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 3k3a_1_L 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 0.000 177.191 177.300 -0.182 0.000 1.155 78 P CA 0.000 63.042 63.100 -0.097 0.000 0.800 78 P CB 0.000 31.653 31.700 -0.078 0.000 0.726 79 E N -0.179 119.922 120.200 -0.164 0.000 2.410 79 E HA 0.362 4.712 4.350 0.000 0.000 0.269 79 E C -0.785 175.725 176.600 -0.150 0.000 0.937 79 E CA -0.376 55.883 56.400 -0.234 0.000 0.793 79 E CB 1.202 30.859 29.700 -0.071 0.000 1.314 79 E HN 0.405 nan 8.360 nan 0.000 0.447 80 W N 0.520 121.840 121.300 0.034 0.000 2.148 80 W HA 0.147 4.807 4.660 0.000 0.000 0.347 80 W C 1.163 177.637 176.519 -0.074 0.000 1.288 80 W CA 0.087 57.395 57.345 -0.062 0.000 1.252 80 W CB 0.340 29.704 29.460 -0.160 0.000 1.156 80 W HN 0.143 nan 8.180 nan 0.000 0.580 81 T N 1.723 116.337 114.554 0.100 0.000 2.929 81 T HA 0.526 4.876 4.350 0.000 0.000 0.284 81 T C -1.343 173.182 174.700 -0.292 0.000 1.014 81 T CA -0.333 61.783 62.100 0.026 0.000 1.051 81 T CB 0.424 69.326 68.868 0.058 0.000 1.028 81 T HN 0.266 nan 8.240 nan 0.000 0.485 82 Y N 2.070 122.342 120.300 -0.048 0.000 2.553 82 Y HA 0.483 5.033 4.550 0.000 0.000 0.347 82 Y C -2.013 173.750 175.900 -0.228 0.000 1.019 82 Y CA -2.352 55.637 58.100 -0.185 0.000 1.032 82 Y CB 1.685 40.063 38.460 -0.137 0.000 1.284 82 Y HN 0.507 nan 8.280 nan 0.000 0.466 83 P HA 0.223 nan 4.420 nan 0.000 0.268 83 P C -0.930 176.339 177.300 -0.052 0.000 1.204 83 P CA -0.046 62.948 63.100 -0.178 0.000 0.768 83 P CB 1.099 32.606 31.700 -0.322 0.000 0.842 84 R N 1.373 121.872 120.500 -0.003 0.000 2.893 84 R HA 0.550 4.890 4.340 0.000 0.000 0.245 84 R C -0.214 176.096 176.300 0.016 0.000 1.192 84 R CA -1.222 54.882 56.100 0.006 0.000 1.077 84 R CB 0.011 30.320 30.300 0.015 0.000 1.253 84 R HN 0.241 nan 8.270 nan 0.000 0.505 85 L N 1.042 122.274 121.223 0.016 0.000 2.490 85 L HA 0.096 4.436 4.340 0.000 0.000 0.274 85 L C -0.019 176.875 176.870 0.039 0.000 1.201 85 L CA 0.739 55.597 54.840 0.030 0.000 0.869 85 L CB 0.631 42.705 42.059 0.024 0.000 1.123 85 L HN 0.588 nan 8.230 nan 0.000 0.484 86 S N 1.481 117.216 115.700 0.058 0.000 2.579 86 S HA 0.141 4.611 4.470 0.000 0.000 0.275 86 S C 0.126 174.752 174.600 0.042 0.000 1.345 86 S CA -0.854 57.380 58.200 0.056 0.000 1.031 86 S CB 0.355 63.609 63.200 0.092 0.000 0.892 86 S HN 0.700 nan 8.310 nan 0.000 0.529 87 c N 3.477 122.088 118.600 0.018 0.000 2.703 87 c HA 0.223 4.793 4.570 0.000 0.000 0.411 87 c C -1.799 172.306 174.090 0.026 0.000 1.290 87 c CA -1.071 55.263 56.329 0.009 0.000 2.054 87 c CB -1.053 41.446 42.510 -0.018 0.000 2.732 87 c HN 0.605 nan 8.230 nan 0.000 0.650 88 P HA 0.399 nan 4.420 nan 0.000 0.265 88 P C 0.044 177.366 177.300 0.037 0.000 1.193 88 P CA 1.070 64.192 63.100 0.037 0.000 0.765 88 P CB 0.186 31.900 31.700 0.023 0.000 0.823 89 G N 0.265 109.108 108.800 0.072 0.000 2.361 89 G HA2 0.378 4.339 3.960 0.000 0.000 0.299 89 G HA3 0.378 4.339 3.960 0.000 0.000 0.299 89 G C -0.384 174.618 174.900 0.170 0.000 1.544 89 G CA -0.206 44.944 45.100 0.083 0.000 0.860 89 G HN 0.413 nan 8.290 nan 0.000 0.610 90 S N -1.651 114.166 115.700 0.195 0.000 2.893 90 S HA 0.562 5.033 4.470 0.000 0.000 0.258 90 S C 0.285 175.127 174.600 0.403 0.000 1.034 90 S CA 0.621 59.011 58.200 0.317 0.000 1.167 90 S CB 1.020 64.341 63.200 0.203 0.000 1.137 90 S HN 1.295 nan 8.310 nan 0.000 0.650 91 T N 1.322 116.042 114.554 0.276 0.000 2.933 91 T HA 0.657 5.007 4.350 0.000 0.000 0.305 91 T C -1.725 173.073 174.700 0.163 0.000 1.092 91 T CA -0.428 61.833 62.100 0.268 0.000 1.008 91 T CB 0.683 69.675 68.868 0.207 0.000 1.102 91 T HN 0.078 nan 8.240 nan 0.000 0.469 92 F N 3.333 123.134 119.950 -0.248 0.000 2.389 92 F HA 0.568 5.095 4.527 0.001 0.000 0.337 92 F C 0.958 176.766 175.800 0.012 0.000 1.112 92 F CA -0.404 57.463 58.000 -0.221 0.000 1.192 92 F CB 1.075 39.892 39.000 -0.305 0.000 1.185 92 F HN 0.385 nan 8.300 nan 0.000 0.552 93 Q N 1.028 120.915 119.800 0.146 0.000 2.484 93 Q HA 0.256 4.596 4.340 0.000 0.000 0.285 93 Q C -0.869 175.168 176.000 0.061 0.000 1.097 93 Q CA -1.202 54.702 55.803 0.169 0.000 0.802 93 Q CB 2.522 31.285 28.738 0.042 0.000 1.444 93 Q HN 0.525 nan 8.270 nan 0.000 0.429 94 K N 0.327 120.655 120.400 -0.120 0.000 2.416 94 K HA 0.316 4.636 4.320 0.000 0.000 0.283 94 K C 0.080 176.463 176.600 -0.362 0.000 1.037 94 K CA 0.446 56.305 56.287 -0.713 0.000 0.995 94 K CB 0.508 32.780 32.500 -0.381 0.000 0.938 94 K HN 0.688 nan 8.250 nan 0.000 0.475 95 A N 4.791 127.377 122.820 -0.389 0.000 1.969 95 A HA 0.244 4.565 4.320 0.000 0.000 0.205 95 A C -0.226 177.285 177.584 -0.122 0.000 1.364 95 A CA 0.189 52.113 52.037 -0.188 0.000 0.756 95 A CB 0.205 19.116 19.000 -0.149 0.000 0.988 95 A HN 0.604 nan 8.150 nan 0.000 0.490 96 L N -1.431 119.718 121.223 -0.123 0.000 2.612 96 L HA 0.697 5.037 4.340 0.000 0.000 0.256 96 L C -2.100 174.743 176.870 -0.046 0.000 0.949 96 L CA -0.525 54.280 54.840 -0.058 0.000 0.867 96 L CB 2.100 44.143 42.059 -0.027 0.000 1.417 96 L HN 0.271 nan 8.230 nan 0.000 0.414 97 L N 4.710 125.923 121.223 -0.017 0.000 2.356 97 L HA 0.701 5.041 4.340 0.000 0.000 0.277 97 L C -1.465 175.421 176.870 0.026 0.000 0.996 97 L CA -0.267 54.577 54.840 0.007 0.000 0.822 97 L CB 1.651 43.715 42.059 0.007 0.000 1.256 97 L HN 0.477 nan 8.230 nan 0.000 0.413 98 I N 4.300 124.894 120.570 0.041 0.000 2.388 98 I HA 0.276 4.447 4.170 0.000 0.000 0.281 98 I C 0.034 176.217 176.117 0.110 0.000 1.046 98 I CA -0.045 61.303 61.300 0.080 0.000 1.187 98 I CB 0.808 38.860 38.000 0.087 0.000 1.351 98 I HN 0.671 nan 8.210 nan 0.000 0.472 99 S N 8.418 124.164 115.700 0.077 0.000 2.426 99 S HA 0.459 4.929 4.470 0.000 0.000 0.236 99 S C -1.684 172.893 174.600 -0.039 0.000 1.368 99 S CA -1.245 56.992 58.200 0.060 0.000 1.154 99 S CB 0.774 63.989 63.200 0.024 0.000 1.037 99 S HN 0.278 nan 8.310 nan 0.000 0.481 100 P HA 0.004 nan 4.420 nan 0.000 0.225 100 P C 0.782 177.897 177.300 -0.308 0.000 1.156 100 P CA 0.684 63.723 63.100 -0.101 0.000 0.787 100 P CB 0.003 31.571 31.700 -0.220 0.000 0.802 101 H N -0.907 118.080 119.070 -0.138 0.000 2.556 101 H HA 0.176 4.732 4.556 0.001 0.000 0.268 101 H C 1.638 176.771 175.328 -0.326 0.000 0.996 101 H CA 0.403 56.279 56.048 -0.287 0.000 1.157 101 H CB -0.017 29.484 29.762 -0.435 0.000 1.355 101 H HN 0.011 nan 8.280 nan 0.000 0.597 102 R N 0.358 120.610 120.500 -0.414 0.000 2.303 102 R HA -0.085 4.255 4.340 0.000 0.000 0.225 102 R C 0.359 176.251 176.300 -0.679 0.000 1.114 102 R CA 0.630 56.354 56.100 -0.627 0.000 1.007 102 R CB -0.253 29.462 30.300 -0.974 0.000 0.861 102 R HN 0.299 nan 8.270 nan 0.000 0.471 103 F N -2.413 117.497 119.950 -0.066 0.000 2.798 103 F HA 0.323 4.850 4.527 0.001 0.000 0.328 103 F C 1.515 177.263 175.800 -0.087 0.000 1.098 103 F CA -0.541 57.416 58.000 -0.072 0.000 1.172 103 F CB 0.229 39.178 39.000 -0.085 0.000 1.072 103 F HN -0.157 nan 8.300 nan 0.000 0.555 104 G N 0.735 109.537 108.800 0.003 0.000 3.882 104 G HA2 0.289 4.249 3.960 0.000 0.000 0.283 104 G HA3 0.289 4.249 3.960 0.000 0.000 0.283 104 G C -0.188 174.682 174.900 -0.050 0.000 1.283 104 G CA -0.200 44.868 45.100 -0.053 0.000 1.402 104 G HN 0.116 nan 8.290 nan 0.000 0.618 105 E N -0.483 119.720 120.200 0.006 0.000 2.301 105 E HA 0.331 4.681 4.350 0.000 0.000 0.275 105 E C 1.348 177.966 176.600 0.031 0.000 1.030 105 E CA -0.363 56.051 56.400 0.023 0.000 0.852 105 E CB 1.111 30.831 29.700 0.033 0.000 1.060 105 E HN -0.026 nan 8.360 nan 0.000 0.401 106 T N 2.356 116.936 114.554 0.043 0.000 2.653 106 T HA -0.222 4.129 4.350 0.000 0.000 0.267 106 T C 1.294 176.012 174.700 0.031 0.000 1.037 106 T CA 1.508 63.633 62.100 0.042 0.000 1.159 106 T CB -0.063 68.835 68.868 0.051 0.000 0.859 106 T HN 0.342 nan 8.240 nan 0.000 0.449 107 K N 0.796 121.215 120.400 0.032 0.000 2.439 107 K HA 0.121 4.441 4.320 0.000 0.000 0.197 107 K C 1.349 177.965 176.600 0.027 0.000 1.041 107 K CA 0.250 56.553 56.287 0.027 0.000 0.970 107 K CB -0.358 32.158 32.500 0.028 0.000 0.773 107 K HN 0.433 nan 8.250 nan 0.000 0.479 108 G N 0.907 109.726 108.800 0.032 0.000 2.583 108 G HA2 0.186 4.146 3.960 0.000 0.000 0.280 108 G HA3 0.186 4.146 3.960 0.000 0.000 0.280 108 G C -0.027 174.887 174.900 0.022 0.000 1.376 108 G CA -0.477 44.645 45.100 0.037 0.000 1.043 108 G HN 0.097 nan 8.290 nan 0.000 0.538 109 N N -0.433 118.276 118.700 0.016 0.000 2.595 109 N HA 0.229 4.970 4.740 0.000 0.000 0.291 109 N C -0.866 174.634 175.510 -0.017 0.000 1.706 109 N CA -0.168 52.880 53.050 -0.003 0.000 0.867 109 N CB 1.283 39.764 38.487 -0.010 0.000 1.414 109 N HN 0.267 nan 8.380 nan 0.000 0.492 110 S N -0.007 115.689 115.700 -0.006 0.000 2.634 110 S HA 0.798 5.268 4.470 0.000 0.000 0.296 110 S C -0.345 174.247 174.600 -0.013 0.000 1.104 110 S CA -0.680 57.505 58.200 -0.025 0.000 0.920 110 S CB 2.500 65.684 63.200 -0.026 0.000 1.111 110 S HN 0.226 nan 8.310 nan 0.000 0.493 111 A N 2.832 125.634 122.820 -0.029 0.000 3.159 111 A HA 0.569 4.889 4.320 0.000 0.000 0.330 111 A C -2.901 174.657 177.584 -0.043 0.000 1.032 111 A CA -1.519 50.506 52.037 -0.021 0.000 0.841 111 A CB 0.057 19.053 19.000 -0.007 0.000 1.093 111 A HN 0.454 nan 8.150 nan 0.000 0.478 112 P HA 0.229 nan 4.420 nan 0.000 0.271 112 P C -0.231 177.010 177.300 -0.099 0.000 1.218 112 P CA 0.079 63.086 63.100 -0.155 0.000 0.780 112 P CB 1.055 32.535 31.700 -0.366 0.000 0.901 113 L N 3.309 124.478 121.223 -0.091 0.000 2.371 113 L HA 0.292 4.632 4.340 0.000 0.000 0.272 113 L C 0.994 177.914 176.870 0.082 0.000 1.124 113 L CA -0.751 54.082 54.840 -0.011 0.000 0.816 113 L CB 0.296 42.304 42.059 -0.085 0.000 1.129 113 L HN 0.266 nan 8.230 nan 0.000 0.448 114 I N 4.696 125.370 120.570 0.174 0.000 2.436 114 I HA 0.122 4.292 4.170 0.000 0.000 0.289 114 I C 0.078 176.343 176.117 0.247 0.000 1.083 114 I CA 0.133 61.589 61.300 0.259 0.000 1.372 114 I CB 0.386 38.550 38.000 0.274 0.000 1.408 114 I HN 0.452 nan 8.210 nan 0.000 0.516 115 I N 4.998 125.711 120.570 0.239 0.000 3.322 115 I HA 0.754 4.924 4.170 0.000 0.000 0.313 115 I C -0.406 175.819 176.117 0.180 0.000 1.129 115 I CA -0.790 60.607 61.300 0.163 0.000 0.963 115 I CB 1.902 39.929 38.000 0.045 0.000 1.273 115 I HN 0.418 nan 8.210 nan 0.000 0.473 116 R N -0.398 120.179 120.500 0.129 0.000 2.829 116 R HA 0.347 4.688 4.340 0.000 0.000 0.267 116 R C -1.165 175.212 176.300 0.128 0.000 1.051 116 R CA -0.952 55.212 56.100 0.107 0.000 0.927 116 R CB 1.331 31.705 30.300 0.124 0.000 1.292 116 R HN 0.777 nan 8.270 nan 0.000 0.445 117 E N 0.597 120.886 120.200 0.148 0.000 2.199 117 E HA -0.169 4.182 4.350 0.000 0.000 0.208 117 E C -2.419 174.370 176.600 0.315 0.000 1.310 117 E CA 0.453 57.021 56.400 0.280 0.000 0.709 117 E CB -1.061 28.816 29.700 0.294 0.000 1.127 117 E HN 0.220 nan 8.360 nan 0.000 0.354 118 P HA 0.292 nan 4.420 nan 0.000 0.272 118 P C -0.246 177.094 177.300 0.066 0.000 1.240 118 P CA -0.039 63.170 63.100 0.182 0.000 0.791 118 P CB 0.456 32.344 31.700 0.314 0.000 0.978 119 F N -1.961 117.808 119.950 -0.302 0.000 2.746 119 F HA 0.605 5.133 4.527 0.000 0.000 0.311 119 F C -1.867 173.730 175.800 -0.338 0.000 1.135 119 F CA -1.222 56.178 58.000 -1.000 0.000 0.954 119 F CB 0.341 38.861 39.000 -0.800 0.000 1.276 119 F HN 0.050 nan 8.300 nan 0.000 0.440 120 I N 2.408 122.779 120.570 -0.332 0.000 2.562 120 I HA 0.866 5.036 4.170 0.000 0.000 0.301 120 I C -0.382 175.804 176.117 0.116 0.000 1.003 120 I CA -1.078 60.075 61.300 -0.244 0.000 1.127 120 I CB 1.977 39.455 38.000 -0.871 0.000 1.304 120 I HN 0.989 nan 8.210 nan 0.000 0.446 121 A N 4.456 127.490 122.820 0.357 0.000 2.486 121 A HA 0.787 5.108 4.320 0.000 0.000 0.300 121 A C -1.351 176.597 177.584 0.606 0.000 1.048 121 A CA -0.429 51.934 52.037 0.544 0.000 0.696 121 A CB 1.413 20.842 19.000 0.714 0.000 1.278 121 A HN 0.748 nan 8.150 nan 0.000 0.405 122 c N 0.802 119.683 118.600 0.468 0.000 2.561 122 c HA 0.932 5.503 4.570 0.000 0.000 0.319 122 c C 1.066 175.217 174.090 0.103 0.000 1.198 122 c CA -0.048 56.500 56.329 0.365 0.000 1.665 122 c CB 1.394 44.076 42.510 0.287 0.000 2.258 122 c HN 1.200 nan 8.230 nan 0.000 0.493 123 G N 1.256 110.023 108.800 -0.055 0.000 2.887 123 G HA2 0.599 4.559 3.960 0.000 0.000 0.277 123 G HA3 0.599 4.559 3.960 0.000 0.000 0.277 123 G C -2.059 172.681 174.900 -0.266 0.000 1.346 123 G CA -0.699 44.095 45.100 -0.510 0.000 1.058 123 G HN 0.424 nan 8.290 nan 0.000 0.535 124 P HA 0.015 nan 4.420 nan 0.000 0.220 124 P C 1.058 178.315 177.300 -0.072 0.000 1.148 124 P CA 1.332 64.355 63.100 -0.128 0.000 0.803 124 P CB 0.169 31.809 31.700 -0.100 0.000 0.782 125 K N -2.354 118.000 120.400 -0.077 0.000 2.412 125 K HA 0.290 4.610 4.320 0.000 0.000 0.202 125 K C 0.700 177.318 176.600 0.031 0.000 1.102 125 K CA -0.143 56.138 56.287 -0.010 0.000 1.027 125 K CB 0.991 33.492 32.500 0.001 0.000 0.931 125 K HN -0.036 nan 8.250 nan 0.000 0.557 126 E N 0.399 120.638 120.200 0.064 0.000 2.366 126 E HA 0.346 4.696 4.350 0.000 0.000 0.278 126 E C -1.603 175.116 176.600 0.198 0.000 0.923 126 E CA -0.954 55.520 56.400 0.122 0.000 0.761 126 E CB 2.398 32.193 29.700 0.158 0.000 1.231 126 E HN 0.153 nan 8.360 nan 0.000 0.443 127 c N 3.184 121.872 118.600 0.146 0.000 2.319 127 c HA 0.489 5.059 4.570 0.000 0.000 0.323 127 c C -0.308 173.799 174.090 0.028 0.000 1.277 127 c CA -0.683 55.744 56.329 0.164 0.000 1.517 127 c CB 0.429 43.021 42.510 0.137 0.000 2.206 127 c HN 0.508 nan 8.230 nan 0.000 0.486 128 K N 1.730 122.106 120.400 -0.041 0.000 2.164 128 K HA 0.337 4.657 4.320 0.000 0.000 0.258 128 K C -0.455 175.845 