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_K 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 0.000 177.196 177.300 -0.173 0.000 1.155 78 P CA 0.000 63.042 63.100 -0.096 0.000 0.800 78 P CB 0.000 31.654 31.700 -0.077 0.000 0.726 79 E N -0.569 119.539 120.200 -0.154 0.000 2.378 79 E HA 0.403 4.752 4.350 -0.001 0.000 0.265 79 E C -0.940 175.563 176.600 -0.161 0.000 0.932 79 E CA -0.447 55.823 56.400 -0.217 0.000 0.795 79 E CB 1.140 30.800 29.700 -0.066 0.000 1.296 79 E HN 0.434 nan 8.360 nan 0.000 0.438 80 W N 1.075 122.391 121.300 0.026 0.000 2.193 80 W HA 0.116 4.776 4.660 -0.001 0.000 0.338 80 W C 1.037 177.528 176.519 -0.046 0.000 1.310 80 W CA -0.309 57.002 57.345 -0.057 0.000 1.243 80 W CB 0.355 29.734 29.460 -0.134 0.000 1.165 80 W HN 0.235 nan 8.180 nan 0.000 0.566 81 T N -0.051 114.582 114.554 0.131 0.000 2.934 81 T HA 0.609 4.958 4.350 -0.001 0.000 0.283 81 T C -1.102 173.456 174.700 -0.238 0.000 1.005 81 T CA -0.627 61.506 62.100 0.054 0.000 1.041 81 T CB 1.169 70.074 68.868 0.062 0.000 1.042 81 T HN 0.345 nan 8.240 nan 0.000 0.505 82 Y N -0.023 120.246 120.300 -0.052 0.000 2.581 82 Y HA 0.538 5.087 4.550 -0.001 0.000 0.345 82 Y C -2.300 173.462 175.900 -0.230 0.000 1.036 82 Y CA -2.502 55.489 58.100 -0.182 0.000 1.042 82 Y CB 1.892 40.275 38.460 -0.129 0.000 1.289 82 Y HN 0.558 nan 8.280 nan 0.000 0.471 83 P HA 0.343 nan 4.420 nan 0.000 0.275 83 P C -1.065 176.196 177.300 -0.065 0.000 1.227 83 P CA -0.251 62.735 63.100 -0.190 0.000 0.781 83 P CB 1.407 32.900 31.700 -0.345 0.000 0.906 84 R N 1.012 121.503 120.500 -0.015 0.000 3.006 84 R HA 0.574 4.914 4.340 -0.001 0.000 0.235 84 R C -0.325 175.982 176.300 0.012 0.000 1.362 84 R CA -1.199 54.900 56.100 -0.002 0.000 1.067 84 R CB -0.133 30.172 30.300 0.008 0.000 1.396 84 R HN 0.210 nan 8.270 nan 0.000 0.504 85 L N 1.146 122.377 121.223 0.014 0.000 2.490 85 L HA 0.122 4.461 4.340 -0.001 0.000 0.274 85 L C 0.016 176.907 176.870 0.035 0.000 1.201 85 L CA 0.643 55.500 54.840 0.029 0.000 0.869 85 L CB 0.572 42.646 42.059 0.025 0.000 1.123 85 L HN 0.590 nan 8.230 nan 0.000 0.484 86 S N 1.235 116.967 115.700 0.053 0.000 2.584 86 S HA 0.125 4.594 4.470 -0.001 0.000 0.270 86 S C 0.170 174.790 174.600 0.033 0.000 1.346 86 S CA -0.839 57.389 58.200 0.047 0.000 1.018 86 S CB 0.339 63.586 63.200 0.078 0.000 0.899 86 S HN 0.693 nan 8.310 nan 0.000 0.542 87 c N 3.121 121.727 118.600 0.008 0.000 2.700 87 c HA 0.294 4.863 4.570 -0.001 0.000 0.397 87 c C -1.751 172.347 174.090 0.014 0.000 1.301 87 c CA -1.079 55.250 56.329 -0.000 0.000 2.219 87 c CB -0.942 41.553 42.510 -0.025 0.000 2.699 87 c HN 0.610 nan 8.230 nan 0.000 0.669 88 P HA 0.440 nan 4.420 nan 0.000 0.269 88 P C -0.045 177.271 177.300 0.028 0.000 1.209 88 P CA 0.930 64.048 63.100 0.029 0.000 0.776 88 P CB 0.263 31.975 31.700 0.019 0.000 0.876 89 G N -0.103 108.735 108.800 0.063 0.000 2.358 89 G HA2 0.356 4.316 3.960 -0.001 0.000 0.303 89 G HA3 0.356 4.316 3.960 -0.001 0.000 0.303 89 G C -0.358 174.645 174.900 0.172 0.000 1.537 89 G CA -0.105 45.042 45.100 0.078 0.000 0.928 89 G HN 0.467 nan 8.290 nan 0.000 0.656 90 S N -1.579 114.242 115.700 0.202 0.000 2.893 90 S HA 0.612 5.082 4.470 -0.001 0.000 0.258 90 S C 0.325 175.194 174.600 0.448 0.000 1.034 90 S CA 0.707 59.107 58.200 0.333 0.000 1.167 90 S CB 1.009 64.336 63.200 0.211 0.000 1.137 90 S HN 1.525 nan 8.310 nan 0.000 0.650 91 T N 0.894 115.650 114.554 0.337 0.000 2.889 91 T HA 0.653 5.002 4.350 -0.001 0.000 0.315 91 T C -1.875 172.952 174.700 0.212 0.000 1.291 91 T CA -0.428 61.885 62.100 0.355 0.000 1.028 91 T CB 0.799 69.825 68.868 0.263 0.000 1.235 91 T HN 0.069 nan 8.240 nan 0.000 0.491 92 F N 2.872 122.723 119.950 -0.166 0.000 2.371 92 F HA 0.638 5.165 4.527 -0.001 0.000 0.329 92 F C 0.918 176.741 175.800 0.039 0.000 1.107 92 F CA -0.431 57.468 58.000 -0.168 0.000 1.137 92 F CB 1.262 40.115 39.000 -0.244 0.000 1.214 92 F HN 0.390 nan 8.300 nan 0.000 0.536 93 Q N 0.669 120.567 119.800 0.164 0.000 2.528 93 Q HA 0.260 4.600 4.340 -0.001 0.000 0.289 93 Q C -0.967 175.068 176.000 0.058 0.000 1.091 93 Q CA -1.205 54.704 55.803 0.177 0.000 0.797 93 Q CB 2.357 31.127 28.738 0.052 0.000 1.466 93 Q HN 0.527 nan 8.270 nan 0.000 0.436 94 K N 0.277 120.614 120.400 -0.105 0.000 2.379 94 K HA 0.348 4.667 4.320 -0.001 0.000 0.284 94 K C 0.030 176.414 176.600 -0.360 0.000 1.044 94 K CA 0.464 56.351 56.287 -0.666 0.000 0.974 94 K CB 0.498 32.832 32.500 -0.276 0.000 0.962 94 K HN 0.676 nan 8.250 nan 0.000 0.474 95 A N 4.771 127.350 122.820 -0.400 0.000 1.969 95 A HA 0.234 4.554 4.320 -0.001 0.000 0.205 95 A C -0.248 177.262 177.584 -0.123 0.000 1.364 95 A CA 0.162 52.085 52.037 -0.190 0.000 0.756 95 A CB 0.232 19.145 19.000 -0.144 0.000 0.988 95 A HN 0.604 nan 8.150 nan 0.000 0.490 96 L N -1.154 119.993 121.223 -0.127 0.000 2.591 96 L HA 0.689 5.029 4.340 -0.001 0.000 0.257 96 L C -2.027 174.818 176.870 -0.042 0.000 0.935 96 L CA -0.539 54.267 54.840 -0.057 0.000 0.873 96 L CB 1.990 44.032 42.059 -0.028 0.000 1.397 96 L HN 0.240 nan 8.230 nan 0.000 0.414 97 L N 5.067 126.283 121.223 -0.013 0.000 2.322 97 L HA 0.709 5.049 4.340 -0.001 0.000 0.281 97 L C -1.307 175.579 176.870 0.027 0.000 1.014 97 L CA -0.266 54.581 54.840 0.012 0.000 0.815 97 L CB 1.587 43.657 42.059 0.017 0.000 1.247 97 L HN 0.512 nan 8.230 nan 0.000 0.421 98 I N 4.323 124.916 120.570 0.039 0.000 2.412 98 I HA 0.252 4.422 4.170 -0.001 0.000 0.279 98 I C 0.111 176.295 176.117 0.112 0.000 1.063 98 I CA 0.024 61.367 61.300 0.072 0.000 1.193 98 I CB 0.569 38.605 38.000 0.060 0.000 1.370 98 I HN 0.659 nan 8.210 nan 0.000 0.479 99 S N 8.104 123.855 115.700 0.085 0.000 2.457 99 S HA 0.428 4.897 4.470 -0.001 0.000 0.216 99 S C -1.530 173.069 174.600 -0.001 0.000 1.392 99 S CA -1.257 56.989 58.200 0.077 0.000 1.102 99 S CB 0.609 63.832 63.200 0.038 0.000 1.114 99 S HN 0.268 nan 8.310 nan 0.000 0.484 100 P HA -0.036 nan 4.420 nan 0.000 0.223 100 P C 0.804 177.949 177.300 -0.259 0.000 1.151 100 P CA 0.833 63.892 63.100 -0.069 0.000 0.787 100 P CB 0.011 31.589 31.700 -0.204 0.000 0.788 101 H N -1.126 117.886 119.070 -0.096 0.000 2.551 101 H HA 0.190 4.746 4.556 -0.001 0.000 0.266 101 H C 1.688 176.835 175.328 -0.301 0.000 0.977 101 H CA 0.351 56.252 56.048 -0.245 0.000 1.163 101 H CB 0.091 29.629 29.762 -0.373 0.000 1.381 101 H HN 0.019 nan 8.280 nan 0.000 0.581 102 R N 0.542 120.829 120.500 -0.355 0.000 2.303 102 R HA -0.098 4.242 4.340 -0.001 0.000 0.225 102 R C 0.380 176.271 176.300 -0.682 0.000 1.114 102 R CA 0.689 56.434 56.100 -0.592 0.000 1.007 102 R CB -0.323 29.449 30.300 -0.881 0.000 0.861 102 R HN 0.290 nan 8.270 nan 0.000 0.471 103 F N -2.088 117.820 119.950 -0.070 0.000 2.683 103 F HA 0.335 4.861 4.527 -0.001 0.000 0.306 103 F C 1.616 177.357 175.800 -0.097 0.000 1.102 103 F CA -0.426 57.529 58.000 -0.076 0.000 1.244 103 F CB 0.386 39.337 39.000 -0.082 0.000 1.029 103 F HN -0.134 nan 8.300 nan 0.000 0.545 104 G N -0.115 108.673 108.800 -0.020 0.000 3.523 104 G HA2 0.154 4.114 3.960 -0.001 0.000 0.270 104 G HA3 0.154 4.114 3.960 -0.001 0.000 0.270 104 G C 0.094 174.951 174.900 -0.073 0.000 1.134 104 G CA -0.240 44.812 45.100 -0.080 0.000 0.825 104 G HN 0.168 nan 8.290 nan 0.000 0.534 105 E N -0.309 119.880 120.200 -0.018 0.000 2.418 105 E HA 0.230 4.579 4.350 -0.001 0.000 0.261 105 E C 1.385 177.992 176.600 0.012 0.000 1.070 105 E CA 0.061 56.463 56.400 0.004 0.000 0.931 105 E CB 0.664 30.376 29.700 0.019 0.000 0.954 105 E HN -0.036 nan 8.360 nan 0.000 0.439 106 T N 2.198 116.768 114.554 0.026 0.000 2.699 106 T HA -0.168 4.182 4.350 -0.001 0.000 0.268 106 T C 1.235 175.947 174.700 0.019 0.000 1.036 106 T CA 1.175 63.291 62.100 0.026 0.000 1.147 106 T CB -0.009 68.881 68.868 0.036 0.000 0.862 106 T HN 0.293 nan 8.240 nan 0.000 0.446 107 K N 0.966 121.379 120.400 0.021 0.000 2.439 107 K HA 0.130 4.450 4.320 -0.001 0.000 0.197 107 K C 1.308 177.921 176.600 0.020 0.000 1.041 107 K CA 0.090 56.389 56.287 0.019 0.000 0.970 107 K CB -0.315 32.198 32.500 0.021 0.000 0.773 107 K HN 0.397 nan 8.250 nan 0.000 0.479 108 G N 0.862 109.677 108.800 0.024 0.000 2.537 108 G HA2 0.127 4.087 3.960 -0.001 0.000 0.297 108 G HA3 0.127 4.087 3.960 -0.001 0.000 0.297 108 G C 0.100 175.009 174.900 0.015 0.000 1.310 108 G CA -0.483 44.636 45.100 0.031 0.000 1.027 108 G HN 0.091 nan 8.290 nan 0.000 0.505 109 N N -0.391 118.314 118.700 0.010 0.000 2.433 109 N HA 0.229 4.968 4.740 -0.001 0.000 0.270 109 N C -0.421 175.077 175.510 -0.020 0.000 1.354 109 N CA -0.147 52.898 53.050 -0.008 0.000 0.889 109 N CB 1.172 39.649 38.487 -0.016 0.000 1.285 109 N HN 0.253 nan 8.380 nan 0.000 0.503 110 S N -0.096 115.598 115.700 -0.009 0.000 2.726 110 S HA 0.774 5.243 4.470 -0.001 0.000 0.308 110 S C 0.038 174.625 174.600 -0.021 0.000 1.115 110 S CA -0.684 57.500 58.200 -0.026 0.000 0.965 110 S CB 2.282 65.468 63.200 -0.023 0.000 1.145 110 S HN 0.209 nan 8.310 nan 0.000 0.532 111 A N 2.325 125.124 122.820 -0.035 0.000 3.355 111 A HA 0.493 4.812 4.320 -0.001 0.000 0.290 111 A C -2.877 174.676 177.584 -0.051 0.000 0.973 111 A CA -1.381 50.639 52.037 -0.028 0.000 0.933 111 A CB -0.047 18.944 19.000 -0.014 0.000 1.138 111 A HN 0.460 nan 8.150 nan 0.000 0.490 112 P HA 0.164 nan 4.420 nan 0.000 0.268 112 P C -0.131 177.092 177.300 -0.127 0.000 1.204 112 P CA 0.307 63.298 63.100 -0.182 0.000 0.768 112 P CB 0.885 32.334 31.700 -0.418 0.000 0.842 113 L N 3.782 124.948 121.223 -0.094 0.000 2.426 113 L HA 0.221 4.561 4.340 -0.001 0.000 0.271 113 L C 1.111 178.039 176.870 0.096 0.000 1.169 113 L CA -0.514 54.323 54.840 -0.005 0.000 0.836 113 L CB 0.061 42.080 42.059 -0.067 0.000 1.112 113 L HN 0.274 nan 8.230 nan 0.000 0.465 114 I N 4.584 125.269 120.570 0.192 0.000 2.452 114 I HA 0.188 4.358 4.170 -0.001 0.000 0.287 114 I C -0.047 176.220 176.117 0.251 0.000 1.079 114 I CA 0.109 61.578 61.300 0.282 0.000 1.387 114 I CB 0.547 38.728 38.000 0.303 0.000 1.404 114 I HN 0.458 nan 8.210 nan 0.000 0.522 115 I N 4.599 125.316 120.570 0.244 0.000 3.195 115 I HA 0.703 4.873 4.170 -0.001 0.000 0.313 115 I C -0.747 175.466 176.117 0.159 0.000 1.237 115 I CA -0.775 60.624 61.300 0.164 0.000 0.963 115 I CB 2.086 40.119 38.000 0.056 0.000 1.278 115 I HN 0.413 nan 8.210 nan 0.000 0.460 116 R N 0.282 120.854 120.500 0.120 0.000 2.781 116 R HA 0.461 4.801 4.340 -0.001 0.000 0.268 116 R C -1.178 175.180 176.300 0.097 0.000 1.047 116 R CA -0.974 55.175 56.100 0.082 0.000 0.925 116 R CB 1.595 31.958 30.300 0.105 0.000 1.246 116 R HN 0.810 nan 8.270 nan 0.000 0.456 117 E N 0.112 120.373 120.200 0.101 0.000 2.230 117 E HA -0.149 4.200 4.350 -0.001 0.000 0.206 117 E C -2.503 174.256 176.600 0.265 0.000 1.309 117 E CA 0.481 57.017 56.400 0.225 0.000 0.697 117 E CB -1.196 28.655 29.700 0.252 0.000 1.146 117 E HN 0.257 nan 8.360 nan 0.000 0.363 118 P HA 0.480 nan 4.420 nan 0.000 0.276 118 P C -0.293 177.077 177.300 0.117 0.000 1.252 118 P CA -0.347 62.854 63.100 0.168 0.000 0.802 118 P CB 0.628 32.484 31.700 0.260 0.000 1.035 119 F N -1.455 118.347 119.950 -0.247 0.000 2.770 119 F HA 0.671 5.198 4.527 -0.001 0.000 0.313 119 F C -1.947 173.639 175.800 -0.356 0.000 1.154 119 F CA -1.237 56.205 58.000 -0.930 0.000 0.923 119 F CB 0.562 39.130 39.000 -0.721 0.000 1.301 119 F HN 0.063 nan 8.300 nan 0.000 0.449 120 I N 1.826 122.239 120.570 -0.262 0.000 2.646 120 I HA 0.858 5.028 4.170 -0.001 0.000 0.299 120 I C -0.716 175.470 176.117 0.115 0.000 1.036 120 I CA -1.120 60.061 61.300 -0.198 0.000 1.074 120 I CB 2.096 39.620 38.000 -0.793 0.000 1.258 120 I HN 1.014 nan 8.210 nan 0.000 0.430 121 A N 4.149 127.143 122.820 0.288 0.000 2.520 121 A HA 0.783 5.102 4.320 -0.001 0.000 0.298 121 A C -1.454 176.455 177.584 0.542 0.000 1.051 121 A CA -0.435 51.898 52.037 0.493 0.000 0.690 121 A CB 1.398 20.809 19.000 0.684 0.000 1.281 121 A HN 0.732 nan 8.150 nan 0.000 0.402 122 c N 1.137 120.002 118.600 0.442 0.000 2.507 122 c HA 0.894 5.464 4.570 -0.001 0.000 0.319 122 c C 1.162 175.314 174.090 0.103 0.000 1.208 122 c CA -0.094 56.438 56.329 0.339 0.000 1.619 122 c CB 1.203 43.871 42.510 0.264 0.000 2.230 122 c HN 1.202 nan 8.230 nan 0.000 0.492 123 G N 1.655 110.390 108.800 -0.108 0.000 2.671 123 G HA2 0.540 4.500 3.960 -0.001 0.000 0.275 123 G HA3 0.540 4.500 3.960 -0.001 0.000 0.275 123 G C -1.897 172.843 174.900 -0.267 0.000 1.368 123 G CA -0.608 44.156 45.100 -0.560 0.000 1.044 123 G HN 0.456 nan 8.290 nan 0.000 0.543 124 P HA 0.046 nan 4.420 nan 0.000 0.223 124 P C 1.108 178.364 177.300 -0.074 0.000 1.151 124 P CA 1.366 64.392 63.100 -0.122 0.000 0.787 124 P CB 0.182 31.826 31.700 -0.094 0.000 0.788 125 K N -2.483 117.866 120.400 -0.085 0.000 2.474 125 K HA 0.275 4.595 4.320 -0.001 0.000 0.204 125 K C 0.683 177.294 176.600 0.019 0.000 1.220 125 K CA -0.080 56.195 56.287 -0.020 0.000 0.966 125 K CB 0.779 33.274 32.500 -0.009 0.000 1.049 125 K HN -0.085 nan 8.250 nan 0.000 0.554 126 E N 0.623 120.850 120.200 0.045 0.000 2.272 126 E HA 0.347 4.697 4.350 -0.001 0.000 0.269 126 E C -1.497 175.211 176.600 0.180 0.000 0.877 126 E CA -0.970 55.498 56.400 0.113 0.000 0.755 126 E CB 2.287 32.090 29.700 0.173 0.000 1.192 126 E HN 0.180 nan 8.360 nan 0.000 0.422 127 c N 3.419 122.095 118.600 0.126 0.000 2.303 127 c HA 0.456 5.026 4.570 -0.001 0.000 0.326 127 c C -0.127 173.965 174.090 0.003 0.000 1.285 127 c CA -0.715 55.691 56.329 0.129 0.000 1.675 127 c CB 0.254 42.818 42.510 0.090 0.000 2.289 127 c HN 0.548 nan 8.230 nan 0.000 0.512 128 K N 1.665 122.021 120.400 -0.073 0.000 2.164 128 K HA 0.334 4.653 4.320 -0.001 0.000 0.258 128 K C -0.408 175.900 176.600 -0.487 0.000 0.951 128 K CA -0.362 