REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3k39_1_H 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 0.000 177.200 177.300 -0.167 0.000 1.155 78 P CA 0.000 63.045 63.100 -0.092 0.000 0.800 78 P CB 0.000 31.656 31.700 -0.074 0.000 0.726 79 E N -0.591 119.521 120.200 -0.148 0.000 2.410 79 E HA 0.400 4.750 4.350 -0.000 0.000 0.269 79 E C -1.013 175.512 176.600 -0.126 0.000 0.937 79 E CA -0.434 55.846 56.400 -0.201 0.000 0.793 79 E CB 1.245 30.910 29.700 -0.058 0.000 1.314 79 E HN 0.439 nan 8.360 nan 0.000 0.447 80 W N 1.062 122.373 121.300 0.018 0.000 2.181 80 W HA 0.136 4.796 4.660 -0.000 0.000 0.335 80 W C 1.040 177.510 176.519 -0.082 0.000 1.310 80 W CA -0.307 56.993 57.345 -0.076 0.000 1.226 80 W CB 0.447 29.816 29.460 -0.152 0.000 1.155 80 W HN 0.250 nan 8.180 nan 0.000 0.565 81 T N -0.190 114.423 114.554 0.099 0.000 2.944 81 T HA 0.623 4.973 4.350 -0.000 0.000 0.284 81 T C -1.160 173.376 174.700 -0.273 0.000 1.010 81 T CA -0.650 61.469 62.100 0.031 0.000 1.025 81 T CB 1.271 70.174 68.868 0.057 0.000 1.079 81 T HN 0.334 nan 8.240 nan 0.000 0.516 82 Y N -0.148 120.119 120.300 -0.056 0.000 2.562 82 Y HA 0.528 5.078 4.550 -0.000 0.000 0.345 82 Y C -2.327 173.435 175.900 -0.229 0.000 1.045 82 Y CA -2.439 55.550 58.100 -0.185 0.000 1.028 82 Y CB 1.864 40.247 38.460 -0.128 0.000 1.297 82 Y HN 0.561 nan 8.280 nan 0.000 0.463 83 P HA 0.312 nan 4.420 nan 0.000 0.271 83 P C -1.035 176.229 177.300 -0.059 0.000 1.216 83 P CA -0.201 62.791 63.100 -0.180 0.000 0.776 83 P CB 1.295 32.800 31.700 -0.325 0.000 0.881 84 R N 1.145 121.637 120.500 -0.012 0.000 2.970 84 R HA 0.569 4.908 4.340 -0.000 0.000 0.240 84 R C -0.327 175.979 176.300 0.010 0.000 1.280 84 R CA -1.219 54.880 56.100 -0.002 0.000 1.065 84 R CB -0.119 30.186 30.300 0.007 0.000 1.306 84 R HN 0.208 nan 8.270 nan 0.000 0.500 85 L N 1.274 122.505 121.223 0.013 0.000 2.490 85 L HA 0.095 4.435 4.340 -0.000 0.000 0.274 85 L C -0.018 176.872 176.870 0.033 0.000 1.201 85 L CA 0.629 55.486 54.840 0.027 0.000 0.869 85 L CB 0.417 42.489 42.059 0.022 0.000 1.123 85 L HN 0.603 nan 8.230 nan 0.000 0.484 86 S N 1.482 117.214 115.700 0.052 0.000 2.573 86 S HA 0.082 4.552 4.470 -0.000 0.000 0.277 86 S C 0.229 174.849 174.600 0.034 0.000 1.346 86 S CA -0.828 57.401 58.200 0.048 0.000 1.034 86 S CB 0.241 63.492 63.200 0.084 0.000 0.879 86 S HN 0.694 nan 8.310 nan 0.000 0.528 87 c N 3.302 121.908 118.600 0.009 0.000 2.656 87 c HA 0.307 4.877 4.570 -0.000 0.000 0.391 87 c C -1.749 172.350 174.090 0.014 0.000 1.300 87 c CA -1.123 55.206 56.329 0.000 0.000 2.302 87 c CB -0.935 41.560 42.510 -0.025 0.000 2.655 87 c HN 0.609 nan 8.230 nan 0.000 0.656 88 P HA 0.440 nan 4.420 nan 0.000 0.268 88 P C -0.025 177.293 177.300 0.030 0.000 1.205 88 P CA 0.970 64.088 63.100 0.030 0.000 0.771 88 P CB 0.273 31.985 31.700 0.020 0.000 0.858 89 G N -0.011 108.829 108.800 0.067 0.000 2.358 89 G HA2 0.365 4.325 3.960 -0.000 0.000 0.301 89 G HA3 0.365 4.325 3.960 -0.000 0.000 0.301 89 G C -0.362 174.642 174.900 0.174 0.000 1.539 89 G CA -0.120 45.029 45.100 0.081 0.000 0.893 89 G HN 0.448 nan 8.290 nan 0.000 0.636 90 S N -1.631 114.190 115.700 0.201 0.000 2.847 90 S HA 0.598 5.068 4.470 -0.000 0.000 0.254 90 S C 0.330 175.185 174.600 0.425 0.000 1.039 90 S CA 0.717 59.113 58.200 0.327 0.000 1.113 90 S CB 0.989 64.314 63.200 0.208 0.000 1.092 90 S HN 1.460 nan 8.310 nan 0.000 0.620 91 T N 0.965 115.706 114.554 0.311 0.000 2.923 91 T HA 0.652 5.002 4.350 -0.000 0.000 0.311 91 T C -1.803 173.023 174.700 0.210 0.000 1.183 91 T CA -0.432 61.864 62.100 0.327 0.000 1.020 91 T CB 0.771 69.790 68.868 0.251 0.000 1.165 91 T HN 0.075 nan 8.240 nan 0.000 0.482 92 F N 2.913 122.750 119.950 -0.188 0.000 2.371 92 F HA 0.633 5.160 4.527 -0.000 0.000 0.329 92 F C 0.915 176.729 175.800 0.023 0.000 1.107 92 F CA -0.421 57.466 58.000 -0.187 0.000 1.137 92 F CB 1.170 40.010 39.000 -0.268 0.000 1.214 92 F HN 0.385 nan 8.300 nan 0.000 0.536 93 Q N 0.699 120.592 119.800 0.154 0.000 2.495 93 Q HA 0.235 4.575 4.340 -0.000 0.000 0.287 93 Q C -0.956 175.040 176.000 -0.007 0.000 1.078 93 Q CA -1.170 54.722 55.803 0.148 0.000 0.793 93 Q CB 2.521 31.279 28.738 0.033 0.000 1.459 93 Q HN 0.526 nan 8.270 nan 0.000 0.422 94 K N 0.432 120.732 120.400 -0.167 0.000 2.412 94 K HA 0.297 4.617 4.320 -0.000 0.000 0.284 94 K C 0.114 176.483 176.600 -0.386 0.000 1.046 94 K CA 0.495 56.347 56.287 -0.726 0.000 0.999 94 K CB 0.460 32.758 32.500 -0.336 0.000 0.941 94 K HN 0.694 nan 8.250 nan 0.000 0.474 95 A N 4.791 127.361 122.820 -0.417 0.000 1.970 95 A HA 0.217 4.537 4.320 -0.000 0.000 0.204 95 A C -0.205 177.301 177.584 -0.129 0.000 1.325 95 A CA 0.196 52.112 52.037 -0.201 0.000 0.767 95 A CB 0.261 19.166 19.000 -0.158 0.000 0.949 95 A HN 0.599 nan 8.150 nan 0.000 0.481 96 L N -1.288 119.856 121.223 -0.131 0.000 2.643 96 L HA 0.656 4.995 4.340 -0.000 0.000 0.256 96 L C -2.118 174.727 176.870 -0.043 0.000 0.931 96 L CA -0.498 54.306 54.840 -0.059 0.000 0.895 96 L CB 1.912 43.951 42.059 -0.032 0.000 1.430 96 L HN 0.218 nan 8.230 nan 0.000 0.419 97 L N 5.210 126.425 121.223 -0.013 0.000 2.333 97 L HA 0.711 5.051 4.340 -0.000 0.000 0.280 97 L C -1.321 175.564 176.870 0.025 0.000 1.004 97 L CA -0.280 54.568 54.840 0.013 0.000 0.820 97 L CB 1.569 43.640 42.059 0.020 0.000 1.247 97 L HN 0.505 nan 8.230 nan 0.000 0.416 98 I N 4.316 124.906 120.570 0.034 0.000 2.347 98 I HA 0.252 4.422 4.170 -0.000 0.000 0.283 98 I C 0.184 176.365 176.117 0.107 0.000 1.058 98 I CA 0.039 61.379 61.300 0.067 0.000 1.202 98 I CB 0.604 38.635 38.000 0.052 0.000 1.386 98 I HN 0.656 nan 8.210 nan 0.000 0.475 99 S N 8.294 124.043 115.700 0.081 0.000 2.457 99 S HA 0.418 4.888 4.470 -0.000 0.000 0.216 99 S C -1.524 173.067 174.600 -0.015 0.000 1.392 99 S CA -1.267 56.976 58.200 0.072 0.000 1.102 99 S CB 0.563 63.784 63.200 0.035 0.000 1.114 99 S HN 0.277 nan 8.310 nan 0.000 0.484 100 P HA -0.040 nan 4.420 nan 0.000 0.223 100 P C 0.779 177.920 177.300 -0.265 0.000 1.151 100 P CA 0.847 63.901 63.100 -0.077 0.000 0.787 100 P CB 0.017 31.587 31.700 -0.218 0.000 0.788 101 H N -1.201 117.804 119.070 -0.108 0.000 2.547 101 H HA 0.198 4.753 4.556 -0.000 0.000 0.266 101 H C 1.598 176.738 175.328 -0.314 0.000 0.988 101 H CA 0.336 56.232 56.048 -0.253 0.000 1.147 101 H CB 0.126 29.664 29.762 -0.374 0.000 1.365 101 H HN 0.028 nan 8.280 nan 0.000 0.589 102 R N 0.423 120.692 120.500 -0.386 0.000 2.341 102 R HA -0.066 4.274 4.340 -0.000 0.000 0.213 102 R C 0.213 176.096 176.300 -0.695 0.000 1.082 102 R CA 0.568 56.305 56.100 -0.604 0.000 1.017 102 R CB -0.217 29.566 30.300 -0.862 0.000 0.860 102 R HN 0.279 nan 8.270 nan 0.000 0.473 103 F N -2.416 117.492 119.950 -0.071 0.000 2.781 103 F HA 0.322 4.849 4.527 -0.000 0.000 0.322 103 F C 1.660 177.401 175.800 -0.098 0.000 1.108 103 F CA -0.499 57.456 58.000 -0.077 0.000 1.179 103 F CB 0.291 39.241 39.000 -0.083 0.000 1.072 103 F HN -0.131 nan 8.300 nan 0.000 0.545 104 G N -0.025 108.759 108.800 -0.025 0.000 3.314 104 G HA2 0.122 4.081 3.960 -0.000 0.000 0.238 104 G HA3 0.122 4.081 3.960 -0.000 0.000 0.238 104 G C 0.146 175.001 174.900 -0.075 0.000 1.184 104 G CA -0.204 44.846 45.100 -0.083 0.000 0.806 104 G HN 0.171 nan 8.290 nan 0.000 0.536 105 E N -0.221 119.967 120.200 -0.020 0.000 2.415 105 E HA 0.218 4.568 4.350 -0.000 0.000 0.262 105 E C 1.415 178.021 176.600 0.011 0.000 1.038 105 E CA 0.108 56.509 56.400 0.002 0.000 0.921 105 E CB 0.555 30.266 29.700 0.019 0.000 0.950 105 E HN -0.036 nan 8.360 nan 0.000 0.438 106 T N 2.243 116.812 114.554 0.025 0.000 2.685 106 T HA -0.182 4.168 4.350 -0.000 0.000 0.268 106 T C 1.258 175.970 174.700 0.019 0.000 1.034 106 T CA 1.246 63.362 62.100 0.026 0.000 1.149 106 T CB -0.025 68.865 68.868 0.036 0.000 0.860 106 T HN 0.294 nan 8.240 nan 0.000 0.449 107 K N 0.988 121.401 120.400 0.021 0.000 2.432 107 K HA 0.143 4.463 4.320 -0.000 0.000 0.196 107 K C 1.321 177.934 176.600 0.020 0.000 1.038 107 K CA 0.083 56.381 56.287 0.019 0.000 0.986 107 K CB -0.385 32.128 32.500 0.021 0.000 0.782 107 K HN 0.411 nan 8.250 nan 0.000 