176.600 -0.501 0.000 0.951 128 K CA -0.377 55.647 56.287 -0.438 0.000 0.844 128 K CB 1.246 33.173 32.500 -0.955 0.000 1.099 128 K HN 0.808 nan 8.250 nan 0.000 0.435 129 H N 3.823 122.506 119.070 -0.646 0.000 2.623 129 H HA 0.235 4.791 4.556 0.000 0.000 0.299 129 H C -1.087 173.843 175.328 -0.664 0.000 1.052 129 H CA -0.742 55.005 56.048 -0.502 0.000 1.231 129 H CB 0.317 29.902 29.762 -0.295 0.000 1.389 129 H HN 0.338 nan 8.280 nan 0.000 0.469 130 F N 2.969 122.588 119.950 -0.552 0.000 2.403 130 F HA 0.640 5.167 4.527 0.000 0.000 0.326 130 F C 0.292 175.677 175.800 -0.693 0.000 1.081 130 F CA -0.206 57.313 58.000 -0.802 0.000 1.041 130 F CB 1.847 39.967 39.000 -1.467 0.000 1.234 130 F HN 0.619 nan 8.300 nan 0.000 0.503 131 A N 1.420 124.093 122.820 -0.245 0.000 2.601 131 A HA 0.691 5.011 4.320 0.000 0.000 0.291 131 A C -1.924 175.650 177.584 -0.017 0.000 1.075 131 A CA -0.805 51.165 52.037 -0.112 0.000 0.671 131 A CB 1.075 19.963 19.000 -0.187 0.000 1.277 131 A HN 0.674 nan 8.150 nan 0.000 0.417 132 L N 1.864 123.117 121.223 0.050 0.000 2.259 132 L HA 0.436 4.777 4.340 0.000 0.000 0.288 132 L C 0.634 177.491 176.870 -0.021 0.000 1.051 132 L CA -0.284 54.578 54.840 0.037 0.000 0.824 132 L CB 1.238 43.349 42.059 0.086 0.000 1.206 132 L HN 0.801 nan 8.230 nan 0.000 0.429 133 T N 0.687 115.213 114.554 -0.046 0.000 2.913 133 T HA 0.178 4.528 4.350 0.000 0.000 0.287 133 T C 0.938 175.651 174.700 0.021 0.000 1.008 133 T CA -0.284 61.803 62.100 -0.021 0.000 1.067 133 T CB 0.578 69.376 68.868 -0.116 0.000 0.996 133 T HN 0.506 nan 8.240 nan 0.000 0.513 134 H N 2.899 122.085 119.070 0.194 0.000 2.526 134 H HA 0.076 4.632 4.556 0.000 0.000 0.274 134 H C -0.255 175.266 175.328 0.323 0.000 0.999 134 H CA 0.139 56.338 56.048 0.252 0.000 1.157 134 H CB -0.036 29.863 29.762 0.228 0.000 1.407 134 H HN 0.818 nan 8.280 nan 0.000 0.568 135 Y N -0.269 120.176 120.300 0.242 0.000 3.568 135 Y HA -0.205 4.345 4.550 0.000 0.000 0.220 135 Y C -0.237 175.741 175.900 0.130 0.000 1.319 135 Y CA 0.265 58.480 58.100 0.193 0.000 1.629 135 Y CB -1.412 37.118 38.460 0.118 0.000 1.515 135 Y HN 0.372 nan 8.280 nan 0.000 0.613 136 A N -0.222 122.777 122.820 0.299 0.000 2.587 136 A HA 1.022 5.342 4.320 0.000 0.000 0.293 136 A C -0.910 176.817 177.584 0.238 0.000 1.087 136 A CA -0.182 52.032 52.037 0.295 0.000 0.692 136 A CB 1.369 20.591 19.000 0.370 0.000 1.291 136 A HN 1.252 nan 8.150 nan 0.000 0.407 137 A N 0.083 123.040 122.820 0.228 0.000 2.479 137 A HA 0.799 5.120 4.320 0.000 0.000 0.296 137 A C -0.864 176.824 177.584 0.174 0.000 1.121 137 A CA -0.517 51.614 52.037 0.155 0.000 0.743 137 A CB 1.562 20.620 19.000 0.097 0.000 1.323 137 A HN 0.832 nan 8.150 nan 0.000 0.415 138 Q N 1.293 121.123 119.800 0.050 0.000 2.333 138 Q HA 0.473 4.814 4.340 0.000 0.000 0.265 138 Q C -2.658 173.317 176.000 -0.042 0.000 0.989 138 Q CA -2.083 53.679 55.803 -0.068 0.000 0.842 138 Q CB 2.051 30.471 28.738 -0.530 0.000 1.262 138 Q HN 0.524 nan 8.270 nan 0.000 0.451 139 P HA 0.400 nan 4.420 nan 0.000 0.282 139 P C -0.680 176.677 177.300 0.095 0.000 1.249 139 P CA 0.034 63.196 63.100 0.104 0.000 0.806 139 P CB 1.805 33.546 31.700 0.069 0.000 0.984 140 G N 0.089 108.918 108.800 0.048 0.000 2.846 140 G HA2 0.538 4.498 3.960 0.000 0.000 0.299 140 G HA3 0.538 4.498 3.960 0.000 0.000 0.299 140 G C -0.199 174.382 174.900 -0.532 0.000 1.242 140 G CA -0.194 44.824 45.100 -0.136 0.000 0.800 140 G HN 0.464 nan 8.290 nan 0.000 0.538 141 G N -1.602 106.896 108.800 -0.505 0.000 3.342 141 G HA2 0.349 4.309 3.960 0.000 0.000 0.252 141 G HA3 0.349 4.309 3.960 0.000 0.000 0.252 141 G C -0.340 174.122 174.900 -0.730 0.000 1.011 141 G CA 0.092 44.779 45.100 -0.688 0.000 0.869 141 G HN 0.333 nan 8.290 nan 0.000 0.514 142 Y N 0.592 120.783 120.300 -0.181 0.000 2.722 142 Y HA 0.361 4.912 4.550 0.000 0.000 0.314 142 Y C 1.075 177.063 175.900 0.147 0.000 1.008 142 Y CA -1.253 56.848 58.100 0.001 0.000 1.294 142 Y CB 0.096 38.596 38.460 0.067 0.000 1.231 142 Y HN 0.077 nan 8.280 nan 0.000 0.558 143 Y N -0.573 119.815 120.300 0.148 0.000 2.352 143 Y HA -0.142 4.408 4.550 0.000 0.000 0.292 143 Y C 1.168 177.122 175.900 0.089 0.000 1.136 143 Y CA -0.136 58.050 58.100 0.144 0.000 1.227 143 Y CB -0.578 37.980 38.460 0.163 0.000 0.991 143 Y HN 0.239 nan 8.280 nan 0.000 0.545 144 N N 0.428 119.257 118.700 0.215 0.000 2.438 144 N HA 0.271 5.011 4.740 0.000 0.000 0.267 144 N C 0.952 176.519 175.510 0.095 0.000 1.222 144 N CA 1.324 54.449 53.050 0.125 0.000 0.930 144 N CB 0.238 38.777 38.487 0.087 0.000 1.083 144 N HN 0.490 nan 8.380 nan 0.000 0.476 145 G N 1.789 110.608 108.800 0.032 0.000 2.179 145 G HA2 -0.287 3.673 3.960 0.000 0.000 0.220 145 G HA3 -0.287 3.673 3.960 0.000 0.000 0.220 145 G C 0.849 175.650 174.900 -0.165 0.000 0.990 145 G CA 0.525 45.621 45.100 -0.008 0.000 0.646 145 G HN 0.731 nan 8.290 nan 0.000 0.517 146 T N -2.202 112.208 114.554 -0.240 0.000 3.081 146 T HA 0.239 4.590 4.350 0.000 0.000 0.255 146 T C 1.850 176.289 174.700 -0.434 0.000 1.113 146 T CA 1.016 62.725 62.100 -0.652 0.000 1.082 146 T CB 0.004 68.752 68.868 -0.200 0.000 0.939 146 T HN 0.325 nan 8.240 nan 0.000 0.506 147 R N 0.967 121.292 120.500 -0.292 0.000 2.299 147 R HA 0.231 4.571 4.340 0.000 0.000 0.197 147 R C 1.462 177.641 176.300 -0.201 0.000 0.971 147 R CA 0.226 56.069 56.100 -0.428 0.000 1.030 147 R CB -0.180 29.882 30.300 -0.397 0.000 0.932 147 R HN 0.537 nan 8.270 nan 0.000 0.477 148 G N -0.200 108.547 108.800 -0.088 0.000 2.588 148 G HA2 0.004 3.964 3.960 0.000 0.000 0.278 148 G HA3 0.004 3.964 3.960 0.000 0.000 0.278 148 G C -0.122 174.869 174.900 0.152 0.000 1.307 148 G CA -0.353 44.761 45.100 0.023 0.000 1.016 148 G HN 0.002 nan 8.290 nan 0.000 0.503 149 D N -1.004 119.459 120.400 0.105 0.000 3.099 149 D HA 0.087 4.728 4.640 0.000 0.000 0.291 149 D C 0.706 177.032 176.300 0.043 0.000 1.209 149 D CA 0.375 54.441 54.000 0.110 0.000 1.032 149 D CB 0.529 41.358 40.800 0.048 0.000 1.324 149 D HN 0.252 nan 8.370 nan 0.000 0.440 150 R N 1.603 122.001 120.500 -0.169 0.000 2.247 150 R HA 0.402 4.742 4.340 0.000 0.000 0.329 150 R C -0.529 175.675 176.300 -0.161 0.000 1.014 150 R CA -0.407 55.417 56.100 -0.458 0.000 0.907 150 R CB 0.701 30.212 30.300 -1.315 0.000 1.146 150 R HN 0.193 nan 8.270 nan 0.000 0.499 151 N N -0.320 118.441 118.700 0.101 0.000 2.701 151 N HA 0.231 4.971 4.740 0.000 0.000 0.290 151 N C -0.183 175.483 175.510 0.261 0.000 1.338 151 N CA -1.153 51.993 53.050 0.160 0.000 0.799 151 N CB 1.120 39.711 38.487 0.174 0.000 1.491 151 N HN 0.079 nan 8.380 nan 0.000 0.540 152 K N -0.485 120.030 120.400 0.192 0.000 2.525 152 K HA 0.244 4.564 4.320 0.000 0.000 0.192 152 K C 0.510 177.213 176.600 0.171 0.000 1.029 152 K CA 0.531 56.921 56.287 0.172 0.000 1.029 152 K CB -0.237 32.327 32.500 0.107 0.000 0.814 152 K HN 0.444 nan 8.250 nan 0.000 0.503 153 L N -0.377 120.972 121.223 0.210 0.000 2.672 153 L HA 0.160 4.500 4.340 0.000 0.000 0.236 153 L C 0.629 177.799 176.870 0.501 0.000 1.092 153 L CA -0.391 54.599 54.840 0.250 0.000 0.887 153 L CB 0.342 42.489 42.059 0.146 0.000 1.168 153 L HN -0.048 nan 8.230 nan 0.000 0.502 154 R N 0.318 121.038 120.500 0.367 0.000 2.583 154 R HA 0.074 4.414 4.340 0.000 0.000 0.274 154 R C -1.027 175.456 176.300 0.306 0.000 0.998 154 R CA 0.714 56.992 56.100 0.295 0.000 1.081 154 R CB 0.035 30.460 30.300 0.209 0.000 0.940 154 R HN 0.049 nan 8.270 nan 0.000 0.413 155 H N 1.704 120.865 119.070 0.151 0.000 2.894 155 H HA 0.310 4.866 4.556 0.000 0.000 0.367 155 H C -1.305 174.024 175.328 0.003 0.000 1.144 155 H CA -0.811 55.312 56.048 0.125 0.000 1.180 155 H CB 1.328 31.236 29.762 0.245 0.000 1.758 155 H HN 0.368 nan 8.280 nan 0.000 0.541 156 L N 4.143 125.421 121.223 0.092 0.000 2.360 156 L HA 0.387 4.728 4.340 0.000 0.000 0.276 156 L C -0.792 176.105 176.870 0.044 0.000 1.121 156 L CA -0.063 54.825 54.840 0.080 0.000 0.845 156 L CB -0.566 41.556 42.059 0.104 0.000 1.143 156 L HN 0.598 nan 8.230 nan 0.000 0.452 157 I N 2.049 122.580 120.570 -0.064 0.000 3.042 157 I HA 0.936 5.107 4.170 0.000 0.000 0.310 157 I C -0.538 175.481 176.117 -0.162 0.000 1.117 157 I CA -0.473 60.660 61.300 -0.278 0.000 1.003 157 I CB 2.252 39.839 38.000 -0.690 0.000 1.228 157 I HN 0.594 nan 8.210 nan 0.000 0.443 158 S N 2.809 118.331 115.700 -0.298 0.000 2.550 158 S HA 0.923 5.393 4.470 0.000 0.000 0.270 158 S C -0.882 173.469 174.600 -0.416 0.000 1.145 158 S CA -0.195 57.736 58.200 -0.449 0.000 0.852 158 S CB 1.568 64.420 63.200 -0.580 0.000 1.119 158 S HN 1.855 nan 8.310 nan 0.000 0.465 159 V N -0.351 119.310 119.914 -0.421 0.000 3.040 159 V HA 0.682 4.802 4.120 0.000 0.000 0.312 159 V C -0.236 175.691 176.094 -0.277 0.000 1.115 159 V CA -1.311 60.815 62.300 -0.290 0.000 0.998 159 V CB 1.555 33.254 31.823 -0.207 0.000 1.042 159 V HN 1.215 nan 8.190 nan 0.000 0.433 160 K N 1.951 122.235 120.400 -0.194 0.000 2.472 160 K HA 0.194 4.514 4.320 0.000 0.000 0.280 160 K C -0.277 176.265 176.600 -0.096 0.000 1.028 160 K CA -0.459 55.744 56.287 -0.141 0.000 1.045 160 K CB 0.577 33.022 32.500 -0.090 0.000 0.902 160 K HN 0.772 nan 8.250 nan 0.000 0.478 161 L N 4.970 126.142 121.223 -0.084 0.000 2.540 161 L HA 0.076 4.416 4.340 0.000 0.000 0.276 161 L C 1.085 177.934 176.870 -0.035 0.000 1.212 161 L CA 2.198 57.003 54.840 -0.058 0.000 0.893 161 L CB 0.294 42.315 42.059 -0.063 0.000 1.138 161 L HN 1.002 nan 8.230 nan 0.000 0.491 162 G N 2.647 111.431 108.800 -0.027 0.000 2.238 162 G HA2 -0.187 3.773 3.960 0.000 0.000 0.217 162 G HA3 -0.187 3.773 3.960 0.000 0.000 0.217 162 G C 0.238 175.132 174.900 -0.010 0.000 0.996 162 G CA -0.064 45.028 45.100 -0.013 0.000 0.632 162 G HN 0.558 nan 8.290 nan 0.000 0.503 163 K N 0.941 121.330 120.400 -0.018 0.000 2.138 163 K HA 0.569 4.889 4.320 0.000 0.000 0.263 163 K C 0.433 177.025 176.600 -0.014 0.000 0.965 163 K CA -0.912 55.355 56.287 -0.034 0.000 0.868 163 K CB 1.607 34.068 32.500 -0.065 0.000 1.083 163 K HN 0.135 nan 8.250 nan 0.000 0.443 164 I N 4.953 125.507 120.570 -0.027 0.000 2.517 164 I HA 0.044 4.214 4.170 0.000 0.000 0.285 164 I C -1.868 174.209 176.117 -0.067 0.000 1.106 164 I CA -2.390 58.904 61.300 -0.011 0.000 1.402 164 I CB 0.206 38.196 38.000 -0.017 0.000 1.399 164 I HN 0.137 nan 8.210 nan 0.000 0.535 165 P HA 0.118 nan 4.420 nan 0.000 0.268 165 P C -0.113 177.100 177.300 -0.145 0.000 1.541 165 P CA -0.103 62.901 63.100 -0.159 0.000 1.093 165 P CB -0.172 31.382 31.700 -0.243 0.000 1.551 166 T N -1.399 113.082 114.554 -0.121 0.000 2.889 166 T HA 0.295 4.646 4.350 0.000 0.000 0.278 166 T C 1.411 176.070 174.700 -0.069 0.000 0.995 166 T CA -0.703 61.340 62.100 -0.095 0.000 0.966 166 T CB 0.309 69.124 68.868 -0.088 0.000 1.237 166 T HN -0.074 nan 8.240 nan 0.000 0.591 167 V N 1.164 121.061 119.914 -0.029 0.000 2.255 167 V HA -0.158 3.962 4.120 0.000 0.000 0.247 167 V C 2.757 178.862 176.094 0.019 0.000 1.051 167 V CA 2.147 64.460 62.300 0.022 0.000 1.018 167 V CB -0.979 30.854 31.823 0.015 0.000 0.641 167 V HN 0.905 nan 8.190 nan 0.000 0.445 168 E N -0.225 119.961 120.200 -0.023 0.000 2.112 168 E HA -0.137 4.214 4.350 0.000 0.000 0.190 168 E C 2.078 178.648 176.600 -0.050 0.000 0.979 168 E CA 0.850 57.230 56.400 -0.034 0.000 0.814 168 E CB -0.220 29.453 29.700 -0.046 0.000 0.762 168 E HN 0.515 nan 8.360 nan 0.000 0.460 169 N N 0.907 119.564 118.700 -0.072 0.000 2.188 169 N HA -0.047 4.693 4.740 0.000 0.000 0.184 169 N C 0.559 175.998 175.510 -0.119 0.000 1.018 169 N CA 0.493 53.486 53.050 -0.094 0.000 0.858 169 N CB -0.096 38.327 38.487 -0.106 0.000 0.989 169 N HN -0.073 nan 8.380 nan 0.000 0.426 170 S N 0.391 116.012 115.700 -0.131 0.000 2.576 170 S HA 0.196 4.666 4.470 0.000 0.000 0.272 170 S C 0.386 174.894 174.600 -0.153 0.000 1.352 170 S CA -0.315 57.760 58.200 -0.209 0.000 1.021 170 S CB 1.120 64.130 63.200 -0.317 0.000 0.887 170 S HN 0.218 nan 8.310 nan 0.000 0.542 171 I N 1.132 121.537 120.570 -0.274 0.000 2.509 171 I HA 0.496 4.666 4.170 0.000 0.000 0.293 171 I C -1.555 174.335 176.117 -0.379 0.000 1.020 171 I CA -0.990 60.160 61.300 -0.249 0.000 1.088 171 I CB 0.916 38.695 38.000 -0.369 0.000 1.267 171 I HN 0.485 nan 8.210 nan 0.000 0.430 172 F N 6.565 126.295 119.950 -0.367 0.000 2.405 172 F HA 0.358 4.885 4.527 0.000 0.000 0.355 172 F C 1.222 176.877 175.800 -0.241 0.000 1.121 172 F CA -0.370 57.482 58.000 -0.247 0.000 1.112 172 F CB 0.765 39.662 39.000 -0.172 0.000 1.126 172 F HN 0.553 nan 8.300 nan 0.000 0.481 173 H N 3.602 122.694 119.070 0.036 0.000 2.344 173 H HA 0.221 4.777 4.556 0.000 0.000 0.307 173 H C 0.404 175.777 175.328 0.074 0.000 1.057 173 H CA 1.224 57.207 56.048 -0.109 0.000 1.373 173 H CB 0.573 30.131 29.762 -0.339 0.000 1.421 173 H HN 0.568 nan 8.280 nan 0.000 0.532 174 M N -1.385 118.384 119.600 0.281 0.000 2.790 174 M HA 0.589 5.070 4.480 0.000 0.000 0.272 174 M C -1.589 174.644 176.300 -0.113 0.000 1.168 174 M CA -0.994 54.439 55.300 0.223 0.000 0.829 174 M CB 2.336 35.084 32.600 0.246 0.000 1.675 174 M HN -0.067 nan 8.290 nan 0.000 0.505 175 A N 1.693 124.282 122.820 -0.386 0.000 2.520 175 A HA 0.722 5.043 4.320 0.000 0.000 0.245 175 A C -0.006 177.368 177.584 -0.350 0.000 1.072 175 A CA 0.466 52.061 52.037 -0.737 0.000 0.761 175 A CB -0.566 18.190 19.000 -0.407 0.000 1.004 175 A HN 1.752 nan 8.150 nan 0.000 0.499 176 A N 2.751 125.397 122.820 -0.290 0.000 2.577 176 A HA 0.585 4.905 4.320 0.000 0.000 0.297 176 A C -0.188 177.337 177.584 -0.099 0.000 1.060 176 A CA -0.349 51.533 52.037 -0.258 0.000 0.697 176 A CB 0.552 19.465 19.000 -0.144 0.000 