55.660 56.287 -0.441 0.000 0.844 128 K CB 1.230 33.160 32.500 -0.949 0.000 1.099 128 K HN 0.805 nan 8.250 nan 0.000 0.435 129 H N 3.721 122.413 119.070 -0.631 0.000 2.597 129 H HA 0.232 4.788 4.556 -0.001 0.000 0.303 129 H C -1.074 173.824 175.328 -0.716 0.000 1.057 129 H CA -0.725 55.010 56.048 -0.522 0.000 1.261 129 H CB 0.335 29.917 29.762 -0.300 0.000 1.397 129 H HN 0.345 nan 8.280 nan 0.000 0.461 130 F N 2.928 122.498 119.950 -0.633 0.000 2.440 130 F HA 0.643 5.169 4.527 -0.001 0.000 0.328 130 F C 0.330 175.704 175.800 -0.711 0.000 1.070 130 F CA -0.276 57.234 58.000 -0.817 0.000 1.011 130 F CB 1.815 39.989 39.000 -1.378 0.000 1.226 130 F HN 0.610 nan 8.300 nan 0.000 0.491 131 A N 1.183 123.843 122.820 -0.265 0.000 2.601 131 A HA 0.720 5.040 4.320 -0.001 0.000 0.291 131 A C -1.939 175.618 177.584 -0.045 0.000 1.075 131 A CA -0.809 51.145 52.037 -0.140 0.000 0.671 131 A CB 1.151 20.032 19.000 -0.199 0.000 1.277 131 A HN 0.682 nan 8.150 nan 0.000 0.417 132 L N 1.866 123.103 121.223 0.023 0.000 2.272 132 L HA 0.402 4.741 4.340 -0.001 0.000 0.284 132 L C 0.659 177.520 176.870 -0.015 0.000 1.045 132 L CA -0.327 54.529 54.840 0.026 0.000 0.842 132 L CB 1.172 43.281 42.059 0.083 0.000 1.224 132 L HN 0.819 nan 8.230 nan 0.000 0.430 133 T N 0.729 115.255 114.554 -0.048 0.000 2.868 133 T HA 0.107 4.457 4.350 -0.001 0.000 0.292 133 T C 0.941 175.655 174.700 0.022 0.000 1.028 133 T CA -0.174 61.920 62.100 -0.011 0.000 1.059 133 T CB 0.416 69.214 68.868 -0.115 0.000 0.991 133 T HN 0.489 nan 8.240 nan 0.000 0.531 134 H N 3.171 122.354 119.070 0.190 0.000 2.538 134 H HA 0.065 4.620 4.556 -0.001 0.000 0.286 134 H C -0.222 175.299 175.328 0.321 0.000 1.035 134 H CA -0.018 56.178 56.048 0.247 0.000 1.169 134 H CB -0.264 29.633 29.762 0.225 0.000 1.417 134 H HN 0.798 nan 8.280 nan 0.000 0.567 135 Y N 0.215 120.651 120.300 0.227 0.000 3.168 135 Y HA -0.253 4.297 4.550 -0.001 0.000 0.207 135 Y C -0.181 175.817 175.900 0.163 0.000 1.280 135 Y CA 0.316 58.540 58.100 0.208 0.000 1.235 135 Y CB -1.398 37.147 38.460 0.142 0.000 1.370 135 Y HN 0.443 nan 8.280 nan 0.000 0.537 136 A N -0.271 122.756 122.820 0.344 0.000 2.594 136 A HA 1.020 5.339 4.320 -0.001 0.000 0.291 136 A C -0.998 176.747 177.584 0.269 0.000 1.105 136 A CA -0.232 52.005 52.037 0.333 0.000 0.694 136 A CB 1.264 20.499 19.000 0.392 0.000 1.291 136 A HN 1.265 nan 8.150 nan 0.000 0.410 137 A N -0.006 122.966 122.820 0.254 0.000 2.479 137 A HA 0.820 5.140 4.320 -0.001 0.000 0.296 137 A C -0.931 176.760 177.584 0.178 0.000 1.121 137 A CA -0.500 51.638 52.037 0.169 0.000 0.743 137 A CB 1.648 20.714 19.000 0.110 0.000 1.323 137 A HN 0.887 nan 8.150 nan 0.000 0.415 138 Q N 1.149 120.987 119.800 0.062 0.000 2.330 138 Q HA 0.503 4.843 4.340 -0.001 0.000 0.269 138 Q C -2.719 173.246 176.000 -0.058 0.000 1.022 138 Q CA -2.097 53.685 55.803 -0.035 0.000 0.796 138 Q CB 2.369 30.841 28.738 -0.443 0.000 1.271 138 Q HN 0.535 nan 8.270 nan 0.000 0.450 139 P HA 0.459 nan 4.420 nan 0.000 0.274 139 P C -0.479 176.846 177.300 0.041 0.000 1.237 139 P CA 0.122 63.264 63.100 0.069 0.000 0.793 139 P CB 1.351 33.073 31.700 0.035 0.000 0.977 140 G N -0.828 107.934 108.800 -0.062 0.000 2.340 140 G HA2 0.469 4.429 3.960 -0.001 0.000 0.299 140 G HA3 0.469 4.429 3.960 -0.001 0.000 0.299 140 G C -0.539 174.008 174.900 -0.590 0.000 1.291 140 G CA -0.134 44.843 45.100 -0.205 0.000 0.841 140 G HN 0.523 nan 8.290 nan 0.000 0.500 141 G N -1.390 107.066 108.800 -0.574 0.000 3.735 141 G HA2 0.408 4.368 3.960 -0.001 0.000 0.283 141 G HA3 0.408 4.368 3.960 -0.001 0.000 0.283 141 G C -0.313 174.149 174.900 -0.729 0.000 1.007 141 G CA 0.107 44.790 45.100 -0.695 0.000 0.821 141 G HN 0.336 nan 8.290 nan 0.000 0.505 142 Y N 0.279 120.476 120.300 -0.171 0.000 2.774 142 Y HA 0.338 4.888 4.550 -0.001 0.000 0.305 142 Y C 1.204 177.199 175.900 0.159 0.000 1.067 142 Y CA -1.548 56.558 58.100 0.011 0.000 1.304 142 Y CB -0.026 38.479 38.460 0.074 0.000 1.209 142 Y HN 0.158 nan 8.280 nan 0.000 0.543 143 Y N -0.660 119.736 120.300 0.162 0.000 2.242 143 Y HA -0.156 4.394 4.550 -0.001 0.000 0.291 143 Y C 1.278 177.237 175.900 0.098 0.000 1.137 143 Y CA 0.011 58.203 58.100 0.153 0.000 1.181 143 Y CB -0.739 37.819 38.460 0.164 0.000 0.989 143 Y HN 0.161 nan 8.280 nan 0.000 0.527 144 N N 0.590 119.431 118.700 0.235 0.000 2.374 144 N HA 0.173 4.913 4.740 -0.001 0.000 0.269 144 N C 0.985 176.556 175.510 0.103 0.000 1.310 144 N CA 1.464 54.595 53.050 0.135 0.000 0.877 144 N CB 0.037 38.585 38.487 0.103 0.000 1.096 144 N HN 0.553 nan 8.380 nan 0.000 0.484 145 G N 1.688 110.509 108.800 0.034 0.000 2.179 145 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.220 145 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.220 145 G C 0.855 175.637 174.900 -0.196 0.000 0.990 145 G CA 0.508 45.597 45.100 -0.018 0.000 0.646 145 G HN 0.720 nan 8.290 nan 0.000 0.517 146 T N -1.889 112.523 114.554 -0.237 0.000 3.088 146 T HA 0.208 4.558 4.350 -0.001 0.000 0.259 146 T C 1.926 176.398 174.700 -0.380 0.000 1.122 146 T CA 1.075 62.836 62.100 -0.564 0.000 1.095 146 T CB -0.048 68.738 68.868 -0.137 0.000 0.930 146 T HN 0.395 nan 8.240 nan 0.000 0.508 147 R N 1.027 121.367 120.500 -0.267 0.000 2.275 147 R HA 0.220 4.559 4.340 -0.001 0.000 0.199 147 R C 1.529 177.737 176.300 -0.152 0.000 0.989 147 R CA 0.210 56.087 56.100 -0.371 0.000 1.016 147 R CB -0.219 29.824 30.300 -0.427 0.000 0.918 147 R HN 0.504 nan 8.270 nan 0.000 0.473 148 G N 0.329 109.088 108.800 -0.069 0.000 2.636 148 G HA2 -0.070 3.889 3.960 -0.001 0.000 0.246 148 G HA3 -0.070 3.889 3.960 -0.001 0.000 0.246 148 G C -0.084 174.912 174.900 0.161 0.000 1.216 148 G CA -0.353 44.770 45.100 0.039 0.000 0.854 148 G HN 0.018 nan 8.290 nan 0.000 0.572 149 D N -0.468 119.979 120.400 0.079 0.000 2.394 149 D HA 0.096 4.736 4.640 -0.001 0.000 0.226 149 D C 0.977 177.274 176.300 -0.006 0.000 0.990 149 D CA 0.718 54.752 54.000 0.056 0.000 0.902 149 D CB 0.484 41.271 40.800 -0.021 0.000 1.038 149 D HN 0.336 nan 8.370 nan 0.000 0.499 150 R N 0.367 120.790 120.500 -0.128 0.000 2.673 150 R HA 0.496 4.836 4.340 -0.001 0.000 0.281 150 R C -0.865 175.396 176.300 -0.064 0.000 0.991 150 R CA -0.732 55.175 56.100 -0.321 0.000 0.896 150 R CB 1.938 31.559 30.300 -1.132 0.000 1.201 150 R HN 0.031 nan 8.270 nan 0.000 0.457 151 N N -0.624 118.158 118.700 0.136 0.000 3.308 151 N HA 0.148 4.887 4.740 -0.001 0.000 0.276 151 N C -0.693 174.979 175.510 0.269 0.000 1.533 151 N CA -1.040 52.117 53.050 0.179 0.000 0.878 151 N CB 0.769 39.364 38.487 0.180 0.000 1.566 151 N HN 0.305 nan 8.380 nan 0.000 0.546 152 K N -0.509 120.005 120.400 0.190 0.000 2.487 152 K HA 0.332 4.652 4.320 -0.001 0.000 0.192 152 K C 0.636 177.334 176.600 0.163 0.000 1.027 152 K CA 0.519 56.903 56.287 0.161 0.000 1.054 152 K CB -0.241 32.319 32.500 0.100 0.000 0.824 152 K HN 0.406 nan 8.250 nan 0.000 0.510 153 L N -0.438 120.905 121.223 0.199 0.000 2.470 153 L HA 0.147 4.487 4.340 -0.001 0.000 0.219 153 L C 0.818 177.983 176.870 0.491 0.000 1.071 153 L CA -0.327 54.661 54.840 0.246 0.000 0.850 153 L CB 0.153 42.297 42.059 0.143 0.000 1.040 153 L HN -0.027 nan 8.230 nan 0.000 0.475 154 R N 0.347 121.052 120.500 0.341 0.000 2.523 154 R HA -0.008 4.332 4.340 -0.001 0.000 0.281 154 R C -1.014 175.462 176.300 0.292 0.000 0.969 154 R CA 0.733 56.989 56.100 0.260 0.000 1.093 154 R CB 0.030 30.427 30.300 0.160 0.000 0.917 154 R HN 0.084 nan 8.270 nan 0.000 0.408 155 H N 1.764 120.905 119.070 0.118 0.000 2.930 155 H HA 0.297 4.853 4.556 -0.001 0.000 0.371 155 H C -1.296 174.024 175.328 -0.013 0.000 1.169 155 H CA -0.801 55.304 56.048 0.094 0.000 1.157 155 H CB 1.337 31.214 29.762 0.192 0.000 1.789 155 H HN 0.360 nan 8.280 nan 0.000 0.547 156 L N 3.957 125.233 121.223 0.089 0.000 2.361 156 L HA 0.380 4.719 4.340 -0.001 0.000 0.278 156 L C -0.769 176.140 176.870 0.064 0.000 1.113 156 L CA -0.117 54.771 54.840 0.080 0.000 0.849 156 L CB -0.621 41.504 42.059 0.110 0.000 1.155 156 L HN 0.595 nan 8.230 nan 0.000 0.452 157 I N 2.175 122.715 120.570 -0.049 0.000 3.108 157 I HA 0.972 5.142 4.170 -0.001 0.000 0.312 157 I C -0.474 175.567 176.117 -0.126 0.000 1.095 157 I CA -0.400 60.775 61.300 -0.209 0.000 1.000 157 I CB 2.235 39.846 38.000 -0.648 0.000 1.229 157 I HN 0.617 nan 8.210 nan 0.000 0.454 158 S N 1.915 117.470 115.700 -0.243 0.000 2.565 158 S HA 0.916 5.386 4.470 -0.001 0.000 0.269 158 S C -0.836 173.540 174.600 -0.374 0.000 1.153 158 S CA -0.189 57.754 58.200 -0.429 0.000 0.835 158 S CB 1.297 64.100 63.200 -0.661 0.000 1.122 158 S HN 1.855 nan 8.310 nan 0.000 0.462 159 V N -1.170 118.508 119.914 -0.393 0.000 3.160 159 V HA 0.701 4.821 4.120 -0.001 0.000 0.310 159 V C -0.313 175.625 176.094 -0.261 0.000 1.181 159 V CA -1.361 60.781 62.300 -0.264 0.000 1.047 159 V CB 1.486 33.202 31.823 -0.178 0.000 1.068 159 V HN 1.225 nan 8.190 nan 0.000 0.441 160 K N 1.393 121.688 120.400 -0.176 0.000 2.412 160 K HA 0.286 4.605 4.320 -0.001 0.000 0.281 160 K C -0.369 176.176 176.600 -0.092 0.000 1.027 160 K CA -0.491 55.718 56.287 -0.129 0.000 0.989 160 K CB 0.697 33.149 32.500 -0.080 0.000 0.935 160 K HN 0.749 nan 8.250 nan 0.000 0.475 161 L N 5.019 126.191 121.223 -0.085 0.000 2.513 161 L HA 0.128 4.467 4.340 -0.001 0.000 0.272 161 L C 0.981 177.825 176.870 -0.043 0.000 1.187 161 L CA 2.064 56.863 54.840 -0.068 0.000 0.895 161 L CB 0.343 42.352 42.059 -0.083 0.000 1.147 161 L HN 0.992 nan 8.230 nan 0.000 0.483 162 G N 2.860 111.640 108.800 -0.034 0.000 2.284 162 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.201 162 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.201 162 G C 0.152 175.045 174.900 -0.010 0.000 0.998 162 G CA -0.247 44.842 45.100 -0.017 0.000 0.651 162 G HN 0.534 nan 8.290 nan 0.000 0.489 163 K N 1.201 121.590 120.400 -0.018 0.000 2.143 163 K HA 0.565 4.885 4.320 -0.001 0.000 0.272 163 K C 0.464 177.060 176.600 -0.006 0.000 1.001 163 K CA -0.799 55.471 56.287 -0.028 0.000 0.915 163 K CB 1.598 34.065 32.500 -0.055 0.000 1.047 163 K HN 0.170 nan 8.250 nan 0.000 0.458 164 I N 4.594 125.155 120.570 -0.016 0.000 2.471 164 I HA 0.065 4.235 4.170 -0.001 0.000 0.286 164 I C -1.870 174.219 176.117 -0.046 0.000 1.079 164 I CA -2.605 58.697 61.300 0.003 0.000 1.398 164 I CB 0.168 38.167 38.000 -0.002 0.000 1.403 164 I HN 0.158 nan 8.210 nan 0.000 0.530 165 P HA 0.111 nan 4.420 nan 0.000 0.260 165 P C -0.040 177.190 177.300 -0.117 0.000 1.651 165 P CA -0.100 62.927 63.100 -0.122 0.000 1.139 165 P CB -0.286 31.305 31.700 -0.182 0.000 1.756 166 T N -1.588 112.908 114.554 -0.097 0.000 2.910 166 T HA 0.267 4.617 4.350 -0.001 0.000 0.279 166 T C 1.478 176.148 174.700 -0.050 0.000 0.989 166 T CA -0.706 61.347 62.100 -0.078 0.000 0.968 166 T CB 0.271 69.093 68.868 -0.077 0.000 1.135 166 T HN -0.074 nan 8.240 nan 0.000 0.562 167 V N 1.071 120.975 119.914 -0.018 0.000 2.287 167 V HA -0.170 3.949 4.120 -0.001 0.000 0.248 167 V C 2.751 178.856 176.094 0.018 0.000 1.053 167 V CA 2.183 64.498 62.300 0.026 0.000 1.027 167 V CB -1.000 30.835 31.823 0.020 0.000 0.646 167 V HN 0.912 nan 8.190 nan 0.000 0.447 168 E N -0.257 119.931 120.200 -0.021 0.000 2.158 168 E HA -0.127 4.222 4.350 -0.001 0.000 0.191 168 E C 2.029 178.604 176.600 -0.042 0.000 0.982 168 E CA 0.829 57.209 56.400 -0.033 0.000 0.823 168 E CB -0.168 29.505 29.700 -0.044 0.000 0.766 168 E HN 0.507 nan 8.360 nan 0.000 0.468 169 N N 0.487 119.152 118.700 -0.057 0.000 2.331 169 N HA -0.017 4.722 4.740 -0.001 0.000 0.180 169 N C 0.288 175.743 175.510 -0.091 0.000 1.019 169 N CA 0.418 53.423 53.050 -0.075 0.000 0.881 169 N CB 0.166 38.601 38.487 -0.086 0.000 0.972 169 N HN -0.075 nan 8.380 nan 0.000 0.435 170 S N 0.175 115.822 115.700 -0.088 0.000 2.632 170 S HA 0.375 4.844 4.470 -0.001 0.000 0.267 170 S C 0.201 174.741 174.600 -0.099 0.000 1.276 170 S CA -0.555 57.556 58.200 -0.148 0.000 0.998 170 S CB 1.674 64.733 63.200 -0.236 0.000 0.953 170 S HN 0.156 nan 8.310 nan 0.000 0.547 171 I N 0.980 121.427 120.570 -0.206 0.000 2.509 171 I HA 0.474 4.643 4.170 -0.001 0.000 0.293 171 I C -1.588 174.349 176.117 -0.301 0.000 1.020 171 I CA -1.035 60.147 61.300 -0.196 0.000 1.088 171 I CB 0.918 38.716 38.000 -0.336 0.000 1.267 171 I HN 0.514 nan 8.210 nan 0.000 0.430 172 F N 6.619 126.351 119.950 -0.365 0.000 2.404 172 F HA 0.327 4.854 4.527 -0.001 0.000 0.358 172 F C 1.310 176.950 175.800 -0.266 0.000 1.120 172 F CA -0.411 57.437 58.000 -0.253 0.000 1.144 172 F CB 0.616 39.504 39.000 -0.186 0.000 1.133 172 F HN 0.558 nan 8.300 nan 0.000 0.495 173 H N 3.796 122.883 119.070 0.028 0.000 2.329 173 H HA 0.166 4.722 4.556 -0.001 0.000 0.306 173 H C 0.490 175.869 175.328 0.085 0.000 1.062 173 H CA 1.275 57.265 56.048 -0.097 0.000 1.364 173 H CB 0.456 30.035 29.762 -0.306 0.000 1.409 173 H HN 0.561 nan 8.280 nan 0.000 0.519 174 M N -1.518 118.251 119.600 0.281 0.000 2.790 174 M HA 0.588 5.068 4.480 -0.001 0.000 0.272 174 M C -1.550 174.689 176.300 -0.102 0.000 1.168 174 M CA -0.990 54.443 55.300 0.221 0.000 0.829 174 M CB 2.285 35.045 32.600 0.267 0.000 1.675 174 M HN -0.076 nan 8.290 nan 0.000 0.505 175 A N 1.595 124.163 122.820 -0.420 0.000 2.511 175 A HA 0.725 5.044 4.320 -0.001 0.000 0.242 175 A C 0.083 177.435 177.584 -0.387 0.000 1.069 175 A CA 0.487 52.037 52.037 -0.811 0.000 0.763 175 A CB -0.501 18.213 19.000 -0.477 0.000 1.001 175 A HN 1.958 nan 8.150 nan 0.000 0.498 176 A N 2.475 125.103 122.820 -0.320 0.000 2.580 176 A HA 0.518 4.837 4.320 -0.001 0.000 0.301 176 A C -0.304 177.217 177.584 -0.105 0.000 1.054 176 A CA -0.163 51.709 52.037 -0.275 0.000 0.751 176 A CB 0.146 19.052 19.000 -0.155 0.000 1.275 176 A HN 