0.485 108 G N 0.892 109.707 108.800 0.025 0.000 2.543 108 G HA2 0.123 4.083 3.960 -0.000 0.000 0.290 108 G HA3 0.123 4.083 3.960 -0.000 0.000 0.290 108 G C 0.077 174.986 174.900 0.015 0.000 1.310 108 G CA -0.478 44.640 45.100 0.030 0.000 1.025 108 G HN 0.104 nan 8.290 nan 0.000 0.502 109 N N -0.316 118.390 118.700 0.009 0.000 2.517 109 N HA 0.244 4.984 4.740 -0.000 0.000 0.285 109 N C -0.535 174.962 175.510 -0.021 0.000 1.528 109 N CA -0.155 52.890 53.050 -0.008 0.000 0.892 109 N CB 1.220 39.697 38.487 -0.017 0.000 1.356 109 N HN 0.265 nan 8.380 nan 0.000 0.495 110 S N -0.174 115.519 115.700 -0.010 0.000 2.751 110 S HA 0.807 5.277 4.470 -0.000 0.000 0.310 110 S C -0.086 174.502 174.600 -0.018 0.000 1.128 110 S CA -0.686 57.498 58.200 -0.026 0.000 0.931 110 S CB 2.314 65.500 63.200 -0.023 0.000 1.177 110 S HN 0.201 nan 8.310 nan 0.000 0.530 111 A N 2.097 124.899 122.820 -0.031 0.000 3.410 111 A HA 0.482 4.802 4.320 -0.000 0.000 0.276 111 A C -2.956 174.599 177.584 -0.047 0.000 0.995 111 A CA -1.215 50.807 52.037 -0.025 0.000 0.934 111 A CB 0.022 19.015 19.000 -0.010 0.000 1.191 111 A HN 0.451 nan 8.150 nan 0.000 0.511 112 P HA 0.144 nan 4.420 nan 0.000 0.267 112 P C -0.047 177.179 177.300 -0.124 0.000 1.205 112 P CA 0.361 63.355 63.100 -0.178 0.000 0.765 112 P CB 0.836 32.288 31.700 -0.414 0.000 0.828 113 L N 4.094 125.262 121.223 -0.090 0.000 2.453 113 L HA 0.158 4.498 4.340 -0.000 0.000 0.272 113 L C 1.162 178.089 176.870 0.096 0.000 1.182 113 L CA -0.368 54.468 54.840 -0.006 0.000 0.858 113 L CB 0.011 42.027 42.059 -0.072 0.000 1.120 113 L HN 0.290 nan 8.230 nan 0.000 0.474 114 I N 5.014 125.701 120.570 0.194 0.000 2.436 114 I HA 0.129 4.299 4.170 -0.000 0.000 0.289 114 I C 0.017 176.288 176.117 0.256 0.000 1.083 114 I CA 0.185 61.656 61.300 0.284 0.000 1.372 114 I CB 0.352 38.532 38.000 0.300 0.000 1.408 114 I HN 0.444 nan 8.210 nan 0.000 0.516 115 I N 4.828 125.546 120.570 0.246 0.000 3.191 115 I HA 0.716 4.886 4.170 -0.000 0.000 0.313 115 I C -0.650 175.560 176.117 0.156 0.000 1.193 115 I CA -0.764 60.638 61.300 0.170 0.000 0.968 115 I CB 2.072 40.106 38.000 0.057 0.000 1.262 115 I HN 0.398 nan 8.210 nan 0.000 0.456 116 R N 0.230 120.802 120.500 0.120 0.000 2.844 116 R HA 0.444 4.784 4.340 -0.000 0.000 0.264 116 R C -1.155 175.198 176.300 0.090 0.000 1.077 116 R CA -1.028 55.116 56.100 0.074 0.000 0.953 116 R CB 1.487 31.843 30.300 0.093 0.000 1.272 116 R HN 0.797 nan 8.270 nan 0.000 0.447 117 E N 0.419 120.670 120.200 0.086 0.000 2.222 117 E HA -0.159 4.191 4.350 -0.000 0.000 0.189 117 E C -2.500 174.245 176.600 0.241 0.000 1.415 117 E CA 0.461 56.983 56.400 0.204 0.000 0.689 117 E CB -1.102 28.739 29.700 0.235 0.000 1.107 117 E HN 0.215 nan 8.360 nan 0.000 0.350 118 P HA 0.534 nan 4.420 nan 0.000 0.278 118 P C -0.380 176.957 177.300 0.062 0.000 1.258 118 P CA -0.456 62.723 63.100 0.132 0.000 0.811 118 P CB 0.690 32.521 31.700 0.218 0.000 1.063 119 F N -1.678 118.081 119.950 -0.319 0.000 2.807 119 F HA 0.687 5.214 4.527 -0.000 0.000 0.316 119 F C -1.961 173.635 175.800 -0.340 0.000 1.162 119 F CA -1.235 56.152 58.000 -1.023 0.000 0.910 119 F CB 0.618 39.135 39.000 -0.805 0.000 1.314 119 F HN 0.052 nan 8.300 nan 0.000 0.454 120 I N 1.768 122.217 120.570 -0.202 0.000 2.608 120 I HA 0.842 5.012 4.170 -0.000 0.000 0.295 120 I C -0.755 175.440 176.117 0.129 0.000 1.049 120 I CA -1.101 60.100 61.300 -0.165 0.000 1.063 120 I CB 2.076 39.615 38.000 -0.767 0.000 1.248 120 I HN 1.011 nan 8.210 nan 0.000 0.424 121 A N 4.328 127.332 122.820 0.307 0.000 2.520 121 A HA 0.817 5.137 4.320 -0.000 0.000 0.298 121 A C -1.468 176.459 177.584 0.571 0.000 1.051 121 A CA -0.432 51.916 52.037 0.518 0.000 0.690 121 A CB 1.509 20.933 19.000 0.707 0.000 1.281 121 A HN 0.738 nan 8.150 nan 0.000 0.402 122 c N 1.057 119.943 118.600 0.477 0.000 2.563 122 c HA 0.890 5.460 4.570 -0.000 0.000 0.314 122 c C 1.071 175.230 174.090 0.116 0.000 1.199 122 c CA -0.138 56.408 56.329 0.362 0.000 1.564 122 c CB 1.259 43.941 42.510 0.287 0.000 2.173 122 c HN 1.228 nan 8.230 nan 0.000 0.485 123 G N 1.676 110.425 108.800 -0.086 0.000 2.671 123 G HA2 0.574 4.534 3.960 -0.000 0.000 0.275 123 G HA3 0.574 4.534 3.960 -0.000 0.000 0.275 123 G C -1.951 172.795 174.900 -0.256 0.000 1.368 123 G CA -0.673 44.104 45.100 -0.538 0.000 1.044 123 G HN 0.445 nan 8.290 nan 0.000 0.543 124 P HA 0.055 nan 4.420 nan 0.000 0.226 124 P C 0.995 178.256 177.300 -0.065 0.000 1.153 124 P CA 1.261 64.295 63.100 -0.109 0.000 0.777 124 P CB 0.180 31.833 31.700 -0.079 0.000 0.794 125 K N -2.614 117.740 120.400 -0.075 0.000 2.502 125 K HA 0.283 4.603 4.320 -0.000 0.000 0.211 125 K C 0.606 177.220 176.600 0.023 0.000 1.259 125 K CA -0.151 56.127 56.287 -0.015 0.000 0.983 125 K CB 0.825 33.322 32.500 -0.004 0.000 1.054 125 K HN -0.102 nan 8.250 nan 0.000 0.572 126 E N 0.615 120.845 120.200 0.050 0.000 2.314 126 E HA 0.359 4.708 4.350 -0.000 0.000 0.272 126 E C -1.485 175.223 176.600 0.179 0.000 0.884 126 E CA -0.985 55.484 56.400 0.114 0.000 0.753 126 E CB 2.320 32.122 29.700 0.171 0.000 1.213 126 E HN 0.188 nan 8.360 nan 0.000 0.432 127 c N 3.327 122.007 118.600 0.132 0.000 2.303 127 c HA 0.467 5.037 4.570 -0.000 0.000 0.326 127 c C -0.169 173.923 174.090 0.004 0.000 1.285 127 c CA -0.703 55.709 56.329 0.140 0.000 1.675 127 c CB 0.199 42.779 42.510 0.117 0.000 2.289 127 c HN 0.554 nan 8.230 nan 0.000 0.512 128 K N 1.579 121.930 120.400 -0.081 0.000 2.156 128 K HA 0.370 4.690 4.320 -0.000 0.000 0.254 128 K C -0.474 175.819 176.600 -0.511 0.000 0.950 128 K CA -0.393 55.626 56.287 -0.447 0.000 0.849 128 K CB 1.351 33.288 32.500 -0.938 0.000 1.100 128 K HN 0.804 nan 8.250 nan 0.000 0.434 129 H N 3.462 122.131 119.070 -0.669 0.000 2.581 129 H HA 0.253 4.809 4.556 -0.000 0.000 0.308 129 H C -1.148 173.748 175.328 -0.721 0.000 1.040 129 H CA -0.763 54.968 56.048 -0.529 0.000 1.231 129 H CB 0.353 29.935 29.762 -0.301 0.000 1.396 129 H HN 0.347 nan 8.280 nan 0.000 0.467 130 F N 2.941 122.519 119.950 -0.620 0.000 2.399 130 F HA 0.636 5.162 4.527 -0.000 0.000 0.328 130 F C 0.303 175.676 175.800 -0.711 0.000 1.084 130 F CA -0.249 57.267 58.000 -0.808 0.000 1.053 130 F CB 1.854 40.014 39.000 -1.399 0.000 1.209 130 F HN 0.610 nan 8.300 nan 0.000 0.502 131 A N 1.580 124.244 122.820 -0.261 0.000 2.601 131 A HA 0.713 5.033 4.320 -0.000 0.000 0.291 131 A C -1.883 175.673 177.584 -0.046 0.000 1.075 131 A CA -0.812 51.141 52.037 -0.140 0.000 0.671 131 A CB 1.138 20.022 19.000 -0.193 0.000 1.277 131 A HN 0.683 nan 8.150 nan 0.000 0.417 132 L N 1.938 123.177 121.223 0.026 0.000 2.270 132 L HA 0.403 4.742 4.340 -0.000 0.000 0.286 132 L C 0.724 177.594 176.870 0.001 0.000 1.059 132 L CA -0.312 54.548 54.840 0.033 0.000 0.839 132 L CB 1.118 43.227 42.059 0.085 0.000 1.221 132 L HN 0.817 nan 8.230 nan 0.000 0.431 133 T N 0.697 115.233 114.554 -0.029 0.000 2.868 133 T HA 0.120 4.470 4.350 -0.000 0.000 0.292 133 T C 0.929 175.660 174.700 0.052 0.000 1.028 133 T CA -0.184 61.922 62.100 0.010 0.000 1.059 133 T CB 0.464 69.273 68.868 -0.099 0.000 0.991 133 T HN 0.508 nan 8.240 nan 0.000 0.531 134 H N 2.860 122.048 119.070 0.196 0.000 2.519 134 H HA 0.074 4.629 4.556 -0.000 0.000 0.289 134 H C -0.260 175.265 175.328 0.329 0.000 1.040 134 H CA -0.013 56.187 56.048 0.253 0.000 1.165 134 H CB -0.130 29.768 29.762 0.228 0.000 1.462 134 H HN 0.804 nan 8.280 nan 0.000 0.555 135 Y N 0.177 120.618 120.300 0.235 0.000 3.389 135 Y HA -0.252 4.298 4.550 -0.000 0.000 0.213 135 Y C -0.200 175.797 175.900 0.162 0.000 1.272 135 Y CA 0.304 58.528 58.100 0.206 0.000 1.444 135 Y CB -1.419 37.119 38.460 0.129 0.000 1.445 135 Y HN 0.420 nan 8.280 nan 0.000 0.583 136 A N -0.315 122.717 122.820 0.353 0.000 2.594 136 A HA 1.020 5.340 4.320 -0.000 0.000 0.291 136 A C -0.933 176.814 177.584 0.271 0.000 1.105 136 A CA -0.230 52.006 52.037 0.333 0.000 0.694 136 A CB 1.284 20.519 19.000 0.391 0.000 1.291 136 A HN 1.229 nan 8.150 nan 0.000 0.410 137 A N -0.063 122.909 122.820 0.252 0.000 2.479 137 A HA 0.815 5.135 4.320 -0.000 0.000 0.296 137 A C -0.853 176.841 