1.281 176 A HN 1.489 nan 8.150 nan 0.000 0.402 177 W N 1.292 122.595 121.300 0.004 0.000 2.991 177 W HA 0.554 5.215 4.660 0.001 0.000 0.391 177 W C -0.018 176.522 176.519 0.036 0.000 1.054 177 W CA 0.243 57.597 57.345 0.015 0.000 1.856 177 W CB 0.165 29.639 29.460 0.024 0.000 1.132 177 W HN 0.867 nan 8.180 nan 0.000 0.601 178 S N 0.377 116.151 115.700 0.124 0.000 2.543 178 S HA 0.692 5.162 4.470 0.000 0.000 0.273 178 S C -0.646 173.951 174.600 -0.004 0.000 1.152 178 S CA 0.072 58.351 58.200 0.132 0.000 0.910 178 S CB 1.287 64.601 63.200 0.189 0.000 1.105 178 S HN 0.333 nan 8.310 nan 0.000 0.465 179 G N 1.165 109.973 108.800 0.013 0.000 2.682 179 G HA2 0.803 4.763 3.960 0.000 0.000 0.290 179 G HA3 0.803 4.763 3.960 0.000 0.000 0.290 179 G C -1.185 173.611 174.900 -0.174 0.000 1.425 179 G CA -0.199 44.891 45.100 -0.016 0.000 0.807 179 G HN 1.167 nan 8.290 nan 0.000 0.482 180 S N -1.979 113.633 115.700 -0.146 0.000 2.595 180 S HA 0.870 5.341 4.470 0.000 0.000 0.270 180 S C -1.243 173.288 174.600 -0.114 0.000 1.145 180 S CA 0.478 58.474 58.200 -0.340 0.000 0.825 180 S CB 1.258 64.282 63.200 -0.293 0.000 1.107 180 S HN 2.403 nan 8.310 nan 0.000 0.461 181 A N 0.692 123.453 122.820 -0.099 0.000 2.612 181 A HA 0.877 5.197 4.320 0.000 0.000 0.293 181 A C -0.904 176.722 177.584 0.070 0.000 1.075 181 A CA -0.184 51.773 52.037 -0.134 0.000 0.680 181 A CB 0.606 19.227 19.000 -0.632 0.000 1.279 181 A HN 2.202 nan 8.150 nan 0.000 0.411 182 c N -0.673 117.998 118.600 0.118 0.000 3.284 182 c HA 0.805 5.376 4.570 0.000 0.000 0.338 182 c C -0.738 173.286 174.090 -0.111 0.000 1.237 182 c CA -0.772 55.619 56.329 0.104 0.000 1.276 182 c CB 0.400 42.942 42.510 0.053 0.000 1.601 182 c HN 1.253 nan 8.230 nan 0.000 0.494 183 H N 0.650 119.436 119.070 -0.474 0.000 2.463 183 H HA 0.564 5.120 4.556 0.000 0.000 0.332 183 H C 0.421 175.581 175.328 -0.280 0.000 1.127 183 H CA 0.187 55.803 56.048 -0.721 0.000 1.238 183 H CB 1.431 30.457 29.762 -1.228 0.000 1.478 183 H HN 0.841 nan 8.280 nan 0.000 0.499 184 D N 2.153 122.421 120.400 -0.220 0.000 2.395 184 D HA 0.175 4.815 4.640 0.000 0.000 0.213 184 D C 1.456 177.896 176.300 0.233 0.000 1.110 184 D CA 0.506 54.542 54.000 0.060 0.000 0.835 184 D CB 0.572 41.449 40.800 0.129 0.000 0.965 184 D HN 0.840 nan 8.370 nan 0.000 0.505 185 G N 0.857 109.835 108.800 0.296 0.000 2.397 185 G HA2 -0.329 3.631 3.960 0.000 0.000 0.211 185 G HA3 -0.329 3.631 3.960 0.000 0.000 0.211 185 G C 1.212 176.201 174.900 0.150 0.000 1.077 185 G CA 0.234 45.474 45.100 0.233 0.000 0.649 185 G HN 0.371 nan 8.290 nan 0.000 0.511 186 K N 0.185 120.560 120.400 -0.042 0.000 2.287 186 K HA 0.416 4.737 4.320 0.000 0.000 0.199 186 K C 0.651 177.087 176.600 -0.275 0.000 1.061 186 K CA 1.057 57.255 56.287 -0.148 0.000 0.976 186 K CB 0.706 33.052 32.500 -0.258 0.000 0.898 186 K HN 0.364 nan 8.250 nan 0.000 0.492 187 E N -0.840 118.992 120.200 -0.614 0.000 2.401 187 E HA 0.158 4.508 4.350 0.000 0.000 0.280 187 E C -1.965 174.058 176.600 -0.962 0.000 1.039 187 E CA -0.656 55.286 56.400 -0.764 0.000 0.814 187 E CB 0.585 29.846 29.700 -0.732 0.000 1.275 187 E HN -0.003 nan 8.360 nan 0.000 0.448 188 W N 2.022 122.944 121.300 -0.630 0.000 2.304 188 W HA 0.361 5.021 4.660 0.000 0.000 0.313 188 W C -0.001 176.109 176.519 -0.680 0.000 1.323 188 W CA -0.043 56.959 57.345 -0.573 0.000 1.223 188 W CB 1.380 30.509 29.460 -0.552 0.000 1.237 188 W HN 0.212 nan 8.180 nan 0.000 0.535 189 T N 4.250 118.667 114.554 -0.229 0.000 2.767 189 T HA 0.311 4.661 4.350 0.000 0.000 0.288 189 T C -1.019 173.487 174.700 -0.324 0.000 0.963 189 T CA -0.314 61.718 62.100 -0.113 0.000 1.019 189 T CB 0.217 69.110 68.868 0.042 0.000 0.923 189 T HN 0.052 nan 8.240 nan 0.000 0.468 190 Y N 2.329 122.649 120.300 0.033 0.000 2.352 190 Y HA 0.635 5.185 4.550 0.000 0.000 0.339 190 Y C -0.075 175.785 175.900 -0.066 0.000 0.992 190 Y CA -1.279 56.769 58.100 -0.086 0.000 1.100 190 Y CB 0.813 39.162 38.460 -0.184 0.000 1.192 190 Y HN 0.443 nan 8.280 nan 0.000 0.458 191 I N 2.354 122.951 120.570 0.044 0.000 2.474 191 I HA 0.752 4.922 4.170 0.000 0.000 0.294 191 I C 0.137 176.243 176.117 -0.018 0.000 1.005 191 I CA -0.281 61.017 61.300 -0.003 0.000 1.113 191 I CB 2.141 40.107 38.000 -0.056 0.000 1.289 191 I HN 0.780 nan 8.210 nan 0.000 0.436 192 G N 5.062 113.837 108.800 -0.042 0.000 2.711 192 G HA2 0.571 4.531 3.960 0.000 0.000 0.288 192 G HA3 0.571 4.531 3.960 0.000 0.000 0.288 192 G C -1.600 173.177 174.900 -0.204 0.000 1.451 192 G CA -0.410 44.631 45.100 -0.099 0.000 1.186 192 G HN 0.312 nan 8.290 nan 0.000 0.560 193 V N 3.584 123.296 119.914 -0.337 0.000 2.407 193 V HA 0.596 4.716 4.120 0.000 0.000 0.278 193 V C -0.283 175.139 176.094 -1.119 0.000 1.037 193 V CA -0.391 61.570 62.300 -0.565 0.000 0.900 193 V CB 1.218 32.725 31.823 -0.526 0.000 0.983 193 V HN 0.961 nan 8.190 nan 0.000 0.459 194 D N 2.852 122.696 120.400 -0.927 0.000 2.867 194 D HA 0.799 5.439 4.640 0.000 0.000 0.308 194 D C 0.006 176.155 176.300 -0.252 0.000 1.202 194 D CA -0.004 53.376 54.000 -1.033 0.000 1.035 194 D CB 1.683 42.154 40.800 -0.549 0.000 1.427 194 D HN 1.109 nan 8.370 nan 0.000 0.570 195 G N -0.864 108.036 108.800 0.166 0.000 2.479 195 G HA2 0.158 4.118 3.960 0.000 0.000 0.686 195 G HA3 0.158 4.118 3.960 0.000 0.000 0.686 195 G C -2.948 172.179 174.900 0.379 0.000 1.295 195 G CA -0.520 44.723 45.100 0.238 0.000 0.922 195 G HN 0.649 nan 8.290 nan 0.000 0.582 196 P HA 0.229 nan 4.420 nan 0.000 0.270 196 P C 0.780 178.179 177.300 0.164 0.000 1.223 196 P CA 0.044 63.240 63.100 0.160 0.000 0.785 196 P CB 0.738 32.497 31.700 0.099 0.000 0.923 197 E N 0.871 121.108 120.200 0.060 0.000 2.160 197 E HA -0.207 4.144 4.350 0.000 0.000 0.195 197 E C 1.301 177.925 176.600 0.040 0.000 0.991 197 E CA 1.676 58.079 56.400 0.005 0.000 0.810 197 E CB -0.274 29.389 29.700 -0.062 0.000 0.742 197 E HN 0.660 nan 8.360 nan 0.000 0.466 198 N N -0.661 118.065 118.700 0.043 0.000 2.280 198 N HA -0.030 4.710 4.740 0.000 0.000 0.192 198 N C 0.502 176.041 175.510 0.048 0.000 1.109 198 N CA 0.054 53.124 53.050 0.032 0.000 0.855 198 N CB 0.449 38.948 38.487 0.020 0.000 0.974 198 N HN -0.122 nan 8.380 nan 0.000 0.482 199 N N 0.320 119.069 118.700 0.082 0.000 2.600 199 N HA 0.180 4.921 4.740 0.000 0.000 0.246 199 N C -1.037 174.554 175.510 0.135 0.000 1.454 199 N CA -0.181 52.927 53.050 0.095 0.000 1.120 199 N CB 0.480 39.014 38.487 0.079 0.000 1.478 199 N HN 0.359 nan 8.380 nan 0.000 0.541 200 A N 0.373 123.299 122.820 0.177 0.000 2.387 200 A HA 0.532 4.852 4.320 0.000 0.000 0.251 200 A C -0.212 177.429 177.584 0.094 0.000 1.113 200 A CA 0.109 52.273 52.037 0.212 0.000 0.794 200 A CB 0.294 19.532 19.000 0.397 0.000 1.069 200 A HN 0.471 nan 8.150 nan 0.000 0.506 201 L N -0.144 121.071 121.223 -0.013 0.000 2.528 201 L HA 0.523 4.863 4.340 0.000 0.000 0.267 201 L C -0.962 175.827 176.870 -0.135 0.000 0.961 201 L CA -0.261 54.536 54.840 -0.072 0.000 0.866 201 L CB 1.597 43.608 42.059 -0.079 0.000 1.248 201 L HN 0.737 nan 8.230 nan 0.000 0.404 202 L N 5.101 126.277 121.223 -0.079 0.000 2.331 202 L HA 0.498 4.839 4.340 0.000 0.000 0.278 202 L C -0.737 176.097 176.870 -0.060 0.000 1.106 202 L CA 0.124 54.919 54.840 -0.076 0.000 0.824 202 L CB 0.295 42.352 42.059 -0.003 0.000 1.142 202 L HN 0.651 nan 8.230 nan 0.000 0.443 203 K N 6.299 126.667 120.400 -0.053 0.000 2.371 203 K HA 0.606 4.926 4.320 0.000 0.000 0.251 203 K C -1.358 175.267 176.600 0.042 0.000 0.934 203 K CA -0.669 55.622 56.287 0.007 0.000 0.798 203 K CB 2.520 35.037 32.500 0.029 0.000 1.204 203 K HN 0.492 nan 8.250 nan 0.000 0.427 204 I N 1.886 122.502 120.570 0.077 0.000 2.498 204 I HA 0.335 4.506 4.170 0.000 0.000 0.290 204 I C -0.703 175.479 176.117 0.108 0.000 1.032 204 I CA -0.735 60.610 61.300 0.074 0.000 1.073 204 I CB 2.038 40.060 38.000 0.037 0.000 1.251 204 I HN 0.425 nan 8.210 nan 0.000 0.426 205 K N 5.309 125.771 120.400 0.103 0.000 2.397 205 K HA 0.398 4.718 4.320 0.000 0.000 0.253 205 K C -1.903 174.821 176.600 0.207 0.000 0.932 205 K CA -0.635 55.674 56.287 0.037 0.000 0.795 205 K CB 1.704 34.126 32.500 -0.129 0.000 1.159 205 K HN 0.496 nan 8.250 nan 0.000 0.424 206 Y N 4.478 124.792 120.300 0.023 0.000 2.402 206 Y HA 0.324 4.874 4.550 0.000 0.000 0.332 206 Y C 0.688 176.639 175.900 0.086 0.000 0.960 206 Y CA 0.683 58.800 58.100 0.028 0.000 1.228 206 Y CB 0.950 39.415 38.460 0.007 0.000 1.120 206 Y HN 1.014 nan 8.280 nan 0.000 0.491 207 G N 4.782 113.538 108.800 -0.072 0.000 2.815 207 G HA2 -0.364 3.596 3.960 0.000 0.000 0.326 207 G HA3 -0.364 3.596 3.960 0.000 0.000 0.326 207 G C 0.982 175.989 174.900 0.180 0.000 1.191 207 G CA 0.944 46.097 45.100 0.087 0.000 0.965 207 G HN 0.503 nan 8.290 nan 0.000 0.564 208 E N 1.467 121.709 120.200 0.070 0.000 2.447 208 E HA 0.494 4.844 4.350 0.000 0.000 0.204 208 E C 1.336 177.922 176.600 -0.024 0.000 0.977 208 E CA 0.768 57.186 56.400 0.030 0.000 0.950 208 E CB 0.588 30.319 29.700 0.051 0.000 0.975 208 E HN 0.885 nan 8.360 nan 0.000 0.496 209 A N 0.819 123.648 122.820 0.016 0.000 2.309 209 A HA 0.477 4.797 4.320 0.000 0.000 0.298 209 A C -0.940 176.634 177.584 -0.016 0.000 1.165 209 A CA -0.401 51.675 52.037 0.064 0.000 0.821 209 A CB 0.071 19.151 19.000 0.133 0.000 1.102 209 A HN 0.001 nan 8.150 nan 0.000 0.500 210 Y N 1.520 121.889 120.300 0.115 0.000 2.393 210 Y HA 0.287 4.837 4.550 0.000 0.000 0.338 210 Y C 1.698 177.648 175.900 0.084 0.000 1.029 210 Y CA 0.691 58.850 58.100 0.098 0.000 1.239 210 Y CB 1.236 39.737 38.460 0.069 0.000 1.170 210 Y HN 0.804 nan 8.280 nan 0.000 0.515 211 T N -2.442 112.219 114.554 0.179 0.000 2.978 211 T HA 0.213 4.563 4.350 0.000 0.000 0.248 211 T C 0.003 174.748 174.700 0.075 0.000 1.018 211 T CA 0.175 62.342 62.100 0.111 0.000 1.026 211 T CB 0.552 69.463 68.868 0.072 0.000 1.032 211 T HN 0.492 nan 8.240 nan 0.000 0.485 212 D N 0.349 120.795 120.400 0.077 0.000 2.671 212 D HA 0.477 5.118 4.640 0.000 0.000 0.273 212 D C -1.432 174.892 176.300 0.039 0.000 1.264 212 D CA -0.028 53.999 54.000 0.046 0.000 0.788 212 D CB 2.088 42.901 40.800 0.023 0.000 1.324 212 D HN 0.362 nan 8.370 nan 0.000 0.424 213 T N -1.851 112.710 114.554 0.011 0.000 2.843 213 T HA 0.669 5.019 4.350 0.000 0.000 0.302 213 T C -1.615 173.078 174.700 -0.013 0.000 1.232 213 T CA -0.650 61.427 62.100 -0.038 0.000 1.009 213 T CB 1.568 70.347 68.868 -0.149 0.000 1.254 213 T HN 0.344 nan 8.240 nan 0.000 0.504 214 Y N 0.623 120.813 120.300 -0.183 0.000 2.477 214 Y HA 0.552 5.102 4.550 0.000 0.000 0.347 214 Y C -0.348 175.448 175.900 -0.174 0.000 0.981 214 Y CA -0.807 57.223 58.100 -0.115 0.000 1.033 214 Y CB 1.725 40.167 38.460 -0.029 0.000 1.245 214 Y HN 0.825 nan 8.280 nan 0.000 0.455 215 H N 2.106 121.029 119.070 -0.246 0.000 2.483 215 H HA 0.208 4.764 4.556 0.000 0.000 0.338 215 H C -0.291 175.070 175.328 0.055 0.000 1.152 215 H CA -0.467 55.533 56.048 -0.079 0.000 1.264 215 H CB 2.092 31.776 29.762 -0.130 0.000 1.510 215 H HN 0.605 nan 8.280 nan 0.000 0.530 216 S N 1.507 117.334 115.700 0.211 0.000 2.546 216 S HA -0.068 4.402 4.470 0.000 0.000 0.290 216 S C 0.608 175.297 174.600 0.148 0.000 1.290 216 S CA 0.010 58.290 58.200 0.133 0.000 1.069 216 S CB -0.188 63.058 63.200 0.077 0.000 0.846 216 S HN 0.641 nan 8.310 nan 0.000 0.495 217 Y N 2.537 122.914 120.300 0.128 0.000 2.430 217 Y HA 0.656 5.207 4.550 0.000 0.000 0.254 217 Y C 1.206 177.154 175.900 0.080 0.000 1.088 217 Y CA 0.060 58.223 58.100 0.105 0.000 1.267 217 Y CB -0.200 38.359 38.460 0.164 0.000 1.204 217 Y HN 0.595 nan 8.280 nan 0.000 0.515 218 A N 0.444 123.087 122.820 -0.295 0.000 2.538 218 A HA 0.261 4.581 4.320 0.000 0.000 0.269 218 A C 0.355 177.884 177.584 -0.092 0.000 1.231 218 A CA -0.089 51.872 52.037 -0.127 0.000 0.948 218 A CB -0.913 17.987 19.000 -0.166 0.000 1.110 218 A HN 0.498 nan 8.150 nan 0.000 0.529 219 N N 0.443 119.095 118.700 -0.079 0.000 2.701 219 N HA -0.195 4.545 4.740 0.000 0.000 0.250 219 N C -0.433 175.059 175.510 -0.030 0.000 1.046 219 N CA 1.084 54.117 53.050 -0.028 0.000 0.733 219 N CB -0.962 37.525 38.487 -0.000 0.000 0.973 219 N HN 0.459 nan 8.380 nan 0.000 0.541 220 N N 0.746 119.412 118.700 -0.057 0.000 2.675 220 N HA 0.309 5.050 4.740 0.000 0.000 0.254 220 N C -0.891 174.598 175.510 -0.035 0.000 1.224 220 N CA -0.496 52.530 53.050 -0.039 0.000 0.777 220 N CB 0.199 38.664 38.487 -0.037 0.000 1.256 220 N HN 0.272 nan 8.380 nan 0.000 0.531 221 I N 1.060 121.635 120.570 0.007 0.000 7.533 221 I HA -0.323 3.847 4.170 0.000 0.000 0.126 221 I C -0.128 176.059 176.117 0.118 0.000 1.830 221 I CA -0.010 61.328 61.300 0.064 0.000 2.068 221 I CB -0.637 37.346 38.000 -0.028 0.000 3.648 221 I HN 0.387 nan 8.210 nan 0.000 0.179 222 L N 5.478 126.791 121.223 0.149 0.000 2.628 222 L HA 0.187 4.527 4.340 0.000 0.000 0.274 222 L C 0.726 177.719 176.870 0.206 0.000 1.209 222 L CA 1.159 56.064 54.840 0.107 0.000 0.930 222 L CB 0.166 42.284 42.059 0.098 0.000 1.183 222 L HN 0.323 nan 8.230 nan 0.000 0.492 223 R N 2.670 123.246 120.500 0.127 0.000 2.803 223 R HA 0.648 4.988 4.340 0.000 0.000 0.276 223 R C -0.261 176.063 176.300 0.041 0.000 0.978 223 R CA -0.432 55.752 56.100 0.141 0.000 0.939 223 R CB 2.041 32.416 30.300 0.126 0.000 1.179 223 R HN 0.741 nan 8.270 nan 0.000 0.472 224 T N -0.828 113.736 114.554 0.017 0.000 2.768 224 T HA 0.152 4.502 4.350 0.000 0.000 0.268 224 T C 0.725 175.383 174.700 -0.069 0.000 0.969 224 T CA -0.342 61.723 62.100 -0.058 0.000 1.008 224 T CB 1.251 70.059 68.868 -0.099 0.000 1.371 224 T HN 0.573 nan 8.240 nan 0.000 0.587 225 Q N -0.351 