1.603 nan 8.150 nan 0.000 0.403 177 W N 1.424 122.721 121.300 -0.004 0.000 2.846 177 W HA 0.576 5.235 4.660 -0.001 0.000 0.391 177 W C -0.017 176.521 176.519 0.032 0.000 1.011 177 W CA 0.220 57.569 57.345 0.006 0.000 1.832 177 W CB 0.278 29.744 29.460 0.011 0.000 1.151 177 W HN 0.904 nan 8.180 nan 0.000 0.582 178 S N 0.467 116.283 115.700 0.193 0.000 2.543 178 S HA 0.718 5.188 4.470 -0.001 0.000 0.271 178 S C -0.587 174.036 174.600 0.039 0.000 1.148 178 S CA -0.017 58.295 58.200 0.187 0.000 0.914 178 S CB 1.416 64.781 63.200 0.274 0.000 1.096 178 S HN 0.314 nan 8.310 nan 0.000 0.471 179 G N 1.145 109.984 108.800 0.067 0.000 2.708 179 G HA2 0.807 4.766 3.960 -0.001 0.000 0.289 179 G HA3 0.807 4.766 3.960 -0.001 0.000 0.289 179 G C -1.198 173.661 174.900 -0.068 0.000 1.416 179 G CA -0.392 44.733 45.100 0.041 0.000 0.829 179 G HN 1.028 nan 8.290 nan 0.000 0.480 180 S N -2.102 113.549 115.700 -0.082 0.000 2.615 180 S HA 0.865 5.334 4.470 -0.001 0.000 0.268 180 S C -1.209 173.318 174.600 -0.123 0.000 1.146 180 S CA 0.420 58.447 58.200 -0.289 0.000 0.818 180 S CB 1.317 64.353 63.200 -0.272 0.000 1.111 180 S HN 2.317 nan 8.310 nan 0.000 0.465 181 A N 0.534 123.261 122.820 -0.155 0.000 2.610 181 A HA 0.886 5.205 4.320 -0.001 0.000 0.291 181 A C -0.945 176.658 177.584 0.032 0.000 1.086 181 A CA -0.164 51.759 52.037 -0.189 0.000 0.677 181 A CB 0.599 19.173 19.000 -0.709 0.000 1.278 181 A HN 2.227 nan 8.150 nan 0.000 0.414 182 c N -0.819 117.853 118.600 0.120 0.000 3.302 182 c HA 0.792 5.361 4.570 -0.001 0.000 0.347 182 c C -0.865 173.245 174.090 0.033 0.000 1.218 182 c CA -0.751 55.681 56.329 0.172 0.000 1.234 182 c CB 0.374 42.938 42.510 0.090 0.000 1.551 182 c HN 1.314 nan 8.230 nan 0.000 0.501 183 H N 0.816 119.703 119.070 -0.304 0.000 2.459 183 H HA 0.549 5.104 4.556 -0.001 0.000 0.332 183 H C 0.607 175.785 175.328 -0.249 0.000 1.094 183 H CA 0.280 55.965 56.048 -0.606 0.000 1.224 183 H CB 1.460 30.547 29.762 -1.125 0.000 1.449 183 H HN 0.834 nan 8.280 nan 0.000 0.484 184 D N 2.319 122.546 120.400 -0.288 0.000 2.349 184 D HA 0.145 4.784 4.640 -0.001 0.000 0.214 184 D C 1.510 177.903 176.300 0.154 0.000 1.063 184 D CA 0.597 54.595 54.000 -0.005 0.000 0.847 184 D CB 0.430 41.283 40.800 0.087 0.000 0.933 184 D HN 0.827 nan 8.370 nan 0.000 0.513 185 G N 0.497 109.383 108.800 0.142 0.000 2.284 185 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.216 185 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.216 185 G C 1.174 176.116 174.900 0.070 0.000 1.009 185 G CA 0.245 45.462 45.100 0.195 0.000 0.625 185 G HN 0.410 nan 8.290 nan 0.000 0.501 186 K N -0.231 120.103 120.400 -0.110 0.000 2.387 186 K HA 0.443 4.763 4.320 -0.001 0.000 0.197 186 K C 0.527 176.947 176.600 -0.301 0.000 1.127 186 K CA 0.847 57.033 56.287 -0.168 0.000 0.950 186 K CB 0.951 33.321 32.500 -0.217 0.000 1.017 186 K HN 0.299 nan 8.250 nan 0.000 0.519 187 E N -0.619 119.182 120.200 -0.666 0.000 2.401 187 E HA 0.184 4.533 4.350 -0.001 0.000 0.280 187 E C -2.014 174.020 176.600 -0.943 0.000 1.039 187 E CA -0.670 55.283 56.400 -0.744 0.000 0.814 187 E CB 0.576 29.822 29.700 -0.756 0.000 1.275 187 E HN 0.018 nan 8.360 nan 0.000 0.448 188 W N 1.691 122.658 121.300 -0.556 0.000 2.311 188 W HA 0.443 5.102 4.660 -0.001 0.000 0.310 188 W C -0.009 176.139 176.519 -0.618 0.000 1.274 188 W CA -0.185 56.863 57.345 -0.495 0.000 1.215 188 W CB 1.634 30.831 29.460 -0.438 0.000 1.227 188 W HN 0.187 nan 8.180 nan 0.000 0.523 189 T N 3.910 118.343 114.554 -0.201 0.000 2.795 189 T HA 0.355 4.705 4.350 -0.001 0.000 0.282 189 T C -1.142 173.353 174.700 -0.342 0.000 0.980 189 T CA -0.364 61.671 62.100 -0.109 0.000 1.012 189 T CB 0.333 69.238 68.868 0.061 0.000 0.936 189 T HN 0.056 nan 8.240 nan 0.000 0.457 190 Y N 2.146 122.483 120.300 0.061 0.000 2.364 190 Y HA 0.653 5.203 4.550 -0.001 0.000 0.340 190 Y C -0.042 175.840 175.900 -0.030 0.000 0.975 190 Y CA -1.216 56.853 58.100 -0.052 0.000 1.089 190 Y CB 1.068 39.467 38.460 -0.101 0.000 1.192 190 Y HN 0.466 nan 8.280 nan 0.000 0.454 191 I N 2.355 122.967 120.570 0.070 0.000 2.465 191 I HA 0.752 4.922 4.170 -0.001 0.000 0.291 191 I C 0.026 176.147 176.117 0.007 0.000 1.014 191 I CA -0.381 60.933 61.300 0.023 0.000 1.093 191 I CB 2.190 40.168 38.000 -0.037 0.000 1.267 191 I HN 0.785 nan 8.210 nan 0.000 0.431 192 G N 5.045 113.837 108.800 -0.014 0.000 2.740 192 G HA2 0.630 4.589 3.960 -0.001 0.000 0.296 192 G HA3 0.630 4.589 3.960 -0.001 0.000 0.296 192 G C -1.585 173.207 174.900 -0.181 0.000 1.439 192 G CA -0.445 44.607 45.100 -0.079 0.000 1.066 192 G HN 0.300 nan 8.290 nan 0.000 0.527 193 V N 2.956 122.682 119.914 -0.313 0.000 2.435 193 V HA 0.643 4.763 4.120 -0.001 0.000 0.290 193 V C -0.435 175.035 176.094 -1.040 0.000 1.030 193 V CA -0.537 61.444 62.300 -0.531 0.000 0.881 193 V CB 1.345 32.865 31.823 -0.504 0.000 0.983 193 V HN 0.985 nan 8.190 nan 0.000 0.445 194 D N 2.506 122.375 120.400 -0.886 0.000 2.958 194 D HA 0.799 5.439 4.640 -0.001 0.000 0.306 194 D C 0.107 176.188 176.300 -0.365 0.000 1.226 194 D CA 0.043 53.403 54.000 -1.066 0.000 1.032 194 D CB 1.502 41.950 40.800 -0.587 0.000 1.400 194 D HN 1.174 nan 8.370 nan 0.000 0.587 195 G N -0.802 108.014 108.800 0.026 0.000 2.498 195 G HA2 0.147 4.107 3.960 -0.001 0.000 0.651 195 G HA3 0.147 4.107 3.960 -0.001 0.000 0.651 195 G C -2.959 172.135 174.900 0.324 0.000 1.284 195 G CA -0.443 44.744 45.100 0.146 0.000 0.950 195 G HN 0.681 nan 8.290 nan 0.000 0.511 196 P HA 0.429 nan 4.420 nan 0.000 0.276 196 P C 0.637 178.040 177.300 0.172 0.000 1.252 196 P CA -0.224 62.980 63.100 0.173 0.000 0.802 196 P CB 1.080 32.840 31.700 0.100 0.000 1.035 197 E N 1.112 121.363 120.200 0.085 0.000 2.086 197 E HA -0.241 4.108 4.350 -0.001 0.000 0.205 197 E C 1.487 178.116 176.600 0.047 0.000 1.027 197 E CA 2.331 58.748 56.400 0.028 0.000 0.830 197 E CB -0.999 28.690 29.700 -0.018 0.000 0.751 197 E HN 0.716 nan 8.360 nan 0.000 0.456 198 N N -1.220 117.505 118.700 0.042 0.000 2.398 198 N HA -0.035 4.704 4.740 -0.001 0.000 0.188 198 N C 0.324 175.860 175.510 0.044 0.000 1.122 198 N CA 0.221 53.289 53.050 0.031 0.000 0.866 198 N CB 0.301 38.800 38.487 0.020 0.000 0.970 198 N HN -0.094 nan 8.380 nan 0.000 0.462 199 N N 0.285 119.029 118.700 0.073 0.000 2.570 199 N HA 0.191 4.930 4.740 -0.001 0.000 0.261 199 N C -1.077 174.500 175.510 0.111 0.000 1.540 199 N CA -0.209 52.890 53.050 0.082 0.000 0.959 199 N CB 0.646 39.174 38.487 0.069 0.000 1.449 199 N HN 0.357 nan 8.380 nan 0.000 0.519 200 A N 0.364 123.272 122.820 0.146 0.000 2.409 200 A HA 0.513 4.832 4.320 -0.001 0.000 0.246 200 A C -0.260 177.354 177.584 0.050 0.000 1.099 200 A CA 0.125 52.257 52.037 0.157 0.000 0.789 200 A CB 0.330 19.529 19.000 0.332 0.000 1.053 200 A HN 0.418 nan 8.150 nan 0.000 0.503 201 L N 0.224 121.416 121.223 -0.052 0.000 2.516 201 L HA 0.536 4.875 4.340 -0.001 0.000 0.267 201 L C -0.936 175.846 176.870 -0.147 0.000 0.957 201 L CA -0.242 54.536 54.840 -0.103 0.000 0.860 201 L CB 1.664 43.654 42.059 -0.116 0.000 1.265 201 L HN 0.738 nan 8.230 nan 0.000 0.403 202 L N 5.046 126.218 121.223 -0.085 0.000 2.326 202 L HA 0.516 4.855 4.340 -0.001 0.000 0.278 202 L C -0.759 176.079 176.870 -0.054 0.000 1.092 202 L CA -0.052 54.747 54.840 -0.067 0.000 0.810 202 L CB 0.386 42.454 42.059 0.015 0.000 1.153 202 L HN 0.637 nan 8.230 nan 0.000 0.439 203 K N 6.653 127.025 120.400 -0.046 0.000 2.378 203 K HA 0.563 4.883 4.320 -0.001 0.000 0.252 203 K C -1.342 175.296 176.600 0.064 0.000 0.931 203 K CA -0.597 55.695 56.287 0.009 0.000 0.794 203 K CB 2.425 34.929 32.500 0.007 0.000 1.181 203 K HN 0.517 nan 8.250 nan 0.000 0.425 204 I N 2.310 122.940 120.570 0.100 0.000 2.433 204 I HA 0.344 4.514 4.170 -0.001 0.000 0.292 204 I C -0.536 175.679 176.117 0.165 0.000 1.001 204 I CA -0.822 60.543 61.300 0.109 0.000 1.119 204 I CB 1.889 39.924 38.000 0.059 0.000 1.289 204 I HN 0.428 nan 8.210 nan 0.000 0.438 205 K N 5.509 126.012 120.400 0.172 0.000 2.345 205 K HA 0.387 4.707 4.320 -0.001 0.000 0.255 205 K C -1.886 174.872 176.600 0.262 0.000 0.934 205 K CA -0.608 55.753 56.287 0.122 0.000 0.801 205 K CB 1.760 34.250 32.500 -0.017 0.000 1.137 205 K HN 0.478 nan 8.250 nan 0.000 0.424 206 Y N 4.463 124.798 120.300 0.058 0.000 2.388 206 Y HA 0.344 4.893 4.550 -0.001 0.000 0.328 206 Y C 0.619 176.586 175.900 0.112 0.000 0.963 206 Y CA 0.721 58.863 58.100 0.068 0.000 1.240 206 Y CB 1.026 39.503 38.460 0.029 0.000 1.118 206 Y HN 1.009 nan 8.280 nan 0.000 0.484 207 G N 4.676 113.466 108.800 -0.017 0.000 2.620 207 G HA2 -0.349 3.611 3.960 -0.001 0.000 0.315 207 G HA3 -0.349 3.611 3.960 -0.001 0.000 0.315 207 G C 0.900 175.882 174.900 0.137 0.000 1.179 207 G CA 0.804 45.956 45.100 0.086 0.000 0.971 207 G HN 0.500 nan 8.290 nan 0.000 0.544 208 E N 1.477 121.702 120.200 0.040 0.000 2.415 208 E HA 0.456 4.806 4.350 -0.001 0.000 0.197 208 E C 1.422 177.951 176.600 -0.118 0.000 1.007 208 E CA 0.805 57.188 56.400 -0.028 0.000 0.890 208 E CB 0.313 30.016 29.700 0.004 0.000 0.891 208 E HN 0.922 nan 8.360 nan 0.000 0.496 209 A N 1.039 123.831 122.820 -0.046 0.000 2.301 209 A HA 0.391 4.711 4.320 -0.001 0.000 0.298 209 A C -0.859 176.663 177.584 -0.102 0.000 1.185 209 A CA -0.423 51.600 52.037 -0.023 0.000 0.830 209 A CB -0.116 18.938 19.000 0.089 0.000 1.112 209 A HN -0.019 nan 8.150 nan 0.000 0.508 210 Y N 1.784 122.151 120.300 0.112 0.000 2.465 210 Y HA 0.242 4.791 4.550 -0.001 0.000 0.331 210 Y C 1.742 177.691 175.900 0.082 0.000 1.102 210 Y CA 0.924 59.080 58.100 0.094 0.000 1.358 210 Y CB 0.742 39.240 38.460 0.064 0.000 1.213 210 Y HN 0.787 nan 8.280 nan 0.000 0.525 211 T N -2.761 111.906 114.554 0.189 0.000 2.964 211 T HA 0.250 4.600 4.350 -0.001 0.000 0.250 211 T C -0.105 174.642 174.700 0.079 0.000 0.982 211 T CA 0.093 62.262 62.100 0.114 0.000 0.959 211 T CB 0.566 69.480 68.868 0.077 0.000 1.141 211 T HN 0.482 nan 8.240 nan 0.000 0.494 212 D N 0.543 120.992 120.400 0.083 0.000 2.710 212 D HA 0.490 5.130 4.640 -0.001 0.000 0.276 212 D C -1.453 174.874 176.300 0.045 0.000 1.267 212 D CA -0.032 54.000 54.000 0.054 0.000 0.772 212 D CB 2.133 42.952 40.800 0.032 0.000 1.299 212 D HN 0.352 nan 8.370 nan 0.000 0.421 213 T N -1.718 112.849 114.554 0.022 0.000 2.883 213 T HA 0.670 5.020 4.350 -0.001 0.000 0.301 213 T C -1.485 173.223 174.700 0.014 0.000 1.158 213 T CA -0.650 61.432 62.100 -0.030 0.000 1.007 213 T CB 1.583 70.359 68.868 -0.154 0.000 1.186 213 T HN 0.308 nan 8.240 nan 0.000 0.499 214 Y N 0.969 121.171 120.300 -0.164 0.000 2.462 214 Y HA 0.521 5.070 4.550 -0.001 0.000 0.346 214 Y C -0.138 175.663 175.900 -0.165 0.000 0.976 214 Y CA -0.854 57.190 58.100 -0.095 0.000 1.044 214 Y CB 1.611 40.065 38.460 -0.010 0.000 1.230 214 Y HN 0.799 nan 8.280 nan 0.000 0.455 215 H N 2.037 120.927 119.070 -0.300 0.000 2.483 215 H HA 0.203 4.759 4.556 -0.001 0.000 0.338 215 H C -0.261 175.040 175.328 -0.044 0.000 1.152 215 H CA -0.444 55.520 56.048 -0.140 0.000 1.264 215 H CB 2.044 31.714 29.762 -0.153 0.000 1.510 215 H HN 0.588 nan 8.280 nan 0.000 0.530 216 S N 1.442 117.227 115.700 0.140 0.000 2.546 216 S HA -0.056 4.413 4.470 -0.001 0.000 0.290 216 S C 0.555 175.210 174.600 0.091 0.000 1.290 216 S CA -0.112 58.129 58.200 0.067 0.000 1.069 216 S CB -0.156 63.068 63.200 0.039 0.000 0.846 216 S HN 0.640 nan 8.310 nan 0.000 0.495 217 Y N 2.446 122.800 120.300 0.090 0.000 2.453 217 Y HA 0.685 5.234 4.550 -0.001 0.000 0.247 217 Y C 1.067 177.004 175.900 0.063 0.000 1.124 217 Y CA 0.020 58.163 58.100 0.072 0.000 1.243 217 Y CB -0.178 38.355 38.460 0.122 0.000 1.213 217 Y HN 0.588 nan 8.280 nan 0.000 0.523 218 A N 0.313 123.003 122.820 -0.216 0.000 2.551 218 A HA 0.270 4.590 4.320 -0.001 0.000 0.252 218 A C 0.422 177.962 177.584 -0.073 0.000 1.199 218 A CA 0.018 52.001 52.037 -0.091 0.000 0.972 218 A CB -0.562 18.361 19.000 -0.128 0.000 1.153 218 A HN 0.436 nan 8.150 nan 0.000 0.559 219 N N 0.068 118.723 118.700 -0.075 0.000 2.725 219 N HA -0.171 4.568 4.740 -0.001 0.000 0.249 219 N C -0.553 174.941 175.510 -0.027 0.000 1.103 219 N CA 1.033 54.066 53.050 -0.028 0.000 0.707 219 N CB -1.037 37.448 38.487 -0.004 0.000 1.043 219 N HN 0.425 nan 8.380 nan 0.000 0.553 220 N N 0.792 119.461 118.700 -0.052 0.000 2.685 220 N HA 0.306 5.046 4.740 -0.001 0.000 0.252 220 N C -0.904 174.587 175.510 -0.032 0.000 1.261 220 N CA -0.445 52.583 53.050 -0.037 0.000 0.768 220 N CB 0.217 38.680 38.487 -0.041 0.000 1.304 220 N HN 0.274 nan 8.380 nan 0.000 0.536 221 I N 1.048 121.625 120.570 0.011 0.000 7.356 221 I HA -0.331 3.839 4.170 -0.001 0.000 0.126 221 I C 0.003 176.187 176.117 0.111 0.000 1.829 221 I CA 0.011 61.350 61.300 0.065 0.000 2.068 221 I CB -0.758 37.218 38.000 -0.040 0.000 3.620 221 I HN 0.373 nan 8.210 nan 0.000 0.179 222 L N 5.007 126.311 121.223 0.135 0.000 2.543 222 L HA 0.336 4.676 4.340 -0.001 0.000 0.285 222 L C 0.586 177.581 176.870 0.208 0.000 1.236 222 L CA 1.126 56.021 54.840 0.092 0.000 0.871 222 L CB 0.401 42.504 42.059 0.073 0.000 1.121 222 L HN 0.480 nan 8.230 nan 0.000 0.501 223 R N 1.899 122.477 120.500 0.130 0.000 2.680 223 R HA 0.611 4.951 4.340 -0.001 0.000 0.269 223 R C -1.015 175.326 176.300 0.069 0.000 1.026 223 R CA -0.381 55.816 56.100 0.163 0.000 0.889 223 R CB 1.983 32.360 30.300 0.128 0.000 1.241 223 R HN 0.797 nan 8.270 nan 0.000 0.463 224 T N -0.681 113.908 114.554 0.057 0.000 2.693 224 T HA 0.193 4.543 4.350 -0.001 0.000 0.278 224 T C 0.432 175.114 174.700 -0.031 0.000 0.994 224 T CA -0.384 61.702 62.100 -0.022 0.000 1.033 224 T CB 1.657 70.488 68.868 -0.061 0.000 1.342 224 T HN 0.596 nan 8.240 nan 0.000 0.538 225 Q N 0.056 119.797 119.800 -0.098 