177.584 0.184 0.000 1.121 137 A CA -0.523 51.617 52.037 0.171 0.000 0.743 137 A CB 1.593 20.660 19.000 0.111 0.000 1.323 137 A HN 0.855 nan 8.150 nan 0.000 0.415 138 Q N 1.058 120.899 119.800 0.067 0.000 2.331 138 Q HA 0.493 4.833 4.340 -0.000 0.000 0.267 138 Q C -2.663 173.305 176.000 -0.052 0.000 1.006 138 Q CA -2.130 53.653 55.803 -0.033 0.000 0.818 138 Q CB 2.239 30.717 28.738 -0.433 0.000 1.276 138 Q HN 0.535 nan 8.270 nan 0.000 0.450 139 P HA 0.434 nan 4.420 nan 0.000 0.274 139 P C -0.481 176.846 177.300 0.046 0.000 1.246 139 P CA 0.095 63.240 63.100 0.075 0.000 0.795 139 P CB 1.220 32.943 31.700 0.039 0.000 1.006 140 G N -1.158 107.604 108.800 -0.064 0.000 2.342 140 G HA2 0.474 4.434 3.960 -0.000 0.000 0.297 140 G HA3 0.474 4.434 3.960 -0.000 0.000 0.297 140 G C -0.586 173.960 174.900 -0.590 0.000 1.313 140 G CA -0.142 44.837 45.100 -0.201 0.000 0.830 140 G HN 0.538 nan 8.290 nan 0.000 0.506 141 G N -1.415 107.038 108.800 -0.578 0.000 3.969 141 G HA2 0.407 4.366 3.960 -0.000 0.000 0.291 141 G HA3 0.407 4.366 3.960 -0.000 0.000 0.291 141 G C -0.312 174.150 174.900 -0.730 0.000 1.016 141 G CA 0.098 44.777 45.100 -0.702 0.000 0.819 141 G HN 0.344 nan 8.290 nan 0.000 0.493 142 Y N 0.273 120.464 120.300 -0.183 0.000 2.751 142 Y HA 0.327 4.877 4.550 -0.000 0.000 0.289 142 Y C 1.270 177.267 175.900 0.161 0.000 1.110 142 Y CA -1.516 56.589 58.100 0.007 0.000 1.251 142 Y CB -0.026 38.476 38.460 0.070 0.000 1.178 142 Y HN 0.161 nan 8.280 nan 0.000 0.540 143 Y N -0.634 119.760 120.300 0.157 0.000 2.224 143 Y HA -0.184 4.366 4.550 -0.000 0.000 0.289 143 Y C 1.317 177.274 175.900 0.095 0.000 1.146 143 Y CA 0.093 58.281 58.100 0.147 0.000 1.182 143 Y CB -0.797 37.758 38.460 0.158 0.000 0.983 143 Y HN 0.160 nan 8.280 nan 0.000 0.524 144 N N 0.562 119.402 118.700 0.235 0.000 2.374 144 N HA 0.164 4.904 4.740 -0.000 0.000 0.269 144 N C 1.040 176.614 175.510 0.107 0.000 1.310 144 N CA 1.461 54.593 53.050 0.137 0.000 0.877 144 N CB 0.137 38.685 38.487 0.102 0.000 1.096 144 N HN 0.558 nan 8.380 nan 0.000 0.484 145 G N 1.713 110.537 108.800 0.041 0.000 2.179 145 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.220 145 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.220 145 G C 0.908 175.715 174.900 -0.155 0.000 0.990 145 G CA 0.568 45.666 45.100 -0.003 0.000 0.646 145 G HN 0.736 nan 8.290 nan 0.000 0.517 146 T N -1.570 112.857 114.554 -0.212 0.000 3.072 146 T HA 0.156 4.505 4.350 -0.000 0.000 0.266 146 T C 1.978 176.439 174.700 -0.397 0.000 1.127 146 T CA 1.281 63.050 62.100 -0.552 0.000 1.107 146 T CB -0.114 68.653 68.868 -0.169 0.000 0.910 146 T HN 0.437 nan 8.240 nan 0.000 0.513 147 R N 0.979 121.313 120.500 -0.276 0.000 2.200 147 R HA 0.202 4.542 4.340 -0.000 0.000 0.208 147 R C 1.603 177.807 176.300 -0.160 0.000 1.033 147 R CA 0.322 56.192 56.100 -0.383 0.000 1.000 147 R CB -0.357 29.692 30.300 -0.417 0.000 0.906 147 R HN 0.510 nan 8.270 nan 0.000 0.462 148 G N 0.564 109.325 108.800 -0.065 0.000 2.614 148 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.239 148 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.239 148 G C -0.060 174.935 174.900 0.158 0.000 1.240 148 G CA -0.351 44.772 45.100 0.038 0.000 0.842 148 G HN 0.048 nan 8.290 nan 0.000 0.584 149 D N 0.007 120.453 120.400 0.076 0.000 2.216 149 D HA 0.058 4.698 4.640 -0.000 0.000 0.208 149 D C 1.052 177.355 176.300 0.006 0.000 0.960 149 D CA 0.886 54.923 54.000 0.062 0.000 0.861 149 D CB 0.374 41.167 40.800 -0.011 0.000 0.985 149 D HN 0.352 nan 8.370 nan 0.000 0.493 150 R N 0.336 120.763 120.500 -0.122 0.000 2.621 150 R HA 0.468 4.808 4.340 -0.000 0.000 0.284 150 R C -0.891 175.362 176.300 -0.079 0.000 0.998 150 R CA -0.729 55.177 56.100 -0.322 0.000 0.895 150 R CB 1.904 31.540 30.300 -1.107 0.000 1.195 150 R HN 0.040 nan 8.270 nan 0.000 0.450 151 N N -0.564 118.211 118.700 0.125 0.000 3.106 151 N HA 0.159 4.899 4.740 -0.000 0.000 0.253 151 N C -0.605 175.064 175.510 0.264 0.000 1.506 151 N CA -1.066 52.086 53.050 0.170 0.000 0.876 151 N CB 0.806 39.398 38.487 0.174 0.000 1.452 151 N HN 0.280 nan 8.380 nan 0.000 0.542 152 K N -0.435 120.077 120.400 0.188 0.000 2.486 152 K HA 0.260 4.580 4.320 -0.000 0.000 0.194 152 K C 0.665 177.365 176.600 0.167 0.000 1.033 152 K CA 0.698 57.083 56.287 0.164 0.000 1.004 152 K CB -0.314 32.247 32.500 0.101 0.000 0.798 152 K HN 0.413 nan 8.250 nan 0.000 0.495 153 L N -0.317 121.025 121.223 0.198 0.000 2.515 153 L HA 0.130 4.469 4.340 -0.000 0.000 0.223 153 L C 0.837 178.003 176.870 0.494 0.000 1.079 153 L CA -0.336 54.652 54.840 0.246 0.000 0.857 153 L CB 0.145 42.284 42.059 0.133 0.000 1.050 153 L HN -0.031 nan 8.230 nan 0.000 0.476 154 R N 0.266 120.970 120.500 0.341 0.000 2.583 154 R HA 0.061 4.401 4.340 -0.000 0.000 0.274 154 R C -1.012 175.476 176.300 0.313 0.000 0.998 154 R CA 0.669 56.927 56.100 0.263 0.000 1.081 154 R CB 0.066 30.468 30.300 0.170 0.000 0.940 154 R HN 0.064 nan 8.270 nan 0.000 0.413 155 H N 1.722 120.869 119.070 0.128 0.000 2.930 155 H HA 0.293 4.849 4.556 -0.000 0.000 0.371 155 H C -1.355 173.976 175.328 0.005 0.000 1.169 155 H CA -0.785 55.331 56.048 0.114 0.000 1.157 155 H CB 1.314 31.213 29.762 0.229 0.000 1.789 155 H HN 0.372 nan 8.280 nan 0.000 0.547 156 L N 4.156 125.447 121.223 0.112 0.000 2.361 156 L HA 0.366 4.706 4.340 -0.000 0.000 0.278 156 L C -0.765 176.154 176.870 0.082 0.000 1.113 156 L CA -0.095 54.799 54.840 0.090 0.000 0.849 156 L CB -0.627 41.493 42.059 0.101 0.000 1.155 156 L HN 0.583 nan 8.230 nan 0.000 0.452 157 I N 2.238 122.781 120.570 -0.045 0.000 3.067 157 I HA 0.968 5.138 4.170 -0.000 0.000 0.312 157 I C -0.373 175.685 176.117 -0.098 0.000 1.073 157 I CA -0.386 60.794 61.300 -0.201 0.000 1.016 157 I CB 2.222 39.840 38.000 -0.637 0.000 1.227 157 I HN 0.608 nan 8.210 nan 0.000 0.456 158 S N 1.956 117.531 115.700 -0.208 0.000 2.570 158 S HA 0.919 5.388 4.470 -0.000 0.000 0.270 158 S C -0.803 173.577 174.600 -0.366 0.000 1.149 158 S CA -0.223 57.736 58.200 -0.402 0.000 0.837 158 S CB 1.367 64.185 63.200 -0.638 0.000 1.124 158 S HN 1.768 nan 8.310 nan 0.000 0.465 159 V N -1.172 118.506 119.914 -0.392 0.000 3.102 159 V HA 0.699 4.818 4.120 -0.000 0.000 0.312 159 V C -0.305 175.634 176.094 -0.258 0.000 1.135 159 V CA -1.327 60.814 62.300 -0.265 0.000 1.022 159 V CB 1.511 33.228 31.823 -0.177 0.000 1.056 159 V HN 1.224 nan 8.190 nan 0.000 0.436 160 K N 1.623 121.918 120.400 -0.175 0.000 2.416 160 K HA 0.273 4.593 4.320 -0.000 0.000 0.283 160 K C -0.345 176.201 176.600 -0.090 0.000 1.037 160 K CA -0.520 55.690 56.287 -0.129 0.000 0.995 160 K CB 0.712 33.164 32.500 -0.080 0.000 0.938 160 K HN 0.749 nan 8.250 nan 0.000 0.475 161 L N 5.061 126.235 121.223 -0.081 0.000 2.559 161 L HA 0.089 4.428 4.340 -0.000 0.000 0.274 161 L C 1.016 177.860 176.870 -0.042 0.000 1.205 161 L CA 2.145 56.946 54.840 -0.066 0.000 0.907 161 L CB 0.231 42.246 42.059 -0.074 0.000 1.153 161 L HN 1.003 nan 8.230 nan 0.000 0.490 162 G N 2.854 111.633 108.800 -0.036 0.000 2.255 162 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.196 162 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.196 162 G C 0.183 175.076 174.900 -0.011 0.000 0.998 162 G CA -0.244 44.845 45.100 -0.019 0.000 0.656 162 G HN 0.528 nan 8.290 nan 0.000 0.490 163 K N 1.139 121.528 120.400 -0.017 0.000 2.130 163 K HA 0.568 4.887 4.320 -0.000 0.000 0.268 163 K C 0.541 177.139 176.600 -0.004 0.000 0.983 163 K CA -0.844 55.427 56.287 -0.026 0.000 0.893 163 K CB 1.595 34.063 32.500 -0.053 0.000 1.066 163 K HN 0.163 nan 8.250 nan 0.000 0.450 164 I N 4.400 124.962 120.570 -0.013 0.000 2.533 164 I HA 0.053 4.222 4.170 -0.000 0.000 0.284 164 I C -1.897 174.192 176.117 -0.046 0.000 1.109 164 I CA -2.430 58.872 61.300 0.003 0.000 1.412 164 I CB -0.004 37.998 38.000 0.003 0.000 1.396 164 I HN 0.141 nan 8.210 nan 0.000 0.543 165 P HA 0.124 nan 4.420 nan 0.000 0.260 165 P C -0.006 177.222 177.300 -0.120 0.000 1.651 165 P CA -0.130 62.895 63.100 -0.125 0.000 1.139 165 P CB -0.197 31.392 31.700 -0.185 0.000 1.756 166 T N -1.518 112.976 114.554 -0.099 0.000 2.910 