119.368 119.800 -0.135 0.000 2.224 225 Q HA -0.016 4.324 4.340 0.000 0.000 0.203 225 Q C 0.141 176.047 176.000 -0.156 0.000 0.970 225 Q CA 1.112 56.828 55.803 -0.146 0.000 0.865 225 Q CB -0.002 28.629 28.738 -0.178 0.000 0.922 225 Q HN 0.664 nan 8.270 nan 0.000 0.445 226 E N -0.768 119.304 120.200 -0.212 0.000 3.170 226 E HA -0.185 4.165 4.350 0.000 0.000 0.284 226 E C -1.054 175.224 176.600 -0.537 0.000 0.967 226 E CA 0.993 57.265 56.400 -0.214 0.000 0.919 226 E CB -1.305 28.449 29.700 0.090 0.000 1.469 226 E HN 0.471 nan 8.360 nan 0.000 0.444 227 S N -2.921 112.304 115.700 -0.792 0.000 2.672 227 S HA 0.812 5.282 4.470 0.000 0.000 0.271 227 S C -0.112 174.075 174.600 -0.688 0.000 1.171 227 S CA -0.861 56.796 58.200 -0.904 0.000 0.817 227 S CB 1.233 64.324 63.200 -0.181 0.000 1.150 227 S HN 0.650 nan 8.310 nan 0.000 0.478 228 A N 0.535 123.240 122.820 -0.191 0.000 2.565 228 A HA 0.453 4.773 4.320 0.000 0.000 0.237 228 A C 0.943 178.519 177.584 -0.012 0.000 1.053 228 A CA -0.021 52.041 52.037 0.042 0.000 0.755 228 A CB -1.485 17.667 19.000 0.254 0.000 0.980 228 A HN 1.526 nan 8.150 nan 0.000 0.506 229 c N 1.769 120.363 118.600 -0.009 0.000 2.480 229 c HA 0.596 5.166 4.570 0.000 0.000 0.344 229 c C 0.287 174.401 174.090 0.040 0.000 1.380 229 c CA -1.324 55.005 56.329 -0.000 0.000 2.386 229 c CB 0.116 42.617 42.510 -0.015 0.000 2.210 229 c HN 0.795 nan 8.230 nan 0.000 0.640 230 N N -0.182 118.535 118.700 0.028 0.000 2.461 230 N HA 0.390 5.130 4.740 0.000 0.000 0.284 230 N C -1.518 174.130 175.510 0.231 0.000 1.049 230 N CA -0.157 52.919 53.050 0.043 0.000 0.889 230 N CB 1.682 39.923 38.487 -0.409 0.000 1.365 230 N HN 0.723 nan 8.380 nan 0.000 0.499 231 c N 2.591 121.376 118.600 0.309 0.000 2.341 231 c HA 0.641 5.211 4.570 0.000 0.000 0.338 231 c C 0.626 174.818 174.090 0.170 0.000 1.257 231 c CA -0.824 55.625 56.329 0.199 0.000 1.883 231 c CB -0.239 42.291 42.510 0.033 0.000 2.334 231 c HN 0.678 nan 8.230 nan 0.000 0.524 232 I N 2.107 122.704 120.570 0.044 0.000 2.500 232 I HA 0.566 4.737 4.170 0.000 0.000 0.286 232 I C 0.743 176.597 176.117 -0.438 0.000 1.063 232 I CA 0.533 61.675 61.300 -0.264 0.000 1.062 232 I CB 1.126 39.040 38.000 -0.143 0.000 1.223 232 I HN 0.968 nan 8.210 nan 0.000 0.435 233 G N 4.714 112.982 108.800 -0.887 0.000 2.283 233 G HA2 -0.158 3.803 3.960 0.000 0.000 0.280 233 G HA3 -0.158 3.803 3.960 0.000 0.000 0.280 233 G C 1.026 175.290 174.900 -1.060 0.000 1.029 233 G CA 0.417 45.066 45.100 -0.751 0.000 0.840 233 G HN 2.022 nan 8.290 nan 0.000 0.505 234 G N -1.448 106.698 108.800 -1.090 0.000 2.162 234 G HA2 -0.309 3.652 3.960 0.000 0.000 0.260 234 G HA3 -0.309 3.652 3.960 0.000 0.000 0.260 234 G C 0.116 174.506 174.900 -0.851 0.000 0.976 234 G CA 0.456 44.622 45.100 -1.555 0.000 0.655 234 G HN 1.107 nan 8.290 nan 0.000 0.533 235 N N 0.424 118.803 118.700 -0.536 0.000 2.485 235 N HA 0.404 5.144 4.740 0.000 0.000 0.243 235 N C -0.025 175.316 175.510 -0.281 0.000 0.987 235 N CA -0.010 52.792 53.050 -0.413 0.000 0.940 235 N CB 1.115 39.393 38.487 -0.348 0.000 1.122 235 N HN 0.218 nan 8.380 nan 0.000 0.509 236 c N 2.794 121.218 118.600 -0.295 0.000 2.415 236 c HA 0.363 4.933 4.570 0.000 0.000 0.369 236 c C 0.183 174.116 174.090 -0.263 0.000 1.279 236 c CA -0.675 55.563 56.329 -0.151 0.000 1.886 236 c CB -1.494 40.951 42.510 -0.107 0.000 2.468 236 c HN 0.528 nan 8.230 nan 0.000 0.553 237 Y N 2.636 122.903 120.300 -0.054 0.000 2.341 237 Y HA 0.629 5.179 4.550 0.000 0.000 0.337 237 Y C 0.018 175.936 175.900 0.030 0.000 1.014 237 Y CA -0.630 57.456 58.100 -0.024 0.000 1.111 237 Y CB 1.056 39.475 38.460 -0.069 0.000 1.194 237 Y HN 0.555 nan 8.280 nan 0.000 0.462 238 L N 5.230 126.561 121.223 0.180 0.000 2.409 238 L HA 0.489 4.829 4.340 0.000 0.000 0.272 238 L C -0.862 175.938 176.870 -0.116 0.000 0.980 238 L CA -0.786 54.079 54.840 0.041 0.000 0.826 238 L CB 1.508 43.521 42.059 -0.077 0.000 1.268 238 L HN 0.688 nan 8.230 nan 0.000 0.407 239 M N 6.503 125.894 119.600 -0.348 0.000 2.228 239 M HA 0.402 4.882 4.480 0.000 0.000 0.351 239 M C -0.912 175.134 176.300 -0.423 0.000 1.233 239 M CA -0.102 54.688 55.300 -0.851 0.000 1.129 239 M CB 0.480 32.582 32.600 -0.831 0.000 1.604 239 M HN 0.714 nan 8.290 nan 0.000 0.457 240 I N 1.213 121.551 120.570 -0.387 0.000 2.730 240 I HA 0.667 4.838 4.170 0.000 0.000 0.298 240 I C -0.841 175.235 176.117 -0.068 0.000 1.089 240 I CA -0.580 60.618 61.300 -0.169 0.000 1.041 240 I CB 2.458 40.390 38.000 -0.112 0.000 1.235 240 I HN 0.553 nan 8.210 nan 0.000 0.423 241 T N 2.058 116.617 114.554 0.008 0.000 2.901 241 T HA 0.499 4.850 4.350 0.000 0.000 0.293 241 T C -1.810 172.884 174.700 -0.010 0.000 1.084 241 T CA -0.231 61.901 62.100 0.053 0.000 1.008 241 T CB 1.715 70.573 68.868 -0.018 0.000 1.170 241 T HN 0.826 nan 8.240 nan 0.000 0.509 242 D N -0.042 120.290 120.400 -0.113 0.000 2.966 242 D HA 0.635 5.275 4.640 0.000 0.000 0.222 242 D C -0.446 175.722 176.300 -0.221 0.000 1.292 242 D CA 0.383 54.194 54.000 -0.316 0.000 0.907 242 D CB 1.683 41.878 40.800 -1.008 0.000 1.621 242 D HN 1.016 nan 8.370 nan 0.000 0.557 243 G N 0.701 109.411 108.800 -0.150 0.000 2.337 243 G HA2 0.335 4.295 3.960 0.000 0.000 0.298 243 G HA3 0.335 4.295 3.960 0.000 0.000 0.298 243 G C -1.094 173.769 174.900 -0.061 0.000 1.335 243 G CA -0.373 44.666 45.100 -0.102 0.000 0.875 243 G HN 0.381 nan 8.290 nan 0.000 0.579 244 S N -0.663 115.025 115.700 -0.022 0.000 2.572 244 S HA 0.496 4.966 4.470 0.000 0.000 0.279 244 S C 1.783 176.423 174.600 0.065 0.000 1.341 244 S CA 0.890 59.098 58.200 0.013 0.000 1.043 244 S CB 0.984 64.200 63.200 0.026 0.000 0.887 244 S HN 1.981 nan 8.310 nan 0.000 0.516 245 A N 3.357 126.216 122.820 0.065 0.000 2.121 245 A HA 0.087 4.407 4.320 0.000 0.000 0.218 245 A C 1.507 179.132 177.584 0.069 0.000 1.154 245 A CA 1.313 53.416 52.037 0.110 0.000 0.679 245 A CB -0.244 18.783 19.000 0.046 0.000 0.795 245 A HN 0.769 nan 8.150 nan 0.000 0.458 246 S N -1.710 113.999 115.700 0.015 0.000 2.846 246 S HA 0.515 4.985 4.470 0.000 0.000 0.249 246 S C 0.536 175.068 174.600 -0.113 0.000 1.028 246 S CA 0.013 58.158 58.200 -0.092 0.000 1.043 246 S CB 0.646 63.803 63.200 -0.071 0.000 0.990 246 S HN 0.839 nan 8.310 nan 0.000 0.564 247 G N 1.098 109.903 108.800 0.007 0.000 2.793 247 G HA2 0.503 4.463 3.960 0.000 0.000 0.248 247 G HA3 0.503 4.463 3.960 0.000 0.000 0.248 247 G C -1.386 173.678 174.900 0.273 0.000 1.198 247 G CA -0.752 44.410 45.100 0.103 0.000 0.865 247 G HN 0.126 nan 8.290 nan 0.000 0.534 248 I N 1.947 122.654 120.570 0.229 0.000 2.587 248 I HA 0.270 4.440 4.170 0.000 0.000 0.284 248 I C 0.116 176.238 176.117 0.007 0.000 1.134 248 I CA 0.383 61.792 61.300 0.183 0.000 1.410 248 I CB 0.514 38.588 38.000 0.123 0.000 1.392 248 I HN 0.129 nan 8.210 nan 0.000 0.545 249 S N 5.513 121.099 115.700 -0.189 0.000 2.062 249 S HA 0.130 4.600 4.470 0.000 0.000 0.163 249 S C 0.277 174.794 174.600 -0.138 0.000 1.612 249 S CA -0.618 57.392 58.200 -0.318 0.000 1.251 249 S CB -0.096 62.645 63.200 -0.764 0.000 1.174 249 S HN 0.584 nan 8.310 nan 0.000 0.428 250 E N 2.275 122.491 120.200 0.026 0.000 2.491 250 E HA 0.056 4.406 4.350 0.000 0.000 0.250 250 E C 0.638 177.342 176.600 0.174 0.000 1.061 250 E CA -0.255 56.209 56.400 0.108 0.000 0.942 250 E CB 0.143 29.930 29.700 0.145 0.000 0.957 250 E HN 0.720 nan 8.360 nan 0.000 0.480 251 C N 3.595 122.958 119.300 0.106 0.000 2.470 251 C HA 0.685 5.145 4.460 0.000 0.000 0.350 251 C C 0.226 175.242 174.990 0.044 0.000 1.341 251 C CA -0.747 58.315 59.018 0.073 0.000 2.440 251 C CB 0.563 28.274 27.740 -0.047 0.000 2.295 251 C HN 0.873 nan 8.230 nan 0.000 0.645 252 R N -0.656 119.792 120.500 -0.087 0.000 2.799 252 R HA 0.690 5.030 4.340 0.000 0.000 0.270 252 R C -1.777 174.323 176.300 -0.334 0.000 1.010 252 R CA -0.458 55.551 56.100 -0.152 0.000 0.916 252 R CB 1.672 31.809 30.300 -0.273 0.000 1.228 252 R HN 0.750 nan 8.270 nan 0.000 0.469 253 F N 1.429 121.259 119.950 -0.200 0.000 2.520 253 F HA 0.480 5.007 4.527 0.000 0.000 0.322 253 F C -0.281 175.361 175.800 -0.264 0.000 1.103 253 F CA -0.686 57.212 58.000 -0.169 0.000 0.926 253 F CB 1.432 40.391 39.000 -0.068 0.000 1.154 253 F HN 0.020 nan 8.300 nan 0.000 0.453 254 L N 3.138 124.289 121.223 -0.120 0.000 2.325 254 L HA 0.493 4.834 4.340 0.000 0.000 0.279 254 L C -0.304 176.465 176.870 -0.168 0.000 1.054 254 L CA -0.896 53.815 54.840 -0.215 0.000 0.804 254 L CB 1.710 43.588 42.059 -0.300 0.000 1.200 254 L HN 0.524 nan 8.230 nan 0.000 0.436 255 K N 3.780 124.020 120.400 -0.267 0.000 2.339 255 K HA 0.594 4.915 4.320 0.000 0.000 0.264 255 K C -1.251 175.126 176.600 -0.372 0.000 0.986 255 K CA -0.429 55.564 56.287 -0.491 0.000 0.866 255 K CB 1.031 33.217 32.500 -0.525 0.000 1.103 255 K HN 0.510 nan 8.250 nan 0.000 0.441 256 I N 4.080 124.423 120.570 -0.379 0.000 2.406 256 I HA 0.402 4.572 4.170 0.000 0.000 0.290 256 I C -0.313 175.612 176.117 -0.320 0.000 0.999 256 I CA -0.883 60.248 61.300 -0.281 0.000 1.124 256 I CB 1.902 39.776 38.000 -0.210 0.000 1.289 256 I HN 0.497 nan 8.210 nan 0.000 0.441 257 R N 5.038 125.356 120.500 -0.304 0.000 2.480 257 R HA 0.319 4.660 4.340 0.000 0.000 0.306 257 R C -0.343 175.722 176.300 -0.391 0.000 0.958 257 R CA -0.404 55.488 56.100 -0.347 0.000 0.861 257 R CB 0.987 31.105 30.300 -0.303 0.000 1.171 257 R HN 0.656 nan 8.270 nan 0.000 0.445 258 E N 2.575 122.447 120.200 -0.547 0.000 2.294 258 E HA -0.276 4.074 4.350 0.000 0.000 0.228 258 E C 0.507 176.484 176.600 -1.040 0.000 1.253 258 E CA 1.042 56.803 56.400 -1.065 0.000 0.716 258 E CB -1.012 28.388 29.700 -0.501 0.000 1.184 258 E HN 1.132 nan 8.360 nan 0.000 0.374 259 G N -0.418 107.955 108.800 -0.713 0.000 2.176 259 G HA2 -0.357 3.603 3.960 0.000 0.000 0.253 259 G HA3 -0.357 3.603 3.960 0.000 0.000 0.253 259 G C 0.129 174.929 174.900 -0.166 0.000 0.979 259 G CA 0.382 45.302 45.100 -0.300 0.000 0.641 259 G HN 0.277 nan 8.290 nan 0.000 0.530 260 R N -0.450 119.932 120.500 -0.196 0.000 2.599 260 R HA 0.602 4.942 4.340 0.000 0.000 0.295 260 R C 0.121 176.347 176.300 -0.122 0.000 0.963 260 R CA -1.001 55.029 56.100 -0.117 0.000 0.883 260 R CB 1.534 31.776 30.300 -0.097 0.000 1.171 260 R HN 0.219 nan 8.270 nan 0.000 0.450 261 I N 4.689 125.216 120.570 -0.073 0.000 2.533 261 I HA 0.022 4.192 4.170 0.000 0.000 0.284 261 I C 1.579 177.651 176.117 -0.075 0.000 1.109 261 I CA 0.425 61.678 61.300 -0.077 0.000 1.412 261 I CB 0.609 38.606 38.000 -0.004 0.000 1.396 261 I HN 0.695 nan 8.210 nan 0.000 0.543 262 I N 2.486 122.986 120.570 -0.118 0.000 4.227 262 I HA 0.417 4.587 4.170 0.000 0.000 0.334 262 I C 0.300 176.363 176.117 -0.089 0.000 1.341 262 I CA -0.103 61.137 61.300 -0.100 0.000 1.123 262 I CB 0.299 38.224 38.000 -0.124 0.000 1.097 262 I HN 0.444 nan 8.210 nan 0.000 0.399 263 K N 1.683 122.016 120.400 -0.112 0.000 2.572 263 K HA 0.389 4.709 4.320 0.000 0.000 0.263 263 K C -1.446 175.062 176.600 -0.154 0.000 0.932 263 K CA -0.440 55.786 56.287 -0.101 0.000 0.838 263 K CB 2.373 34.817 32.500 -0.093 0.000 1.366 263 K HN 0.101 nan 8.250 nan 0.000 0.425 264 E N 3.473 123.557 120.200 -0.193 0.000 2.156 264 E HA 0.357 4.707 4.350 0.000 0.000 0.279 264 E C -0.704 175.525 176.600 -0.618 0.000 0.965 264 E CA -0.485 55.658 56.400 -0.429 0.000 0.789 264 E CB 1.486 30.912 29.700 -0.457 0.000 1.098 264 E HN 0.327 nan 8.360 nan 0.000 0.397 265 I N 3.765 124.008 120.570 -0.545 0.000 2.362 265 I HA 0.275 4.445 4.170 0.000 0.000 0.289 265 I C -0.899 174.973 176.117 -0.408 0.000 0.994 265 I CA -0.758 60.328 61.300 -0.355 0.000 1.158 265 I CB 0.703 38.664 38.000 -0.065 0.000 1.315 265 I HN 0.385 nan 8.210 nan 0.000 0.451 266 F N 6.744 126.726 119.950 0.052 0.000 2.334 266 F HA 0.472 4.999 4.527 0.000 0.000 0.367 266 F C -2.028 173.809 175.800 0.063 0.000 1.115 266 F CA -2.407 55.616 58.000 0.038 0.000 1.116 266 F CB 0.247 39.251 39.000 0.007 0.000 1.230 266 F HN 0.223 nan 8.300 nan 0.000 0.484 267 P HA 0.305 nan 4.420 nan 0.000 0.272 267 P C -0.156 177.230 177.300 0.143 0.000 1.240 267 P CA -0.346 62.862 63.100 0.180 0.000 0.791 267 P CB 0.811 32.641 31.700 0.216 0.000 0.978 268 T N -3.179 111.437 114.554 0.103 0.000 2.907 268 T HA 0.723 5.073 4.350 0.000 0.000 0.290 268 T C 0.322 175.032 174.700 0.017 0.000 1.066 268 T CA -0.027 62.109 62.100 0.059 0.000 1.012 268 T CB 1.473 70.371 68.868 0.050 0.000 1.184 268 T HN 0.774 nan 8.240 nan 0.000 0.522 269 G N 1.077 109.862 108.800 -0.025 0.000 2.503 269 G HA2 -0.147 3.813 3.960 0.000 0.000 0.235 269 G HA3 -0.147 3.813 3.960 0.000 0.000 0.235 269 G C -0.346 174.512 174.900 -0.071 0.000 1.179 269 G CA -0.262 44.786 45.100 -0.088 0.000 0.944 269 G HN 0.894 nan 8.290 nan 0.000 0.580 270 R N 1.454 121.895 120.500 -0.100 0.000 2.441 270 R HA 0.345 4.685 4.340 0.000 0.000 0.300 270 R C 1.339 177.640 176.300 0.002 0.000 1.284 270 R CA 0.800 56.862 56.100 -0.064 0.000 1.069 270 R CB -0.201 30.046 30.300 -0.089 0.000 1.087 270 R HN 1.265 nan 8.270 nan 0.000 0.519 271 V N 1.371 121.296 119.914 0.017 0.000 3.477 271 V HA 0.159 4.279 4.120 0.000 0.000 0.297 271 V C 1.950 178.085 176.094 0.069 0.000 1.433 271 V CA -0.211 62.124 62.300 0.058 0.000 1.052 271 V CB 0.098 31.959 31.823 0.063 0.000 0.895 271 V HN 0.468 nan 8.190 nan 0.000 0.438 272 K N 1.232 121.661 120.400 0.050 0.000 2.032 272 K HA -0.238 4.082 4.320 0.000 0.000 0.218 272 K C 0.709 177.441 176.600 0.220 0.000 1.054 272 K CA 2.426 58.752 56.287 0.065 0.000 0.941 272 K CB -0.168 32.293 32.500 -0.064 0.000 0.720 272 K HN 0.804 nan 8.250 nan 0.000 0.449 273 H N -1.496 117.663 