0.000 2.124 225 Q HA -0.066 4.274 4.340 -0.001 0.000 0.202 225 Q C -0.064 175.873 176.000 -0.106 0.000 0.977 225 Q CA 1.370 57.104 55.803 -0.115 0.000 0.850 225 Q CB 0.051 28.688 28.738 -0.169 0.000 0.901 225 Q HN 0.590 nan 8.270 nan 0.000 0.429 226 E N -0.383 119.730 120.200 -0.144 0.000 2.791 226 E HA -0.176 4.173 4.350 -0.001 0.000 0.271 226 E C -0.501 175.843 176.600 -0.425 0.000 1.044 226 E CA 1.163 57.490 56.400 -0.120 0.000 0.814 226 E CB -2.190 27.619 29.700 0.181 0.000 1.400 226 E HN 0.468 nan 8.360 nan 0.000 0.423 227 S N -2.502 112.730 115.700 -0.780 0.000 2.727 227 S HA 0.770 5.239 4.470 -0.001 0.000 0.278 227 S C -0.264 173.800 174.600 -0.893 0.000 1.186 227 S CA -0.630 56.980 58.200 -0.984 0.000 0.836 227 S CB 1.687 64.754 63.200 -0.223 0.000 1.186 227 S HN 0.628 nan 8.310 nan 0.000 0.499 228 A N 0.605 123.194 122.820 -0.385 0.000 2.511 228 A HA 0.485 4.804 4.320 -0.001 0.000 0.242 228 A C 0.993 178.537 177.584 -0.067 0.000 1.069 228 A CA -0.115 51.877 52.037 -0.075 0.000 0.763 228 A CB -1.464 17.656 19.000 0.201 0.000 1.001 228 A HN 1.556 nan 8.150 nan 0.000 0.498 229 c N 1.873 120.444 118.600 -0.048 0.000 2.641 229 c HA 0.579 5.149 4.570 -0.001 0.000 0.318 229 c C 0.281 174.403 174.090 0.053 0.000 1.490 229 c CA -1.283 55.040 56.329 -0.009 0.000 2.260 229 c CB -0.053 42.443 42.510 -0.024 0.000 2.103 229 c HN 0.795 nan 8.230 nan 0.000 0.641 230 N N -0.472 118.266 118.700 0.064 0.000 2.430 230 N HA 0.408 5.148 4.740 -0.001 0.000 0.290 230 N C -1.680 173.979 175.510 0.249 0.000 1.063 230 N CA -0.130 52.989 53.050 0.114 0.000 0.883 230 N CB 1.790 40.165 38.487 -0.187 0.000 1.465 230 N HN 0.753 nan 8.380 nan 0.000 0.493 231 c N 2.597 121.380 118.600 0.304 0.000 2.382 231 c HA 0.652 5.222 4.570 -0.001 0.000 0.327 231 c C 0.484 174.663 174.090 0.148 0.000 1.250 231 c CA -0.801 55.632 56.329 0.175 0.000 1.707 231 c CB 0.146 42.664 42.510 0.012 0.000 2.272 231 c HN 0.670 nan 8.230 nan 0.000 0.506 232 I N 1.984 122.576 120.570 0.038 0.000 2.533 232 I HA 0.575 4.745 4.170 -0.001 0.000 0.290 232 I C 0.866 176.705 176.117 -0.463 0.000 1.056 232 I CA 0.406 61.548 61.300 -0.262 0.000 1.057 232 I CB 1.490 39.429 38.000 -0.101 0.000 1.240 232 I HN 0.944 nan 8.210 nan 0.000 0.423 233 G N 4.662 112.912 108.800 -0.917 0.000 2.296 233 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.282 233 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.282 233 G C 1.019 175.285 174.900 -1.057 0.000 1.014 233 G CA 0.596 45.236 45.100 -0.767 0.000 0.812 233 G HN 2.010 nan 8.290 nan 0.000 0.508 234 G N -1.752 106.396 108.800 -1.087 0.000 2.175 234 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.244 234 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.244 234 G C 0.039 174.417 174.900 -0.869 0.000 0.982 234 G CA 0.330 44.462 45.100 -1.615 0.000 0.641 234 G HN 0.966 nan 8.290 nan 0.000 0.527 235 N N 0.404 118.756 118.700 -0.579 0.000 2.425 235 N HA 0.515 5.255 4.740 -0.001 0.000 0.268 235 N C -0.301 174.965 175.510 -0.407 0.000 0.991 235 N CA 0.079 52.840 53.050 -0.483 0.000 0.931 235 N CB 1.348 39.596 38.487 -0.399 0.000 1.130 235 N HN 0.236 nan 8.380 nan 0.000 0.493 236 c N 2.768 121.107 118.600 -0.435 0.000 2.329 236 c HA 0.489 5.058 4.570 -0.001 0.000 0.329 236 c C -0.289 173.578 174.090 -0.372 0.000 1.275 236 c CA -0.798 55.378 56.329 -0.254 0.000 1.726 236 c CB -0.939 41.482 42.510 -0.149 0.000 2.291 236 c HN 0.563 nan 8.230 nan 0.000 0.514 237 Y N 2.463 122.737 120.300 -0.043 0.000 2.352 237 Y HA 0.688 5.238 4.550 -0.001 0.000 0.339 237 Y C -0.104 175.816 175.900 0.033 0.000 0.992 237 Y CA -0.728 57.366 58.100 -0.011 0.000 1.100 237 Y CB 1.282 39.717 38.460 -0.041 0.000 1.192 237 Y HN 0.562 nan 8.280 nan 0.000 0.458 238 L N 5.119 126.456 121.223 0.191 0.000 2.410 238 L HA 0.547 4.886 4.340 -0.001 0.000 0.270 238 L C -1.056 175.728 176.870 -0.144 0.000 0.983 238 L CA -0.817 54.037 54.840 0.023 0.000 0.822 238 L CB 1.678 43.689 42.059 -0.080 0.000 1.285 238 L HN 0.702 nan 8.230 nan 0.000 0.409 239 M N 6.579 125.954 119.600 -0.375 0.000 2.216 239 M HA 0.508 4.988 4.480 -0.001 0.000 0.356 239 M C -1.003 175.035 176.300 -0.436 0.000 1.205 239 M CA -0.345 54.433 55.300 -0.870 0.000 1.122 239 M CB 0.829 32.910 32.600 -0.865 0.000 1.571 239 M HN 0.746 nan 8.290 nan 0.000 0.464 240 I N 0.667 121.010 120.570 -0.379 0.000 3.042 240 I HA 0.764 4.934 4.170 -0.001 0.000 0.310 240 I C -0.914 175.181 176.117 -0.037 0.000 1.117 240 I CA -0.590 60.624 61.300 -0.143 0.000 1.003 240 I CB 2.575 40.539 38.000 -0.061 0.000 1.228 240 I HN 0.609 nan 8.210 nan 0.000 0.443 241 T N 0.912 115.488 114.554 0.037 0.000 2.841 241 T HA 0.515 4.865 4.350 -0.001 0.000 0.296 241 T C -2.043 172.641 174.700 -0.026 0.000 1.166 241 T CA -0.217 61.925 62.100 0.071 0.000 1.007 241 T CB 1.834 70.714 68.868 0.021 0.000 1.253 241 T HN 0.887 nan 8.240 nan 0.000 0.511 242 D N -0.688 119.631 120.400 -0.134 0.000 2.769 242 D HA 0.618 5.257 4.640 -0.001 0.000 0.219 242 D C -0.317 175.860 176.300 -0.206 0.000 1.245 242 D CA 0.932 54.748 54.000 -0.307 0.000 0.801 242 D CB 1.732 42.006 40.800 -0.876 0.000 1.598 242 D HN 1.069 nan 8.370 nan 0.000 0.485 243 G N 0.632 109.344 108.800 -0.147 0.000 2.334 243 G HA2 0.296 4.255 3.960 -0.001 0.000 0.315 243 G HA3 0.296 4.255 3.960 -0.001 0.000 0.315 243 G C -1.174 173.680 174.900 -0.077 0.000 1.284 243 G CA -0.188 44.852 45.100 -0.100 0.000 0.985 243 G HN 0.549 nan 8.290 nan 0.000 0.504 244 S N -0.155 115.511 115.700 -0.057 0.000 2.523 244 S HA 0.550 5.019 4.470 -0.001 0.000 0.275 244 S C 1.686 176.292 174.600 0.010 0.000 1.281 244 S CA 0.862 59.049 58.200 -0.022 0.000 1.050 244 S CB 0.977 64.175 63.200 -0.003 0.000 0.937 244 S HN 2.079 nan 8.310 nan 0.000 0.492 245 A N 4.278 127.118 122.820 0.033 0.000 2.131 245 A HA -0.013 4.306 4.320 -0.001 0.000 0.220 245 A C 2.128 179.775 177.584 0.106 0.000 1.158 245 A CA 1.826 53.921 52.037 0.097 0.000 0.665 245 A CB -0.484 18.543 19.000 0.044 0.000 0.795 245 A HN 0.730 nan 8.150 nan 0.000 0.460 246 S N -2.227 113.496 115.700 0.038 0.000 2.511 246 S HA 0.392 4.862 4.470 -0.001 0.000 0.214 246 S C 1.084 175.646 174.600 -0.063 0.000 0.997 246 S CA 0.390 58.570 58.200 -0.034 0.000 0.908 246 S CB 0.427 63.607 63.200 -0.033 0.000 0.803 246 S HN 0.805 nan 8.310 nan 0.000 0.504 247 G N 0.983 109.797 108.800 0.024 0.000 3.366 247 G HA2 0.454 4.413 3.960 -0.001 0.000 0.179 247 G HA3 0.454 4.413 3.960 -0.001 0.000 0.179 247 G C -0.853 174.154 174.900 0.178 0.000 1.143 247 G CA -0.502 44.642 45.100 0.074 0.000 0.810 247 G HN 0.134 nan 8.290 nan 0.000 0.697 248 I N 1.837 122.492 120.570 0.141 0.000 2.471 248 I HA 0.407 4.576 4.170 -0.001 0.000 0.286 248 I C -0.239 175.815 176.117 -0.105 0.000 1.079 248 I CA 0.023 61.379 61.300 0.094 0.000 1.398 248 I CB 0.644 38.699 38.000 0.092 0.000 1.403 248 I HN 0.061 nan 8.210 nan 0.000 0.530 249 S N 5.444 120.972 115.700 -0.286 0.000 2.383 249 S HA 0.177 4.647 4.470 -0.001 0.000 0.196 249 S C -0.124 174.406 174.600 -0.115 0.000 1.364 249 S CA -0.700 57.320 58.200 -0.301 0.000 1.212 249 S CB 0.648 63.495 63.200 -0.588 0.000 1.171 249 S HN 0.598 nan 8.310 nan 0.000 0.456 250 E N 2.463 122.690 120.200 0.046 0.000 2.105 250 E HA 0.273 4.622 4.350 -0.001 0.000 0.285 250 E C 0.446 177.167 176.600 0.202 0.000 1.055 250 E CA -0.601 55.873 56.400 0.124 0.000 0.843 250 E CB 0.339 30.126 29.700 0.145 0.000 1.067 250 E HN 0.769 nan 8.360 nan 0.000 0.398 251 C N 3.924 123.310 119.300 0.143 0.000 2.595 251 C HA 0.588 5.048 4.460 -0.001 0.000 0.384 251 C C 0.173 175.229 174.990 0.110 0.000 1.289 251 C CA -0.694 58.396 59.018 0.119 0.000 2.372 251 C CB 0.157 27.902 27.740 0.009 0.000 2.593 251 C HN 0.823 nan 8.230 nan 0.000 0.639 252 R N 0.804 121.313 120.500 0.015 0.000 2.930 252 R HA 0.746 5.086 4.340 -0.001 0.000 0.257 252 R C -1.604 174.566 176.300 -0.217 0.000 1.107 252 R CA -0.509 55.569 56.100 -0.036 0.000 0.999 252 R CB 1.210 31.425 30.300 -0.142 0.000 1.209 252 R HN 0.690 nan 8.270 nan 0.000 0.486 253 F N 0.748 120.606 119.950 -0.154 0.000 2.520 253 F HA 0.460 4.987 4.527 -0.001 0.000 0.322 253 F C -0.292 175.376 175.800 -0.219 0.000 1.103 253 F CA -0.833 57.086 58.000 -0.135 0.000 0.926 253 F CB 1.650 40.614 39.000 -0.061 0.000 1.154 253 F HN 0.020 nan 8.300 nan 0.000 0.453 254 L N 3.086 124.263 121.223 -0.077 0.000 2.322 254 L HA 0.490 4.830 4.340 -0.001 0.000 0.279 254 L C -0.344 176.464 176.870 -0.103 0.000 1.036 254 L CA -0.910 53.826 54.840 -0.175 0.000 0.807 254 L CB 1.771 43.656 42.059 -0.289 0.000 1.226 254 L HN 0.521 nan 8.230 nan 0.000 0.433 255 K N 4.063 124.353 120.400 -0.183 0.000 2.263 255 K HA 0.604 4.924 4.320 -0.001 0.000 0.272 255 K C -1.208 175.191 176.600 -0.335 0.000 1.033 255 K CA -0.380 55.682 56.287 -0.374 0.000 0.884 255 K CB 0.842 33.145 32.500 -0.329 0.000 1.107 255 K HN 0.509 nan 8.250 nan 0.000 0.460 256 I N 4.041 124.385 120.570 -0.378 0.000 2.465 256 I HA 0.410 4.580 4.170 -0.001 0.000 0.291 256 I C -0.404 175.519 176.117 -0.324 0.000 1.014 256 I CA -0.890 60.242 61.300 -0.281 0.000 1.093 256 I CB 1.986 39.862 38.000 -0.207 0.000 1.267 256 I HN 0.513 nan 8.210 nan 0.000 0.431 257 R N 5.212 125.531 120.500 -0.301 0.000 2.476 257 R HA 0.329 4.669 4.340 -0.001 0.000 0.305 257 R C -0.559 175.512 176.300 -0.381 0.000 0.965 257 R CA -0.373 55.519 56.100 -0.346 0.000 0.867 257 R CB 0.985 31.099 30.300 -0.309 0.000 1.176 257 R HN 0.691 nan 8.270 nan 0.000 0.447 258 E N 2.717 122.590 120.200 -0.545 0.000 2.269 258 E HA -0.271 4.079 4.350 -0.001 0.000 0.223 258 E C 0.506 176.546 176.600 -0.933 0.000 1.244 258 E CA 0.874 56.659 56.400 -1.025 0.000 0.713 258 E CB -1.057 28.347 29.700 -0.493 0.000 1.178 258 E HN 1.159 nan 8.360 nan 0.000 0.370 259 G N -0.266 108.133 108.800 -0.668 0.000 2.179 259 G HA2 -0.370 3.590 3.960 -0.001 0.000 0.260 259 G HA3 -0.370 3.590 3.960 -0.001 0.000 0.260 259 G C 0.214 175.028 174.900 -0.144 0.000 0.977 259 G CA 0.548 45.487 45.100 -0.269 0.000 0.641 259 G HN 0.311 nan 8.290 nan 0.000 0.533 260 R N -0.552 119.840 120.500 -0.180 0.000 2.637 260 R HA 0.650 4.989 4.340 -0.001 0.000 0.291 260 R C 0.029 176.260 176.300 -0.116 0.000 0.963 260 R CA -0.999 55.036 56.100 -0.108 0.000 0.901 260 R CB 1.468 31.714 30.300 -0.090 0.000 1.160 260 R HN 0.203 nan 8.270 nan 0.000 0.457 261 I N 4.586 125.115 120.570 -0.069 0.000 2.379 261 I HA 0.071 4.240 4.170 -0.001 0.000 0.290 261 I C 1.464 177.540 176.117 -0.068 0.000 1.063 261 I CA 0.255 61.510 61.300 -0.075 0.000 1.351 261 I CB 0.719 38.711 38.000 -0.014 0.000 1.410 261 I HN 0.685 nan 8.210 nan 0.000 0.505 262 I N 2.567 123.073 120.570 -0.107 0.000 4.057 262 I HA 0.394 4.563 4.170 -0.001 0.000 0.334 262 I C 0.411 176.484 176.117 -0.074 0.000 1.308 262 I CA -0.015 61.232 61.300 -0.087 0.000 1.125 262 I CB 0.200 38.134 38.000 -0.111 0.000 1.034 262 I HN 0.436 nan 8.210 nan 0.000 0.401 263 K N 1.671 122.016 120.400 -0.092 0.000 2.569 263 K HA 0.394 4.713 4.320 -0.001 0.000 0.259 263 K C -1.411 175.108 176.600 -0.135 0.000 0.932 263 K CA -0.441 55.795 56.287 -0.086 0.000 0.833 263 K CB 2.281 34.737 32.500 -0.073 0.000 1.340 263 K HN 0.105 nan 8.250 nan 0.000 0.429 264 E N 3.420 123.511 120.200 -0.181 0.000 2.216 264 E HA 0.386 4.736 4.350 -0.001 0.000 0.279 264 E C -0.653 175.603 176.600 -0.573 0.000 0.997 264 E CA -0.549 55.619 56.400 -0.387 0.000 0.817 264 E CB 1.669 31.101 29.700 -0.446 0.000 1.096 264 E HN 0.337 nan 8.360 nan 0.000 0.393 265 I N 3.560 123.811 120.570 -0.532 0.000 2.389 265 I HA 0.271 4.440 4.170 -0.001 0.000 0.288 265 I C -1.010 174.871 176.117 -0.394 0.000 0.999 265 I CA -0.760 60.319 61.300 -0.368 0.000 1.129 265 I CB 0.722 38.673 38.000 -0.081 0.000 1.288 265 I HN 0.386 nan 8.210 nan 0.000 0.444 266 F N 6.583 126.566 119.950 0.053 0.000 2.361 266 F HA 0.480 5.006 4.527 -0.001 0.000 0.364 266 F C -2.033 173.804 175.800 0.062 0.000 1.120 266 F CA -2.547 55.480 58.000 0.045 0.000 1.102 266 F CB 0.149 39.155 39.000 0.010 0.000 1.183 266 F HN 0.214 nan 8.300 nan 0.000 0.476 267 P HA 0.218 nan 4.420 nan 0.000 0.270 267 P C -0.131 177.255 177.300 0.144 0.000 1.223 267 P CA -0.290 62.917 63.100 0.178 0.000 0.785 267 P CB 0.712 32.543 31.700 0.218 0.000 0.923 268 T N -2.132 112.482 114.554 0.099 0.000 2.942 268 T HA 0.730 5.080 4.350 -0.001 0.000 0.289 268 T C 0.431 175.144 174.700 0.021 0.000 1.044 268 T CA -0.013 62.122 62.100 0.058 0.000 1.023 268 T CB 1.564 70.460 68.868 0.045 0.000 1.123 268 T HN 0.758 nan 8.240 nan 0.000 0.512 269 G N 1.138 109.928 108.800 -0.017 0.000 2.545 269 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.240 269 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.240 269 G C -0.299 174.565 174.900 -0.061 0.000 1.172 269 G CA -0.327 44.729 45.100 -0.073 0.000 0.949 269 G HN 0.882 nan 8.290 nan 0.000 0.574 270 R N 1.648 122.094 120.500 -0.090 0.000 2.609 270 R HA 0.349 4.689 4.340 -0.001 0.000 0.271 270 R C 1.382 177.689 176.300 0.012 0.000 1.403 270 R CA 0.828 56.894 56.100 -0.057 0.000 1.138 270 R CB -0.264 29.981 30.300 -0.092 0.000 1.142 270 R HN 1.314 nan 8.270 nan 0.000 0.559 271 V N 1.176 121.108 119.914 0.029 0.000 3.477 271 V HA 0.153 4.273 4.120 -0.001 0.000 0.297 271 V C 1.967 178.113 176.094 0.087 0.000 1.433 271 V CA -0.093 62.251 62.300 0.073 0.000 1.052 271 V CB 0.038 31.907 31.823 0.076 0.000 0.895 271 V HN 0.469 nan 8.190 nan 0.000 0.438 272 K N 1.133 121.575 120.400 0.070 0.000 2.066 272 K HA -0.282 4.038 4.320 -0.001 0.000 0.221 272 K C 0.659 177.400 176.600 0.234 0.000 1.056 272 K CA 2.553 58.900 56.287 0.100 0.000 0.950 272 K CB -0.235 32.272 32.500 0.011 0.000 0.726 272 K HN 0.810 nan 8.250 nan 0.000 0.456 