166 T HA 0.263 4.613 4.350 -0.000 0.000 0.279 166 T C 1.428 176.095 174.700 -0.054 0.000 0.989 166 T CA -0.680 61.372 62.100 -0.079 0.000 0.968 166 T CB 0.324 69.147 68.868 -0.075 0.000 1.135 166 T HN -0.075 nan 8.240 nan 0.000 0.562 167 V N 1.149 121.053 119.914 -0.017 0.000 2.287 167 V HA -0.165 3.955 4.120 -0.000 0.000 0.248 167 V C 2.758 178.867 176.094 0.026 0.000 1.053 167 V CA 2.219 64.539 62.300 0.033 0.000 1.027 167 V CB -0.969 30.872 31.823 0.030 0.000 0.646 167 V HN 0.917 nan 8.190 nan 0.000 0.447 168 E N -0.304 119.887 120.200 -0.015 0.000 2.076 168 E HA -0.133 4.217 4.350 -0.000 0.000 0.190 168 E C 2.087 178.664 176.600 -0.039 0.000 0.979 168 E CA 0.877 57.261 56.400 -0.026 0.000 0.807 168 E CB -0.216 29.461 29.700 -0.038 0.000 0.761 168 E HN 0.499 nan 8.360 nan 0.000 0.454 169 N N 0.744 119.409 118.700 -0.057 0.000 2.223 169 N HA -0.049 4.691 4.740 -0.000 0.000 0.185 169 N C 0.475 175.928 175.510 -0.095 0.000 1.016 169 N CA 0.572 53.577 53.050 -0.076 0.000 0.863 169 N CB -0.014 38.421 38.487 -0.086 0.000 0.983 169 N HN -0.063 nan 8.380 nan 0.000 0.429 170 S N 0.041 115.681 115.700 -0.100 0.000 2.624 170 S HA 0.381 4.851 4.470 -0.000 0.000 0.263 170 S C 0.237 174.765 174.600 -0.119 0.000 1.287 170 S CA -0.529 57.571 58.200 -0.167 0.000 0.990 170 S CB 1.543 64.580 63.200 -0.272 0.000 0.950 170 S HN 0.168 nan 8.310 nan 0.000 0.561 171 I N 0.900 121.336 120.570 -0.224 0.000 2.498 171 I HA 0.456 4.626 4.170 -0.000 0.000 0.290 171 I C -1.654 174.262 176.117 -0.335 0.000 1.032 171 I CA -0.936 60.236 61.300 -0.214 0.000 1.073 171 I CB 0.902 38.696 38.000 -0.343 0.000 1.251 171 I HN 0.496 nan 8.210 nan 0.000 0.426 172 F N 6.714 126.456 119.950 -0.346 0.000 2.404 172 F HA 0.332 4.859 4.527 -0.000 0.000 0.358 172 F C 1.334 177.002 175.800 -0.219 0.000 1.120 172 F CA -0.342 57.521 58.000 -0.228 0.000 1.144 172 F CB 0.613 39.508 39.000 -0.175 0.000 1.133 172 F HN 0.556 nan 8.300 nan 0.000 0.495 173 H N 3.788 122.888 119.070 0.050 0.000 2.344 173 H HA 0.187 4.743 4.556 -0.000 0.000 0.307 173 H C 0.474 175.848 175.328 0.075 0.000 1.057 173 H CA 1.260 57.253 56.048 -0.092 0.000 1.373 173 H CB 0.531 30.119 29.762 -0.290 0.000 1.421 173 H HN 0.569 nan 8.280 nan 0.000 0.532 174 M N -1.509 118.259 119.600 0.279 0.000 2.694 174 M HA 0.568 5.048 4.480 -0.000 0.000 0.276 174 M C -1.619 174.612 176.300 -0.115 0.000 1.167 174 M CA -0.934 54.491 55.300 0.209 0.000 0.849 174 M CB 2.183 34.936 32.600 0.254 0.000 1.705 174 M HN -0.078 nan 8.290 nan 0.000 0.504 175 A N 1.657 124.231 122.820 -0.410 0.000 2.511 175 A HA 0.731 5.051 4.320 -0.000 0.000 0.242 175 A C 0.087 177.445 177.584 -0.377 0.000 1.069 175 A CA 0.488 52.053 52.037 -0.787 0.000 0.763 175 A CB -0.447 18.272 19.000 -0.468 0.000 1.001 175 A HN 1.973 nan 8.150 nan 0.000 0.498 176 A N 2.367 125.002 122.820 -0.309 0.000 2.573 176 A HA 0.530 4.850 4.320 -0.000 0.000 0.299 176 A C -0.291 177.222 177.584 -0.117 0.000 1.060 176 A CA -0.209 51.662 52.037 -0.277 0.000 0.736 176 A CB 0.250 19.155 19.000 -0.160 0.000 1.280 176 A HN 1.570 nan 8.150 nan 0.000 0.401 177 W N 1.422 122.722 121.300 0.000 0.000 2.991 177 W HA 0.575 5.234 4.660 -0.000 0.000 0.391 177 W C -0.016 176.524 176.519 0.034 0.000 1.054 177 W CA 0.207 57.557 57.345 0.008 0.000 1.856 177 W CB 0.224 29.691 29.460 0.011 0.000 1.132 177 W HN 0.889 nan 8.180 nan 0.000 0.601 178 S N 0.350 116.145 115.700 0.159 0.000 2.535 178 S HA 0.724 5.194 4.470 -0.000 0.000 0.272 178 S C -0.636 173.983 174.600 0.031 0.000 1.149 178 S CA 0.020 58.324 58.200 0.173 0.000 0.888 178 S CB 1.423 64.778 63.200 0.257 0.000 1.110 178 S HN 0.332 nan 8.310 nan 0.000 0.463 179 G N 1.085 109.920 108.800 0.059 0.000 2.682 179 G HA2 0.782 4.742 3.960 -0.000 0.000 0.290 179 G HA3 0.782 4.742 3.960 -0.000 0.000 0.290 179 G C -1.260 173.601 174.900 -0.066 0.000 1.425 179 G CA -0.285 44.836 45.100 0.035 0.000 0.807 179 G HN 1.010 nan 8.290 nan 0.000 0.482 180 S N -1.999 113.658 115.700 -0.072 0.000 2.611 180 S HA 0.906 5.376 4.470 -0.000 0.000 0.268 180 S C -1.137 173.399 174.600 -0.106 0.000 1.156 180 S CA 0.431 58.480 58.200 -0.252 0.000 0.817 180 S CB 1.398 64.447 63.200 -0.251 0.000 1.122 180 S HN 2.335 nan 8.310 nan 0.000 0.466 181 A N 0.418 123.157 122.820 -0.134 0.000 2.601 181 A HA 0.883 5.203 4.320 -0.000 0.000 0.291 181 A C -0.995 176.609 177.584 0.034 0.000 1.075 181 A CA -0.167 51.762 52.037 -0.180 0.000 0.671 181 A CB 0.574 19.135 19.000 -0.732 0.000 1.277 181 A HN 2.213 nan 8.150 nan 0.000 0.417 182 c N -0.957 117.716 118.600 0.122 0.000 3.275 182 c HA 0.780 5.350 4.570 -0.000 0.000 0.345 182 c C -0.889 173.222 174.090 0.036 0.000 1.257 182 c CA -0.769 55.667 56.329 0.178 0.000 1.203 182 c CB 0.384 42.952 42.510 0.097 0.000 1.492 182 c HN 1.346 nan 8.230 nan 0.000 0.484 183 H N 0.725 119.618 119.070 -0.295 0.000 2.459 183 H HA 0.561 5.117 4.556 -0.000 0.000 0.332 183 H C 0.581 175.759 175.328 -0.249 0.000 1.094 183 H CA 0.263 55.943 56.048 -0.613 0.000 1.224 183 H CB 1.476 30.546 29.762 -1.152 0.000 1.449 183 H HN 0.833 nan 8.280 nan 0.000 0.484 184 D N 2.247 122.469 120.400 -0.297 0.000 2.349 184 D HA 0.154 4.794 4.640 -0.000 0.000 0.214 184 D C 1.490 177.873 176.300 0.138 0.000 1.063 184 D CA 0.670 54.659 54.000 -0.018 0.000 0.847 184 D CB 0.561 41.403 40.800 0.071 0.000 0.933 184 D HN 0.811 nan 8.370 nan 0.000 0.513 185 G N 0.451 109.313 108.800 0.103 0.000 2.391 185 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.204 185 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.204 185 G C 1.193 176.128 174.900 0.058 0.000 1.012 185 G CA 0.156 45.361 45.100 0.175 0.000 0.651 185 G HN 0.359 nan 8.290 nan 0.000 0.494 186 K N -0.106 120.226 120.400 -0.113 0.000 2.350 186 K HA 0.430 4.750 4.320 -0.000 0.000 0.196 186 K C 0.472 176.887 176.600 -0.308 0.000 1.084 186 K CA 0.907 57.090 56.287 -0.173 0.000 0.967 186 K CB 0.866 33.239 32.500 -0.211 0.000 0.950 186 K HN 0.279 nan 8.250 nan 0.000 0.512 187 E N -0.671 119.123 120.200 -0.677 0.000 2.388 187 E HA 0.160 4.510 4.350 -0.000 0.000 0.280 187 E C -1.976 174.066 176.600 -0.931 0.000 1.019 187 E CA -0.634 55.322 56.400 -0.739 0.000 0.806 187 E CB 0.528 29.771 29.700 -0.761 0.000 1.246 187 E HN 0.007 nan 8.360 nan 0.000 0.443 188 W N 1.990 122.982 121.300 -0.512 0.000 2.253 188 W HA 0.389 5.049 4.660 -0.000 0.000 0.322 188 W C 0.106 176.296 176.519 -0.548 0.000 1.342 188 W CA 0.023 57.090 57.345 -0.463 0.000 1.218 188 W CB 1.319 30.520 29.460 -0.433 0.000 1.205 188 W HN 0.203 nan 8.180 nan 0.000 0.551 189 T N 3.791 118.244 114.554 -0.168 0.000 2.794 189 T HA 0.397 4.747 4.350 -0.000 0.000 0.280 189 T C -1.226 173.312 174.700 -0.271 0.000 0.987 189 T CA -0.482 61.587 62.100 -0.052 0.000 0.993 189 T CB 0.474 69.395 68.868 0.089 0.000 0.939 189 T HN 0.069 nan 8.240 nan 0.000 0.449 190 Y N 1.881 122.218 120.300 0.061 0.000 2.409 190 Y HA 0.674 5.224 4.550 -0.000 0.000 0.343 190 Y C -0.106 175.770 175.900 -0.040 0.000 0.973 190 Y CA -1.187 56.878 58.100 -0.058 0.000 1.064 190 Y CB 1.284 39.676 38.460 -0.113 0.000 1.207 190 Y HN 0.474 nan 8.280 nan 0.000 0.452 191 I N 2.214 122.827 120.570 0.072 0.000 2.466 191 I HA 0.732 4.902 4.170 -0.000 0.000 0.289 191 I C -0.126 175.992 176.117 0.001 0.000 1.026 191 I CA -0.429 60.884 61.300 0.022 0.000 1.078 191 I CB 2.261 40.242 38.000 -0.032 0.000 1.249 191 I HN 0.786 nan 8.210 nan 0.000 0.429 192 G N 5.270 114.058 108.800 -0.020 0.000 2.741 192 G HA2 0.603 4.563 3.960 -0.000 0.000 0.293 192 G HA3 0.603 4.563 3.960 -0.000 0.000 0.293 192 G C -1.511 173.279 174.900 -0.184 0.000 1.457 192 G CA -0.410 44.640 45.100 -0.083 0.000 1.098 192 G HN 0.293 nan 8.290 nan 0.000 0.536 193 V N 3.425 123.148 119.914 -0.319 0.000 2.394 193 V HA 0.586 4.706 4.120 -0.000 0.000 0.282 193 V C -0.358 175.096 176.094 -1.066 0.000 1.031 193 V CA -0.521 61.455 62.300 -0.540 0.000 0.881 193 V CB 1.165 32.689 31.823 -0.498 0.000 0.982 193 V HN 0.964 nan 8.190 nan 0.000 0.451 194 D N 2.932 122.808 120.400 -0.874 0.000 2.904 194 D HA 0.794 5.434 4.640 -0.000 0.000 0.290 194 D C 0.142 176.259 