000 1.836 449 M HN 0.749 nan 8.290 nan 0.000 0.479 450 G N 2.952 111.736 108.800 -0.026 0.000 2.598 450 G HA2 -0.139 3.799 3.960 -0.037 0.000 0.244 450 G HA3 -0.139 3.799 3.960 -0.037 0.000 0.244 450 G C -0.533 174.389 174.900 0.038 0.000 1.302 450 G CA 0.004 45.106 45.100 0.005 0.000 0.903 450 G HN 1.744 nan 8.290 nan 0.000 0.575 451 S N -1.094 114.632 115.700 0.044 0.000 2.751 451 S HA 1.052 5.499 4.470 -0.037 0.000 0.310 451 S C 0.827 175.467 174.600 0.068 0.000 1.128 451 S CA 0.675 58.915 58.200 0.066 0.000 0.931 451 S CB 1.700 64.931 63.200 0.051 0.000 1.177 451 S HN 3.051 nan 8.310 nan 0.000 0.530 452 G N 0.198 109.046 108.800 0.079 0.000 2.418 452 G HA2 0.138 4.075 3.960 -0.037 0.000 0.206 452 G HA3 0.138 4.075 3.960 -0.037 0.000 0.206 452 G C -1.582 173.378 174.900 0.100 0.000 1.202 452 G CA -0.155 44.989 45.100 0.073 0.000 1.061 452 G HN 1.232 nan 8.290 nan 0.000 0.563 453 Q N -0.216 119.638 119.800 0.090 0.000 2.387 453 Q HA 0.685 5.002 4.340 -0.037 0.000 0.273 453 Q C -0.043 176.027 176.000 0.118 0.000 1.089 453 Q CA -1.062 54.806 55.803 0.108 0.000 0.824 453 Q CB 2.543 31.329 28.738 0.081 0.000 1.367 453 Q HN 1.303 nan 8.270 nan 0.000 0.443 454 L N 2.238 123.547 121.223 0.144 0.000 2.601 454 L HA -0.138 4.180 4.340 -0.037 0.000 0.277 454 L C -0.006 176.957 176.870 0.156 0.000 1.219 454 L CA -0.020 54.920 54.840 0.168 0.000 0.915 454 L CB 0.296 42.456 42.059 0.168 0.000 1.160 454 L HN 0.621 nan 8.230 nan 0.000 0.494 455 L N 5.253 126.585 121.223 0.181 0.000 2.388 455 L HA 0.229 4.546 4.340 -0.037 0.000 0.209 455 L C -0.075 176.984 176.870 0.316 0.000 1.061 455 L CA 0.809 55.748 54.840 0.164 0.000 0.834 455 L CB -0.372 41.719 42.059 0.054 0.000 1.029 455 L HN 0.624 nan 8.230 nan 0.000 0.473 456 W N 1.085 122.466 121.300 0.136 0.000 3.032 456 W HA 0.314 4.951 4.660 -0.039 0.000 0.335 456 W C -0.329 176.317 176.519 0.211 0.000 1.154 456 W CA -1.686 55.737 57.345 0.131 0.000 1.204 456 W CB 1.143 30.656 29.460 0.089 0.000 1.416 456 W HN 0.049 nan 8.180 nan 0.000 0.521 457 D N 0.616 121.107 120.400 0.150 0.000 2.432 457 D HA 0.507 5.125 4.640 -0.037 0.000 0.258 457 D C -0.799 175.504 176.300 0.005 0.000 1.146 457 D CA -0.240 53.815 54.000 0.091 0.000 1.015 457 D CB 1.613 42.406 40.800 -0.011 0.000 1.107 457 D HN 0.092 nan 8.370 nan 0.000 0.529 458 T N -0.143 114.455 114.554 0.073 0.000 2.824 458 T HA 0.474 4.801 4.350 -0.037 0.000 0.282 458 T C -0.087 174.605 174.700 -0.013 0.000 0.993 458 T CA -0.761 61.359 62.100 0.034 0.000 0.967 458 T CB 1.464 70.426 68.868 0.157 0.000 0.960 458 T HN 0.475 nan 8.240 nan 0.000 0.441 459 V N 0.684 120.565 119.914 -0.056 0.000 2.815 459 V HA 0.721 4.819 4.120 -0.037 0.000 0.314 459 V C 1.197 177.289 176.094 -0.003 0.000 1.064 459 V CA -0.406 61.873 62.300 -0.034 0.000 0.952 459 V CB 1.377 33.159 31.823 -0.068 0.000 1.020 459 V HN 0.943 nan 8.190 nan 0.000 0.439 460 T N -1.229 113.341 114.554 0.027 0.000 2.978 460 T HA 0.282 4.610 4.350 -0.037 0.000 0.262 460 T C 1.654 176.384 174.700 0.049 0.000 1.063 460 T CA 1.584 63.728 62.100 0.073 0.000 1.140 460 T CB -0.201 68.770 68.868 0.172 0.000 0.886 460 T HN 2.525 nan 8.240 nan 0.000 0.470 461 G N 0.510 109.325 108.800 0.025 0.000 2.199 461 G HA2 -0.218 3.720 3.960 -0.037 0.000 0.254 461 G HA3 -0.218 3.720 3.960 -0.037 0.000 0.254 461 G C 0.090 174.988 174.900 -0.004 0.000 0.982 461 G CA 0.017 45.112 45.100 -0.008 0.000 0.632 461 G HN 0.780 nan 8.290 nan 0.000 0.529 462 V N 1.737 121.673 119.914 0.037 0.000 2.461 462 V HA 0.510 4.607 4.120 -0.037 0.000 0.275 462 V C 0.029 176.136 176.094 0.023 0.000 1.047 462 V CA -0.279 62.030 62.300 0.015 0.000 0.955 462 V CB 1.749 33.559 31.823 -0.021 0.000 0.988 462 V HN 0.363 nan 8.190 nan 0.000 0.471 463 D N 4.686 125.094 120.400 0.013 0.000 2.329 463 D HA 0.308 4.925 4.640 -0.037 0.000 0.232 463 D C 0.734 177.058 176.300 0.040 0.000 1.088 463 D CA -0.374 53.636 54.000 0.016 0.000 0.835 463 D CB 1.525 42.332 40.800 0.013 0.000 1.078 463 D HN 0.470 nan 8.370 nan 0.000 0.495 464 M N 2.646 122.244 119.600 -0.002 0.000 2.557 464 M HA -0.002 4.456 4.480 -0.037 0.000 0.259 464 M C 1.709 178.041 176.300 0.052 0.000 1.086 464 M CA 0.352 55.641 55.300 -0.019 0.000 1.096 464 M CB 0.160 32.582 32.600 -0.297 0.000 1.424 464 M HN 0.497 nan 8.290 nan 0.000 0.488 465 A N 0.611 123.454 122.820 0.039 0.000 2.066 465 A HA 0.106 4.403 4.320 -0.037 0.000 0.218 465 A C 1.277 178.916 177.584 0.091 0.000 1.157 465 A CA 0.526 52.597 52.037 0.056 0.000 0.670 465 A CB -0.262 18.755 19.000 0.029 0.000 0.804 465 A HN 0.351 nan 8.150 nan 0.000 0.453 466 L N 0.000 121.281 121.223 0.096 0.000 2.949 466 L HA 0.000 4.318 4.340 -0.037 0.000 0.249 466 L CA 0.000 54.886 54.840 0.077 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