273 H N -1.317 117.853 119.070 0.166 0.000 3.240 273 H HA 0.223 4.779 4.556 -0.001 0.000 0.329 273 H C -1.836 173.560 175.328 0.113 0.000 1.024 273 H CA -0.654 55.493 56.048 0.165 0.000 1.487 273 H CB 1.664 31.565 29.762 0.232 0.000 1.909 273 H HN 0.006 nan 8.280 nan 0.000 0.465 274 T N 5.421 120.143 114.554 0.280 0.000 2.937 274 T HA 0.282 4.632 4.350 -0.001 0.000 0.297 274 T C -0.991 173.807 174.700 0.163 0.000 0.991 274 T CA -0.968 61.262 62.100 0.217 0.000 0.990 274 T CB 1.457 70.413 68.868 0.147 0.000 0.991 274 T HN 0.619 nan 8.240 nan 0.000 0.440 275 E N 1.422 121.715 120.200 0.156 0.000 2.369 275 E HA 0.475 4.824 4.350 -0.001 0.000 0.270 275 E C -0.936 175.681 176.600 0.028 0.000 0.909 275 E CA -1.287 55.164 56.400 0.086 0.000 0.775 275 E CB 1.658 31.429 29.700 0.119 0.000 1.270 275 E HN 0.639 nan 8.360 nan 0.000 0.445 276 E N -0.124 120.076 120.200 0.000 0.000 2.183 276 E HA -0.201 4.149 4.350 -0.001 0.000 0.196 276 E C -0.726 175.858 176.600 -0.027 0.000 1.364 276 E CA 0.130 56.511 56.400 -0.032 0.000 0.700 276 E CB -1.679 27.973 29.700 -0.080 0.000 1.106 276 E HN 0.401 nan 8.360 nan 0.000 0.347 277 c N 1.160 119.748 118.600 -0.020 0.000 2.653 277 c HA 0.110 4.679 4.570 -0.001 0.000 0.421 277 c C 1.265 175.382 174.090 0.045 0.000 1.334 277 c CA -0.066 56.277 56.329 0.024 0.000 1.885 277 c CB 0.044 42.583 42.510 0.049 0.000 2.645 277 c HN 0.341 nan 8.230 nan 0.000 0.601 278 T N 3.571 118.187 114.554 0.104 0.000 2.781 278 T HA 0.354 4.703 4.350 -0.001 0.000 0.305 278 T C -0.161 174.669 174.700 0.216 0.000 1.001 278 T CA -0.223 61.977 62.100 0.166 0.000 0.950 278 T CB 0.062 69.072 68.868 0.236 0.000 0.955 278 T HN 0.783 nan 8.240 nan 0.000 0.471 279 c N 2.881 121.559 118.600 0.131 0.000 2.493 279 c HA 1.018 5.588 4.570 -0.001 0.000 0.326 279 c C 0.992 175.089 174.090 0.011 0.000 1.200 279 c CA -0.559 55.824 56.329 0.089 0.000 1.739 279 c CB 1.021 43.567 42.510 0.060 0.000 2.300 279 c HN 1.096 nan 8.230 nan 0.000 0.500 280 G N 0.360 109.153 108.800 -0.012 0.000 2.649 280 G HA2 0.657 4.617 3.960 -0.001 0.000 0.290 280 G HA3 0.657 4.617 3.960 -0.001 0.000 0.290 280 G C -1.619 173.157 174.900 -0.206 0.000 1.426 280 G CA -0.513 44.563 45.100 -0.040 0.000 0.794 280 G HN 0.436 nan 8.290 nan 0.000 0.483 281 F N 1.041 120.924 119.950 -0.112 0.000 2.438 281 F HA 0.485 5.011 4.527 -0.001 0.000 0.356 281 F C 1.435 176.823 175.800 -0.686 0.000 1.099 281 F CA 0.293 58.128 58.000 -0.274 0.000 1.185 281 F CB 1.993 40.916 39.000 -0.128 0.000 1.115 281 F HN 0.548 nan 8.300 nan 0.000 0.526 282 A N 2.259 124.743 122.820 -0.560 0.000 2.132 282 A HA 0.328 4.648 4.320 -0.001 0.000 0.213 282 A C 0.631 178.138 177.584 -0.128 0.000 1.154 282 A CA 0.978 52.709 52.037 -0.509 0.000 0.753 282 A CB -0.242 18.599 19.000 -0.264 0.000 0.826 282 A HN 0.731 nan 8.150 nan 0.000 0.469 283 S N -2.875 112.812 115.700 -0.021 0.000 2.660 283 S HA 0.183 4.653 4.470 -0.001 0.000 0.264 283 S C -0.132 174.492 174.600 0.040 0.000 1.131 283 S CA -0.314 57.892 58.200 0.009 0.000 0.846 283 S CB -0.068 63.131 63.200 -0.002 0.000 1.151 283 S HN -0.012 nan 8.310 nan 0.000 0.486 284 N N 0.605 119.302 118.700 -0.005 0.000 2.443 284 N HA 0.001 4.741 4.740 -0.001 0.000 0.184 284 N C 1.131 176.666 175.510 0.043 0.000 1.037 284 N CA 1.128 54.173 53.050 -0.008 0.000 0.896 284 N CB -0.292 38.189 38.487 -0.010 0.000 0.959 284 N HN 0.638 nan 8.380 nan 0.000 0.442 285 K N -0.815 119.606 120.400 0.036 0.000 2.313 285 K HA 0.102 4.421 4.320 -0.001 0.000 0.197 285 K C -0.312 176.283 176.600 -0.009 0.000 1.061 285 K CA 0.634 56.929 56.287 0.013 0.000 0.980 285 K CB 0.562 33.061 32.500 -0.002 0.000 0.888 285 K HN -0.096 nan 8.250 nan 0.000 0.502 286 T N 0.838 115.393 114.554 0.002 0.000 2.881 286 T HA 0.446 4.796 4.350 -0.001 0.000 0.290 286 T C -0.689 173.944 174.700 -0.112 0.000 1.000 286 T CA -0.597 61.460 62.100 -0.072 0.000 0.978 286 T CB 1.873 70.700 68.868 -0.068 0.000 0.997 286 T HN 0.001 nan 8.240 nan 0.000 0.443 287 I N 2.719 123.137 120.570 -0.254 0.000 2.377 287 I HA 0.398 4.568 4.170 -0.001 0.000 0.293 287 I C 0.190 176.177 176.117 -0.217 0.000 0.987 287 I CA -0.636 60.444 61.300 -0.366 0.000 1.185 287 I CB 1.523 39.188 38.000 -0.558 0.000 1.341 287 I HN 0.546 nan 8.210 nan 0.000 0.455 288 E N 4.998 125.157 120.200 -0.069 0.000 2.212 288 E HA 0.554 4.904 4.350 -0.001 0.000 0.268 288 E C -1.545 175.098 176.600 0.072 0.000 0.902 288 E CA -0.709 55.703 56.400 0.020 0.000 0.779 288 E CB 2.356 32.241 29.700 0.309 0.000 1.172 288 E HN 0.490 nan 8.360 nan 0.000 0.409 289 c N 1.861 120.341 118.600 -0.200 0.000 2.547 289 c HA 0.748 5.318 4.570 -0.001 0.000 0.313 289 c C -0.044 173.795 174.090 -0.417 0.000 1.191 289 c CA -0.787 55.502 56.329 -0.066 0.000 1.474 289 c CB 0.867 43.422 42.510 0.076 0.000 2.081 289 c HN 0.804 nan 8.230 nan 0.000 0.476 290 A N 1.887 124.571 122.820 -0.227 0.000 2.260 290 A HA 0.758 5.078 4.320 -0.001 0.000 0.314 290 A C -0.066 177.516 177.584 -0.004 0.000 1.257 290 A CA -0.173 51.735 52.037 -0.216 0.000 0.871 290 A CB 0.067 18.926 19.000 -0.235 0.000 1.166 290 A HN 1.011 nan 8.150 nan 0.000 0.522 291 c N 0.835 119.450 118.600 0.025 0.000 3.082 291 c HA 0.845 5.415 4.570 -0.001 0.000 0.384 291 c C 0.349 174.460 174.090 0.036 0.000 1.832 291 c CA -0.807 55.548 56.329 0.042 0.000 1.605 291 c CB 1.225 43.774 42.510 0.065 0.000 2.303 291 c HN 0.931 nan 8.230 nan 0.000 0.473 292 R N 1.088 121.608 120.500 0.033 0.000 2.513 292 R HA 0.387 4.726 4.340 -0.001 0.000 0.301 292 R C -1.849 174.462 176.300 0.017 0.000 0.968 292 R CA -0.074 56.030 56.100 0.006 0.000 0.872 292 R CB 1.031 31.315 30.300 -0.027 0.000 1.177 292 R HN 0.850 nan 8.270 nan 0.000 0.444 293 D N 3.141 123.512 120.400 -0.049 0.000 2.373 293 D HA 0.075 4.715 4.640 -0.001 0.000 0.227 293 D C -0.191 175.902 176.300 -0.345 0.000 1.091 293 D CA -0.238 53.652 54.000 -0.183 0.000 0.840 293 D CB 1.411 42.163 40.800 -0.080 0.000 1.060 293 D HN 0.613 nan 8.370 nan 0.000 0.502 294 N N 1.642 119.970 118.700 -0.620 0.000 2.398 294 N HA 0.031 4.770 4.740 -0.001 0.000 0.188 294 N C 0.444 175.683 175.510 -0.451 0.000 1.122 294 N CA 0.338 53.146 53.050 -0.403 0.000 0.866 294 N CB 0.507 38.886 38.487 -0.181 0.000 0.970 294 N HN 0.143 nan 8.380 nan 0.000 0.462 295 S N -1.629 113.671 115.700 -0.666 0.000 2.931 295 S HA 0.180 4.649 4.470 -0.001 0.000 0.251 295 S C 0.612 174.903 174.600 -0.515 0.000 1.078 295 S CA -0.117 57.696 58.200 -0.644 0.000 0.835 295 S CB 0.023 62.580 63.200 -1.072 0.000 0.798 295 S HN 0.248 nan 8.310 nan 0.000 0.495 296 Y N 1.692 121.901 120.300 -0.152 0.000 2.522 296 Y HA 0.450 5.000 4.550 -0.001 0.000 0.277 296 Y C 1.154 176.991 175.900 -0.104 0.000 1.104 296 Y CA 0.262 58.306 58.100 -0.093 0.000 1.260 296 Y CB 0.292 38.721 38.460 -0.053 0.000 1.151 296 Y HN 0.205 nan 8.280 nan 0.000 0.539 297 T N -1.282 113.276 114.554 0.006 0.000 2.889 297 T HA 0.637 4.987 4.350 -0.001 0.000 0.315 297 T C 0.054 174.693 174.700 -0.102 0.000 1.291 297 T CA -0.134 61.931 62.100 -0.058 0.000 1.028 297 T CB 1.452 70.295 68.868 -0.043 0.000 1.235 297 T HN 0.017 nan 8.240 nan 0.000 0.491 298 A N 2.752 125.479 122.820 -0.154 0.000 2.275 298 A HA 0.353 4.673 4.320 -0.001 0.000 0.212 298 A C 0.752 178.263 177.584 -0.122 0.000 1.201 298 A CA 0.117 52.071 52.037 -0.138 0.000 0.843 298 A CB -0.208 18.705 19.000 -0.145 0.000 0.873 298 A HN 0.694 nan 8.150 nan 0.000 0.492 299 K N 1.123 121.432 120.400 -0.150 0.000 2.270 299 K HA 0.274 4.594 4.320 -0.001 0.000 0.276 299 K C -0.307 176.288 176.600 -0.008 0.000 1.023 299 K CA -0.271 55.984 56.287 -0.055 0.000 0.955 299 K CB 0.761 33.226 32.500 -0.060 0.000 0.975 299 K HN 0.281 nan 8.250 nan 0.000 0.471 300 R N 3.075 123.588 120.500 0.022 0.000 2.340 300 R HA 0.165 4.505 4.340 -0.001 0.000 0.300 300 R C -2.304 174.065 176.300 0.116 0.000 1.069 300 R CA -1.930 54.201 56.100 0.052 0.000 0.984 300 R CB 0.287 30.618 30.300 0.051 0.000 1.003 300 R HN 0.369 nan 8.270 nan 0.000 0.459 301 P HA -0.020 nan 4.420 nan 0.000 0.269 301 P C -1.023 176.439 177.300 0.271 0.000 1.209 301 P CA 0.291 63.497 63.100 0.177 0.000 0.776 301 P CB 0.369 32.157 31.700 0.145 0.000 0.876 302 F N 2.705 122.782 119.950 0.213 0.000 2.579 302 F HA 0.364 4.891 4.527 -0.001 0.000 0.325 302 F C -1.004 175.043 175.800 0.412 0.000 1.162 302 F CA -0.765 57.393 58.000 0.263 0.000 0.946 302 F CB 1.256 40.424 39.000 0.281 0.000 1.211 302 F HN -0.054 nan 8.300 nan 0.000 0.447 303 V N 5.702 125.667 119.914 0.083 0.000 2.481 303 V HA 0.417 4.537 4.120 -0.001 0.000 0.286 303 V C -0.594 175.540 176.094 0.066 0.000 1.042 303 V CA -0.840 61.569 62.300 0.182 0.000 0.928 303 V CB 1.705 33.606 31.823 0.129 0.000 0.986 303 V HN 0.590 nan 8.190 nan 0.000 0.462 304 K N 5.041 125.545 120.400 0.174 0.000 2.507 304 K HA 0.530 4.849 4.320 -0.001 0.000 0.253 304 K C -1.135 175.423 176.600 -0.071 0.000 0.969 304 K CA -0.425 55.866 56.287 0.007 0.000 0.908 304 K CB 1.984 34.450 32.500 -0.057 0.000 1.127 304 K HN 0.521 nan 8.250 nan 0.000 0.437 305 L N 3.436 124.521 121.223 -0.230 0.000 2.272 305 L HA 0.297 4.637 4.340 -0.001 0.000 0.289 305 L C -0.515 176.191 176.870 -0.273 0.000 1.032 305 L CA -0.631 54.002 54.840 -0.346 0.000 0.810 305 L CB 0.875 42.554 42.059 -0.633 0.000 1.205 305 L HN 0.606 nan 8.230 nan 0.000 0.422 306 N N 4.103 122.686 118.700 -0.195 0.000 2.406 306 N HA 0.047 4.787 4.740 -0.001 0.000 0.251 306 N C 0.632 176.030 175.510 -0.187 0.000 1.069 306 N CA -0.291 52.672 53.050 -0.145 0.000 0.947 306 N CB 1.780 40.226 38.487 -0.070 0.000 1.111 306 N HN 0.558 nan 8.380 nan 0.000 0.497 307 V N 1.193 120.980 119.914 -0.212 0.000 3.573 307 V HA 0.097 4.217 4.120 -0.001 0.000 0.270 307 V C 1.297 177.371 176.094 -0.034 0.000 1.221 307 V CA 0.974 63.135 62.300 -0.231 0.000 1.163 307 V CB -0.469 31.170 31.823 -0.307 0.000 0.847 307 V HN 0.536 nan 8.190 nan 0.000 0.468 308 E N 1.792 121.979 120.200 -0.023 0.000 2.102 308 E HA -0.054 4.296 4.350 -0.001 0.000 0.190 308 E C 2.242 178.848 176.600 0.009 0.000 0.971 308 E CA 1.406 57.811 56.400 0.009 0.000 0.821 308 E CB -0.111 29.593 29.700 0.008 0.000 0.777 308 E HN 0.812 nan 8.360 nan 0.000 0.460 309 T N -1.647 112.903 114.554 -0.006 0.000 3.081 309 T HA 0.001 4.351 4.350 -0.001 0.000 0.250 309 T C 0.176 174.875 174.700 -0.001 0.000 1.100 309 T CA 0.044 62.145 62.100 0.001 0.000 1.038 309 T CB 0.049 68.917 68.868 0.001 0.000 0.962 309 T HN -0.114 nan 8.240 nan 0.000 0.516 310 D N 2.479 122.869 120.400 -0.016 0.000 2.697 310 D HA -0.119 4.521 4.640 -0.001 0.000 0.238 310 D C -0.025 176.254 176.300 -0.035 0.000 1.152 310 D CA 1.488 55.477 54.000 -0.017 0.000 0.666 310 D CB -1.652 39.173 40.800 0.042 0.000 1.037 310 D HN 0.818 nan 8.370 nan 0.000 0.423 311 T N -3.025 111.495 114.554 -0.056 0.000 2.908 311 T HA 0.830 5.179 4.350 -0.001 0.000 0.290 311 T C -0.289 174.368 174.700 -0.073 0.000 1.034 311 T CA -0.440 61.641 62.100 -0.032 0.000 1.010 311 T CB 2.879 71.749 68.868 0.003 0.000 1.068 311 T HN 0.334 nan 8.240 nan 0.000 0.481 312 A N 1.382 124.179 122.820 -0.038 0.000 2.449 312 A HA 0.810 5.129 4.320 -0.001 0.000 0.302 312 A C -0.784 176.838 177.584 0.063 0.000 1.048 312 A CA -0.811 51.193 52.037 -0.054 0.000 0.708 312 A CB 1.713 20.605 19.000 -0.180 0.000 1.274 312 A HN 0.991 nan 8.150 nan 0.000 0.410 313 E N 1.399 121.685 120.200 0.143 0.000 2.317 313 E HA 0.724 5.074 4.350 -0.001 0.000 0.270 313 E C -1.688 175.095 176.600 0.305 0.000 0.885 313 E CA -0.558 55.968 56.400 0.209 0.000 0.760 313 E CB 1.648 31.529 29.700 0.302 0.000 1.227 313 E HN 0.603 nan 8.360 nan 0.000 0.434 314 I N 3.283 123.927 120.570 0.123 0.000 2.533 314 I HA 0.533 4.703 4.170 -0.001 0.000 0.290 314 I C -0.337 175.658 176.117 -0.204 0.000 1.056 314 I CA -0.742 60.641 61.300 0.137 0.000 1.057 314 I CB 1.923 40.012 38.000 0.148 0.000 1.240 314 I HN 0.384 nan 8.210 nan 0.000 0.423 315 R N 4.892 125.196 120.500 -0.327 0.000 2.808 315 R HA 0.645 4.985 4.340 -0.001 0.000 0.272 315 R C -1.201 175.038 176.300 -0.101 0.000 0.995 315 R CA -1.137 54.643 56.100 -0.532 0.000 0.917 315 R CB 2.518 32.047 30.300 -1.285 0.000 1.217 315 R HN 0.446 nan 8.270 nan 0.000 0.471 316 L N 2.195 123.380 121.223 -0.064 0.000 2.461 316 L HA 0.193 4.532 4.340 -0.001 0.000 0.272 316 L C 0.620 177.560 176.870 0.116 0.000 1.197 316 L CA 0.218 55.088 54.840 0.050 0.000 0.836 316 L CB 0.234 42.291 42.059 -0.003 0.000 1.105 316 L HN 0.425 nan 8.230 nan 0.000 0.477 317 M N 2.032 121.710 119.600 0.129 0.000 2.269 317 M HA -0.060 4.419 4.480 -0.001 0.000 0.350 317 M C 0.949 177.256 176.300 0.012 0.000 1.429 317 M CA 0.096 55.417 55.300 0.035 0.000 1.063 317 M CB 0.637 33.213 32.600 -0.039 0.000 1.841 317 M HN 0.768 nan 8.290 nan 0.000 0.455 318 c N 2.596 121.190 118.600 -0.011 0.000 2.539 318 c HA 0.014 4.584 4.570 -0.001 0.000 0.268 318 c C 1.602 175.686 174.090 -0.010 0.000 1.395 318 c CA 0.322 56.654 56.329 0.004 0.000 1.757 318 c CB -0.545 41.967 42.510 0.002 0.000 1.851 318 c HN 0.886 nan 8.230 nan 0.000 0.545 319 T N 1.094 115.601 114.554 -0.080 0.000 2.946 319 T HA -0.020 4.330 4.350 -0.001 0.000 0.311 319 T C 1.251 175.847 174.700 -0.174 0.000 1.063 319 T CA 0.636 62.648 62.100 -0.146 0.000 1.139 319 T CB 0.498 69.218 68.868 -0.245 0.000 0.994 319 T HN 0.769 nan 8.240 nan 0.000 0.547 320 E N 1.953 121.987 120.200 -0.276 0.000 2.418 320 E HA -0.024 4.325 4.350 -0.001 0.000 0.197 320 E C 0.388 176.409 176.600 -0.964 0.000 1.026 320 E CA 0.422 56.489 56.400 -0.555 0.000 0.862 320 E CB -0.134 29.373 29.700 -0.322 0.000 0.799 320 E HN 0.498 nan 8.360 nan 0.000 0.518 321 T N 2.498 116.684 114.554 -0.613 0.000 3.688 321 T HA 0.090 4.440 