176.300 -0.306 0.000 1.180 194 D CA 0.038 53.438 54.000 -1.000 0.000 1.065 194 D CB 1.542 42.011 40.800 -0.552 0.000 1.386 194 D HN 1.132 nan 8.370 nan 0.000 0.599 195 G N -0.764 108.078 108.800 0.070 0.000 2.592 195 G HA2 0.105 4.065 3.960 -0.000 0.000 0.684 195 G HA3 0.105 4.065 3.960 -0.000 0.000 0.684 195 G C -2.928 172.181 174.900 0.348 0.000 1.291 195 G CA -0.438 44.769 45.100 0.178 0.000 0.891 195 G HN 0.684 nan 8.290 nan 0.000 0.544 196 P HA 0.428 nan 4.420 nan 0.000 0.276 196 P C 0.667 178.067 177.300 0.165 0.000 1.252 196 P CA -0.247 62.955 63.100 0.171 0.000 0.802 196 P CB 1.024 32.784 31.700 0.100 0.000 1.035 197 E N 1.042 121.287 120.200 0.075 0.000 2.065 197 E HA -0.243 4.107 4.350 -0.000 0.000 0.201 197 E C 1.496 178.123 176.600 0.045 0.000 1.016 197 E CA 2.343 58.755 56.400 0.021 0.000 0.818 197 E CB -0.956 28.727 29.700 -0.028 0.000 0.749 197 E HN 0.708 nan 8.360 nan 0.000 0.453 198 N N -1.322 117.403 118.700 0.042 0.000 2.398 198 N HA -0.038 4.702 4.740 -0.000 0.000 0.188 198 N C 0.407 175.943 175.510 0.044 0.000 1.122 198 N CA 0.262 53.330 53.050 0.030 0.000 0.866 198 N CB 0.313 38.811 38.487 0.019 0.000 0.970 198 N HN -0.090 nan 8.380 nan 0.000 0.462 199 N N 0.319 119.064 118.700 0.076 0.000 2.528 199 N HA 0.175 4.915 4.740 -0.000 0.000 0.266 199 N C -1.044 174.538 175.510 0.119 0.000 1.528 199 N CA -0.193 52.909 53.050 0.086 0.000 0.959 199 N CB 0.598 39.127 38.487 0.071 0.000 1.430 199 N HN 0.351 nan 8.380 nan 0.000 0.511 200 A N 0.430 123.345 122.820 0.158 0.000 2.475 200 A HA 0.421 4.741 4.320 -0.000 0.000 0.239 200 A C -0.167 177.460 177.584 0.071 0.000 1.087 200 A CA 0.227 52.370 52.037 0.178 0.000 0.779 200 A CB 0.282 19.494 19.000 0.353 0.000 1.036 200 A HN 0.432 nan 8.150 nan 0.000 0.506 201 L N 0.547 121.752 121.223 -0.030 0.000 2.476 201 L HA 0.575 4.915 4.340 -0.000 0.000 0.269 201 L C -0.875 175.914 176.870 -0.135 0.000 0.965 201 L CA -0.315 54.474 54.840 -0.085 0.000 0.845 201 L CB 1.719 43.720 42.059 -0.097 0.000 1.259 201 L HN 0.730 nan 8.230 nan 0.000 0.403 202 L N 5.174 126.350 121.223 -0.078 0.000 2.305 202 L HA 0.508 4.848 4.340 -0.000 0.000 0.281 202 L C -0.764 176.075 176.870 -0.052 0.000 1.085 202 L CA -0.067 54.735 54.840 -0.064 0.000 0.813 202 L CB 0.351 42.417 42.059 0.013 0.000 1.157 202 L HN 0.639 nan 8.230 nan 0.000 0.436 203 K N 6.585 126.958 120.400 -0.046 0.000 2.316 203 K HA 0.596 4.916 4.320 -0.000 0.000 0.251 203 K C -1.290 175.346 176.600 0.060 0.000 0.934 203 K CA -0.655 55.639 56.287 0.011 0.000 0.802 203 K CB 2.508 35.018 32.500 0.017 0.000 1.171 203 K HN 0.517 nan 8.250 nan 0.000 0.426 204 I N 2.057 122.687 120.570 0.099 0.000 2.509 204 I HA 0.359 4.529 4.170 -0.000 0.000 0.293 204 I C -0.642 175.567 176.117 0.153 0.000 1.020 204 I CA -0.863 60.500 61.300 0.105 0.000 1.088 204 I CB 2.044 40.079 38.000 0.060 0.000 1.267 204 I HN 0.455 nan 8.210 nan 0.000 0.430 205 K N 5.302 125.797 120.400 0.158 0.000 2.471 205 K HA 0.386 4.706 4.320 -0.000 0.000 0.252 205 K C -1.958 174.805 176.600 0.272 0.000 0.938 205 K CA -0.603 55.743 56.287 0.100 0.000 0.796 205 K CB 1.889 34.340 32.500 -0.082 0.000 1.161 205 K HN 0.487 nan 8.250 nan 0.000 0.425 206 Y N 4.463 124.802 120.300 0.066 0.000 2.402 206 Y HA 0.366 4.916 4.550 -0.000 0.000 0.332 206 Y C 0.611 176.587 175.900 0.126 0.000 0.960 206 Y CA 0.812 58.965 58.100 0.089 0.000 1.228 206 Y CB 1.045 39.531 38.460 0.043 0.000 1.120 206 Y HN 1.006 nan 8.280 nan 0.000 0.491 207 G N 4.682 113.482 108.800 -0.000 0.000 2.574 207 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.301 207 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.301 207 G C 0.834 175.810 174.900 0.126 0.000 1.166 207 G CA 0.694 45.841 45.100 0.078 0.000 0.971 207 G HN 0.492 nan 8.290 nan 0.000 0.542 208 E N 1.559 121.782 120.200 0.038 0.000 2.452 208 E HA 0.472 4.822 4.350 -0.000 0.000 0.197 208 E C 1.358 177.894 176.600 -0.106 0.000 1.022 208 E CA 0.820 57.202 56.400 -0.029 0.000 0.890 208 E CB 0.380 30.084 29.700 0.007 0.000 0.918 208 E HN 0.937 nan 8.360 nan 0.000 0.496 209 A N 0.901 123.697 122.820 -0.038 0.000 2.301 209 A HA 0.426 4.746 4.320 -0.000 0.000 0.298 209 A C -0.886 176.645 177.584 -0.087 0.000 1.185 209 A CA -0.438 51.596 52.037 -0.006 0.000 0.830 209 A CB -0.014 19.046 19.000 0.100 0.000 1.112 209 A HN -0.017 nan 8.150 nan 0.000 0.508 210 Y N 1.671 122.034 120.300 0.106 0.000 2.402 210 Y HA 0.266 4.816 4.550 -0.000 0.000 0.333 210 Y C 1.722 177.671 175.900 0.081 0.000 1.076 210 Y CA 0.912 59.066 58.100 0.091 0.000 1.299 210 Y CB 0.968 39.464 38.460 0.059 0.000 1.197 210 Y HN 0.789 nan 8.280 nan 0.000 0.517 211 T N -2.687 111.979 114.554 0.187 0.000 2.954 211 T HA 0.249 4.599 4.350 -0.000 0.000 0.252 211 T C -0.104 174.643 174.700 0.079 0.000 0.983 211 T CA 0.090 62.259 62.100 0.115 0.000 0.941 211 T CB 0.557 69.472 68.868 0.078 0.000 1.141 211 T HN 0.488 nan 8.240 nan 0.000 0.500 212 D N 0.455 120.904 120.400 0.082 0.000 2.710 212 D HA 0.498 5.138 4.640 -0.000 0.000 0.276 212 D C -1.463 174.862 176.300 0.043 0.000 1.267 212 D CA 0.001 54.032 54.000 0.052 0.000 0.772 212 D CB 2.024 42.843 40.800 0.031 0.000 1.299 212 D HN 0.348 nan 8.370 nan 0.000 0.421 213 T N -1.868 112.697 114.554 0.017 0.000 2.843 213 T HA 0.665 5.015 4.350 -0.000 0.000 0.302 213 T C -1.575 173.125 174.700 -0.000 0.000 1.232 213 T CA -0.653 61.426 62.100 -0.035 0.000 1.009 213 T CB 1.532 70.304 68.868 -0.159 0.000 1.254 213 T HN 0.323 nan 8.240 nan 0.000 0.504 214 Y N 0.674 120.867 120.300 -0.177 0.000 2.477 214 Y HA 0.553 5.103 4.550 -0.000 0.000 0.347 214 Y C -0.326 175.465 175.900 -0.182 0.000 0.981 214 Y CA -0.835 57.198 58.100 -0.112 0.000 1.033 214 Y CB 1.736 40.185 38.460 -0.018 0.000 1.245 214 Y HN 0.809 nan 8.280 nan 0.000 0.455 215 H N 2.114 121.009 119.070 -0.293 0.000 2.479 215 H HA 0.207 4.763 4.556 -0.000 0.000 0.335 215 H C -0.245 175.079 175.328 -0.006 0.000 1.142 215 H CA -0.496 55.482 56.048 -0.117 0.000 1.234 215 H CB 2.096 31.771 29.762 -0.145 0.000 1.503 215 H HN 0.619 nan 8.280 nan 0.000 0.510 216 S N 1.777 117.578 115.700 0.167 0.000 2.563 216 S HA -0.105 4.365 4.470 -0.000 0.000 0.294 216 S C 0.512 175.175 174.600 0.105 0.000 1.279 216 S CA 0.119 58.371 58.200 0.086 0.000 1.069 216 S CB -0.196 63.034 63.200 0.049 0.000 0.828 216 S HN 0.658 nan 8.310 nan 0.000 0.497 217 Y N 2.362 122.726 120.300 0.107 0.000 2.527 217 Y HA 0.694 5.244 4.550 -0.000 0.000 0.247 217 Y C 0.961 176.903 175.900 0.069 0.000 1.138 217 Y CA -0.052 58.099 58.100 0.085 0.000 1.228 217 Y CB -0.186 38.357 38.460 0.138 0.000 1.252 217 Y HN 0.594 nan 8.280 nan 0.000 0.531 218 A N 0.340 123.029 122.820 -0.218 0.000 2.585 218 A HA 0.284 4.604 4.320 -0.000 0.000 0.266 218 A C 0.366 177.904 177.584 -0.077 0.000 1.178 218 A CA -0.064 51.918 52.037 -0.091 0.000 0.966 218 A CB -0.653 18.271 19.000 -0.127 0.000 1.170 218 A HN 0.434 nan 8.150 nan 0.000 0.558 219 N N 0.378 119.035 118.700 -0.072 0.000 2.735 219 N HA -0.173 4.566 4.740 -0.000 0.000 0.248 219 N C -0.556 174.937 175.510 -0.027 0.000 1.083 219 N CA 1.066 54.100 53.050 -0.027 0.000 0.703 219 N CB -1.013 37.471 38.487 -0.004 0.000 1.005 219 N HN 0.440 nan 8.380 nan 0.000 0.550 220 N N 0.742 119.412 118.700 -0.051 0.000 2.701 220 N HA 0.270 5.010 4.740 -0.000 0.000 0.258 220 N C -0.781 174.711 175.510 -0.030 0.000 1.262 220 N CA -0.462 52.566 53.050 -0.036 0.000 0.780 220 N CB 0.273 38.734 38.487 -0.043 0.000 1.380 220 N HN 0.271 nan 8.380 nan 0.000 0.548 221 I N 1.022 121.601 120.570 0.015 0.000 7.316 221 I HA -0.336 3.834 4.170 -0.000 0.000 0.126 221 I C 0.155 176.341 176.117 0.115 0.000 1.806 221 I CA 0.020 61.362 61.300 0.070 0.000 2.125 221 I CB -0.891 37.087 38.000 -0.036 0.000 3.572 221 I HN 0.392 nan 8.210 nan 0.000 0.196 222 L N 4.282 125.578 121.223 0.123 0.000 2.593 222 L HA 0.255 4.595 4.340 -0.000 0.000 0.287 222 L C 0.608 177.603 176.870 0.208 0.000 1.243 222 L CA 1.281 56.177 54.840 0.093 0.000 0.890 222 L CB 0.263 42.371 42.059 0.081 0.000 1.134 222 L HN 0.472 nan 8.230 nan 0.000 0.502 223 R N 1.993 122.573 120.500 0.133 