119.070 0.148 0.000 3.042 273 H HA 0.256 4.813 4.556 0.001 0.000 0.345 273 H C -1.874 173.522 175.328 0.113 0.000 1.052 273 H CA -0.707 55.441 56.048 0.167 0.000 1.311 273 H CB 1.937 31.853 29.762 0.256 0.000 1.810 273 H HN 0.036 nan 8.280 nan 0.000 0.505 274 T N 4.662 119.339 114.554 0.205 0.000 3.172 274 T HA 0.288 4.638 4.350 0.000 0.000 0.320 274 T C -1.401 173.356 174.700 0.095 0.000 1.085 274 T CA -0.948 61.262 62.100 0.184 0.000 1.052 274 T CB 1.570 70.509 68.868 0.118 0.000 1.107 274 T HN 0.737 nan 8.240 nan 0.000 0.458 275 E N 1.267 121.541 120.200 0.122 0.000 2.412 275 E HA 0.528 4.879 4.350 0.000 0.000 0.279 275 E C -1.140 175.479 176.600 0.032 0.000 0.984 275 E CA -1.161 55.277 56.400 0.062 0.000 0.788 275 E CB 1.310 31.074 29.700 0.107 0.000 1.277 275 E HN 0.551 nan 8.360 nan 0.000 0.455 276 E N -0.050 120.147 120.200 -0.004 0.000 2.252 276 E HA -0.202 4.148 4.350 0.000 0.000 0.218 276 E C -0.706 175.877 176.600 -0.029 0.000 1.253 276 E CA 0.532 56.910 56.400 -0.037 0.000 0.705 276 E CB -2.135 27.517 29.700 -0.080 0.000 1.172 276 E HN 0.502 nan 8.360 nan 0.000 0.369 277 c N 1.138 119.724 118.600 -0.022 0.000 2.596 277 c HA 0.071 4.642 4.570 0.000 0.000 0.414 277 c C 1.338 175.458 174.090 0.050 0.000 1.396 277 c CA 0.075 56.417 56.329 0.022 0.000 1.698 277 c CB -0.216 42.319 42.510 0.042 0.000 2.572 277 c HN 0.302 nan 8.230 nan 0.000 0.604 278 T N 3.901 118.524 114.554 0.115 0.000 2.811 278 T HA 0.294 4.644 4.350 0.000 0.000 0.309 278 T C -0.005 174.837 174.700 0.236 0.000 1.005 278 T CA -0.230 61.978 62.100 0.182 0.000 0.955 278 T CB -0.074 68.951 68.868 0.262 0.000 0.970 278 T HN 0.785 nan 8.240 nan 0.000 0.496 279 c N 2.910 121.592 118.600 0.138 0.000 2.391 279 c HA 0.978 5.548 4.570 0.000 0.000 0.339 279 c C 1.126 175.219 174.090 0.005 0.000 1.205 279 c CA -0.595 55.792 56.329 0.097 0.000 1.937 279 c CB 0.781 43.325 42.510 0.056 0.000 2.341 279 c HN 1.049 nan 8.230 nan 0.000 0.516 280 G N 0.266 109.060 108.800 -0.011 0.000 2.695 280 G HA2 0.665 4.626 3.960 0.000 0.000 0.290 280 G HA3 0.665 4.626 3.960 0.000 0.000 0.290 280 G C -1.430 173.410 174.900 -0.101 0.000 1.410 280 G CA -0.496 44.598 45.100 -0.010 0.000 0.844 280 G HN 0.462 nan 8.290 nan 0.000 0.478 281 F N 1.440 121.394 119.950 0.006 0.000 2.466 281 F HA 0.415 4.943 4.527 0.001 0.000 0.363 281 F C 1.561 177.033 175.800 -0.547 0.000 1.109 281 F CA 0.200 58.092 58.000 -0.180 0.000 1.161 281 F CB 1.641 40.587 39.000 -0.090 0.000 1.117 281 F HN 0.542 nan 8.300 nan 0.000 0.539 282 A N 2.529 124.970 122.820 -0.631 0.000 2.119 282 A HA 0.224 4.545 4.320 0.000 0.000 0.216 282 A C 0.896 178.367 177.584 -0.189 0.000 1.152 282 A CA 1.197 52.829 52.037 -0.675 0.000 0.708 282 A CB -0.287 18.469 19.000 -0.407 0.000 0.805 282 A HN 0.739 nan 8.150 nan 0.000 0.460 283 S N -3.269 112.400 115.700 -0.052 0.000 2.654 283 S HA 0.175 4.646 4.470 0.000 0.000 0.267 283 S C 0.012 174.613 174.600 0.001 0.000 1.151 283 S CA -0.180 58.009 58.200 -0.017 0.000 0.873 283 S CB -0.150 63.033 63.200 -0.028 0.000 1.181 283 S HN 0.013 nan 8.310 nan 0.000 0.489 284 N N 0.888 119.563 118.700 -0.042 0.000 2.381 284 N HA 0.021 4.762 4.740 0.000 0.000 0.182 284 N C 1.662 177.165 175.510 -0.011 0.000 1.025 284 N CA 1.595 54.610 53.050 -0.060 0.000 0.888 284 N CB -0.473 37.987 38.487 -0.044 0.000 0.965 284 N HN 0.797 nan 8.380 nan 0.000 0.438 285 K N -0.207 120.190 120.400 -0.005 0.000 2.334 285 K HA 0.150 4.471 4.320 0.000 0.000 0.195 285 K C 0.716 177.297 176.600 -0.032 0.000 1.045 285 K CA 0.616 56.894 56.287 -0.014 0.000 1.004 285 K CB 0.046 32.534 32.500 -0.021 0.000 0.837 285 K HN 0.098 nan 8.250 nan 0.000 0.510 286 T N 0.829 115.374 114.554 -0.016 0.000 2.881 286 T HA 0.539 4.889 4.350 0.000 0.000 0.291 286 T C -0.663 173.980 174.700 -0.094 0.000 0.990 286 T CA -0.400 61.655 62.100 -0.076 0.000 0.976 286 T CB 1.139 69.960 68.868 -0.079 0.000 0.970 286 T HN 0.277 nan 8.240 nan 0.000 0.438 287 I N 3.056 123.485 120.570 -0.234 0.000 2.395 287 I HA 0.322 4.492 4.170 0.000 0.000 0.289 287 I C 0.496 176.483 176.117 -0.217 0.000 1.023 287 I CA -0.329 60.767 61.300 -0.340 0.000 1.350 287 I CB 0.976 38.651 38.000 -0.542 0.000 1.409 287 I HN 0.539 nan 8.210 nan 0.000 0.507 288 E N 5.060 125.224 120.200 -0.061 0.000 2.238 288 E HA 0.550 4.901 4.350 0.000 0.000 0.267 288 E C -1.538 175.083 176.600 0.036 0.000 0.887 288 E CA -0.718 55.666 56.400 -0.027 0.000 0.769 288 E CB 2.231 32.089 29.700 0.263 0.000 1.187 288 E HN 0.512 nan 8.360 nan 0.000 0.416 289 c N 1.674 120.095 118.600 -0.298 0.000 2.626 289 c HA 0.807 5.377 4.570 0.000 0.000 0.310 289 c C -0.205 173.610 174.090 -0.458 0.000 1.191 289 c CA -0.817 55.436 56.329 -0.126 0.000 1.517 289 c CB 0.964 43.502 42.510 0.046 0.000 2.102 289 c HN 0.793 nan 8.230 nan 0.000 0.479 290 A N 1.563 124.253 122.820 -0.218 0.000 2.287 290 A HA 0.789 5.110 4.320 0.000 0.000 0.317 290 A C -0.209 177.382 177.584 0.012 0.000 1.220 290 A CA -0.209 51.730 52.037 -0.164 0.000 0.835 290 A CB 0.123 19.004 19.000 -0.199 0.000 1.180 290 A HN 1.013 nan 8.150 nan 0.000 0.500 291 c N 0.734 119.355 118.600 0.034 0.000 3.017 291 c HA 0.812 5.383 4.570 0.000 0.000 0.380 291 c C 0.382 174.501 174.090 0.047 0.000 1.583 291 c CA -0.861 55.497 56.329 0.047 0.000 1.616 291 c CB 1.283 43.830 42.510 0.061 0.000 2.145 291 c HN 0.941 nan 8.230 nan 0.000 0.466 292 R N 1.104 121.634 120.500 0.050 0.000 2.387 292 R HA 0.447 4.787 4.340 0.000 0.000 0.314 292 R C -1.659 174.687 176.300 0.076 0.000 0.958 292 R CA -0.034 56.088 56.100 0.037 0.000 0.846 292 R CB 0.867 31.175 30.300 0.013 0.000 1.147 292 R HN 0.851 nan 8.270 nan 0.000 0.447 293 D N 2.876 123.275 120.400 -0.002 0.000 2.303 293 D HA 0.099 4.740 4.640 0.000 0.000 0.236 293 D C -0.394 175.713 176.300 -0.323 0.000 1.068 293 D CA -0.379 53.539 54.000 -0.137 0.000 0.830 293 D CB 1.586 42.363 40.800 -0.038 0.000 1.109 293 D HN 0.606 nan 8.370 nan 0.000 0.496 294 N N 1.631 119.929 118.700 -0.671 0.000 2.270 294 N HA 0.103 4.843 4.740 0.000 0.000 0.198 294 N C 0.223 175.461 175.510 -0.455 0.000 1.117 294 N CA 0.174 52.976 53.050 -0.414 0.000 0.845 294 N CB 0.547 38.905 38.487 -0.214 0.000 0.980 294 N HN 0.173 nan 8.380 nan 0.000 0.486 295 S N -1.513 113.805 115.700 -0.637 0.000 3.313 295 S HA 0.177 4.648 4.470 0.000 0.000 0.247 295 S C 0.580 174.830 174.600 -0.584 0.000 1.058 295 S CA -0.074 57.699 58.200 -0.711 0.000 0.794 295 S CB -0.002 62.448 63.200 -1.250 0.000 0.842 295 S HN 0.242 nan 8.310 nan 0.000 0.526 296 Y N 1.528 121.737 120.300 -0.153 0.000 2.522 296 Y HA 0.468 5.018 4.550 0.000 0.000 0.277 296 Y C 1.166 177.003 175.900 -0.105 0.000 1.104 296 Y CA 0.271 58.312 58.100 -0.097 0.000 1.260 296 Y CB 0.286 38.709 38.460 -0.061 0.000 1.151 296 Y HN 0.206 nan 8.280 nan 0.000 0.539 297 T N -1.276 113.285 114.554 0.012 0.000 2.883 297 T HA 0.658 5.008 4.350 0.000 0.000 0.301 297 T C 0.218 174.856 174.700 -0.102 0.000 1.158 297 T CA -0.118 61.947 62.100 -0.059 0.000 1.007 297 T CB 1.564 70.401 68.868 -0.052 0.000 1.186 297 T HN 0.015 nan 8.240 nan 0.000 0.499 298 A N 2.261 124.986 122.820 -0.158 0.000 2.238 298 A HA 0.359 4.679 4.320 0.000 0.000 0.210 298 A C 0.744 178.251 177.584 -0.129 0.000 1.179 298 A CA 0.170 52.122 52.037 -0.142 0.000 0.827 298 A CB -0.206 18.703 19.000 -0.152 0.000 0.856 298 A HN 0.697 nan 8.150 nan 0.000 0.488 299 K N 1.317 121.617 120.400 -0.166 0.000 2.350 299 K HA 0.210 4.530 4.320 0.000 0.000 0.279 299 K C -0.226 176.369 176.600 -0.008 0.000 1.027 299 K CA -0.121 56.126 56.287 -0.067 0.000 0.969 299 K CB 0.603 33.060 32.500 -0.071 0.000 0.954 299 K HN 0.315 nan 8.250 nan 0.000 0.474 300 R N 3.551 124.064 120.500 0.023 0.000 2.442 300 R HA 0.090 4.431 4.340 0.000 0.000 0.291 300 R C -2.285 174.084 176.300 0.116 0.000 1.069 300 R CA -1.778 54.356 56.100 0.056 0.000 1.022 300 R CB 0.072 30.406 30.300 0.056 0.000 0.976 300 R HN 0.346 nan 8.270 nan 0.000 0.443 301 P HA -0.062 nan 4.420 nan 0.000 0.268 301 P C -1.019 176.432 177.300 0.251 0.000 1.204 301 P CA 0.360 63.563 63.100 0.172 0.000 0.768 301 P CB 0.308 32.093 31.700 0.142 0.000 0.842 302 F N 4.381 124.459 119.950 0.214 0.000 2.403 302 F HA 0.355 4.882 4.527 0.000 0.000 0.355 302 F C -0.742 175.297 175.800 0.400 0.000 1.119 302 F CA -0.788 57.361 58.000 0.249 0.000 1.007 302 F CB 0.987 40.133 39.000 0.243 0.000 1.194 302 F HN -0.032 nan 8.300 nan 0.000 0.443 303 V N 6.003 125.848 119.914 -0.115 0.000 2.465 303 V HA 0.359 4.480 4.120 0.000 0.000 0.279 303 V C -0.425 175.614 176.094 -0.092 0.000 1.045 303 V CA -0.776 61.562 62.300 0.063 0.000 0.938 303 V CB 1.367 33.255 31.823 0.108 0.000 0.986 303 V HN 0.590 nan 8.190 nan 0.000 0.467 304 K N 5.039 125.506 120.400 0.111 0.000 2.394 304 K HA 0.580 4.900 4.320 0.000 0.000 0.260 304 K C -1.166 175.390 176.600 -0.073 0.000 0.967 304 K CA -0.474 55.788 56.287 -0.040 0.000 0.855 304 K CB 2.112 34.537 32.500 -0.125 0.000 1.101 304 K HN 0.531 nan 8.250 nan 0.000 0.433 305 L N 3.425 124.515 121.223 -0.221 0.000 2.298 305 L HA 0.299 4.639 4.340 0.000 0.000 0.284 305 L C -0.535 176.178 176.870 -0.262 0.000 1.013 305 L CA -0.698 53.947 54.840 -0.324 0.000 0.824 305 L CB 0.982 42.675 42.059 -0.610 0.000 1.221 305 L HN 0.598 nan 8.230 nan 0.000 0.418 306 N N 3.778 122.370 118.700 -0.180 0.000 2.401 306 N HA 0.026 4.766 4.740 0.000 0.000 0.255 306 N C 0.766 176.163 175.510 -0.189 0.000 1.110 306 N CA -0.142 52.824 53.050 -0.140 0.000 0.949 306 N CB 1.748 40.196 38.487 -0.064 0.000 1.110 306 N HN 0.574 nan 8.380 nan 0.000 0.490 307 V N 1.312 121.089 119.914 -0.229 0.000 3.380 307 V HA 0.068 4.188 4.120 0.000 0.000 0.268 307 V C 1.353 177.423 176.094 -0.039 0.000 1.168 307 V CA 1.064 63.207 62.300 -0.262 0.000 1.156 307 V CB -0.435 31.172 31.823 -0.359 0.000 0.785 307 V HN 0.531 nan 8.190 nan 0.000 0.487 308 E N 1.626 121.810 120.200 -0.028 0.000 2.140 308 E HA -0.042 4.308 4.350 0.000 0.000 0.191 308 E C 2.135 178.743 176.600 0.012 0.000 0.973 308 E CA 1.406 57.811 56.400 0.007 0.000 0.829 308 E CB 0.023 29.724 29.700 0.002 0.000 0.781 308 E HN 0.839 nan 8.360 nan 0.000 0.466 309 T N -2.086 112.469 114.554 0.001 0.000 3.069 309 T HA 0.048 4.398 4.350 0.000 0.000 0.252 309 T C -0.020 174.690 174.700 0.016 0.000 1.053 309 T CA -0.176 61.931 62.100 0.011 0.000 0.964 309 T CB 0.169 69.044 68.868 0.011 0.000 1.005 309 T HN -0.140 nan 8.240 nan 0.000 0.532 310 D N 2.454 122.861 120.400 0.011 0.000 2.697 310 D HA -0.118 4.522 4.640 0.000 0.000 0.238 310 D C -0.070 176.231 176.300 0.001 0.000 1.152 310 D CA 1.532 55.550 54.000 0.029 0.000 0.666 310 D CB -1.698 39.148 40.800 0.077 0.000 1.037 310 D HN 0.818 nan 8.370 nan 0.000 0.423 311 T N -2.884 111.653 114.554 -0.028 0.000 2.863 311 T HA 0.819 5.170 4.350 0.000 0.000 0.285 311 T C -0.313 174.363 174.700 -0.040 0.000 1.009 311 T CA -0.463 61.633 62.100 -0.006 0.000 0.989 311 T CB 2.802 71.682 68.868 0.020 0.000 1.004 311 T HN 0.353 nan 8.240 nan 0.000 0.455 312 A N 1.865 124.684 122.820 -0.002 0.000 2.449 312 A HA 0.818 5.138 4.320 0.000 0.000 0.302 312 A C -0.673 176.967 177.584 0.095 0.000 1.048 312 A CA -0.794 51.238 52.037 -0.009 0.000 0.708 312 A CB 1.693 20.645 19.000 -0.079 0.000 1.274 312 A HN 0.948 nan 8.150 nan 0.000 0.410 313 E N 1.052 121.355 120.200 0.172 0.000 2.312 313 E HA 0.780 5.131 4.350 0.000 0.000 0.267 313 E C -1.639 175.158 176.600 0.328 0.000 0.894 313 E CA -0.608 55.931 56.400 0.233 0.000 0.773 313 E CB 1.841 31.748 29.700 0.345 0.000 1.241 313 E HN 0.606 nan 8.360 nan 0.000 0.432 314 I N 2.814 123.468 120.570 0.140 0.000 2.610 314 I HA 0.477 4.648 4.170 0.000 0.000 0.289 314 I C -0.620 175.403 176.117 -0.156 0.000 1.163 314 I CA -0.767 60.632 61.300 0.165 0.000 1.044 314 I CB 1.754 39.844 38.000 0.150 0.000 1.251 314 I HN 0.358 nan 8.210 nan 0.000 0.424 315 R N 5.183 125.559 120.500 -0.207 0.000 2.799 315 R HA 0.643 4.984 4.340 0.000 0.000 0.270 315 R C -1.136 175.157 176.300 -0.012 0.000 1.010 315 R CA -1.158 54.699 56.100 -0.406 0.000 0.916 315 R CB 2.160 31.807 30.300 -1.088 0.000 1.228 315 R HN 0.442 nan 8.270 nan 0.000 0.469 316 L N 1.776 122.987 121.223 -0.021 0.000 2.483 316 L HA 0.185 4.526 4.340 0.000 0.000 0.276 316 L C 0.777 177.737 176.870 0.149 0.000 1.213 316 L CA 0.217 55.100 54.840 0.072 0.000 0.843 316 L CB 0.153 42.216 42.059 0.006 0.000 1.107 316 L HN 0.369 nan 8.230 nan 0.000 0.487 317 M N 2.019 121.709 119.600 0.151 0.000 2.246 317 M HA -0.037 4.443 4.480 0.000 0.000 0.350 317 M C 0.923 177.244 176.300 0.035 0.000 1.406 317 M CA 0.039 55.379 55.300 0.067 0.000 1.089 317 M CB 0.693 33.282 32.600 -0.018 0.000 1.782 317 M HN 0.762 nan 8.290 nan 0.000 0.457 318 c N 2.694 121.304 118.600 0.017 0.000 2.539 318 c HA 0.012 4.582 4.570 0.000 0.000 0.268 318 c C 1.594 175.691 174.090 0.012 0.000 1.395 318 c CA 0.331 56.674 56.329 0.023 0.000 1.757 318 c CB -0.560 41.963 42.510 0.020 0.000 1.851 318 c HN 0.886 nan 8.230 nan 0.000 0.545 319 T N 1.065 115.587 114.554 -0.055 0.000 2.937 319 T HA -0.019 4.331 4.350 0.000 0.000 0.316 319 T C 1.184 175.798 174.700 -0.143 0.000 1.079 319 T CA 0.729 62.756 62.100 -0.122 0.000 1.131 319 T CB 0.546 69.276 68.868 -0.228 0.000 1.000 319 T HN 0.776 nan 8.240 nan 0.000 0.549 320 E N 1.746 121.787 120.200 -0.266 0.000 2.427 320 E HA 0.002 4.353 4.350 0.000 0.000 0.196 320 E C 0.484 176.502 176.600 -0.970 0.000 1.028 320 E CA 0.432 56.500 56.400 -0.552 0.000 0.864 320 E CB -0.062 29.447 29.700 -0.317 0.000 0.813 320 E HN 0.470 nan 8.360 nan 0.000 0.514 321 T N 2.424 116.616 114.554 -0.603 0.000 3.688 321 T HA 0.094 