4.350 -0.001 0.000 0.307 321 T C -0.928 173.481 174.700 -0.486 0.000 1.382 321 T CA -0.423 61.338 62.100 -0.564 0.000 1.136 321 T CB -0.712 67.872 68.868 -0.474 0.000 1.207 321 T HN 0.090 nan 8.240 nan 0.000 0.854 322 Y N 1.471 121.646 120.300 -0.208 0.000 2.632 322 Y HA 0.109 4.658 4.550 -0.001 0.000 0.329 322 Y C 1.262 177.042 175.900 -0.200 0.000 1.174 322 Y CA -1.214 56.778 58.100 -0.180 0.000 1.469 322 Y CB -0.011 38.376 38.460 -0.122 0.000 1.242 322 Y HN 0.450 nan 8.280 nan 0.000 0.540 323 L N 1.404 122.604 121.223 -0.039 0.000 2.567 323 L HA 0.086 4.426 4.340 -0.001 0.000 0.225 323 L C 0.678 177.529 176.870 -0.032 0.000 1.119 323 L CA 0.192 54.974 54.840 -0.096 0.000 0.871 323 L CB 0.014 41.997 42.059 -0.126 0.000 1.036 323 L HN 0.592 nan 8.230 nan 0.000 0.459 324 D N -0.082 120.311 120.400 -0.011 0.000 2.383 324 D HA 0.257 4.897 4.640 -0.001 0.000 0.248 324 D C -0.360 175.929 176.300 -0.019 0.000 1.170 324 D CA 0.339 54.329 54.000 -0.018 0.000 0.977 324 D CB 1.459 42.238 40.800 -0.034 0.000 1.120 324 D HN -0.178 nan 8.370 nan 0.000 0.481 325 T N 2.030 116.566 114.554 -0.030 0.000 2.928 325 T HA 0.421 4.771 4.350 -0.001 0.000 0.296 325 T C -2.495 172.170 174.700 -0.058 0.000 1.000 325 T CA -1.080 60.995 62.100 -0.041 0.000 0.989 325 T CB 2.073 70.913 68.868 -0.047 0.000 1.005 325 T HN 0.147 nan 8.240 nan 0.000 0.442 326 P HA 0.424 nan 4.420 nan 0.000 0.271 326 P C -0.462 176.813 177.300 -0.042 0.000 1.244 326 P CA -0.536 62.533 63.100 -0.051 0.000 0.793 326 P CB 0.541 32.208 31.700 -0.055 0.000 0.984 327 R N -0.604 119.881 120.500 -0.024 0.000 2.692 327 R HA 0.617 4.957 4.340 -0.001 0.000 0.269 327 R C -3.140 173.169 176.300 0.014 0.000 1.030 327 R CA -1.856 54.240 56.100 -0.007 0.000 0.882 327 R CB 0.671 30.998 30.300 0.044 0.000 1.250 327 R HN 0.158 nan 8.270 nan 0.000 0.465 328 P HA 0.211 nan 4.420 nan 0.000 0.297 328 P C -0.901 176.473 177.300 0.124 0.000 1.307 328 P CA -0.375 62.755 63.100 0.050 0.000 0.773 328 P CB 0.353 32.062 31.700 0.015 0.000 1.265 329 D N -0.044 120.412 120.400 0.092 0.000 2.419 329 D HA 0.045 4.684 4.640 -0.001 0.000 0.236 329 D C -0.088 176.272 176.300 0.100 0.000 1.165 329 D CA 0.564 54.606 54.000 0.071 0.000 0.882 329 D CB -0.160 40.662 40.800 0.037 0.000 1.201 329 D HN 0.230 nan 8.370 nan 0.000 0.443 330 D N -0.112 120.261 120.400 -0.045 0.000 2.458 330 D HA 0.313 4.952 4.640 -0.001 0.000 0.243 330 D C 1.541 177.725 176.300 -0.193 0.000 1.146 330 D CA 0.787 54.621 54.000 -0.277 0.000 0.877 330 D CB 0.798 41.430 40.800 -0.280 0.000 1.176 330 D HN 0.575 nan 8.370 nan 0.000 0.461 331 G N 1.740 110.355 108.800 -0.310 0.000 2.179 331 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.260 331 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.260 331 G C 1.009 175.979 174.900 0.117 0.000 0.977 331 G CA 0.763 45.828 45.100 -0.058 0.000 0.641 331 G HN 0.620 nan 8.290 nan 0.000 0.533 332 S N -0.550 115.270 115.700 0.200 0.000 2.593 332 S HA 0.470 4.940 4.470 -0.001 0.000 0.217 332 S C 0.868 175.526 174.600 0.098 0.000 0.966 332 S CA -0.012 58.262 58.200 0.122 0.000 0.914 332 S CB 0.052 63.307 63.200 0.092 0.000 0.776 332 S HN 0.502 nan 8.310 nan 0.000 0.523 333 I N 3.907 124.559 120.570 0.138 0.000 2.322 333 I HA 0.189 4.359 4.170 -0.001 0.000 0.292 333 I C 0.791 176.926 176.117 0.030 0.000 1.060 333 I CA -0.395 60.907 61.300 0.004 0.000 1.309 333 I CB 0.981 38.880 38.000 -0.169 0.000 1.415 333 I HN 0.239 nan 8.210 nan 0.000 0.492 334 T N 2.595 117.151 114.554 0.004 0.000 2.847 334 T HA 0.793 5.143 4.350 -0.001 0.000 0.279 334 T C 0.423 175.119 174.700 -0.007 0.000 0.984 334 T CA -0.029 62.073 62.100 0.005 0.000 0.988 334 T CB 1.781 70.649 68.868 -0.001 0.000 1.040 334 T HN 1.038 nan 8.240 nan 0.000 0.528 335 G N 1.302 110.098 108.800 -0.006 0.000 2.631 335 G HA2 0.176 4.135 3.960 -0.001 0.000 0.504 335 G HA3 0.176 4.135 3.960 -0.001 0.000 0.504 335 G C -2.858 172.037 174.900 -0.009 0.000 1.306 335 G CA -0.486 44.607 45.100 -0.013 0.000 0.897 335 G HN 0.896 nan 8.290 nan 0.000 0.520 336 P HA 0.477 nan 4.420 nan 0.000 0.317 336 P C 1.371 178.663 177.300 -0.014 0.000 1.307 336 P CA 0.139 63.232 63.100 -0.013 0.000 0.749 336 P CB 0.232 31.922 31.700 -0.018 0.000 1.377 337 c N -0.239 118.354 118.600 -0.013 0.000 2.403 337 c HA -0.103 4.466 4.570 -0.001 0.000 0.279 337 c C 2.238 176.310 174.090 -0.030 0.000 1.269 337 c CA 1.261 57.583 56.329 -0.011 0.000 1.774 337 c CB -1.423 41.084 42.510 -0.005 0.000 1.993 337 c HN 0.629 nan 8.230 nan 0.000 0.496 338 E N 0.868 121.041 120.200 -0.046 0.000 2.481 338 E HA 0.029 4.378 4.350 -0.001 0.000 0.195 338 E C 0.595 177.157 176.600 -0.063 0.000 1.047 338 E CA 0.241 56.603 56.400 -0.064 0.000 0.867 338 E CB -0.349 29.304 29.700 -0.078 0.000 0.858 338 E HN 0.456 nan 8.360 nan 0.000 0.513 339 S N 2.345 118.012 115.700 -0.055 0.000 2.562 339 S HA 0.069 4.539 4.470 -0.001 0.000 0.281 339 S C 1.000 175.551 174.600 -0.081 0.000 1.333 339 S CA -0.519 57.644 58.200 -0.062 0.000 1.052 339 S CB 0.782 63.950 63.200 -0.053 0.000 0.884 339 S HN 0.190 nan 8.310 nan 0.000 0.506 340 N N 2.394 121.047 118.700 -0.079 0.000 2.062 340 N HA -0.055 4.685 4.740 -0.001 0.000 0.191 340 N C 1.787 177.215 175.510 -0.136 0.000 1.042 340 N CA 1.595 54.596 53.050 -0.081 0.000 0.845 340 N CB -0.597 37.866 38.487 -0.039 0.000 1.024 340 N HN 0.701 nan 8.380 nan 0.000 0.424 341 G N -0.098 108.616 108.800 -0.144 0.000 2.808 341 G HA2 0.050 4.010 3.960 -0.001 0.000 0.210 341 G HA3 0.050 4.010 3.960 -0.001 0.000 0.210 341 G C 0.124 174.977 174.900 -0.078 0.000 1.177 341 G CA 0.012 45.059 45.100 -0.089 0.000 0.853 341 G HN 0.128 nan 8.290 nan 0.000 0.625 342 D N -0.195 120.144 120.400 -0.102 0.000 2.326 342 D HA 0.412 5.051 4.640 -0.001 0.000 0.248 342 D C -0.069 176.176 176.300 -0.091 0.000 1.001 342 D CA -0.476 53.477 54.000 -0.078 0.000 0.961 342 D CB 1.559 42.324 40.800 -0.059 0.000 1.183 342 D HN 0.097 nan 8.370 nan 0.000 0.502 343 K N -0.160 120.200 120.400 -0.066 0.000 3.016 343 K HA -0.187 4.133 4.320 -0.001 0.000 0.262 343 K C 1.071 177.622 176.600 -0.082 0.000 1.043 343 K CA 0.552 56.799 56.287 -0.066 0.000 0.761 343 K CB -1.223 31.242 32.500 -0.057 0.000 1.230 343 K HN 0.612 nan 8.250 nan 0.000 0.485 344 G N 0.392 109.142 108.800 -0.083 0.000 2.623 344 G HA2 -0.072 3.888 3.960 -0.001 0.000 0.214 344 G HA3 -0.072 3.888 3.960 -0.001 0.000 0.214 344 G C 0.332 175.158 174.900 -0.123 0.000 1.138 344 G CA 0.475 45.518 45.100 -0.095 0.000 0.794 344 G HN 0.432 nan 8.290 nan 0.000 0.535 345 S N -0.084 115.545 115.700 -0.118 0.000 2.545 345 S HA 0.589 5.058 4.470 -0.001 0.000 0.275 345 S C 0.468 174.997 174.600 -0.118 0.000 1.299 345 S CA 0.473 58.586 58.200 -0.145 0.000 1.048 345 S CB 1.138 64.262 63.200 -0.126 0.000 0.938 345 S HN 1.714 nan 8.310 nan 0.000 0.496 346 G N 1.639 110.364 108.800 -0.126 0.000 2.757 346 G HA2 0.443 4.403 3.960 -0.001 0.000 0.638 346 G HA3 0.443 4.403 3.960 -0.001 0.000 0.638 346 G C -0.033 174.810 174.900 -0.094 0.000 1.344 346 G CA -0.393 44.651 45.100 -0.093 0.000 0.855 346 G HN 2.337 nan 8.290 nan 0.000 0.537 347 G N -1.568 107.194 108.800 -0.063 0.000 2.317 347 G HA2 0.655 4.615 3.960 -0.001 0.000 0.293 347 G HA3 0.655 4.615 3.960 -0.001 0.000 0.293 347 G C -1.482 173.413 174.900 -0.009 0.000 1.287 347 G CA 0.230 45.300 45.100 -0.051 0.000 0.850 347 G HN 1.939 nan 8.290 nan 0.000 0.515 348 I N -0.383 120.179 120.570 -0.013 0.000 2.841 348 I HA 0.530 4.700 4.170 -0.001 0.000 0.298 348 I C -0.476 175.558 176.117 -0.138 0.000 1.304 348 I CA -0.975 60.333 61.300 0.014 0.000 1.019 348 I CB 2.224 40.256 38.000 0.052 0.000 1.282 348 I HN 0.672 nan 8.210 nan 0.000 0.432 349 K N 4.053 124.170 120.400 -0.472 0.000 2.350 349 K HA 0.550 4.870 4.320 -0.001 0.000 0.279 349 K C -0.396 176.132 176.600 -0.119 0.000 1.027 349 K CA -0.092 55.919 56.287 -0.459 0.000 0.969 349 K CB 1.020 32.943 32.500 -0.962 0.000 0.954 349 K HN 0.750 nan 8.250 nan 0.000 0.474 350 G N 1.782 110.583 108.800 0.002 0.000 2.452 350 G HA2 0.510 4.470 3.960 -0.001 0.000 0.324 350 G HA3 0.510 4.470 3.960 -0.001 0.000 0.324 350 G C -0.491 174.522 174.900 0.188 0.000 1.214 350 G CA -0.967 44.197 45.100 0.106 0.000 0.947 350 G HN 0.739 nan 8.290 nan 0.000 0.478 351 G N -0.757 108.166 108.800 0.206 0.000 2.483 351 G HA2 0.526 4.486 3.960 -0.001 0.000 0.248 351 G HA3 0.526 4.486 3.960 -0.001 0.000 0.248 351 G C -1.195 173.891 174.900 0.311 0.000 1.248 351 G CA -0.162 45.071 45.100 0.221 0.000 0.838 351 G HN 0.930 nan 8.290 nan 0.000 0.566 352 F N 1.697 121.674 119.950 0.045 0.000 2.688 352 F HA 0.489 5.015 4.527 -0.001 0.000 0.332 352 F C -1.524 174.211 175.800 -0.109 0.000 1.131 352 F CA -1.082 56.857 58.000 -0.101 0.000 1.113 352 F CB 0.903 39.856 39.000 -0.079 0.000 1.359 352 F HN 0.635 nan 8.300 nan 0.000 0.551 353 V N 5.539 125.076 119.914 -0.628 0.000 3.087 353 V HA 0.559 4.678 4.120 -0.001 0.000 0.306 353 V C -1.492 174.252 176.094 -0.583 0.000 1.187 353 V CA -0.547 61.402 62.300 -0.585 0.000 0.999 353 V CB 2.461 34.193 31.823 -0.152 0.000 1.049 353 V HN 0.848 nan 8.190 nan 0.000 0.431 354 H N 3.091 122.006 119.070 -0.259 0.000 2.467 354 H HA 0.550 5.106 4.556 -0.001 0.000 0.331 354 H C -0.296 175.090 175.328 0.097 0.000 1.120 354 H CA -0.135 55.874 56.048 -0.066 0.000 1.270 354 H CB 1.329 31.054 29.762 -0.061 0.000 1.466 354 H HN 0.601 nan 8.280 nan 0.000 0.504 355 Q N 3.222 123.218 119.800 0.326 0.000 2.413 355 Q HA 0.279 4.618 4.340 -0.001 0.000 0.258 355 Q C -0.855 175.303 176.000 0.263 0.000 1.037 355 Q CA -0.853 55.142 55.803 0.321 0.000 0.764 355 Q CB 0.427 29.487 28.738 0.537 0.000 1.217 355 Q HN 0.628 nan 8.270 nan 0.000 0.490 356 R N 3.614 124.227 120.500 0.189 0.000 2.202 356 R HA 0.387 4.727 4.340 -0.001 0.000 0.334 356 R C -0.300 176.073 176.300 0.122 0.000 1.036 356 R CA 0.168 56.352 56.100 0.141 0.000 0.878 356 R CB 0.898 31.253 30.300 0.092 0.000 1.067 356 R HN 0.476 nan 8.270 nan 0.000 0.457 357 M N 0.649 120.325 119.600 0.126 0.000 2.811 357 M HA 0.355 4.835 4.480 -0.001 0.000 0.303 357 M C 1.216 177.557 176.300 0.068 0.000 1.227 357 M CA -0.463 54.897 55.300 0.099 0.000 0.874 357 M CB 1.715 34.385 32.600 0.117 0.000 1.681 357 M HN 0.693 nan 8.290 nan 0.000 0.500 358 A N -0.044 122.805 122.820 0.049 0.000 1.873 358 A HA -0.102 4.218 4.320 -0.001 0.000 0.218 358 A C 1.635 179.238 177.584 0.032 0.000 1.193 358 A CA 2.161 54.218 52.037 0.032 0.000 0.629 358 A CB -0.508 18.505 19.000 0.023 0.000 0.826 358 A HN 0.683 nan 8.150 nan 0.000 0.447 359 S N -1.224 114.497 115.700 0.035 0.000 2.711 359 S HA 0.364 4.834 4.470 -0.001 0.000 0.247 359 S C -0.219 174.408 174.600 0.045 0.000 1.079 359 S CA -0.376 57.844 58.200 0.032 0.000 1.050 359 S CB -0.064 63.148 63.200 0.020 0.000 0.885 359 S HN 0.542 nan 8.310 nan 0.000 0.498 360 K N 1.153 121.594 120.400 0.069 0.000 2.578 360 K HA 0.506 4.826 4.320 -0.001 0.000 0.269 360 K C -2.167 174.522 176.600 0.148 0.000 0.941 360 K CA -0.584 55.764 56.287 0.102 0.000 0.847 360 K CB 1.753 34.306 32.500 0.089 0.000 1.397 360 K HN 0.236 nan 8.250 nan 0.000 0.422 361 I N 1.728 122.408 120.570 0.184 0.000 2.533 361 I HA 0.529 4.698 4.170 -0.001 0.000 0.290 361 I C -0.658 175.584 176.117 0.209 0.000 1.056 361 I CA -0.432 60.988 61.300 0.200 0.000 1.057 361 I CB 1.895 39.991 38.000 0.159 0.000 1.240 361 I HN 0.695 nan 8.210 nan 0.000 0.423 362 G N 6.615 115.523 108.800 0.180 0.000 2.372 362 G HA2 0.575 4.534 3.960 -0.001 0.000 0.323 362 G HA3 0.575 4.534 3.960 -0.001 0.000 0.323 362 G C -0.957 173.858 174.900 -0.142 0.000 1.152 362 G CA -0.673 44.305 45.100 -0.204 0.000 0.906 362 G HN 0.614 nan 8.290 nan 0.000 0.460 363 R N 1.249 121.561 120.500 -0.314 0.000 2.310 363 R HA 0.306 4.646 4.340 -0.001 0.000 0.324 363 R C -1.319 174.721 176.300 -0.433 0.000 0.955 363 R CA -0.512 55.467 56.100 -0.202 0.000 0.830 363 R CB 1.741 32.082 30.300 0.070 0.000 1.154 363 R HN 0.544 nan 8.270 nan 0.000 0.458 364 W N 3.114 124.169 121.300 -0.408 0.000 2.520 364 W HA 0.411 5.070 4.660 -0.001 0.000 0.323 364 W C -0.409 175.905 176.519 -0.341 0.000 1.062 364 W CA -0.207 56.927 57.345 -0.352 0.000 1.215 364 W CB 0.852 30.033 29.460 -0.465 0.000 1.340 364 W HN 0.451 nan 8.180 nan 0.000 0.516 365 Y N 0.945 121.378 120.300 0.222 0.000 2.581 365 Y HA 0.614 5.163 4.550 -0.001 0.000 0.345 365 Y C 0.226 176.240 175.900 0.189 0.000 1.036 365 Y CA -1.344 56.881 58.100 0.209 0.000 1.042 365 Y CB 2.218 40.742 38.460 0.106 0.000 1.289 365 Y HN 0.310 nan 8.280 nan 0.000 0.471 366 S N 1.510 117.407 115.700 0.328 0.000 2.570 366 S HA 0.948 5.417 4.470 -0.001 0.000 0.286 366 S C -1.094 173.626 174.600 0.200 0.000 1.099 366 S CA -1.005 57.349 58.200 0.256 0.000 0.913 366 S CB 2.723 66.011 63.200 0.147 0.000 1.085 366 S HN 0.884 nan 8.310 nan 0.000 0.480 367 R N -0.487 120.135 120.500 0.203 0.000 2.710 367 R HA 0.614 4.954 4.340 -0.001 0.000 0.270 367 R C -0.574 175.801 176.300 0.125 0.000 1.021 367 R CA -0.711 55.457 56.100 0.113 0.000 0.889 367 R CB 0.526 30.824 30.300 -0.004 0.000 1.243 367 R HN 0.769 nan 8.270 nan 0.000 0.464 368 T N -0.303 114.298 114.554 0.078 0.000 2.855 368 T HA 0.033 4.383 4.350 -0.001 0.000 0.322 368 T C 0.977 175.721 174.700 0.073 0.000 1.088 368 T CA -0.302 61.838 62.100 0.066 0.000 1.104 368 T CB 0.434 69.317 68.868 0.025 0.000 0.996 368 T HN 0.598 nan 8.240 nan 0.000 0.549 369 M N 1.193 120.831 119.600 0.062 0.000 2.287 369 M HA 0.210 4.689 4.480 -0.001 0.000 0.266 369 M C 1.431 177.757 176.300 0.042 0.000 1.079 369 M CA 0.779 56.116 55.300 0.061 0.000 1.146 369 M CB -0.498 32.129 32.600 0.045 0.000 1.374 369 M HN 0.807 nan 8.290 nan 0.000 0.435 370 S N -0.044 