0.000 2.629 223 R HA 0.548 4.888 4.340 -0.000 0.000 0.266 223 R C -0.994 175.347 176.300 0.067 0.000 1.051 223 R CA -0.311 55.888 56.100 0.166 0.000 0.895 223 R CB 1.903 32.285 30.300 0.136 0.000 1.246 223 R HN 0.791 nan 8.270 nan 0.000 0.459 224 T N -0.621 113.963 114.554 0.051 0.000 2.676 224 T HA 0.207 4.557 4.350 -0.000 0.000 0.269 224 T C 0.400 175.080 174.700 -0.035 0.000 0.952 224 T CA -0.352 61.733 62.100 -0.025 0.000 1.040 224 T CB 1.607 70.436 68.868 -0.064 0.000 1.352 224 T HN 0.591 nan 8.240 nan 0.000 0.554 225 Q N 0.057 119.797 119.800 -0.100 0.000 2.224 225 Q HA -0.012 4.328 4.340 -0.000 0.000 0.203 225 Q C -0.123 175.808 176.000 -0.115 0.000 0.970 225 Q CA 0.994 56.728 55.803 -0.115 0.000 0.865 225 Q CB 0.086 28.727 28.738 -0.161 0.000 0.922 225 Q HN 0.585 nan 8.270 nan 0.000 0.445 226 E N -0.072 120.036 120.200 -0.155 0.000 2.586 226 E HA -0.181 4.169 4.350 -0.000 0.000 0.259 226 E C -0.566 175.746 176.600 -0.480 0.000 1.107 226 E CA 1.203 57.516 56.400 -0.144 0.000 0.754 226 E CB -2.223 27.576 29.700 0.165 0.000 1.335 226 E HN 0.467 nan 8.360 nan 0.000 0.411 227 S N -2.760 112.414 115.700 -0.876 0.000 2.661 227 S HA 0.731 5.201 4.470 -0.000 0.000 0.268 227 S C -0.423 173.665 174.600 -0.853 0.000 1.162 227 S CA -0.638 56.938 58.200 -1.040 0.000 0.817 227 S CB 1.634 64.694 63.200 -0.234 0.000 1.141 227 S HN 0.670 nan 8.310 nan 0.000 0.477 228 A N 0.779 123.383 122.820 -0.361 0.000 2.520 228 A HA 0.497 4.817 4.320 -0.000 0.000 0.245 228 A C 1.021 178.581 177.584 -0.041 0.000 1.072 228 A CA -0.126 51.882 52.037 -0.048 0.000 0.761 228 A CB -1.532 17.608 19.000 0.234 0.000 1.004 228 A HN 1.639 nan 8.150 nan 0.000 0.499 229 c N 2.053 120.632 118.600 -0.034 0.000 2.711 229 c HA 0.532 5.102 4.570 -0.000 0.000 0.306 229 c C 0.298 174.429 174.090 0.068 0.000 1.479 229 c CA -1.250 55.082 56.329 0.006 0.000 2.271 229 c CB -0.145 42.358 42.510 -0.011 0.000 2.155 229 c HN 0.793 nan 8.230 nan 0.000 0.674 230 N N -0.424 118.324 118.700 0.079 0.000 2.480 230 N HA 0.386 5.126 4.740 -0.000 0.000 0.289 230 N C -1.675 173.998 175.510 0.272 0.000 1.073 230 N CA -0.133 52.997 53.050 0.134 0.000 0.885 230 N CB 1.759 40.138 38.487 -0.180 0.000 1.421 230 N HN 0.763 nan 8.380 nan 0.000 0.503 231 c N 2.669 121.463 118.600 0.324 0.000 2.351 231 c HA 0.644 5.213 4.570 -0.000 0.000 0.326 231 c C 0.559 174.742 174.090 0.154 0.000 1.272 231 c CA -0.818 55.629 56.329 0.196 0.000 1.650 231 c CB 0.030 42.556 42.510 0.026 0.000 2.257 231 c HN 0.662 nan 8.230 nan 0.000 0.505 232 I N 2.122 122.732 120.570 0.066 0.000 2.533 232 I HA 0.583 4.753 4.170 -0.000 0.000 0.290 232 I C 0.877 176.732 176.117 -0.437 0.000 1.056 232 I CA 0.439 61.592 61.300 -0.245 0.000 1.057 232 I CB 1.458 39.397 38.000 -0.102 0.000 1.240 232 I HN 0.941 nan 8.210 nan 0.000 0.423 233 G N 4.637 112.902 108.800 -0.891 0.000 2.296 233 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.282 233 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.282 233 G C 1.018 175.283 174.900 -1.058 0.000 1.014 233 G CA 0.553 45.202 45.100 -0.752 0.000 0.812 233 G HN 2.004 nan 8.290 nan 0.000 0.508 234 G N -1.750 106.391 108.800 -1.098 0.000 2.175 234 G HA2 -0.268 3.691 3.960 -0.000 0.000 0.244 234 G HA3 -0.268 3.691 3.960 -0.000 0.000 0.244 234 G C 0.044 174.432 174.900 -0.853 0.000 0.982 234 G CA 0.352 44.472 45.100 -1.634 0.000 0.641 234 G HN 0.991 nan 8.290 nan 0.000 0.527 235 N N 0.327 118.701 118.700 -0.543 0.000 2.425 235 N HA 0.532 5.272 4.740 -0.000 0.000 0.268 235 N C -0.334 174.986 175.510 -0.316 0.000 0.991 235 N CA 0.073 52.871 53.050 -0.421 0.000 0.931 235 N CB 1.433 39.725 38.487 -0.325 0.000 1.130 235 N HN 0.228 nan 8.380 nan 0.000 0.493 236 c N 2.623 120.998 118.600 -0.375 0.000 2.355 236 c HA 0.503 5.073 4.570 -0.000 0.000 0.332 236 c C -0.298 173.581 174.090 -0.352 0.000 1.255 236 c CA -0.787 55.422 56.329 -0.200 0.000 1.792 236 c CB -0.775 41.660 42.510 -0.126 0.000 2.300 236 c HN 0.577 nan 8.230 nan 0.000 0.515 237 Y N 2.323 122.599 120.300 -0.041 0.000 2.377 237 Y HA 0.712 5.262 4.550 -0.000 0.000 0.339 237 Y C -0.097 175.823 175.900 0.033 0.000 1.011 237 Y CA -0.784 57.308 58.100 -0.013 0.000 1.093 237 Y CB 1.296 39.725 38.460 -0.053 0.000 1.201 237 Y HN 0.536 nan 8.280 nan 0.000 0.455 238 L N 4.812 126.149 121.223 0.190 0.000 2.436 238 L HA 0.522 4.862 4.340 -0.000 0.000 0.268 238 L C -1.157 175.661 176.870 -0.086 0.000 0.974 238 L CA -0.810 54.056 54.840 0.044 0.000 0.826 238 L CB 1.796 43.813 42.059 -0.070 0.000 1.291 238 L HN 0.715 nan 8.230 nan 0.000 0.406 239 M N 6.334 125.761 119.600 -0.289 0.000 2.249 239 M HA 0.526 5.006 4.480 -0.000 0.000 0.351 239 M C -0.936 175.121 176.300 -0.405 0.000 1.180 239 M CA -0.351 54.492 55.300 -0.762 0.000 1.127 239 M CB 0.845 33.003 32.600 -0.737 0.000 1.546 239 M HN 0.742 nan 8.290 nan 0.000 0.461 240 I N 0.324 120.668 120.570 -0.377 0.000 3.074 240 I HA 0.760 4.930 4.170 -0.000 0.000 0.310 240 I C -0.951 175.132 176.117 -0.057 0.000 1.153 240 I CA -0.618 60.592 61.300 -0.151 0.000 0.993 240 I CB 2.567 40.521 38.000 -0.076 0.000 1.237 240 I HN 0.595 nan 8.210 nan 0.000 0.443 241 T N 0.681 115.252 114.554 0.028 0.000 2.816 241 T HA 0.500 4.850 4.350 -0.000 0.000 0.299 241 T C -2.074 172.612 174.700 -0.023 0.000 1.230 241 T CA -0.222 61.919 62.100 0.068 0.000 1.007 241 T CB 1.866 70.749 68.868 0.025 0.000 1.289 241 T HN 0.886 nan 8.240 nan 0.000 0.508 242 D N -0.590 119.731 120.400 -0.131 0.000 2.803 242 D HA 0.651 5.291 4.640 -0.000 0.000 0.218 242 D C -0.299 175.881 176.300 -0.200 0.000 1.245 242 D CA 0.858 54.679 54.000 -0.297 0.000 0.821 242 D CB 1.803 42.081 40.800 -0.869 0.000 1.626 242 D HN 1.067 nan 8.370 nan 0.000 0.487 243 G N 0.583 109.297 108.800 -0.143 0.000 2.346 243 G HA2 0.316 4.276 3.960 -0.000 0.000 0.294 243 G HA3 0.316 4.276 3.960 -0.000 0.000 0.294 243 G C -1.183 173.669 174.900 -0.079 0.000 1.294 243 G CA -0.182 44.855 45.100 -0.105 0.000 0.962 243 G HN 0.557 nan 8.290 nan 0.000 0.508 244 S N -0.259 115.402 115.700 -0.064 0.000 2.523 244 S HA 0.557 5.027 4.470 -0.000 0.000 0.275 244 S C 1.675 176.279 174.600 0.006 0.000 1.281 244 S CA 0.868 59.052 58.200 -0.026 0.000 1.050 244 S CB 1.057 64.251 63.200 -0.010 0.000 0.937 244 S HN 2.082 nan 8.310 nan 0.000 0.492 245 A N 4.199 127.039 122.820 0.035 0.000 2.125 245 A HA 0.024 4.344 4.320 -0.000 0.000 0.219 245 A C 2.117 179.763 177.584 0.103 0.000 1.156 245 A CA 1.653 53.748 52.037 0.097 0.000 0.671 245 A CB -0.507 18.519 19.000 0.043 0.000 0.794 245 A HN 0.747 nan 8.150 nan 0.000 0.459 246 S N -1.911 113.809 115.700 0.034 0.000 2.511 246 S HA 0.367 4.837 4.470 -0.000 0.000 0.214 246 S C 1.129 175.687 174.600 -0.069 0.000 0.997 246 S CA 0.375 58.553 58.200 -0.036 0.000 0.908 246 S CB 0.415 63.594 63.200 -0.036 0.000 0.803 246 S HN 0.777 nan 8.310 nan 0.000 0.504 247 G N 1.049 109.855 108.800 0.010 0.000 3.356 247 G HA2 0.471 4.431 3.960 -0.000 0.000 0.178 247 G HA3 0.471 4.431 3.960 -0.000 0.000 0.178 247 G C -0.722 174.258 174.900 0.134 0.000 1.130 247 G CA -0.533 44.600 45.100 0.055 0.000 0.800 247 G HN 0.142 nan 8.290 nan 0.000 0.669 248 I N 1.738 122.376 120.570 0.114 0.000 2.496 248 I HA 0.398 4.568 4.170 -0.000 0.000 0.285 248 I C -0.277 175.748 176.117 -0.153 0.000 1.080 248 I CA 0.109 61.440 61.300 0.052 0.000 1.404 248 I CB 0.611 38.653 38.000 0.071 0.000 1.403 248 I HN 0.047 nan 8.210 nan 0.000 0.539 249 S N 5.361 120.851 115.700 -0.349 0.000 2.620 249 S HA 0.184 4.654 4.470 -0.000 0.000 0.244 249 S C -0.206 174.312 174.600 -0.137 0.000 1.192 249 S CA -0.710 57.298 58.200 -0.319 0.000 1.148 249 S CB 0.878 63.744 63.200 -0.558 0.000 1.106 249 S HN 0.610 nan 8.310 nan 0.000 0.474 250 E N 2.418 122.636 120.200 0.029 0.000 2.152 250 E HA 0.307 4.657 4.350 -0.000 0.000 0.285 250 E C 0.411 177.128 176.600 0.195 0.000 1.043 250 E CA -0.625 55.844 56.400 0.115 0.000 0.839 250 E CB 0.390 30.172 29.700 0.137 0.000 1.069 250 E HN 0.768 nan 8.360 nan 0.000 0.399 251 C N 4.079 123.460 119.300 0.134 0.000 2.595 251 C HA 0.603 5.063 4.460 -0.000 0.000 0.384 251 C C 0.094 