4.444 4.350 0.000 0.000 0.307 321 T C -0.948 173.466 174.700 -0.477 0.000 1.382 321 T CA -0.456 61.309 62.100 -0.558 0.000 1.136 321 T CB -0.666 67.923 68.868 -0.465 0.000 1.207 321 T HN 0.086 nan 8.240 nan 0.000 0.854 322 Y N 1.391 121.563 120.300 -0.214 0.000 2.620 322 Y HA 0.112 4.662 4.550 -0.000 0.000 0.330 322 Y C 1.224 176.997 175.900 -0.213 0.000 1.186 322 Y CA -1.176 56.813 58.100 -0.185 0.000 1.467 322 Y CB 0.080 38.467 38.460 -0.122 0.000 1.262 322 Y HN 0.440 nan 8.280 nan 0.000 0.550 323 L N 1.231 122.428 121.223 -0.043 0.000 2.616 323 L HA 0.141 4.481 4.340 0.000 0.000 0.229 323 L C 0.541 177.395 176.870 -0.027 0.000 1.110 323 L CA 0.101 54.881 54.840 -0.100 0.000 0.884 323 L CB 0.095 42.077 42.059 -0.129 0.000 1.115 323 L HN 0.567 nan 8.230 nan 0.000 0.481 324 D N -0.127 120.270 120.400 -0.006 0.000 2.387 324 D HA 0.300 4.940 4.640 0.000 0.000 0.251 324 D C -0.421 175.872 176.300 -0.012 0.000 1.141 324 D CA 0.285 54.279 54.000 -0.010 0.000 0.987 324 D CB 1.425 42.209 40.800 -0.026 0.000 1.116 324 D HN -0.205 nan 8.370 nan 0.000 0.491 325 T N 1.976 116.517 114.554 -0.021 0.000 3.011 325 T HA 0.432 4.782 4.350 0.000 0.000 0.303 325 T C -2.554 172.116 174.700 -0.050 0.000 0.997 325 T CA -1.040 61.041 62.100 -0.032 0.000 1.007 325 T CB 2.054 70.901 68.868 -0.035 0.000 1.017 325 T HN 0.168 nan 8.240 nan 0.000 0.443 326 P HA 0.518 nan 4.420 nan 0.000 0.274 326 P C -0.570 176.708 177.300 -0.037 0.000 1.256 326 P CA -0.690 62.383 63.100 -0.045 0.000 0.795 326 P CB 0.618 32.288 31.700 -0.049 0.000 1.038 327 R N -0.946 119.543 120.500 -0.018 0.000 2.710 327 R HA 0.649 4.989 4.340 0.000 0.000 0.270 327 R C -3.031 173.282 176.300 0.022 0.000 1.021 327 R CA -1.953 54.148 56.100 0.001 0.000 0.889 327 R CB 0.562 30.896 30.300 0.057 0.000 1.243 327 R HN 0.161 nan 8.270 nan 0.000 0.464 328 P HA 0.187 nan 4.420 nan 0.000 0.323 328 P C -0.874 176.500 177.300 0.123 0.000 1.309 328 P CA -0.324 62.811 63.100 0.058 0.000 0.739 328 P CB 0.216 31.933 31.700 0.028 0.000 1.454 329 D N -0.195 120.265 120.400 0.099 0.000 2.382 329 D HA 0.095 4.735 4.640 0.000 0.000 0.240 329 D C -0.056 176.304 176.300 0.100 0.000 1.146 329 D CA 0.313 54.355 54.000 0.072 0.000 0.897 329 D CB -0.181 40.640 40.800 0.034 0.000 1.197 329 D HN 0.219 nan 8.370 nan 0.000 0.432 330 D N -0.136 120.221 120.400 -0.072 0.000 2.443 330 D HA 0.287 4.927 4.640 0.000 0.000 0.239 330 D C 1.567 177.737 176.300 -0.216 0.000 1.136 330 D CA 0.578 54.366 54.000 -0.352 0.000 0.879 330 D CB 0.811 41.416 40.800 -0.325 0.000 1.195 330 D HN 0.590 nan 8.370 nan 0.000 0.443 331 G N 1.382 109.989 108.800 -0.323 0.000 2.189 331 G HA2 -0.371 3.589 3.960 0.000 0.000 0.267 331 G HA3 -0.371 3.589 3.960 0.000 0.000 0.267 331 G C 1.057 176.017 174.900 0.100 0.000 0.975 331 G CA 1.035 46.102 45.100 -0.055 0.000 0.644 331 G HN 0.587 nan 8.290 nan 0.000 0.537 332 S N -0.760 115.055 115.700 0.192 0.000 2.528 332 S HA 0.398 4.868 4.470 0.000 0.000 0.219 332 S C 1.036 175.699 174.600 0.105 0.000 0.985 332 S CA 0.122 58.396 58.200 0.123 0.000 0.914 332 S CB 0.153 63.413 63.200 0.099 0.000 0.776 332 S HN 0.506 nan 8.310 nan 0.000 0.526 333 I N 4.335 124.997 120.570 0.154 0.000 2.406 333 I HA 0.125 4.296 4.170 0.000 0.000 0.293 333 I C 0.692 176.831 176.117 0.037 0.000 1.101 333 I CA -0.297 61.011 61.300 0.013 0.000 1.334 333 I CB 0.423 38.318 38.000 -0.174 0.000 1.421 333 I HN 0.262 nan 8.210 nan 0.000 0.513 334 T N 2.731 117.291 114.554 0.010 0.000 2.882 334 T HA 0.728 5.078 4.350 0.000 0.000 0.287 334 T C 0.463 175.161 174.700 -0.003 0.000 1.014 334 T CA 0.034 62.140 62.100 0.009 0.000 1.049 334 T CB 1.849 70.719 68.868 0.002 0.000 1.001 334 T HN 1.021 nan 8.240 nan 0.000 0.525 335 G N 1.948 110.747 108.800 -0.001 0.000 2.466 335 G HA2 0.175 4.135 3.960 0.000 0.000 0.316 335 G HA3 0.175 4.135 3.960 0.000 0.000 0.316 335 G C -2.753 172.144 174.900 -0.005 0.000 1.270 335 G CA -0.488 44.608 45.100 -0.008 0.000 0.982 335 G HN 0.897 nan 8.290 nan 0.000 0.506 336 P HA 0.448 nan 4.420 nan 0.000 0.312 336 P C 1.251 178.544 177.300 -0.011 0.000 1.308 336 P CA 0.126 63.219 63.100 -0.011 0.000 0.743 336 P CB 0.182 31.872 31.700 -0.017 0.000 1.364 337 c N -0.466 118.128 118.600 -0.011 0.000 2.419 337 c HA -0.059 4.512 4.570 0.000 0.000 0.283 337 c C 2.070 176.144 174.090 -0.027 0.000 1.373 337 c CA 0.851 57.176 56.329 -0.007 0.000 1.781 337 c CB -1.405 41.106 42.510 0.001 0.000 1.886 337 c HN 0.616 nan 8.230 nan 0.000 0.520 338 E N 0.408 120.582 120.200 -0.044 0.000 2.474 338 E HA 0.072 4.422 4.350 0.000 0.000 0.194 338 E C 0.457 177.021 176.600 -0.060 0.000 1.041 338 E CA 0.155 56.518 56.400 -0.061 0.000 0.874 338 E CB -0.210 29.444 29.700 -0.077 0.000 0.914 338 E HN 0.377 nan 8.360 nan 0.000 0.498 339 S N 2.338 118.007 115.700 -0.052 0.000 2.549 339 S HA 0.052 4.522 4.470 0.000 0.000 0.286 339 S C 0.931 175.484 174.600 -0.079 0.000 1.314 339 S CA -0.444 57.721 58.200 -0.058 0.000 1.062 339 S CB 0.722 63.893 63.200 -0.049 0.000 0.865 339 S HN 0.185 nan 8.310 nan 0.000 0.498 340 N N 2.629 121.285 118.700 -0.073 0.000 2.022 340 N HA -0.033 4.708 4.740 0.000 0.000 0.194 340 N C 1.705 177.137 175.510 -0.129 0.000 1.057 340 N CA 1.680 54.685 53.050 -0.075 0.000 0.849 340 N CB -0.572 37.897 38.487 -0.030 0.000 1.044 340 N HN 0.688 nan 8.380 nan 0.000 0.424 341 G N -0.516 108.207 108.800 -0.129 0.000 2.732 341 G HA2 0.089 4.050 3.960 0.000 0.000 0.206 341 G HA3 0.089 4.050 3.960 0.000 0.000 0.206 341 G C -0.164 174.694 174.900 -0.069 0.000 1.253 341 G CA -0.066 44.988 45.100 -0.076 0.000 0.796 341 G HN 0.126 nan 8.290 nan 0.000 0.616 342 D N 0.154 120.501 120.400 -0.088 0.000 2.277 342 D HA 0.424 5.064 4.640 0.000 0.000 0.250 342 D C 0.027 176.276 176.300 -0.085 0.000 1.032 342 D CA -0.329 53.629 54.000 -0.070 0.000 0.947 342 D CB 1.611 42.381 40.800 -0.050 0.000 1.159 342 D HN 0.194 nan 8.370 nan 0.000 0.460 343 K N -0.080 120.282 120.400 -0.064 0.000 3.088 343 K HA -0.189 4.131 4.320 0.000 0.000 0.273 343 K C 1.148 177.699 176.600 -0.082 0.000 1.111 343 K CA 0.589 56.837 56.287 -0.065 0.000 0.803 343 K CB -1.224 31.243 32.500 -0.054 0.000 1.226 343 K HN 0.616 nan 8.250 nan 0.000 0.485 344 G N 0.672 109.419 108.800 -0.088 0.000 2.511 344 G HA2 -0.116 3.844 3.960 0.000 0.000 0.217 344 G HA3 -0.116 3.844 3.960 0.000 0.000 0.217 344 G C 0.458 175.279 174.900 -0.130 0.000 1.133 344 G CA 0.542 45.582 45.100 -0.101 0.000 0.792 344 G HN 0.473 nan 8.290 nan 0.000 0.539 345 S N -0.238 115.383 115.700 -0.131 0.000 2.592 345 S HA 0.553 5.023 4.470 0.000 0.000 0.271 345 S C 0.629 175.155 174.600 -0.123 0.000 1.326 345 S CA 0.319 58.424 58.200 -0.159 0.000 1.024 345 S CB 1.164 64.278 63.200 -0.142 0.000 0.921 345 S HN 1.756 nan 8.310 nan 0.000 0.527 346 G N 0.517 109.244 108.800 -0.122 0.000 2.829 346 G HA2 0.430 4.390 3.960 0.000 0.000 0.628 346 G HA3 0.430 4.390 3.960 0.000 0.000 0.628 346 G C -0.027 174.821 174.900 -0.086 0.000 1.412 346 G CA -0.301 44.746 45.100 -0.088 0.000 0.864 346 G HN 2.240 nan 8.290 nan 0.000 0.544 347 G N -1.490 107.280 108.800 -0.051 0.000 2.340 347 G HA2 0.710 4.670 3.960 0.000 0.000 0.299 347 G HA3 0.710 4.670 3.960 0.000 0.000 0.299 347 G C -1.459 173.446 174.900 0.009 0.000 1.291 347 G CA 0.159 45.238 45.100 -0.035 0.000 0.841 347 G HN 1.866 nan 8.290 nan 0.000 0.500 348 I N -0.344 120.233 120.570 0.013 0.000 2.828 348 I HA 0.429 4.599 4.170 0.000 0.000 0.295 348 I C -0.656 175.408 176.117 -0.089 0.000 1.459 348 I CA -0.873 60.455 61.300 0.047 0.000 1.015 348 I CB 2.218 40.261 38.000 0.071 0.000 1.345 348 I HN 0.594 nan 8.210 nan 0.000 0.449 349 K N 3.952 124.115 120.400 -0.395 0.000 2.350 349 K HA 0.535 4.856 4.320 0.000 0.000 0.279 349 K C -0.356 176.169 176.600 -0.125 0.000 1.027 349 K CA -0.019 55.999 56.287 -0.448 0.000 0.969 349 K CB 1.050 32.929 32.500 -1.035 0.000 0.954 349 K HN 0.764 nan 8.250 nan 0.000 0.474 350 G N 1.660 110.464 108.800 0.008 0.000 2.542 350 G HA2 0.502 4.463 3.960 0.000 0.000 0.311 350 G HA3 0.502 4.463 3.960 0.000 0.000 0.311 350 G C -0.509 174.510 174.900 0.197 0.000 1.298 350 G CA -0.901 44.266 45.100 0.112 0.000 0.973 350 G HN 0.727 nan 8.290 nan 0.000 0.487 351 G N -0.710 108.222 108.800 0.221 0.000 2.527 351 G HA2 0.531 4.492 3.960 0.000 0.000 0.248 351 G HA3 0.531 4.492 3.960 0.000 0.000 0.248 351 G C -1.111 174.000 174.900 0.352 0.000 1.231 351 G CA -0.067 45.179 45.100 0.244 0.000 0.838 351 G HN 1.043 nan 8.290 nan 0.000 0.570 352 F N 1.179 121.173 119.950 0.074 0.000 2.660 352 F HA 0.515 5.042 4.527 0.001 0.000 0.320 352 F C -1.482 174.262 175.800 -0.093 0.000 1.099 352 F CA -1.071 56.890 58.000 -0.065 0.000 1.061 352 F CB 0.926 39.906 39.000 -0.034 0.000 1.300 352 F HN 0.690 nan 8.300 nan 0.000 0.479 353 V N 5.079 124.537 119.914 -0.759 0.000 3.147 353 V HA 0.531 4.651 4.120 0.000 0.000 0.299 353 V C -1.689 174.021 176.094 -0.640 0.000 1.302 353 V CA -0.563 61.354 62.300 -0.639 0.000 1.015 353 V CB 2.582 34.323 31.823 -0.136 0.000 1.086 353 V HN 0.906 nan 8.190 nan 0.000 0.437 354 H N 2.790 121.713 119.070 -0.245 0.000 2.472 354 H HA 0.565 5.122 4.556 0.001 0.000 0.338 354 H C -0.445 174.940 175.328 0.095 0.000 1.133 354 H CA -0.259 55.744 56.048 -0.074 0.000 1.216 354 H CB 1.648 31.363 29.762 -0.077 0.000 1.497 354 H HN 0.611 nan 8.280 nan 0.000 0.500 355 Q N 3.142 123.130 119.800 0.314 0.000 2.425 355 Q HA 0.288 4.628 4.340 0.000 0.000 0.254 355 Q C -0.808 175.332 176.000 0.233 0.000 1.032 355 Q CA -0.830 55.156 55.803 0.305 0.000 0.798 355 Q CB 0.471 29.504 28.738 0.491 0.000 1.210 355 Q HN 0.595 nan 8.270 nan 0.000 0.491 356 R N 3.683 124.285 120.500 0.171 0.000 2.196 356 R HA 0.374 4.715 4.340 0.000 0.000 0.340 356 R C -0.452 175.916 176.300 0.113 0.000 1.043 356 R CA 0.151 56.325 56.100 0.123 0.000 0.883 356 R CB 0.849 31.195 30.300 0.077 0.000 1.078 356 R HN 0.499 nan 8.270 nan 0.000 0.462 357 M N 0.929 120.600 119.600 0.119 0.000 2.705 357 M HA 0.352 4.832 4.480 0.000 0.000 0.311 357 M C 1.246 177.585 176.300 0.065 0.000 1.214 357 M CA -0.421 54.938 55.300 0.098 0.000 0.920 357 M CB 1.781 34.453 32.600 0.121 0.000 1.687 357 M HN 0.688 nan 8.290 nan 0.000 0.481 358 A N 0.287 123.135 122.820 0.047 0.000 1.870 358 A HA -0.156 4.164 4.320 0.000 0.000 0.219 358 A C 1.513 179.113 177.584 0.028 0.000 1.224 358 A CA 2.377 54.432 52.037 0.029 0.000 0.650 358 A CB -0.673 18.339 19.000 0.021 0.000 0.836 358 A HN 0.716 nan 8.150 nan 0.000 0.454 359 S N -0.978 114.741 115.700 0.032 0.000 2.661 359 S HA 0.394 4.865 4.470 0.000 0.000 0.245 359 S C -0.257 174.369 174.600 0.044 0.000 1.117 359 S CA -0.367 57.851 58.200 0.030 0.000 1.091 359 S CB 0.013 63.224 63.200 0.019 0.000 0.887 359 S HN 0.544 nan 8.310 nan 0.000 0.491 360 K N 1.336 121.776 120.400 0.067 0.000 2.569 360 K HA 0.450 4.770 4.320 0.000 0.000 0.259 360 K C -2.076 174.609 176.600 0.142 0.000 0.932 360 K CA -0.510 55.839 56.287 0.103 0.000 0.833 360 K CB 1.747 34.312 32.500 0.108 0.000 1.340 360 K HN 0.252 nan 8.250 nan 0.000 0.429 361 I N 2.583 123.243 120.570 0.150 0.000 2.406 361 I HA 0.481 4.652 4.170 0.000 0.000 0.290 361 I C -0.127 176.069 176.117 0.131 0.000 0.999 361 I CA -0.297 61.094 61.300 0.152 0.000 1.124 361 I CB 1.541 39.608 38.000 0.113 0.000 1.289 361 I HN 0.709 nan 8.210 nan 0.000 0.441 362 G N 6.413 115.256 108.800 0.072 0.000 2.377 362 G HA2 0.519 4.479 3.960 0.000 0.000 0.299 362 G HA3 0.519 4.479 3.960 0.000 0.000 0.299 362 G C -0.721 174.021 174.900 -0.265 0.000 1.150 362 G CA -0.636 44.207 45.100 -0.428 0.000 0.847 362 G HN 0.628 nan 8.290 nan 0.000 0.501 363 R N 1.165 121.394 120.500 -0.451 0.000 2.371 363 R HA 0.218 4.558 4.340 0.000 0.000 0.312 363 R C -1.300 174.664 176.300 -0.559 0.000 0.980 363 R CA -0.527 55.400 56.100 -0.288 0.000 0.867 363 R CB 1.440 31.725 30.300 -0.026 0.000 1.163 363 R HN 0.563 nan 8.270 nan 0.000 0.492 364 W N 3.159 124.200 121.300 -0.432 0.000 2.365 364 W HA 0.361 5.021 4.660 0.000 0.000 0.316 364 W C -0.181 176.118 176.519 -0.368 0.000 1.164 364 W CA -0.043 57.072 57.345 -0.382 0.000 1.204 364 W CB 0.627 29.784 29.460 -0.505 0.000 1.213 364 W HN 0.423 nan 8.180 nan 0.000 0.539 365 Y N 0.844 121.279 120.300 0.225 0.000 2.605 365 Y HA 0.608 5.159 4.550 0.001 0.000 0.343 365 Y C 0.272 176.294 175.900 0.203 0.000 1.036 365 Y CA -1.335 56.898 58.100 0.222 0.000 1.065 365 Y CB 2.075 40.607 38.460 0.121 0.000 1.288 365 Y HN 0.320 nan 8.280 nan 0.000 0.481 366 S N 1.314 117.222 115.700 0.347 0.000 2.599 366 S HA 0.936 5.406 4.470 0.000 0.000 0.287 366 S C -1.148 173.582 174.600 0.217 0.000 1.105 366 S CA -1.022 57.342 58.200 0.275 0.000 0.899 366 S CB 2.737 66.037 63.200 0.167 0.000 1.100 366 S HN 0.873 nan 8.310 nan 0.000 0.482 367 R N -0.367 120.262 120.500 0.214 0.000 2.629 367 R HA 0.525 4.865 4.340 0.000 0.000 0.266 367 R C -0.795 175.586 176.300 0.134 0.000 1.051 367 R CA -0.622 55.549 56.100 0.119 0.000 0.895 367 R CB 0.622 30.917 30.300 -0.009 0.000 1.246 367 R HN 0.810 nan 8.270 nan 0.000 0.459 368 T N 0.632 115.238 114.554 0.087 0.000 2.939 368 T HA -0.016 4.335 4.350 0.000 0.000 0.312 368 T C 1.123 175.870 174.700 0.077 0.000 1.064 368 T CA -0.289 61.855 62.100 0.073 0.000 1.136 368 T CB 0.403 69.291 68.868 0.033 0.000 1.035 368 T HN 0.618 nan 8.240 nan 0.000 0.538 369 M N 1.917 121.560 119.600 0.071 0.000 2.229 369 M HA 0.123 4.603 4.480 0.000 0.000 0.264 369 M C 1.430 177.759 176.300 0.048 0.000 1.063 369 M CA 0.887 56.228 55.300 0.068 0.000 1.114 369 M CB -0.655 31.976 32.600 0.051 0.000 1.387 369 M HN 0.825 nan 8.290 nan 0.000 0.420 370 S N -0.400 115.319 115.700 0.031 0.000 2.554 370 S HA 0.192 4.662 4.470 0.000 0.000 0.278 370 S C 1.030 175.634 174.600 0.007 0.000 1.242 370 S CA -0.482 57.727 58.200 0.016 0.000 1.051 370 S CB 0.873 64.076 63.200 0.004 0.000 0.986 370 S HN 0.303 nan 8.310 nan 0.000 0.502 371 K N 1.968 122.371 120.400 0.005 0.000 2.288 371 K HA 0.018 4.338 4.320 0.000 0.000 0.201 371 K C 0.890 177.482 176.600 -0.013 0.000 1.048 371 K CA 1.158 57.446 56.287 0.001 0.000 0.956 371 K CB 0.072 32.576 32.500 0.008 0.000 0.746 371 K HN 0.614 nan 8.250 nan 0.000 0.461 372 T N -0.342 114.198 114.554 -0.023 0.000 2.958 372 T HA 0.156 4.506 4.350 0.000 0.000 0.256 372 T C 0.097 174.760 174.700 -0.062 0.000 0.983 372 T CA -0.037 62.040 62.100 -0.039 0.000 0.924 372 T CB 0.756 69.605 68.868 -0.032 0.000 1.136 372 T HN -0.039 nan 8.240 nan 0.000 0.506 373 K N 1.244 121.608 120.400 -0.061 0.000 2.350 373 K HA 0.514 4.835 4.320 0.000 0.000 0.241 373 K C -0.398 176.128 176.600 -0.123 0.000 0.994 373 K CA -0.907 55.324 56.287 -0.094 0.000 0.839 373 K CB 1.950 34.418 32.500 -0.053 0.000 1.244 373 K HN -0.119 nan 8.250 nan 0.000 0.443 374 R N 1.561 121.924 120.500 -0.228 0.000 4.680 374 R HA 0.215 4.555 4.340 0.000 0.000 0.222 374 R C -0.393 175.874 176.300 -0.056 0.000 1.803 374 R CA -0.016 55.904 56.100 -0.300 0.000 1.560 374 R CB -0.079 29.648 30.300 -0.956 0.000 1.412 374 R HN 0.206 nan 8.270 nan 0.000 0.815 375 M N 0.554 120.156 119.600 0.003 0.000 2.311 375 M HA 0.371 4.852 4.480 0.000 0.000 0.325 375 M C 0.547 176.883 176.300 0.061 0.000 1.061 375 M CA -0.500 54.836 55.300 0.059 0.000 0.957 375 M CB 1.498 34.124 32.600 0.043 0.000 1.646 375 M HN 0.502 nan 8.290 nan 0.000 0.434 376 G N 2.930 111.776 108.800 0.077 0.000 2.819 376 G HA2 -0.027 3.933 3.960 0.000 0.000 0.682 376 G HA3 -0.027 3.933 3.960 0.000 0.000 0.682 376 G C -1.201 173.744 174.900 0.075 0.000 1.481 376 G CA -0.643 44.497 45.100 0.066 0.000 0.904 376 G HN 0.739 nan 8.290 nan 0.000 0.563 377 M N 0.822 120.456 119.600 0.056 0.000 2.255 377 M HA 0.651 5.131 4.480 0.000 0.000 0.275 377 M C 0.040 176.349 176.300 0.015 0.000 1.050 377 M CA 0.415 55.750 55.300 0.058 0.000 0.978 377 M CB 1.750 34.385 32.600 0.059 0.000 1.761 377 M HN 1.750 nan 8.290 nan 0.000 0.479 378 G N 3.289 112.133 108.800 0.073 0.000 2.400 378 G HA2 0.649 4.609 3.960 0.000 0.000 0.333 378 G HA3 0.649 4.609 3.960 0.000 0.000 0.333 378 G C -2.025 172.868 174.900 -0.011 0.000 1.143 378 G CA -0.624 44.466 45.100 -0.016 0.000 0.914 378 G HN 0.735 nan 8.290 nan 0.000 0.480 379 L N 1.367 122.474 121.223 -0.194 0.000 2.295 379 L HA 0.706 5.046 4.340 0.000 0.000 0.285 379 L C -1.206 175.538 176.870 -0.211 0.000 1.035 379 L CA -0.938 53.852 54.840 -0.082 0.000 0.806 379 L CB 0.614 42.606 42.059 -0.111 0.000 1.214 379 L HN 0.529 nan 8.230 nan 0.000 0.426 380 Y N 3.407 123.750 120.300 0.072 0.000 2.630 380 Y HA 0.808 5.358 4.550 0.000 0.000 0.337 380 Y C -0.468 175.395 175.900 -0.062 0.000 1.051 380 Y CA -0.806 57.305 58.100 0.018 0.000 1.121 380 Y CB 2.237 40.702 38.460 0.009 0.000 1.299 380 Y HN 0.426 nan 8.280 nan 0.000 0.498 381 V N 1.420 121.287 119.914 -0.079 0.000 3.077 381 V HA 0.647 4.768 4.120 0.000 0.000 0.299 381 V C -1.938 173.947 176.094 -0.349 0.000 1.276 381 V CA -0.726 61.260 62.300 -0.522 0.000 0.993 381 V CB 2.307 33.299 31.823 -1.384 0.000 1.076 381 V HN 0.795 nan 8.190 nan 0.000 0.434 382 K N 3.728 123.868 120.400 -0.433 0.000 2.525 382 K HA 0.638 4.958 4.320 0.000 0.000 0.254 382 K C -2.325 174.048 176.600 -0.379 0.000 0.934 382 K CA -0.511 55.627 56.287 -0.249 0.000 0.802 382 K CB 1.980 34.431 32.500 -0.081 0.000 1.295 382 K HN 0.657 nan 8.250 nan 0.000 0.433 383 Y N 3.138 123.378 120.300 -0.100 0.000 2.341 383 Y HA 0.267 4.817 4.550 0.000 0.000 0.337 383 Y C 0.108 175.989 175.900 -0.033 0.000 1.014 383 Y CA 0.065 58.127 58.100 -0.065 0.000 1.111 383 Y CB 1.211 39.635 38.460 -0.060 0.000 1.194 383 Y HN 0.792 nan 8.280 nan 0.000 0.462 384 D N 0.832 121.294 120.400 0.104 0.000 4.111 384 D HA -0.136 4.505 4.640 0.000 0.000 0.290 384 D C 0.530 176.837 176.300 0.012 0.000 2.255 384 D CA 1.794 55.828 54.000 0.057 0.000 1.109 384 D CB -0.612 40.226 40.800 0.064 0.000 1.034 384 D HN 1.094 nan 8.370 nan 0.000 1.222 385 G N -0.181 108.619 108.800 -0.001 0.000 2.760 385 G HA2 0.087 4.047 3.960 0.000 0.000 0.246 385 G HA3 0.087 4.047 3.960 0.000 0.000 0.246 385 G C -1.113 173.751 174.900 -0.061 0.000 1.359 385 G CA 0.411 45.495 45.100 -0.026 0.000 0.861 385 G HN 0.868 nan 8.290 nan 0.000 0.541 386 D N 0.258 120.613 120.400 -0.075 0.000 2.414 386 D HA 0.621 5.261 4.640 0.000 0.000 0.232 386 D C -1.037 175.160 176.300 -0.172 0.000 1.070 386 D CA -2.257 51.668 54.000 -0.125 0.000 0.839 386 D CB 1.656 42.431 40.800 -0.041 0.000 1.079 386 D HN 0.024 nan 8.370 nan 0.000 0.521 387 P HA -0.041 nan 4.420 nan 0.000 0.225 387 P C 0.903 178.087 177.300 -0.193 0.000 1.148 387 P CA 0.524 63.361 63.100 -0.439 0.000 0.779 387 P CB 0.118 31.188 31.700 -1.051 0.000 0.780 388 W N 0.119 121.285 121.300 -0.224 0.000 2.678 388 W HA 0.065 4.725 4.660 0.000 0.000 0.256 388 W C 1.685 178.158 176.519 -0.076 0.000 1.280 388 W CA 1.711 58.992 57.345 -0.107 0.000 1.345 388 W CB -1.331 28.111 29.460 -0.031 0.000 1.118 388 W HN 0.165 nan 8.180 nan 0.000 0.629 389 T N -5.262 109.370 114.554 0.131 0.000 2.966 389 T HA 0.088 4.438 4.350 0.000 0.000 0.254 389 T C -0.067 174.642 174.700 0.016 0.000 0.961 389 T CA -0.157 61.985 62.100 0.069 0.000 0.915 389 T CB 0.076 68.987 68.868 0.072 0.000 1.186 389 T HN -0.361 nan 8.240 nan 0.000 0.505 390 D N 3.121 123.511 120.400 -0.016 0.000 2.338 390 D HA 0.346 4.986 4.640 0.000 0.000 0.255 390 D C 1.178 177.448 176.300 -0.049 0.000 1.237 390 D CA 0.115 54.092 54.000 -0.039 0.000 0.883 390 D CB 1.477 42.239 40.800 -0.064 0.000 1.087 390 D HN 0.434 nan 8.370 nan 0.000 0.485 391 S N 1.014 116.692 115.700 -0.037 0.000 2.558 391 S HA -0.024 4.446 4.470 0.000 0.000 0.217 391 S C 0.553 175.112 174.600 -0.070 0.000 0.975 391 S CA -0.474 57.700 58.200 -0.042 0.000 0.912 391 S CB 0.130 63.318 63.200 -0.021 0.000 0.776 391 S HN 0.285 nan 8.310 nan 0.000 0.526 392 D N 3.290 123.652 120.400 -0.065 0.000 2.583 392 D HA 0.317 4.957 4.640 0.000 0.000 0.232 392 D C 0.504 176.745 176.300 -0.098 0.000 1.128 392 D CA 0.585 54.545 54.000 -0.067 0.000 0.859 392 D CB 0.617 41.386 40.800 -0.051 0.000 1.169 392 D HN 0.493 nan 8.370 nan 0.000 0.481 393 A N 2.774 125.535 122.820 -0.098 0.000 2.520 393 A HA 0.108 4.428 4.320 0.000 0.000 0.235 393 A C 0.026 177.556 177.584 -0.091 0.000 1.065 393 A CA -0.278 51.689 52.037 -0.117 0.000 0.764 393 A CB 0.191 19.137 19.000 -0.089 0.000 1.002 393 A HN 0.436 nan 8.150 nan 0.000 0.502 394 L N 1.518 122.675 121.223 -0.110 0.000 2.397 394 L HA 0.421 4.761 4.340 0.000 0.000 0.271 394 L C 1.016 177.930 176.870 0.073 0.000 1.148 394 L CA 0.377 55.188 54.840 -0.049 0.000 0.825 394 L CB 0.766 42.757 42.059 -0.115 0.000 1.117 394 L HN 0.775 nan 8.230 nan 0.000 0.456 395 A N 4.184 127.033 122.820 0.048 0.000 2.444 395 A HA 0.295 4.615 4.320 0.000 0.000 0.273 395 A C -0.207 177.399 177.584 0.036 0.000 1.136 395 A CA -0.405 51.653 52.037 0.036 0.000 0.799 395 A CB -0.444 18.550 19.000 -0.009 0.000 1.081 395 A HN 0.615 nan 8.150 nan 0.000 0.509 396 L N 3.866 125.083 121.223 -0.010 0.000 2.477 396 L HA 0.235 4.575 4.340 0.000 0.000 0.272 396 L C 1.203 177.938 176.870 -0.225 0.000 1.157 396 L CA 1.236 55.881 54.840 -0.324 0.000 0.889 396 L CB 0.734 42.644 42.059 -0.248 0.000 1.158 396 L HN 0.659 nan 8.230 nan 0.000 0.473 397 S N 3.024 118.568 115.700 -0.260 0.000 2.499 397 S HA 0.549 5.019 4.470 0.000 0.000 0.225 397 S C 0.502 175.079 174.600 -0.038 0.000 1.050 397 S CA 0.364 58.534 58.200 -0.050 0.000 0.928 397 S CB -0.053 63.223 63.200 0.126 0.000 0.803 397 S HN 1.096 nan 8.310 nan 0.000 0.506 398 G N -0.036 108.685 108.800 -0.132 0.000 2.387 398 G HA2 0.414 4.375 3.960 0.000 0.000 0.294 398 G HA3 0.414 4.375 3.960 0.000 0.000 0.294 398 G C -1.865 172.956 174.900 -0.132 0.000 1.509 398 G CA -0.543 44.508 45.100 -0.083 0.000 0.806 398 G HN 0.194 nan 8.290 nan 0.000 0.546 399 V N 2.482 122.353 119.914 -0.073 0.000 2.353 399 V HA 0.249 4.369 4.120 0.000 0.000 0.264 399 V C 1.263 177.308 176.094 -0.083 0.000 1.049 399 V CA -0.107 62.152 62.300 -0.068 0.000 0.896 399 V CB 0.894 32.707 31.823 -0.016 0.000 1.025 399 V HN 0.799 nan 8.190 nan 0.000 0.475 400 M N 3.829 123.316 119.600 -0.188 0.000 2.248 400 M HA 0.126 4.607 4.480 0.000 0.000 0.265 400 M C 0.069 176.335 176.300 -0.058 0.000 1.079 400 M CA 1.286 56.370 55.300 -0.361 0.000 1.150 400 M CB 0.404 32.601 32.600 -0.673 0.000 1.366 400 M HN 0.440 nan 8.290 nan 0.000 0.433 401 V N 0.703 120.605 119.914 -0.021 0.000 2.623 401 V HA 0.226 4.346 4.120 0.000 0.000 0.304 401 V C -0.047 176.061 176.094 0.024 0.000 1.054 401 V CA -1.135 61.185 62.300 0.033 0.000 0.882 401 V CB 1.691 33.552 31.823 0.063 0.000 1.002 401 V HN 0.378 nan 8.190 nan 0.000 0.424 402 S N 4.594 120.305 115.700 0.018 0.000 2.584 402 S HA 0.206 4.677 4.470 0.000 0.000 0.270 402 S C 1.157 175.774 174.600 0.028 0.000 1.346 402 S CA -0.180 58.030 58.200 0.018 0.000 1.018 402 S CB 0.730 63.935 63.200 0.008 0.000 0.899 402 S HN 0.731 nan 8.310 nan 0.000 0.542 403 M N 1.008 120.625 119.600 0.028 0.000 2.419 403 M HA -0.107 4.373 4.480 0.000 0.000 0.260 403 M C 1.275 177.594 176.300 0.032 0.000 1.073 403 M CA 1.684 57.002 55.300 0.031 0.000 1.056 403 M CB -0.893 31.723 32.600 0.026 0.000 1.394 403 M HN 0.856 nan 8.290 nan 0.000 0.444 404 E N -0.248 119.968 120.200 0.027 0.000 2.442 404 E HA 0.070 4.420 4.350 0.000 0.000 0.195 404 E C 0.060 176.680 176.600 0.032 0.000 1.030 404 E CA 0.308 56.723 56.400 0.025 0.000 0.869 404 E CB 0.202 29.911 29.700 0.016 0.000 0.857 404 E HN 0.429 nan 8.360 nan 0.000 0.505 405 E N 0.617 120.841 120.200 0.039 0.000 2.235 405 E HA 0.283 4.633 4.350 0.000 0.000 0.265 405 E C -2.441 174.209 176.600 0.085 0.000 0.940 405 E CA -2.483 53.947 56.400 0.049 0.000 0.819 405 E CB 1.139 30.861 29.700 0.037 0.000 1.206 405 E HN -0.082 nan 8.360 nan 0.000 0.409 406 P HA 0.180 nan 4.420 nan 0.000 0.276 406 P C -0.444 177.001 177.300 0.241 0.000 1.230 406 P CA -0.323 62.903 63.100 0.211 0.000 0.776 406 P CB 0.677 32.467 31.700 0.150 0.000 0.888 407 G N 2.514 111.509 108.800 0.324 0.000 2.990 407 G HA2 0.385 4.346 3.960 0.000 0.000 0.300 407 G HA3 0.385 4.346 3.960 0.000 0.000 0.300 407 G C -0.779 174.343 174.900 0.370 0.000 1.498 407 G CA -0.410 44.865 45.100 0.292 0.000 1.074 407 G HN 0.327 nan 8.290 nan 0.000 0.542 408 W N 0.936 122.304 121.300 0.114 0.000 1.915 408 W HA 0.481 5.142 4.660 0.001 0.000 0.645 408 W C 0.448 177.162 176.519 0.325 0.000 1.464 408 W CA -0.703 56.747 57.345 0.176 0.000 0.979 408 W CB -0.623 28.887 29.460 0.084 0.000 3.499 408 W HN 0.313 nan 8.180 nan 0.000 0.750 409 Y N 1.633 122.194 120.300 0.435 0.000 2.683 409 Y HA 0.214 4.764 4.550 0.000 0.000 0.340 409 Y C 0.821 176.922 175.900 0.335 0.000 1.245 409 Y CA -0.517 57.792 58.100 0.349 0.000 1.485 409 Y CB -0.261 38.428 38.460 0.381 0.000 1.328 409 Y HN 0.034 nan 8.280 nan 0.000 0.603 410 S N 3.421 119.353 115.700 0.386 0.000 2.595 410 S HA 0.913 5.383 4.470 0.000 0.000 0.281 410 S C -1.198 173.600 174.600 0.329 0.000 1.117 410 S CA -0.857 57.507 58.200 0.273 0.000 0.873 410 S CB 2.162 65.452 63.200 0.149 0.000 1.108 410 S HN 0.493 nan 8.310 nan 0.000 0.477 411 F N -1.481 118.639 119.950 0.285 0.000 2.645 411 F HA 0.919 5.446 4.527 0.000 0.000 0.310 411 F C -0.117 175.888 175.800 0.342 0.000 1.102 411 F CA -0.936 57.233 58.000 0.282 0.000 0.952 411 F CB 0.947 40.128 39.000 0.302 0.000 1.326 411 F HN 0.890 nan 8.300 nan 0.000 0.456 412 G N 0.713 109.804 108.800 0.484 0.000 2.434 412 G HA2 0.749 4.710 3.960 0.000 0.000 0.330 412 G HA3 0.749 4.710 3.960 0.000 0.000 0.330 412 G C -1.714 173.558 174.900 0.619 0.000 1.155 412 G CA -0.888 44.440 45.100 0.379 0.000 0.917 412 G HN 1.134 nan 8.290 nan 0.000 0.493 413 F N -1.897 118.191 119.950 0.231 0.000 2.817 413 F HA 0.750 5.277 4.527 0.000 0.000 0.317 413 F C -1.129 174.757 175.800 0.144 0.000 1.168 413 F CA -1.340 56.798 58.000 0.229 0.000 0.911 413 F CB 1.542 40.741 39.000 0.331 0.000 1.337 413 F HN 0.415 nan 8.300 nan 0.000 0.464 414 E N 2.194 122.533 120.200 0.232 0.000 2.265 414 E HA 0.472 4.822 4.350 0.000 0.000 0.262 414 E C -1.129 175.566 176.600 0.158 0.000 0.889 414 E CA -0.674 55.766 56.400 0.066 0.000 0.789 414 E CB 2.787 32.547 29.700 0.099 0.000 1.221 414 E HN 0.499 nan 8.360 nan 0.000 0.414 415 I N 2.792 123.403 120.570 0.069 0.000 2.581 415 I HA 0.163 4.333 4.170 0.000 0.000 0.288 415 I C 0.307 176.455 176.117 0.051 0.000 1.047 415 I CA -0.550 60.813 61.300 0.105 0.000 1.374 415 I CB 0.516 38.557 38.000 0.069 0.000 1.423 415 I HN 0.212 nan 8.210 nan 0.000 0.549 416 K N 4.314 124.746 120.400 0.053 0.000 2.281 416 K HA 0.334 4.655 4.320 0.000 0.000 0.272 416 K C -0.722 175.886 176.600 0.015 0.000 1.048 416 K CA -0.736 55.569 56.287 0.029 0.000 0.898 416 K CB 1.507 34.021 32.500 0.024 0.000 1.128 416 K HN 0.435 nan 8.250 nan 0.000 0.460 417 D N 2.058 122.462 120.400 0.005 0.000 2.414 417 D HA 0.076 4.716 4.640 0.000 0.000 0.259 417 D C 1.089 177.390 176.300 0.002 0.000 1.269 417 D CA -0.297 53.703 54.000 -0.001 0.000 1.028 417 D CB 0.952 41.746 40.800 -0.009 0.000 1.093 417 D HN 0.274 nan 8.370 nan 0.000 0.545 418 K N -0.295 120.105 120.400 -0.000 0.000 2.032 418 K HA -0.115 4.205 4.320 0.000 0.000 0.209 418 K C 1.027 177.628 176.600 0.002 0.000 1.048 418 K CA 1.371 