115.672 115.700 0.026 0.000 2.565 370 S HA 0.143 4.612 4.470 -0.001 0.000 0.274 370 S C 1.007 175.609 174.600 0.003 0.000 1.309 370 S CA -0.332 57.875 58.200 0.011 0.000 1.043 370 S CB 0.715 63.916 63.200 0.001 0.000 0.939 370 S HN 0.332 nan 8.310 nan 0.000 0.504 371 K N 2.313 122.714 120.400 0.001 0.000 2.296 371 K HA 0.015 4.335 4.320 -0.001 0.000 0.200 371 K C 1.140 177.730 176.600 -0.017 0.000 1.048 371 K CA 1.047 57.333 56.287 -0.002 0.000 0.966 371 K CB 0.038 32.541 32.500 0.006 0.000 0.754 371 K HN 0.577 nan 8.250 nan 0.000 0.466 372 T N -0.128 114.411 114.554 -0.025 0.000 2.964 372 T HA 0.135 4.484 4.350 -0.001 0.000 0.249 372 T C 0.205 174.869 174.700 -0.061 0.000 1.000 372 T CA 0.213 62.290 62.100 -0.038 0.000 0.992 372 T CB 0.646 69.496 68.868 -0.029 0.000 1.087 372 T HN -0.028 nan 8.240 nan 0.000 0.489 373 K N 1.226 121.590 120.400 -0.060 0.000 2.340 373 K HA 0.508 4.828 4.320 -0.001 0.000 0.244 373 K C -0.554 175.975 176.600 -0.118 0.000 0.973 373 K CA -0.832 55.402 56.287 -0.088 0.000 0.828 373 K CB 1.939 34.410 32.500 -0.048 0.000 1.226 373 K HN -0.114 nan 8.250 nan 0.000 0.437 374 R N 1.750 122.120 120.500 -0.217 0.000 4.138 374 R HA 0.223 4.562 4.340 -0.001 0.000 0.206 374 R C -0.446 175.820 176.300 -0.056 0.000 1.667 374 R CA 0.023 55.939 56.100 -0.307 0.000 1.481 374 R CB -0.021 29.699 30.300 -0.967 0.000 1.388 374 R HN 0.209 nan 8.270 nan 0.000 0.776 375 M N 0.545 120.148 119.600 0.006 0.000 2.327 375 M HA 0.389 4.868 4.480 -0.001 0.000 0.298 375 M C 0.368 176.703 176.300 0.059 0.000 1.065 375 M CA -0.589 54.748 55.300 0.062 0.000 0.916 375 M CB 1.691 34.318 32.600 0.045 0.000 1.630 375 M HN 0.548 nan 8.290 nan 0.000 0.442 376 G N 2.747 111.591 108.800 0.074 0.000 2.814 376 G HA2 0.007 3.966 3.960 -0.001 0.000 0.677 376 G HA3 0.007 3.966 3.960 -0.001 0.000 0.677 376 G C -1.264 173.676 174.900 0.067 0.000 1.429 376 G CA -0.649 44.486 45.100 0.059 0.000 0.868 376 G HN 0.749 nan 8.290 nan 0.000 0.553 377 M N 0.707 120.333 119.600 0.044 0.000 2.274 377 M HA 0.629 5.108 4.480 -0.001 0.000 0.272 377 M C 0.055 176.355 176.300 -0.001 0.000 1.053 377 M CA 0.509 55.836 55.300 0.045 0.000 0.978 377 M CB 1.621 34.248 32.600 0.045 0.000 1.836 377 M HN 1.777 nan 8.290 nan 0.000 0.484 378 G N 3.111 111.945 108.800 0.057 0.000 2.410 378 G HA2 0.653 4.612 3.960 -0.001 0.000 0.330 378 G HA3 0.653 4.612 3.960 -0.001 0.000 0.330 378 G C -1.941 172.939 174.900 -0.033 0.000 1.142 378 G CA -0.627 44.449 45.100 -0.040 0.000 0.902 378 G HN 0.743 nan 8.290 nan 0.000 0.491 379 L N 0.995 122.088 121.223 -0.216 0.000 2.309 379 L HA 0.727 5.067 4.340 -0.001 0.000 0.282 379 L C -1.251 175.459 176.870 -0.268 0.000 1.036 379 L CA -0.846 53.929 54.840 -0.108 0.000 0.806 379 L CB 0.858 42.845 42.059 -0.120 0.000 1.220 379 L HN 0.536 nan 8.230 nan 0.000 0.429 380 Y N 3.291 123.615 120.300 0.041 0.000 2.602 380 Y HA 0.791 5.340 4.550 -0.001 0.000 0.342 380 Y C -0.619 175.228 175.900 -0.088 0.000 1.029 380 Y CA -0.922 57.172 58.100 -0.010 0.000 1.080 380 Y CB 2.284 40.737 38.460 -0.012 0.000 1.284 380 Y HN 0.404 nan 8.280 nan 0.000 0.485 381 V N 1.795 121.647 119.914 -0.103 0.000 2.969 381 V HA 0.645 4.765 4.120 -0.001 0.000 0.304 381 V C -1.823 174.045 176.094 -0.377 0.000 1.192 381 V CA -0.727 61.244 62.300 -0.549 0.000 0.962 381 V CB 2.213 33.211 31.823 -1.375 0.000 1.045 381 V HN 0.795 nan 8.190 nan 0.000 0.428 382 K N 4.191 124.329 120.400 -0.437 0.000 2.501 382 K HA 0.628 4.948 4.320 -0.001 0.000 0.252 382 K C -2.191 174.151 176.600 -0.430 0.000 0.934 382 K CA -0.524 55.590 56.287 -0.289 0.000 0.797 382 K CB 1.901 34.344 32.500 -0.097 0.000 1.270 382 K HN 0.638 nan 8.250 nan 0.000 0.431 383 Y N 3.220 123.465 120.300 -0.092 0.000 2.328 383 Y HA 0.258 4.808 4.550 -0.001 0.000 0.337 383 Y C 0.304 176.193 175.900 -0.019 0.000 1.008 383 Y CA 0.133 58.203 58.100 -0.050 0.000 1.129 383 Y CB 1.048 39.480 38.460 -0.046 0.000 1.185 383 Y HN 0.801 nan 8.280 nan 0.000 0.476 384 D N 0.671 121.146 120.400 0.126 0.000 3.831 384 D HA -0.138 4.501 4.640 -0.001 0.000 0.276 384 D C 0.587 176.903 176.300 0.026 0.000 2.100 384 D CA 1.725 55.771 54.000 0.077 0.000 1.140 384 D CB -0.698 40.149 40.800 0.079 0.000 0.949 384 D HN 1.077 nan 8.370 nan 0.000 1.144 385 G N -0.080 108.726 108.800 0.010 0.000 2.741 385 G HA2 0.076 4.036 3.960 -0.001 0.000 0.222 385 G HA3 0.076 4.036 3.960 -0.001 0.000 0.222 385 G C -1.046 173.822 174.900 -0.053 0.000 1.364 385 G CA 0.546 45.635 45.100 -0.019 0.000 0.866 385 G HN 0.863 nan 8.290 nan 0.000 0.555 386 D N -0.002 120.351 120.400 -0.078 0.000 2.505 386 D HA 0.607 5.247 4.640 -0.001 0.000 0.250 386 D C -1.344 174.847 176.300 -0.181 0.000 1.164 386 D CA -2.106 51.812 54.000 -0.138 0.000 0.870 386 D CB 1.795 42.557 40.800 -0.064 0.000 1.160 386 D HN 0.011 nan 8.370 nan 0.000 0.549 387 P HA -0.010 nan 4.420 nan 0.000 0.225 387 P C 1.046 178.199 177.300 -0.244 0.000 1.148 387 P CA 0.447 63.283 63.100 -0.440 0.000 0.779 387 P CB 0.156 31.268 31.700 -0.979 0.000 0.780 388 W N 0.210 121.342 121.300 -0.280 0.000 2.436 388 W HA 0.015 4.675 4.660 -0.001 0.000 0.284 388 W C 1.882 178.339 176.519 -0.103 0.000 1.225 388 W CA 1.969 59.223 57.345 -0.153 0.000 1.271 388 W CB -1.671 27.743 29.460 -0.077 0.000 1.114 388 W HN 0.148 nan 8.180 nan 0.000 0.559 389 T N -4.763 109.862 114.554 0.118 0.000 2.975 389 T HA 0.112 4.461 4.350 -0.001 0.000 0.261 389 T C -0.210 174.496 174.700 0.010 0.000 0.984 389 T CA -0.207 61.930 62.100 0.061 0.000 0.911 389 T CB 0.037 68.946 68.868 0.069 0.000 1.127 389 T HN -0.336 nan 8.240 nan 0.000 0.514 390 D N 2.814 123.200 120.400 -0.022 0.000 2.336 390 D HA 0.334 4.974 4.640 -0.001 0.000 0.249 390 D C 1.221 177.488 176.300 -0.056 0.000 1.213 390 D CA 0.135 54.108 54.000 -0.045 0.000 0.870 390 D CB 1.450 42.209 40.800 -0.068 0.000 1.076 390 D HN 0.387 nan 8.370 nan 0.000 0.483 391 S N 1.548 117.223 115.700 -0.043 0.000 2.528 391 S HA -0.028 4.441 4.470 -0.001 0.000 0.219 391 S C 0.594 175.151 174.600 -0.073 0.000 0.985 391 S CA -0.396 57.775 58.200 -0.048 0.000 0.914 391 S CB 0.136 63.320 63.200 -0.027 0.000 0.776 391 S HN 0.281 nan 8.310 nan 0.000 0.526 392 D N 3.004 123.363 120.400 -0.068 0.000 2.548 392 D HA 0.319 4.959 4.640 -0.001 0.000 0.231 392 D C 0.364 176.601 176.300 -0.104 0.000 1.142 392 D CA 0.713 54.670 54.000 -0.072 0.000 0.866 392 D CB 0.653 41.421 40.800 -0.054 0.000 1.190 392 D HN 0.506 nan 8.370 nan 0.000 0.469 393 A N 2.496 125.255 122.820 -0.101 0.000 2.477 393 A HA 0.196 4.516 4.320 -0.001 0.000 0.246 393 A C -0.033 177.492 177.584 -0.099 0.000 1.078 393 A CA -0.497 51.465 52.037 -0.124 0.000 0.770 393 A CB 0.182 19.123 19.000 -0.098 0.000 1.011 393 A HN 0.395 nan 8.150 nan 0.000 0.494 394 L N 1.698 122.845 121.223 -0.128 0.000 2.456 394 L HA 0.313 4.652 4.340 -0.001 0.000 0.272 394 L C 1.087 177.991 176.870 0.057 0.000 1.189 394 L CA 0.488 55.289 54.840 -0.064 0.000 0.846 394 L CB 0.241 42.228 42.059 -0.120 0.000 1.111 394 L HN 0.774 nan 8.230 nan 0.000 0.475 395 A N 4.131 126.972 122.820 0.035 0.000 2.404 395 A HA 0.344 4.663 4.320 -0.001 0.000 0.273 395 A C -0.226 177.383 177.584 0.042 0.000 1.144 395 A CA -0.472 51.583 52.037 0.030 0.000 0.806 395 A CB -0.168 18.823 19.000 -0.016 0.000 1.080 395 A HN 0.624 nan 8.150 nan 0.000 0.509 396 L N 3.875 125.092 121.223 -0.010 0.000 2.433 396 L HA 0.248 4.587 4.340 -0.001 0.000 0.275 396 L C 1.276 178.008 176.870 -0.229 0.000 1.128 396 L CA 1.167 55.812 54.840 -0.325 0.000 0.875 396 L CB 0.696 42.592 42.059 -0.272 0.000 1.171 396 L HN 0.728 nan 8.230 nan 0.000 0.463 397 S N 3.218 118.763 115.700 -0.258 0.000 2.460 397 S HA 0.523 4.992 4.470 -0.001 0.000 0.226 397 S C 0.607 175.179 174.600 -0.047 0.000 1.057 397 S CA 0.422 58.584 58.200 -0.064 0.000 0.948 397 S CB -0.087 63.165 63.200 0.087 0.000 0.822 397 S HN 1.034 nan 8.310 nan 0.000 0.512 398 G N -0.151 108.569 108.800 -0.133 0.000 2.466 398 G HA2 0.453 4.413 3.960 -0.001 0.000 0.291 398 G HA3 0.453 4.413 3.960 -0.001 0.000 0.291 398 G C -1.879 172.936 174.900 -0.143 0.000 1.460 398 G CA -0.476 44.569 45.100 -0.093 0.000 0.791 398 G HN 0.234 nan 8.290 nan 0.000 0.505 399 V N 1.816 121.681 119.914 -0.081 0.000 2.368 399 V HA 0.254 4.374 4.120 -0.001 0.000 0.266 399 V C 1.138 177.174 176.094 -0.098 0.000 1.045 399 V CA -0.025 62.227 62.300 -0.080 0.000 0.899 399 V CB 0.962 32.768 31.823 -0.029 0.000 1.006 399 V HN 0.777 nan 8.190 nan 0.000 0.470 400 M N 4.007 123.483 119.600 -0.207 0.000 2.394 400 M HA 0.160 4.640 4.480 -0.001 0.000 0.266 400 M C -0.056 176.192 176.300 -0.086 0.000 1.098 400 M CA 1.078 56.156 55.300 -0.370 0.000 1.149 400 M CB 0.514 32.651 32.600 -0.772 0.000 1.369 400 M HN 0.441 nan 8.290 nan 0.000 0.450 401 V N 0.759 120.647 119.914 -0.044 0.000 2.612 401 V HA 0.216 4.336 4.120 -0.001 0.000 0.301 401 V C -0.109 175.990 176.094 0.010 0.000 1.059 401 V CA -1.153 61.155 62.300 0.014 0.000 0.886 401 V CB 1.709 33.559 31.823 0.045 0.000 1.007 401 V HN 0.365 nan 8.190 nan 0.000 0.426 402 S N 4.620 120.323 115.700 0.005 0.000 2.584 402 S HA 0.201 4.671 4.470 -0.001 0.000 0.270 402 S C 1.198 175.810 174.600 0.019 0.000 1.346 402 S CA -0.074 58.130 58.200 0.007 0.000 1.018 402 S CB 0.743 63.941 63.200 -0.004 0.000 0.899 402 S HN 0.787 nan 8.310 nan 0.000 0.542 403 M N 0.976 120.588 119.600 0.020 0.000 2.331 403 M HA -0.110 4.370 4.480 -0.001 0.000 0.260 403 M C 1.203 177.520 176.300 0.028 0.000 1.072 403 M CA 1.753 57.068 55.300 0.026 0.000 1.065 403 M CB -0.794 31.819 32.600 0.021 0.000 1.392 403 M HN 0.846 nan 8.290 nan 0.000 0.427 404 E N -0.075 120.139 120.200 0.022 0.000 2.479 404 E HA 0.090 4.440 4.350 -0.001 0.000 0.193 404 E C -0.068 176.549 176.600 0.028 0.000 1.049 404 E CA 0.213 56.626 56.400 0.022 0.000 0.870 404 E CB 0.195 29.902 29.700 0.012 0.000 0.944 404 E HN 0.435 nan 8.360 nan 0.000 0.492 405 E N 0.793 121.014 120.200 0.034 0.000 2.235 405 E HA 0.298 4.647 4.350 -0.001 0.000 0.265 405 E C -2.460 174.188 176.600 0.080 0.000 0.940 405 E CA -2.493 53.934 56.400 0.043 0.000 0.819 405 E CB 1.301 31.019 29.700 0.030 0.000 1.206 405 E HN -0.087 nan 8.360 nan 0.000 0.409 406 P HA 0.222 nan 4.420 nan 0.000 0.280 406 P C -0.478 176.976 177.300 0.258 0.000 1.244 406 P CA -0.420 62.805 63.100 0.209 0.000 0.784 406 P CB 0.815 32.603 31.700 0.147 0.000 0.913 407 G N 2.560 111.574 108.800 0.356 0.000 2.938 407 G HA2 0.414 4.374 3.960 -0.001 0.000 0.308 407 G HA3 0.414 4.374 3.960 -0.001 0.000 0.308 407 G C -0.932 174.207 174.900 0.399 0.000 1.422 407 G CA -0.393 44.890 45.100 0.306 0.000 1.071 407 G HN 0.337 nan 8.290 nan 0.000 0.530 408 W N 0.885 122.249 121.300 0.106 0.000 2.055 408 W HA 0.518 5.177 4.660 -0.000 0.000 0.644 408 W C 0.321 177.030 176.519 0.317 0.000 1.508 408 W CA -0.899 56.547 57.345 0.168 0.000 0.956 408 W CB -0.587 28.916 29.460 0.073 0.000 3.478 408 W HN 0.306 nan 8.180 nan 0.000 0.744 409 Y N 1.644 122.199 120.300 0.425 0.000 2.652 409 Y HA 0.232 4.782 4.550 -0.001 0.000 0.344 409 Y C 0.792 176.890 175.900 0.330 0.000 1.254 409 Y CA -0.625 57.678 58.100 0.338 0.000 1.480 409 Y CB -0.383 38.296 38.460 0.364 0.000 1.345 409 Y HN 0.038 nan 8.280 nan 0.000 0.617 410 S N 2.848 118.793 115.700 0.410 0.000 2.569 410 S HA 0.904 5.374 4.470 -0.001 0.000 0.280 410 S C -1.175 173.624 174.600 0.332 0.000 1.111 410 S CA -0.897 57.465 58.200 0.270 0.000 0.887 410 S CB 2.222 65.512 63.200 0.151 0.000 1.095 410 S HN 0.504 nan 8.310 nan 0.000 0.476 411 F N -1.575 118.548 119.950 0.287 0.000 2.711 411 F HA 0.956 5.483 4.527 -0.001 0.000 0.313 411 F C -0.179 175.811 175.800 0.317 0.000 1.141 411 F CA -0.955 57.214 58.000 0.281 0.000 0.941 411 F CB 0.922 40.110 39.000 0.314 0.000 1.349 411 F HN 0.899 nan 8.300 nan 0.000 0.464 412 G N 0.218 109.328 108.800 0.517 0.000 2.473 412 G HA2 0.774 4.734 3.960 -0.001 0.000 0.321 412 G HA3 0.774 4.734 3.960 -0.001 0.000 0.321 412 G C -1.870 173.392 174.900 0.603 0.000 1.200 412 G CA -0.927 44.395 45.100 0.369 0.000 0.963 412 G HN 1.199 nan 8.290 nan 0.000 0.483 413 F N -1.728 118.380 119.950 0.264 0.000 2.817 413 F HA 0.772 5.299 4.527 -0.001 0.000 0.317 413 F C -1.181 174.718 175.800 0.166 0.000 1.168 413 F CA -1.338 56.814 58.000 0.253 0.000 0.911 413 F CB 1.389 40.601 39.000 0.353 0.000 1.337 413 F HN 0.445 nan 8.300 nan 0.000 0.464 414 E N 1.718 122.090 120.200 0.287 0.000 2.275 414 E HA 0.551 4.901 4.350 -0.001 0.000 0.270 414 E C -1.349 175.382 176.600 0.218 0.000 0.882 414 E CA -0.791 55.669 56.400 0.101 0.000 0.758 414 E CB 3.193 32.961 29.700 0.113 0.000 1.195 414 E HN 0.537 nan 8.360 nan 0.000 0.419 415 I N 2.167 122.802 120.570 0.109 0.000 2.385 415 I HA 0.247 4.417 4.170 -0.001 0.000 0.294 415 I C -0.080 176.078 176.117 0.069 0.000 0.988 415 I CA -0.941 60.441 61.300 0.137 0.000 1.265 415 I CB 0.846 38.909 38.000 0.106 0.000 1.388 415 I HN 0.121 nan 8.210 nan 0.000 0.480 416 K N 4.298 124.738 120.400 0.068 0.000 2.250 416 K HA 0.208 4.527 4.320 -0.001 0.000 0.280 416 K C -0.448 176.165 176.600 0.021 0.000 1.098 416 K CA -0.317 55.992 56.287 0.037 0.000 0.916 416 K CB -0.002 32.515 32.500 0.028 0.000 1.209 416 K HN 0.369 nan 8.250 nan 0.000 0.461 417 D N 1.387 121.793 120.400 0.010 0.000 2.414 417 D HA 0.100 4.739 4.640 -0.001 0.000 0.251 417 D C 0.917 177.218 176.300 0.003 0.000 1.252 417 D CA -0.095 53.906 54.000 0.002 0.000 0.999 417 D CB 0.948 41.744 40.800 -0.007 0.000 1.093 417 D HN 0.233 nan 8.370 nan 0.000 0.515 418 K N -0.231 120.170 120.400 0.000 0.000 2.074 418 K HA -0.147 4.172 4.320 -0.001 0.000 0.209 418 K C 1.068 177.669 176.600 0.002 0.000 1.048 418 K CA 1.497 57.785 56.287 0.000 0.000 0.926 418 K CB 