175.132 174.990 0.080 0.000 1.289 251 C CA -0.641 58.436 59.018 0.098 0.000 2.372 251 C CB 0.134 27.873 27.740 -0.002 0.000 2.593 251 C HN 0.848 nan 8.230 nan 0.000 0.639 252 R N 0.891 121.374 120.500 -0.028 0.000 2.905 252 R HA 0.745 5.085 4.340 -0.000 0.000 0.260 252 R C -1.687 174.447 176.300 -0.276 0.000 1.086 252 R CA -0.505 55.548 56.100 -0.079 0.000 0.978 252 R CB 1.288 31.487 30.300 -0.168 0.000 1.215 252 R HN 0.684 nan 8.270 nan 0.000 0.480 253 F N 0.828 120.683 119.950 -0.159 0.000 2.540 253 F HA 0.456 4.983 4.527 -0.000 0.000 0.317 253 F C -0.396 175.271 175.800 -0.222 0.000 1.104 253 F CA -0.767 57.152 58.000 -0.136 0.000 0.913 253 F CB 1.674 40.641 39.000 -0.054 0.000 1.170 253 F HN 0.028 nan 8.300 nan 0.000 0.450 254 L N 3.294 124.470 121.223 -0.078 0.000 2.322 254 L HA 0.507 4.847 4.340 -0.000 0.000 0.279 254 L C -0.351 176.431 176.870 -0.146 0.000 1.036 254 L CA -0.912 53.815 54.840 -0.187 0.000 0.807 254 L CB 1.822 43.705 42.059 -0.293 0.000 1.226 254 L HN 0.523 nan 8.230 nan 0.000 0.433 255 K N 4.038 124.297 120.400 -0.235 0.000 2.293 255 K HA 0.614 4.934 4.320 -0.000 0.000 0.267 255 K C -1.254 175.132 176.600 -0.357 0.000 1.010 255 K CA -0.413 55.601 56.287 -0.455 0.000 0.875 255 K CB 0.995 33.224 32.500 -0.452 0.000 1.106 255 K HN 0.517 nan 8.250 nan 0.000 0.450 256 I N 3.970 124.312 120.570 -0.379 0.000 2.433 256 I HA 0.417 4.587 4.170 -0.000 0.000 0.292 256 I C -0.390 175.541 176.117 -0.310 0.000 1.001 256 I CA -0.908 60.228 61.300 -0.274 0.000 1.119 256 I CB 1.983 39.861 38.000 -0.203 0.000 1.289 256 I HN 0.529 nan 8.210 nan 0.000 0.438 257 R N 5.205 125.532 120.500 -0.289 0.000 2.476 257 R HA 0.334 4.674 4.340 -0.000 0.000 0.305 257 R C -0.498 175.577 176.300 -0.376 0.000 0.965 257 R CA -0.339 55.562 56.100 -0.332 0.000 0.867 257 R CB 0.998 31.122 30.300 -0.294 0.000 1.176 257 R HN 0.706 nan 8.270 nan 0.000 0.447 258 E N 2.728 122.603 120.200 -0.541 0.000 2.328 258 E HA -0.269 4.081 4.350 -0.000 0.000 0.233 258 E C 0.501 176.495 176.600 -1.009 0.000 1.219 258 E CA 0.914 56.692 56.400 -1.036 0.000 0.717 258 E CB -1.070 28.340 29.700 -0.484 0.000 1.210 258 E HN 1.160 nan 8.360 nan 0.000 0.381 259 G N -0.376 108.004 108.800 -0.700 0.000 2.179 259 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.260 259 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.260 259 G C 0.208 175.020 174.900 -0.147 0.000 0.977 259 G CA 0.516 45.452 45.100 -0.273 0.000 0.641 259 G HN 0.299 nan 8.290 nan 0.000 0.533 260 R N -0.604 119.787 120.500 -0.182 0.000 2.711 260 R HA 0.670 5.010 4.340 -0.000 0.000 0.284 260 R C 0.004 176.236 176.300 -0.113 0.000 0.968 260 R CA -1.000 55.036 56.100 -0.106 0.000 0.924 260 R CB 1.485 31.734 30.300 -0.086 0.000 1.162 260 R HN 0.197 nan 8.270 nan 0.000 0.465 261 I N 4.295 124.825 120.570 -0.066 0.000 2.396 261 I HA 0.086 4.256 4.170 -0.000 0.000 0.289 261 I C 1.368 177.445 176.117 -0.067 0.000 1.056 261 I CA 0.250 61.507 61.300 -0.072 0.000 1.365 261 I CB 0.772 38.767 38.000 -0.009 0.000 1.407 261 I HN 0.684 nan 8.210 nan 0.000 0.509 262 I N 2.473 122.979 120.570 -0.107 0.000 4.139 262 I HA 0.418 4.588 4.170 -0.000 0.000 0.335 262 I C 0.351 176.422 176.117 -0.078 0.000 1.327 262 I CA -0.099 61.148 61.300 -0.088 0.000 1.112 262 I CB 0.219 38.153 38.000 -0.111 0.000 1.058 262 I HN 0.425 nan 8.210 nan 0.000 0.396 263 K N 1.629 121.970 120.400 -0.099 0.000 2.572 263 K HA 0.416 4.736 4.320 -0.000 0.000 0.263 263 K C -1.420 175.097 176.600 -0.139 0.000 0.932 263 K CA -0.446 55.785 56.287 -0.092 0.000 0.838 263 K CB 2.375 34.825 32.500 -0.083 0.000 1.366 263 K HN 0.101 nan 8.250 nan 0.000 0.425 264 E N 3.175 123.265 120.200 -0.183 0.000 2.191 264 E HA 0.405 4.755 4.350 -0.000 0.000 0.278 264 E C -0.719 175.535 176.600 -0.577 0.000 0.972 264 E CA -0.591 55.581 56.400 -0.380 0.000 0.804 264 E CB 1.757 31.210 29.700 -0.412 0.000 1.110 264 E HN 0.333 nan 8.360 nan 0.000 0.394 265 I N 3.478 123.727 120.570 -0.536 0.000 2.410 265 I HA 0.271 4.441 4.170 -0.000 0.000 0.286 265 I C -1.066 174.820 176.117 -0.386 0.000 1.009 265 I CA -0.743 60.333 61.300 -0.373 0.000 1.111 265 I CB 0.769 38.725 38.000 -0.074 0.000 1.262 265 I HN 0.387 nan 8.210 nan 0.000 0.443 266 F N 6.653 126.637 119.950 0.057 0.000 2.361 266 F HA 0.487 5.014 4.527 -0.000 0.000 0.364 266 F C -2.052 173.789 175.800 0.068 0.000 1.120 266 F CA -2.572 55.456 58.000 0.047 0.000 1.102 266 F CB 0.137 39.143 39.000 0.011 0.000 1.183 266 F HN 0.212 nan 8.300 nan 0.000 0.476 267 P HA 0.246 nan 4.420 nan 0.000 0.272 267 P C -0.136 177.251 177.300 0.146 0.000 1.223 267 P CA -0.378 62.834 63.100 0.186 0.000 0.784 267 P CB 0.762 32.597 31.700 0.225 0.000 0.923 268 T N -2.051 112.565 114.554 0.103 0.000 2.949 268 T HA 0.718 5.068 4.350 -0.000 0.000 0.287 268 T C 0.530 175.245 174.700 0.024 0.000 1.034 268 T CA 0.009 62.145 62.100 0.061 0.000 1.018 268 T CB 1.376 70.273 68.868 0.049 0.000 1.135 268 T HN 0.757 nan 8.240 nan 0.000 0.532 269 G N 1.014 109.805 108.800 -0.016 0.000 2.545 269 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.240 269 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.240 269 G C -0.172 174.690 174.900 -0.064 0.000 1.172 269 G CA -0.292 44.764 45.100 -0.075 0.000 0.949 269 G HN 0.870 nan 8.290 nan 0.000 0.574 270 R N 1.759 122.202 120.500 -0.095 0.000 2.878 270 R HA 0.307 4.647 4.340 -0.000 0.000 0.239 270 R C 1.541 177.846 176.300 0.010 0.000 1.515 270 R CA 0.848 56.912 56.100 -0.059 0.000 1.210 270 R CB -0.429 29.815 30.300 -0.094 0.000 1.209 270 R HN 1.226 nan 8.270 nan 0.000 0.610 271 V N 0.692 120.622 119.914 0.027 0.000 3.578 271 V HA 0.126 4.246 4.120 -0.000 0.000 0.290 271 V C 2.011 178.155 176.094 0.083 0.000 1.376 271 V CA -0.019 62.322 62.300 0.070 0.000 1.083 271 V CB -0.029 31.839 31.823 0.075 0.000 0.911 271 V HN 0.425 nan 8.190 nan 0.000 0.433 272 K N 0.943 121.384 120.400 0.069 0.000 2.071 272 K HA -0.268 4.052 4.320 -0.000 0.000 0.217 272 K C 0.607 177.340 176.600 0.222 0.000 1.054 272 K CA 2.449 58.797 56.287 0.100 0.000 0.937 272 K CB -0.199 32.313 32.500 0.020 0.000 0.719 272 K HN 0.805 nan 8.250 nan 0.000 0.454 273 H N -1.422 117.747 119.070 0.164 0.000 3.179 273 H HA 0.209 4.765 4.556 -0.000 0.000 0.331 273 H C -1.843 173.549 175.328 0.105 0.000 1.013 273 H CA -0.638 55.505 56.048 0.158 0.000 1.430 273 H CB 1.720 31.607 29.762 0.208 0.000 1.895 273 H HN -0.023 nan 8.280 nan 0.000 0.468 274 T N 5.364 120.104 114.554 0.311 0.000 3.011 274 T HA 0.274 4.624 4.350 -0.000 0.000 0.303 274 T C -1.058 173.748 174.700 0.178 0.000 0.997 274 T CA -0.953 61.282 62.100 0.225 0.000 1.007 274 T CB 1.448 70.401 68.868 0.143 0.000 1.017 274 T HN 0.621 nan 8.240 nan 0.000 0.443 275 E N 1.415 121.706 120.200 0.151 0.000 2.416 275 E HA 0.491 4.841 4.350 -0.000 0.000 0.273 275 E C -0.917 175.697 176.600 0.024 0.000 0.935 275 E CA -1.290 55.160 56.400 0.083 0.000 0.784 275 E CB 1.652 31.422 29.700 0.117 0.000 1.301 275 E HN 0.628 nan 8.360 nan 0.000 0.454 276 E N -0.150 120.050 120.200 -0.001 0.000 2.183 276 E HA -0.200 4.149 4.350 -0.000 0.000 0.196 276 E C -0.738 175.847 176.600 -0.025 0.000 1.364 276 E CA 0.123 56.504 56.400 -0.031 0.000 0.700 276 E CB -1.677 27.976 29.700 -0.077 0.000 1.106 276 E HN 0.401 nan 8.360 nan 0.000 0.347 277 c N 1.140 119.731 118.600 -0.016 0.000 2.634 277 c HA 0.100 4.670 4.570 -0.000 0.000 0.418 277 c C 1.257 175.376 174.090 0.048 0.000 1.373 277 c CA -0.079 56.267 56.329 0.028 0.000 1.756 277 c CB -0.097 42.446 42.510 0.054 0.000 2.589 277 c HN 0.320 nan 8.230 nan 0.000 0.602 278 T N 3.579 118.197 114.554 0.106 0.000 2.753 278 T HA 0.383 4.733 4.350 -0.000 0.000 0.297 278 T C -0.182 174.648 174.700 0.218 0.000 0.981 278 T CA -0.255 61.944 62.100 0.166 0.000 0.956 278 T CB 0.124 69.133 68.868 0.236 0.000 0.936 278 T HN 0.786 nan 8.240 nan 0.000 0.463 279 c N 2.802 121.485 118.600 0.137 0.000 2.561 279 c HA 1.016 5.586 4.570 -0.000 0.000 0.319 279 c C 0.918 175.018 174.090 0.017 0.000 1.198 279 c CA -0.589 55.798 56.329 0.097 0.000 1.665 279 c CB 1.190 43.740 42.510 0.067 0.000 2.258 279 c HN 1.109 