57.658 56.287 0.000 0.000 0.927 418 K CB 0.094 32.593 32.500 -0.001 0.000 0.712 418 K HN 0.257 nan 8.250 nan 0.000 0.441 419 K N -0.874 119.527 120.400 0.002 0.000 2.483 419 K HA 0.111 4.431 4.320 0.000 0.000 0.206 419 K C -0.478 176.125 176.600 0.006 0.000 1.086 419 K CA -0.209 56.080 56.287 0.004 0.000 1.052 419 K CB 1.043 33.543 32.500 0.001 0.000 0.904 419 K HN 0.251 nan 8.250 nan 0.000 0.557 420 c N -1.379 117.225 118.600 0.007 0.000 3.288 420 c HA 0.546 5.116 4.570 0.000 0.000 0.318 420 c C -1.576 172.520 174.090 0.009 0.000 1.356 420 c CA -1.320 55.014 56.329 0.010 0.000 1.359 420 c CB 1.520 44.035 42.510 0.009 0.000 1.688 420 c HN 0.030 nan 8.230 nan 0.000 0.467 421 D N 1.143 121.552 120.400 0.015 0.000 2.193 421 D HA 0.515 5.155 4.640 0.000 0.000 0.244 421 D C -0.580 175.713 176.300 -0.013 0.000 1.064 421 D CA -0.077 53.932 54.000 0.015 0.000 0.845 421 D CB 2.097 42.921 40.800 0.039 0.000 1.148 421 D HN 0.504 nan 8.370 nan 0.000 0.464 422 V N 4.985 124.871 119.914 -0.047 0.000 2.318 422 V HA 0.243 4.363 4.120 0.000 0.000 0.271 422 V C -2.117 173.857 176.094 -0.201 0.000 1.030 422 V CA -1.583 60.643 62.300 -0.123 0.000 0.844 422 V CB 1.287 33.026 31.823 -0.141 0.000 1.015 422 V HN 0.361 nan 8.190 nan 0.000 0.460 423 P HA 0.276 nan 4.420 nan 0.000 0.276 423 P C -0.632 176.352 177.300 -0.526 0.000 1.235 423 P CA -0.037 62.915 63.100 -0.247 0.000 0.772 423 P CB 0.803 32.458 31.700 -0.075 0.000 0.871 424 c N 3.960 122.195 118.600 -0.608 0.000 2.913 424 c HA 0.647 5.217 4.570 0.000 0.000 0.322 424 c C -0.145 173.731 174.090 -0.356 0.000 1.292 424 c CA -0.608 55.272 56.329 -0.748 0.000 1.649 424 c CB 1.726 43.439 42.510 -1.329 0.000 2.139 424 c HN 0.446 nan 8.230 nan 0.000 0.475 425 I N 1.921 122.467 120.570 -0.041 0.000 2.468 425 I HA 0.413 4.584 4.170 0.000 0.000 0.285 425 I C 0.461 176.612 176.117 0.057 0.000 1.039 425 I CA 0.407 61.759 61.300 0.087 0.000 1.074 425 I CB 1.141 39.245 38.000 0.175 0.000 1.228 425 I HN 0.920 nan 8.210 nan 0.000 0.436 426 G N 6.678 115.322 108.800 -0.261 0.000 2.425 426 G HA2 0.757 4.717 3.960 0.000 0.000 0.302 426 G HA3 0.757 4.717 3.960 0.000 0.000 0.302 426 G C -0.675 173.853 174.900 -0.621 0.000 1.159 426 G CA -0.380 44.365 45.100 -0.591 0.000 0.865 426 G HN 0.503 nan 8.290 nan 0.000 0.515 427 I N 0.409 120.912 120.570 -0.112 0.000 2.500 427 I HA 0.195 4.365 4.170 0.000 0.000 0.286 427 I C -0.049 176.209 176.117 0.235 0.000 1.063 427 I CA -0.551 60.805 61.300 0.093 0.000 1.062 427 I CB 2.387 40.468 38.000 0.135 0.000 1.223 427 I HN 0.517 nan 8.210 nan 0.000 0.435 428 E N 7.658 128.074 120.200 0.359 0.000 2.265 428 E HA 0.222 4.572 4.350 0.000 0.000 0.272 428 E C -0.858 175.863 176.600 0.201 0.000 1.067 428 E CA -0.143 56.452 56.400 0.325 0.000 0.900 428 E CB 0.625 30.570 29.700 0.408 0.000 1.017 428 E HN 0.521 nan 8.360 nan 0.000 0.431 429 M N 5.291 124.926 119.600 0.057 0.000 2.268 429 M HA 0.215 4.695 4.480 0.000 0.000 0.340 429 M C -0.815 175.248 176.300 -0.394 0.000 1.099 429 M CA -0.703 54.559 55.300 -0.062 0.000 1.053 429 M CB 1.334 33.916 32.600 -0.030 0.000 1.284 429 M HN 0.183 nan 8.290 nan 0.000 0.410 430 V N 2.780 122.324 119.914 -0.617 0.000 2.686 430 V HA 0.056 4.176 4.120 0.000 0.000 0.295 430 V C 0.516 176.062 176.094 -0.913 0.000 1.055 430 V CA -0.303 61.388 62.300 -1.015 0.000 1.050 430 V CB 0.456 31.153 31.823 -1.876 0.000 0.984 430 V HN 0.583 nan 8.190 nan 0.000 0.482 431 H N 3.024 121.770 119.070 -0.540 0.000 2.872 431 H HA 0.289 4.845 4.556 0.000 0.000 0.273 431 H C -0.668 174.256 175.328 -0.672 0.000 1.205 431 H CA -0.526 55.228 56.048 -0.489 0.000 1.342 431 H CB 0.611 30.124 29.762 -0.415 0.000 1.469 431 H HN 0.587 nan 8.280 nan 0.000 0.487 432 D N 2.057 122.220 120.400 -0.396 0.000 2.349 432 D HA 0.243 4.883 4.640 0.000 0.000 0.232 432 D C 0.801 177.017 176.300 -0.141 0.000 1.071 432 D CA -0.609 53.257 54.000 -0.223 0.000 0.832 432 D CB 0.997 41.834 40.800 0.061 0.000 1.086 432 D HN 0.691 nan 8.370 nan 0.000 0.504 433 G N 2.252 110.940 108.800 -0.187 0.000 3.993 433 G HA2 0.537 4.498 3.960 0.000 0.000 0.294 433 G HA3 0.537 4.498 3.960 0.000 0.000 0.294 433 G C 0.656 175.500 174.900 -0.093 0.000 1.043 433 G CA 0.050 45.047 45.100 -0.172 0.000 0.839 433 G HN 0.862 nan 8.290 nan 0.000 0.516 434 G N 1.077 109.865 108.800 -0.019 0.000 2.828 434 G HA2 -0.207 3.753 3.960 0.000 0.000 0.463 434 G HA3 -0.207 3.753 3.960 0.000 0.000 0.463 434 G C 0.790 175.667 174.900 -0.039 0.000 1.394 434 G CA 0.039 45.131 45.100 -0.014 0.000 0.862 434 G HN 0.862 nan 8.290 nan 0.000 0.540 435 K N -0.474 119.903 120.400 -0.040 0.000 2.504 435 K HA 0.142 4.462 4.320 0.000 0.000 0.195 435 K C 1.160 177.754 176.600 -0.010 0.000 1.036 435 K CA 1.616 57.877 56.287 -0.043 0.000 0.984 435 K CB 0.240 32.714 32.500 -0.042 0.000 0.788 435 K HN 0.395 nan 8.250 nan 0.000 0.488 436 E N 1.088 121.283 120.200 -0.009 0.000 2.476 436 E HA 0.035 4.386 4.350 0.000 0.000 0.191 436 E C 0.098 176.719 176.600 0.034 0.000 1.064 436 E CA 0.294 56.704 56.400 0.016 0.000 0.866 436 E CB 0.627 30.332 29.700 0.008 0.000 0.952 436 E HN 0.324 nan 8.360 nan 0.000 0.492 437 T N -0.757 113.795 114.554 -0.003 0.000 2.618 437 T HA 0.323 4.673 4.350 0.000 0.000 0.293 437 T C -1.172 173.475 174.700 -0.089 0.000 1.093 437 T CA -0.949 61.136 62.100 -0.026 0.000 1.061 437 T CB 0.525 69.281 68.868 -0.187 0.000 1.498 437 T HN 0.207 nan 8.240 nan 0.000 0.494 438 W N 1.547 122.613 121.300 -0.391 0.000 2.093 438 W HA 0.489 5.149 4.660 0.001 0.000 0.352 438 W C -0.457 175.946 176.519 -0.193 0.000 1.294 438 W CA -0.368 56.694 57.345 -0.471 0.000 1.290 438 W CB -0.244 28.615 29.460 -1.003 0.000 1.149 438 W HN 0.630 nan 8.180 nan 0.000 0.606 439 H N 1.158 120.257 119.070 0.048 0.000 3.177 439 H HA 0.307 4.863 4.556 0.000 0.000 0.314 439 H C -1.400 173.979 175.328 0.085 0.000 1.059 439 H CA 0.065 56.075 56.048 -0.063 0.000 1.515 439 H CB 1.631 31.324 29.762 -0.116 0.000 1.672 439 H HN 0.494 nan 8.280 nan 0.000 0.514 440 S N 2.634 118.330 115.700 -0.006 0.000 2.794 440 S HA 0.902 5.372 4.470 0.000 0.000 0.299 440 S C -1.430 173.194 174.600 0.040 0.000 1.179 440 S CA -0.029 58.238 58.200 0.112 0.000 0.838 440 S CB 1.821 65.184 63.200 0.272 0.000 1.206 440 S HN 0.760 nan 8.310 nan 0.000 0.523 441 A N 0.409 123.330 122.820 0.168 0.000 2.475 441 A HA 0.901 5.221 4.320 0.000 0.000 0.301 441 A C -0.337 177.347 177.584 0.167 0.000 1.059 441 A CA -0.218 51.794 52.037 -0.042 0.000 0.710 441 A CB 1.212 20.167 19.000 -0.074 0.000 1.288 441 A HN 1.250 nan 8.150 nan 0.000 0.408 442 A N 0.414 123.250 122.820 0.027 0.000 2.242 442 A HA 0.847 5.168 4.320 0.000 0.000 0.304 442 A C 0.094 177.769 177.584 0.152 0.000 1.100 442 A CA -0.343 51.796 52.037 0.170 0.000 0.860 442 A CB 0.580 19.677 19.000 0.163 0.000 1.168 442 A HN 0.893 nan 8.150 nan 0.000 0.503 443 T N 0.904 115.566 114.554 0.179 0.000 2.847 443 T HA 0.593 4.944 4.350 0.000 0.000 0.291 443 T C -0.344 174.431 174.700 0.125 0.000 0.998 443 T CA 0.135 62.351 62.100 0.194 0.000 0.967 443 T CB 1.199 70.202 68.868 0.225 0.000 0.954 443 T HN 1.068 nan 8.240 nan 0.000 0.441 444 A N 3.774 126.680 122.820 0.144 0.000 2.290 444 A HA 0.801 5.121 4.320 0.000 0.000 0.310 444 A C -0.476 177.203 177.584 0.158 0.000 1.202 444 A CA -0.524 51.597 52.037 0.140 0.000 0.837 444 A CB 0.021 19.148 19.000 0.211 0.000 1.139 444 A HN 0.780 nan 8.150 nan 0.000 0.509 445 I N 2.340 122.966 120.570 0.093 0.000 2.382 445 I HA 0.315 4.486 4.170 0.000 0.000 0.286 445 I C -1.089 175.015 176.117 -0.021 0.000 1.002 445 I CA 0.039 61.418 61.300 0.133 0.000 1.135 445 I CB 1.189 39.285 38.000 0.161 0.000 1.288 445 I HN 0.599 nan 8.210 nan 0.000 0.448 446 Y N 4.552 124.867 120.300 0.026 0.000 2.341 446 Y HA 0.597 5.147 4.550 0.001 0.000 0.337 446 Y C 0.060 175.805 175.900 -0.259 0.000 1.014 446 Y CA -0.384 57.704 58.100 -0.020 0.000 1.111 446 Y CB 1.568 40.107 38.460 0.130 0.000 1.194 446 Y HN 0.492 nan 8.280 nan 0.000 0.462 447 c N 3.201 121.586 118.600 -0.358 0.000 2.667 447 c HA 0.437 5.007 4.570 0.000 0.000 0.323 447 c C -0.265 173.156 174.090 -1.115 0.000 1.214 447 c CA -1.251 54.590 56.329 -0.814 0.000 1.721 447 c CB 1.547 43.752 42.510 -0.508 0.000 2.275 447 c HN 0.746 nan 8.230 nan 0.000 0.491 448 L N 3.873 124.223 121.223 -1.455 0.000 2.562 448 L HA 0.381 4.721 4.340 0.000 0.000 0.271 448 L C -0.041 176.588 176.870 -0.401 0.000 1.167 448 L CA 1.217 55.542 54.840 -0.859 0.000 0.917 448 L CB -0.208 41.507 42.059 -0.573 0.000 1.187 448 L HN 0.772 nan 8.230 nan 0.000 0.482 449 M N 4.697 124.157 119.600 -0.234 0.000 2.234 449 M HA 0.689 5.169 4.480 0.000 0.000 0.267 449 M C 0.093 176.364 176.300 -0.048 0.000 1.022 449 M CA -0.134 55.091 55.300 -0.125 0.000 0.993 449 M CB 1.290 33.814 32.600 -0.127 0.000 1.836 449 M HN 0.739 nan 8.290 nan 0.000 0.479 450 G N 2.151 110.938 108.800 -0.022 0.000 2.645 450 G HA2 -0.158 3.803 3.960 0.000 0.000 0.239 450 G HA3 -0.158 3.803 3.960 0.000 0.000 0.239 450 G C -0.890 174.033 174.900 0.038 0.000 1.331 450 G CA -0.030 45.074 45.100 0.006 0.000 0.890 450 G HN 1.098 nan 8.290 nan 0.000 0.572 451 S N -0.822 114.903 115.700 0.041 0.000 2.648 451 S HA 0.921 5.391 4.470 0.000 0.000 0.305 451 S C 0.782 175.419 174.600 0.063 0.000 1.094 451 S CA 1.313 59.548 58.200 0.060 0.000 0.983 451 S CB 1.144 64.370 63.200 0.043 0.000 1.101 451 S HN 2.818 nan 8.310 nan 0.000 0.514 452 G N 0.258 109.103 108.800 0.076 0.000 2.408 452 G HA2 0.323 4.284 3.960 0.000 0.000 0.204 452 G HA3 0.323 4.284 3.960 0.000 0.000 0.204 452 G C -0.556 174.400 174.900 0.093 0.000 1.186 452 G CA 0.184 45.325 45.100 0.069 0.000 1.139 452 G HN 1.333 nan 8.290 nan 0.000 0.563 453 Q N -1.075 118.775 119.800 0.083 0.000 2.365 453 Q HA 0.841 5.181 4.340 0.000 0.000 0.269 453 Q C 0.182 176.247 176.000 0.109 0.000 1.061 453 Q CA -0.228 55.633 55.803 0.097 0.000 0.816 453 Q CB 1.745 30.527 28.738 0.073 0.000 1.325 453 Q HN 1.990 nan 8.270 nan 0.000 0.446 454 L N 2.365 123.670 121.223 0.137 0.000 2.667 454 L HA -0.075 4.266 4.340 0.000 0.000 0.278 454 L C 0.219 177.184 176.870 0.158 0.000 1.217 454 L CA 0.113 55.051 54.840 0.163 0.000 0.935 454 L CB 0.449 42.604 42.059 0.159 0.000 1.193 454 L HN 0.854 nan 8.230 nan 0.000 0.493 455 L N 5.480 126.814 121.223 0.185 0.000 2.286 455 L HA 0.212 4.552 4.340 0.000 0.000 0.203 455 L C -0.008 177.050 176.870 0.313 0.000 1.068 455 L CA 0.918 55.856 54.840 0.164 0.000 0.811 455 L CB -0.506 41.588 42.059 0.059 0.000 0.989 455 L HN 0.598 nan 8.230 nan 0.000 0.467 456 W N 1.003 122.383 121.300 0.134 0.000 2.936 456 W HA 0.328 4.989 4.660 0.000 0.000 0.338 456 W C -0.372 176.279 176.519 0.220 0.000 1.121 456 W CA -1.738 55.684 57.345 0.129 0.000 1.209 456 W CB 1.106 30.613 29.460 0.078 0.000 1.420 456 W HN 0.073 nan 8.180 nan 0.000 0.516 457 D N 0.807 121.300 120.400 0.156 0.000 2.388 457 D HA 0.438 5.078 4.640 0.000 0.000 0.254 457 D C -0.650 175.642 176.300 -0.013 0.000 1.111 457 D CA -0.177 53.884 54.000 0.101 0.000 0.993 457 D CB 1.442 42.243 40.800 0.002 0.000 1.118 457 D HN 0.084 nan 8.370 nan 0.000 0.502 458 T N -0.296 114.313 114.554 0.091 0.000 2.855 458 T HA 0.517 4.867 4.350 0.000 0.000 0.281 458 T C -0.065 174.624 174.700 -0.019 0.000 1.007 458 T CA -0.744 61.371 62.100 0.024 0.000 1.009 458 T CB 1.475 70.432 68.868 0.149 0.000 0.983 458 T HN 0.492 nan 8.240 nan 0.000 0.455 459 V N 0.091 119.969 119.914 -0.061 0.000 2.914 459 V HA 0.707 4.828 4.120 0.000 0.000 0.314 459 V C 1.087 177.179 176.094 -0.004 0.000 1.084 459 V CA -0.521 61.758 62.300 -0.036 0.000 0.963 459 V CB 1.400 33.180 31.823 -0.072 0.000 1.025 459 V HN 0.936 nan 8.190 nan 0.000 0.432 460 T N -1.374 113.200 114.554 0.034 0.000 3.014 460 T HA 0.244 4.594 4.350 0.000 0.000 0.263 460 T C 1.727 176.456 174.700 0.048 0.000 1.078 460 T CA 1.540 63.692 62.100 0.086 0.000 1.135 460 T CB -0.278 68.725 68.868 0.225 0.000 0.895 460 T HN 2.573 nan 8.240 nan 0.000 0.480 461 G N 0.736 109.547 108.800 0.018 0.000 2.189 461 G HA2 -0.251 3.709 3.960 0.000 0.000 0.267 461 G HA3 -0.251 3.709 3.960 0.000 0.000 0.267 461 G C 0.152 175.046 174.900 -0.009 0.000 0.975 461 G CA 0.251 45.344 45.100 -0.011 0.000 0.644 461 G HN 0.780 nan 8.290 nan 0.000 0.537 462 V N 1.320 121.251 119.914 0.030 0.000 2.498 462 V HA 0.515 4.635 4.120 0.000 0.000 0.279 462 V C 0.083 176.188 176.094 0.017 0.000 1.048 462 V CA -0.239 62.063 62.300 0.003 0.000 0.967 462 V CB 1.800 33.591 31.823 -0.054 0.000 0.988 462 V HN 0.363 nan 8.190 nan 0.000 0.473 463 D N 4.363 124.769 120.400 0.010 0.000 2.349 463 D HA 0.340 4.980 4.640 0.000 0.000 0.232 463 D C 0.652 176.971 176.300 0.033 0.000 1.071 463 D CA -0.451 53.556 54.000 0.011 0.000 0.832 463 D CB 1.606 42.412 40.800 0.010 0.000 1.086 463 D HN 0.457 nan 8.370 nan 0.000 0.504 464 M N 2.563 122.150 119.600 -0.022 0.000 2.562 464 M HA 0.031 4.511 4.480 0.000 0.000 0.257 464 M C 1.614 177.915 176.300 0.002 0.000 1.099 464 M CA 0.315 55.572 55.300 -0.072 0.000 1.099 464 M CB 0.187 32.561 32.600 -0.377 0.000 1.427 464 M HN 0.487 nan 8.290 nan 0.000 0.489 465 A N 0.536 123.364 122.820 0.015 0.000 2.119 465 A HA 0.173 4.493 4.320 0.000 0.000 0.216 465 A C 1.208 178.842 177.584 0.082 0.000 1.152 465 A CA 0.319 52.380 52.037 0.040 0.000 0.708 465 A CB -0.209 18.801 19.000 0.017 0.000 0.805 465 A HN 0.344 nan 8.150 nan 0.000 0.460 466 L N 0.000 121.281 121.223 0.096 0.000 2.949 466 L HA 0.000 4.340 4.340 0.000 0.000 0.249 466 L CA 0.000 54.892 54.840 0.087 0.000 0.813 466 L CB 0.000 42.094 42.059 0.058 0.000 0.961 466 L HN 0.000 nan 8.230 nan 0.000 0.502