0.098 32.597 32.500 -0.002 0.000 0.713 418 K HN 0.326 nan 8.250 nan 0.000 0.444 419 K N -1.215 119.186 120.400 0.001 0.000 2.477 419 K HA 0.117 4.437 4.320 -0.001 0.000 0.208 419 K C -0.068 176.534 176.600 0.004 0.000 1.117 419 K CA -0.044 56.245 56.287 0.002 0.000 1.039 419 K CB 1.132 33.632 32.500 -0.000 0.000 0.937 419 K HN 0.240 nan 8.250 nan 0.000 0.570 420 c N -1.063 117.540 118.600 0.005 0.000 3.318 420 c HA 0.579 5.149 4.570 -0.001 0.000 0.322 420 c C -1.699 172.395 174.090 0.007 0.000 1.398 420 c CA -1.261 55.072 56.329 0.007 0.000 1.339 420 c CB 1.520 44.034 42.510 0.006 0.000 1.668 420 c HN 0.010 nan 8.230 nan 0.000 0.462 421 D N 0.791 121.198 120.400 0.010 0.000 2.192 421 D HA 0.584 5.224 4.640 -0.001 0.000 0.246 421 D C -0.698 175.592 176.300 -0.016 0.000 1.042 421 D CA -0.159 53.847 54.000 0.011 0.000 0.847 421 D CB 2.078 42.898 40.800 0.032 0.000 1.186 421 D HN 0.531 nan 8.370 nan 0.000 0.461 422 V N 4.398 124.285 119.914 -0.044 0.000 2.328 422 V HA 0.296 4.416 4.120 -0.001 0.000 0.278 422 V C -2.108 173.867 176.094 -0.198 0.000 1.021 422 V CA -1.583 60.643 62.300 -0.124 0.000 0.838 422 V CB 1.302 33.040 31.823 -0.141 0.000 0.999 422 V HN 0.382 nan 8.190 nan 0.000 0.447 423 P HA 0.300 nan 4.420 nan 0.000 0.271 423 P C -0.725 176.260 177.300 -0.524 0.000 1.216 423 P CA -0.081 62.861 63.100 -0.263 0.000 0.771 423 P CB 1.004 32.640 31.700 -0.106 0.000 0.864 424 c N 3.604 121.895 118.600 -0.516 0.000 3.086 424 c HA 0.573 5.142 4.570 -0.001 0.000 0.311 424 c C -0.398 173.503 174.090 -0.314 0.000 1.260 424 c CA -0.529 55.433 56.329 -0.611 0.000 1.426 424 c CB 1.784 43.577 42.510 -1.196 0.000 1.826 424 c HN 0.445 nan 8.230 nan 0.000 0.474 425 I N 2.197 122.765 120.570 -0.003 0.000 2.465 425 I HA 0.552 4.722 4.170 -0.001 0.000 0.291 425 I C 0.563 176.678 176.117 -0.004 0.000 1.014 425 I CA 0.302 61.618 61.300 0.026 0.000 1.093 425 I CB 1.260 39.315 38.000 0.091 0.000 1.267 425 I HN 0.903 nan 8.210 nan 0.000 0.431 426 G N 6.241 114.801 108.800 -0.401 0.000 2.434 426 G HA2 0.803 4.763 3.960 -0.001 0.000 0.330 426 G HA3 0.803 4.763 3.960 -0.001 0.000 0.330 426 G C -0.873 173.684 174.900 -0.572 0.000 1.155 426 G CA -0.431 44.304 45.100 -0.608 0.000 0.917 426 G HN 0.469 nan 8.290 nan 0.000 0.493 427 I N 0.324 120.850 120.570 -0.073 0.000 2.512 427 I HA 0.223 4.392 4.170 -0.001 0.000 0.287 427 I C -0.086 176.178 176.117 0.244 0.000 1.069 427 I CA -0.592 60.775 61.300 0.110 0.000 1.056 427 I CB 2.445 40.525 38.000 0.133 0.000 1.229 427 I HN 0.533 nan 8.210 nan 0.000 0.429 428 E N 7.458 127.865 120.200 0.344 0.000 2.324 428 E HA 0.311 4.660 4.350 -0.001 0.000 0.271 428 E C -1.001 175.698 176.600 0.165 0.000 1.028 428 E CA -0.153 56.420 56.400 0.288 0.000 0.890 428 E CB 0.756 30.664 29.700 0.347 0.000 1.004 428 E HN 0.534 nan 8.360 nan 0.000 0.431 429 M N 5.188 124.792 119.600 0.006 0.000 1.998 429 M HA 0.215 4.695 4.480 -0.001 0.000 0.289 429 M C -1.072 174.954 176.300 -0.456 0.000 0.886 429 M CA -0.730 54.502 55.300 -0.113 0.000 0.853 429 M CB 1.603 34.172 32.600 -0.051 0.000 1.462 429 M HN 0.208 nan 8.290 nan 0.000 0.375 430 V N 2.915 122.404 119.914 -0.709 0.000 2.555 430 V HA 0.076 4.196 4.120 -0.001 0.000 0.286 430 V C 0.494 176.033 176.094 -0.925 0.000 1.044 430 V CA -0.290 61.370 62.300 -1.068 0.000 1.026 430 V CB 0.373 31.043 31.823 -1.921 0.000 0.981 430 V HN 0.578 nan 8.190 nan 0.000 0.480 431 H N 3.234 121.963 119.070 -0.567 0.000 2.969 431 H HA 0.255 4.811 4.556 -0.001 0.000 0.269 431 H C -0.561 174.343 175.328 -0.706 0.000 1.223 431 H CA -0.458 55.267 56.048 -0.540 0.000 1.400 431 H CB 0.468 29.913 29.762 -0.527 0.000 1.500 431 H HN 0.595 nan 8.280 nan 0.000 0.486 432 D N 2.047 122.204 120.400 -0.406 0.000 2.349 432 D HA 0.250 4.890 4.640 -0.001 0.000 0.232 432 D C 0.824 177.040 176.300 -0.139 0.000 1.071 432 D CA -0.629 53.242 54.000 -0.216 0.000 0.832 432 D CB 0.968 41.790 40.800 0.037 0.000 1.086 432 D HN 0.689 nan 8.370 nan 0.000 0.504 433 G N 2.142 110.834 108.800 -0.179 0.000 3.969 433 G HA2 0.544 4.504 3.960 -0.001 0.000 0.291 433 G HA3 0.544 4.504 3.960 -0.001 0.000 0.291 433 G C 0.634 175.476 174.900 -0.097 0.000 1.016 433 G CA 0.071 45.073 45.100 -0.164 0.000 0.819 433 G HN 0.879 nan 8.290 nan 0.000 0.493 434 G N 1.021 109.798 108.800 -0.038 0.000 2.757 434 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.638 434 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.638 434 G C 0.760 175.619 174.900 -0.068 0.000 1.344 434 G CA 0.014 45.090 45.100 -0.040 0.000 0.855 434 G HN 0.810 nan 8.290 nan 0.000 0.537 435 K N -0.478 119.887 120.400 -0.059 0.000 2.486 435 K HA 0.148 4.467 4.320 -0.001 0.000 0.194 435 K C 1.185 177.773 176.600 -0.019 0.000 1.033 435 K CA 1.609 57.862 56.287 -0.057 0.000 1.004 435 K CB 0.234 32.705 32.500 -0.049 0.000 0.798 435 K HN 0.347 nan 8.250 nan 0.000 0.495 436 E N 0.990 121.181 120.200 -0.015 0.000 2.489 436 E HA 0.036 4.385 4.350 -0.001 0.000 0.193 436 E C 0.243 176.870 176.600 0.044 0.000 1.057 436 E CA 0.367 56.777 56.400 0.017 0.000 0.866 436 E CB 0.709 30.414 29.700 0.009 0.000 0.916 436 E HN 0.327 nan 8.360 nan 0.000 0.500 437 T N -0.822 113.729 114.554 -0.004 0.000 2.654 437 T HA 0.335 4.685 4.350 -0.001 0.000 0.289 437 T C -1.123 173.496 174.700 -0.136 0.000 1.062 437 T CA -0.976 61.108 62.100 -0.026 0.000 1.041 437 T CB 0.566 69.338 68.868 -0.161 0.000 1.417 437 T HN 0.166 nan 8.240 nan 0.000 0.510 438 W N 1.572 122.589 121.300 -0.472 0.000 2.112 438 W HA 0.435 5.094 4.660 -0.001 0.000 0.349 438 W C -0.478 175.917 176.519 -0.206 0.000 1.289 438 W CA -0.349 56.676 57.345 -0.534 0.000 1.256 438 W CB -0.352 28.486 29.460 -1.037 0.000 1.148 438 W HN 0.631 nan 8.180 nan 0.000 0.590 439 H N 1.260 120.314 119.070 -0.028 0.000 3.108 439 H HA 0.330 4.885 4.556 -0.001 0.000 0.329 439 H C -1.213 174.148 175.328 0.055 0.000 0.978 439 H CA 0.012 55.986 56.048 -0.123 0.000 1.413 439 H CB 1.970 31.650 29.762 -0.138 0.000 1.670 439 H HN 0.517 nan 8.280 nan 0.000 0.512 440 S N 2.641 118.281 115.700 -0.100 0.000 2.880 440 S HA 0.892 5.362 4.470 -0.001 0.000 0.308 440 S C -1.606 172.943 174.600 -0.085 0.000 1.195 440 S CA 0.057 58.278 58.200 0.035 0.000 0.866 440 S CB 1.757 65.078 63.200 0.201 0.000 1.254 440 S HN 0.797 nan 8.310 nan 0.000 0.571 441 A N 0.168 123.048 122.820 0.099 0.000 2.574 441 A HA 0.868 5.188 4.320 -0.001 0.000 0.297 441 A C -0.493 177.175 177.584 0.140 0.000 1.062 441 A CA -0.080 51.895 52.037 -0.102 0.000 0.686 441 A CB 1.006 19.922 19.000 -0.141 0.000 1.285 441 A HN 1.320 nan 8.150 nan 0.000 0.403 442 A N 0.364 123.188 122.820 0.007 0.000 2.257 442 A HA 0.836 5.156 4.320 -0.001 0.000 0.289 442 A C 0.128 177.797 177.584 0.141 0.000 1.095 442 A CA -0.219 51.910 52.037 0.153 0.000 0.836 442 A CB 0.454 19.538 19.000 0.140 0.000 1.111 442 A HN 1.015 nan 8.150 nan 0.000 0.497 443 T N 0.886 115.545 114.554 0.176 0.000 2.890 443 T HA 0.597 4.947 4.350 -0.001 0.000 0.295 443 T C -0.366 174.411 174.700 0.130 0.000 0.993 443 T CA 0.153 62.372 62.100 0.198 0.000 0.979 443 T CB 1.190 70.204 68.868 0.244 0.000 0.967 443 T HN 1.086 nan 8.240 nan 0.000 0.441 444 A N 3.613 126.524 122.820 0.151 0.000 2.312 444 A HA 0.864 5.184 4.320 -0.001 0.000 0.326 444 A C -0.596 177.088 177.584 0.167 0.000 1.172 444 A CA -0.593 51.529 52.037 0.142 0.000 0.821 444 A CB 0.252 19.373 19.000 0.201 0.000 1.166 444 A HN 0.769 nan 8.150 nan 0.000 0.493 445 I N 1.644 122.268 120.570 0.090 0.000 2.436 445 I HA 0.367 4.537 4.170 -0.001 0.000 0.289 445 I C -1.191 174.899 176.117 -0.045 0.000 1.010 445 I CA 0.025 61.399 61.300 0.124 0.000 1.098 445 I CB 1.474 39.567 38.000 0.154 0.000 1.266 445 I HN 0.596 nan 8.210 nan 0.000 0.434 446 Y N 4.432 124.762 120.300 0.049 0.000 2.364 446 Y HA 0.646 5.195 4.550 -0.001 0.000 0.340 446 Y C -0.146 175.666 175.900 -0.147 0.000 0.975 446 Y CA -0.389 57.730 58.100 0.033 0.000 1.089 446 Y CB 1.809 40.363 38.460 0.157 0.000 1.192 446 Y HN 0.499 nan 8.280 nan 0.000 0.454 447 c N 3.123 121.552 118.600 -0.286 0.000 2.889 447 c HA 0.468 5.037 4.570 -0.001 0.000 0.307 447 c C -0.457 172.962 174.090 -1.120 0.000 1.251 447 c CA -1.222 54.651 56.329 -0.760 0.000 1.593 447 c CB 1.693 43.925 42.510 -0.463 0.000 2.104 447 c HN 0.760 nan 8.230 nan 0.000 0.476 448 L N 3.936 124.236 121.223 -1.538 0.000 2.418 448 L HA 0.515 4.854 4.340 -0.001 0.000 0.274 448 L C -0.101 176.491 176.870 -0.464 0.000 1.135 448 L CA 1.059 55.281 54.840 -1.030 0.000 0.870 448 L CB -0.065 41.539 42.059 -0.758 0.000 1.154 448 L HN 0.796 nan 8.230 nan 0.000 0.462 449 M N 4.743 124.188 119.600 -0.259 0.000 2.274 449 M HA 0.671 5.150 4.480 -0.001 0.000 0.272 449 M C 0.062 176.331 176.300 -0.052 0.000 1.053 449 M CA -0.114 55.105 55.300 -0.136 0.000 0.978 449 M CB 1.226 33.746 32.600 -0.134 0.000 1.836 449 M HN 0.806 nan 8.290 nan 0.000 0.484 450 G N 2.876 111.660 108.800 -0.026 0.000 2.645 450 G HA2 -0.143 3.817 3.960 -0.001 0.000 0.246 450 G HA3 -0.143 3.817 3.960 -0.001 0.000 0.246 450 G C -0.488 174.435 174.900 0.038 0.000 1.322 450 G CA 0.015 45.118 45.100 0.005 0.000 0.898 450 G HN 1.731 nan 8.290 nan 0.000 0.573 451 S N -1.055 114.672 115.700 0.045 0.000 2.759 451 S HA 1.035 5.504 4.470 -0.001 0.000 0.310 451 S C 0.929 175.572 174.600 0.070 0.000 1.123 451 S CA 0.670 58.911 58.200 0.068 0.000 0.959 451 S CB 1.670 64.901 63.200 0.052 0.000 1.172 451 S HN 3.031 nan 8.310 nan 0.000 0.539 452 G N 0.188 109.037 108.800 0.082 0.000 2.445 452 G HA2 0.097 4.057 3.960 -0.001 0.000 0.212 452 G HA3 0.097 4.057 3.960 -0.001 0.000 0.212 452 G C -1.436 173.526 174.900 0.104 0.000 1.217 452 G CA -0.120 45.026 45.100 0.076 0.000 1.002 452 G HN 1.211 nan 8.290 nan 0.000 0.574 453 Q N -0.215 119.641 119.800 0.094 0.000 2.387 453 Q HA 0.704 5.043 4.340 -0.001 0.000 0.273 453 Q C -0.041 176.033 176.000 0.123 0.000 1.089 453 Q CA -1.072 54.798 55.803 0.112 0.000 0.824 453 Q CB 2.461 31.250 28.738 0.085 0.000 1.367 453 Q HN 1.241 nan 8.270 nan 0.000 0.443 454 L N 1.927 123.239 121.223 0.149 0.000 2.559 454 L HA -0.123 4.216 4.340 -0.001 0.000 0.274 454 L C 0.059 177.024 176.870 0.160 0.000 1.205 454 L CA -0.022 54.922 54.840 0.173 0.000 0.907 454 L CB 0.288 42.451 42.059 0.172 0.000 1.153 454 L HN 0.605 nan 8.230 nan 0.000 0.490 455 L N 5.116 126.451 121.223 0.188 0.000 2.388 455 L HA 0.239 4.579 4.340 -0.001 0.000 0.209 455 L C -0.180 176.886 176.870 0.327 0.000 1.061 455 L CA 0.748 55.692 54.840 0.173 0.000 0.834 455 L CB -0.294 41.805 42.059 0.067 0.000 1.029 455 L HN 0.613 nan 8.230 nan 0.000 0.473 456 W N 1.200 122.581 121.300 0.136 0.000 3.032 456 W HA 0.309 4.969 4.660 -0.001 0.000 0.335 456 W C -0.323 176.320 176.519 0.207 0.000 1.154 456 W CA -1.686 55.737 57.345 0.129 0.000 1.204 456 W CB 1.148 30.660 29.460 0.086 0.000 1.416 456 W HN 0.048 nan 8.180 nan 0.000 0.521 457 D N 0.721 121.194 120.400 0.122 0.000 2.451 457 D HA 0.457 5.097 4.640 -0.001 0.000 0.259 457 D C -0.754 175.543 176.300 -0.006 0.000 1.201 457 D CA -0.175 53.868 54.000 0.072 0.000 1.028 457 D CB 1.346 42.131 40.800 -0.025 0.000 1.095 457 D HN 0.100 nan 8.370 nan 0.000 0.539 458 T N -0.108 114.485 114.554 0.065 0.000 2.824 458 T HA 0.461 4.810 4.350 -0.001 0.000 0.282 458 T C 0.008 174.697 174.700 -0.018 0.000 0.993 458 T CA -0.770 61.346 62.100 0.026 0.000 0.967 458 T CB 1.373 70.332 68.868 0.153 0.000 0.960 458 T HN 0.465 nan 8.240 nan 0.000 0.441 459 V N 0.951 120.827 119.914 -0.063 0.000 2.994 459 V HA 0.732 4.851 4.120 -0.001 0.000 0.318 459 V C 1.193 177.286 176.094 -0.002 0.000 1.085 459 V CA -0.365 61.914 62.300 -0.036 0.000 0.998 459 V CB 1.353 33.136 31.823 -0.066 0.000 1.063 459 V HN 0.932 nan 8.190 nan 0.000 0.447 460 T N -1.979 112.593 114.554 0.030 0.000 3.009 460 T HA 0.321 4.670 4.350 -0.001 0.000 0.258 460 T C 1.622 176.350 174.700 0.047 0.000 1.063 460 T CA 1.368 63.513 62.100 0.075 0.000 1.139 460 T CB -0.053 68.926 68.868 0.185 0.000 0.890 460 T HN 2.480 nan 8.240 nan 0.000 0.471 461 G N 0.662 109.475 108.800 0.023 0.000 2.176 461 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.253 461 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.253 461 G C 0.075 174.971 174.900 -0.007 0.000 0.979 461 G CA 0.022 45.116 45.100 -0.009 0.000 0.641 461 G HN 0.757 nan 8.290 nan 0.000 0.530 462 V N 1.693 121.626 119.914 0.031 0.000 2.432 462 V HA 0.506 4.626 4.120 -0.001 0.000 0.275 462 V C 0.022 176.128 176.094 0.019 0.000 1.043 462 V CA -0.354 61.949 62.300 0.005 0.000 0.925 462 V CB 1.766 33.554 31.823 -0.060 0.000 0.985 462 V HN 0.359 nan 8.190 nan 0.000 0.466 463 D N 4.732 125.139 120.400 0.012 0.000 2.329 463 D HA 0.302 4.942 4.640 -0.001 0.000 0.232 463 D C 0.753 177.080 176.300 0.045 0.000 1.088 463 D CA -0.379 53.632 54.000 0.018 0.000 0.835 463 D CB 1.554 42.363 40.800 0.015 0.000 1.078 463 D HN 0.472 nan 8.370 nan 0.000 0.495 464 M N 2.647 122.252 119.600 0.009 0.000 2.557 464 M HA -0.013 4.466 4.480 -0.001 0.000 0.259 464 M C 1.724 178.068 176.300 0.073 0.000 1.086 464 M CA 0.384 55.689 55.300 0.008 0.000 1.096 464 M CB 0.150 32.589 32.600 -0.269 0.000 1.424 464 M HN 0.485 nan 8.290 nan 0.000 0.488 465 A N 0.595 123.445 122.820 0.049 0.000 2.066 465 A HA 0.117 4.437 4.320 -0.001 0.000 0.218 465 A C 1.255 178.895 177.584 0.094 0.000 1.157 465 A CA 0.505 52.579 52.037 0.062 0.000 0.670 465 A CB -0.268 18.751 19.000 0.032 0.000 0.804 465 A HN 0.353 nan 8.150 nan 0.000 0.453 466 L N 0.000 121.283 121.223 0.099 0.000 2.949 466 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 466 L CA 0.000 54.887 54.840 0.079 0.000 0.813 466 L CB 0.000 42.089 42.059 0.049 0.000 0.961 466 L HN 0.000 nan 8.230 nan 0.000 0.502