nan 8.230 nan 0.000 0.493 280 G N 0.380 109.177 108.800 -0.004 0.000 2.649 280 G HA2 0.668 4.628 3.960 -0.000 0.000 0.290 280 G HA3 0.668 4.628 3.960 -0.000 0.000 0.290 280 G C -1.621 173.192 174.900 -0.144 0.000 1.426 280 G CA -0.503 44.588 45.100 -0.015 0.000 0.794 280 G HN 0.444 nan 8.290 nan 0.000 0.483 281 F N 1.142 121.062 119.950 -0.050 0.000 2.445 281 F HA 0.476 5.003 4.527 -0.000 0.000 0.359 281 F C 1.446 176.867 175.800 -0.632 0.000 1.101 281 F CA 0.229 58.090 58.000 -0.231 0.000 1.177 281 F CB 1.968 40.900 39.000 -0.113 0.000 1.110 281 F HN 0.549 nan 8.300 nan 0.000 0.522 282 A N 2.375 124.852 122.820 -0.572 0.000 2.132 282 A HA 0.304 4.624 4.320 -0.000 0.000 0.213 282 A C 0.700 178.199 177.584 -0.142 0.000 1.154 282 A CA 1.007 52.718 52.037 -0.542 0.000 0.753 282 A CB -0.255 18.559 19.000 -0.310 0.000 0.826 282 A HN 0.734 nan 8.150 nan 0.000 0.469 283 S N -2.977 112.707 115.700 -0.026 0.000 2.660 283 S HA 0.178 4.648 4.470 -0.000 0.000 0.264 283 S C -0.083 174.539 174.600 0.037 0.000 1.131 283 S CA -0.259 57.942 58.200 0.003 0.000 0.846 283 S CB -0.138 63.056 63.200 -0.010 0.000 1.151 283 S HN -0.009 nan 8.310 nan 0.000 0.486 284 N N 0.703 119.395 118.700 -0.013 0.000 2.430 284 N HA -0.040 4.700 4.740 -0.000 0.000 0.186 284 N C 1.169 176.699 175.510 0.035 0.000 1.032 284 N CA 1.348 54.388 53.050 -0.017 0.000 0.893 284 N CB -0.328 38.148 38.487 -0.019 0.000 0.957 284 N HN 0.656 nan 8.380 nan 0.000 0.442 285 K N -0.711 119.705 120.400 0.028 0.000 2.335 285 K HA 0.092 4.412 4.320 -0.000 0.000 0.195 285 K C -0.344 176.246 176.600 -0.017 0.000 1.058 285 K CA 0.608 56.898 56.287 0.006 0.000 0.988 285 K CB 0.558 33.053 32.500 -0.008 0.000 0.880 285 K HN -0.084 nan 8.250 nan 0.000 0.513 286 T N 0.953 115.505 114.554 -0.004 0.000 2.848 286 T HA 0.442 4.792 4.350 -0.000 0.000 0.285 286 T C -0.541 174.092 174.700 -0.111 0.000 0.995 286 T CA -0.610 61.446 62.100 -0.074 0.000 0.970 286 T CB 1.913 70.739 68.868 -0.071 0.000 0.976 286 T HN 0.003 nan 8.240 nan 0.000 0.441 287 I N 2.572 122.987 120.570 -0.258 0.000 2.437 287 I HA 0.421 4.591 4.170 -0.000 0.000 0.298 287 I C 0.293 176.287 176.117 -0.204 0.000 0.984 287 I CA -0.591 60.492 61.300 -0.361 0.000 1.214 287 I CB 1.414 39.078 38.000 -0.559 0.000 1.365 287 I HN 0.553 nan 8.210 nan 0.000 0.469 288 E N 4.511 124.679 120.200 -0.052 0.000 2.288 288 E HA 0.566 4.916 4.350 -0.000 0.000 0.268 288 E C -1.656 174.986 176.600 0.069 0.000 0.885 288 E CA -0.708 55.703 56.400 0.018 0.000 0.767 288 E CB 2.423 32.304 29.700 0.302 0.000 1.220 288 E HN 0.485 nan 8.360 nan 0.000 0.427 289 c N 1.782 120.253 118.600 -0.215 0.000 2.547 289 c HA 0.746 5.315 4.570 -0.000 0.000 0.313 289 c C -0.155 173.695 174.090 -0.399 0.000 1.191 289 c CA -0.744 55.538 56.329 -0.079 0.000 1.474 289 c CB 0.905 43.455 42.510 0.066 0.000 2.081 289 c HN 0.796 nan 8.230 nan 0.000 0.476 290 A N 1.977 124.677 122.820 -0.200 0.000 2.260 290 A HA 0.756 5.076 4.320 -0.000 0.000 0.314 290 A C -0.044 177.542 177.584 0.004 0.000 1.257 290 A CA -0.172 51.756 52.037 -0.182 0.000 0.871 290 A CB 0.060 18.956 19.000 -0.173 0.000 1.166 290 A HN 1.005 nan 8.150 nan 0.000 0.522 291 c N 0.907 119.520 118.600 0.021 0.000 2.924 291 c HA 0.863 5.433 4.570 -0.000 0.000 0.399 291 c C 0.368 174.471 174.090 0.023 0.000 1.795 291 c CA -0.791 55.559 56.329 0.034 0.000 1.685 291 c CB 1.164 43.708 42.510 0.057 0.000 2.218 291 c HN 0.937 nan 8.230 nan 0.000 0.474 292 R N 1.024 121.534 120.500 0.016 0.000 2.561 292 R HA 0.420 4.760 4.340 -0.000 0.000 0.297 292 R C -1.981 174.305 176.300 -0.023 0.000 0.969 292 R CA -0.076 56.013 56.100 -0.019 0.000 0.879 292 R CB 1.220 31.491 30.300 -0.049 0.000 1.178 292 R HN 0.863 nan 8.270 nan 0.000 0.445 293 D N 3.051 123.398 120.400 -0.087 0.000 2.349 293 D HA 0.092 4.732 4.640 -0.000 0.000 0.232 293 D C -0.380 175.691 176.300 -0.381 0.000 1.071 293 D CA -0.302 53.564 54.000 -0.223 0.000 0.832 293 D CB 1.546 42.295 40.800 -0.086 0.000 1.086 293 D HN 0.642 nan 8.370 nan 0.000 0.504 294 N N 1.705 119.980 118.700 -0.708 0.000 2.336 294 N HA 0.050 4.790 4.740 -0.000 0.000 0.189 294 N C 0.333 175.574 175.510 -0.449 0.000 1.113 294 N CA 0.286 53.070 53.050 -0.443 0.000 0.858 294 N CB 0.530 38.866 38.487 -0.251 0.000 0.970 294 N HN 0.158 nan 8.380 nan 0.000 0.471 295 S N -1.588 113.732 115.700 -0.633 0.000 3.056 295 S HA 0.178 4.648 4.470 -0.000 0.000 0.255 295 S C 0.632 174.930 174.600 -0.504 0.000 1.079 295 S CA -0.126 57.705 58.200 -0.616 0.000 0.810 295 S CB 0.001 62.594 63.200 -1.012 0.000 0.810 295 S HN 0.238 nan 8.310 nan 0.000 0.477 296 Y N 1.800 122.029 120.300 -0.118 0.000 2.522 296 Y HA 0.454 5.004 4.550 -0.000 0.000 0.277 296 Y C 1.210 177.054 175.900 -0.093 0.000 1.104 296 Y CA 0.278 58.334 58.100 -0.073 0.000 1.260 296 Y CB 0.185 38.624 38.460 -0.035 0.000 1.151 296 Y HN 0.213 nan 8.280 nan 0.000 0.539 297 T N -1.374 113.189 114.554 0.015 0.000 2.894 297 T HA 0.648 4.998 4.350 -0.000 0.000 0.309 297 T C 0.125 174.766 174.700 -0.099 0.000 1.208 297 T CA -0.133 61.937 62.100 -0.051 0.000 1.016 297 T CB 1.496 70.340 68.868 -0.040 0.000 1.192 297 T HN 0.010 nan 8.240 nan 0.000 0.491 298 A N 2.446 125.176 122.820 -0.150 0.000 2.275 298 A HA 0.360 4.680 4.320 -0.000 0.000 0.212 298 A C 0.759 178.271 177.584 -0.121 0.000 1.201 298 A CA 0.166 52.121 52.037 -0.137 0.000 0.843 298 A CB -0.170 18.741 19.000 -0.148 0.000 0.873 298 A HN 0.683 nan 8.150 nan 0.000 0.492 299 K N 1.067 121.377 120.400 -0.150 0.000 2.270 299 K HA 0.296 4.616 4.320 -0.000 0.000 0.276 299 K C -0.330 176.260 176.600 -0.016 0.000 1.023 299 K CA -0.358 55.891 56.287 -0.063 0.000 0.955 299 K CB 0.826 33.283 32.500 -0.071 0.000 0.975 299 K HN 0.261 nan 8.250 nan 0.000 0.471 300 R N 2.997 123.505 120.500 0.013 0.000 2.340 300 R HA 0.162 4.502 4.340 -0.000 0.000 0.300 300 R C -2.309 174.056 176.300 0.108 0.000 1.069 300 R CA -1.901 54.225 56.100 0.043 0.000 0.984 300 R CB 0.303 30.628 30.300 0.041 0.000 1.003 300 R HN 0.362 nan 8.270 nan 0.000 0.459 301 P HA -0.032 nan 4.420 nan 0.000 0.267 301 P C -1.019 176.434 177.300 0.256 0.000 1.200 301 P CA 0.318 63.516 63.100 0.164 0.000 0.772 301 P CB 0.364 32.144 31.700 0.133 0.000 0.855 302 F N 2.896 122.972 119.950 0.209 0.000 2.536 302 F HA 0.387 4.914 4.527 -0.000 0.000 0.322 302 F C -0.987 175.067 175.800 0.422 0.000 1.144 302 F CA -0.724 57.438 58.000 0.270 0.000 0.924 302 F CB 1.249 40.435 39.000 0.310 0.000 1.181 302 F HN -0.049 nan 8.300 nan 0.000 0.438 303 V N 5.644 125.560 119.914 0.004 0.000 2.472 303 V HA 0.455 4.575 4.120 -0.000 0.000 0.290 303 V C -0.658 175.461 176.094 0.042 0.000 1.037 303 V CA -0.887 61.504 62.300 0.152 0.000 0.908 303 V CB 1.820 33.718 31.823 0.125 0.000 0.985 303 V HN 0.598 nan 8.190 nan 0.000 0.454 304 K N 4.767 125.263 120.400 0.159 0.000 2.559 304 K HA 0.533 4.853 4.320 -0.000 0.000 0.249 304 K C -1.250 175.313 176.600 -0.061 0.000 0.958 304 K CA -0.439 55.855 56.287 0.012 0.000 0.901 304 K CB 2.094 34.573 32.500 -0.036 0.000 1.124 304 K HN 0.522 nan 8.250 nan 0.000 0.437 305 L N 3.474 124.567 121.223 -0.216 0.000 2.287 305 L HA 0.336 4.676 4.340 -0.000 0.000 0.287 305 L C -0.629 176.085 176.870 -0.260 0.000 1.022 305 L CA -0.651 53.994 54.840 -0.325 0.000 0.814 305 L CB 0.933 42.628 42.059 -0.606 0.000 1.217 305 L HN 0.600 nan 8.230 nan 0.000 0.420 306 N N 4.095 122.687 118.700 -0.181 0.000 2.406 306 N HA 0.052 4.792 4.740 -0.000 0.000 0.251 306 N C 0.649 176.051 175.510 -0.180 0.000 1.069 306 N CA -0.263 52.705 53.050 -0.138 0.000 0.947 306 N CB 1.773 40.221 38.487 -0.064 0.000 1.111 306 N HN 0.575 nan 8.380 nan 0.000 0.497 307 V N 1.118 120.904 119.914 -0.212 0.000 3.573 307 V HA 0.114 4.234 4.120 -0.000 0.000 0.270 307 V C 1.312 177.379 176.094 -0.045 0.000 1.221 307 V CA 0.929 63.083 62.300 -0.243 0.000 1.163 307 V CB -0.449 31.162 31.823 -0.353 0.000 0.847 307 V HN 0.532 nan 8.190 nan 0.000 0.468 308 E N 1.770 121.953 120.200 -0.029 0.000 2.102 308 E HA -0.049 4.301 4.350 -0.000 0.000 0.190 308 E C 2.237 178.842 176.600 0.009 0.000 0.971 308 E CA 1.409 57.812 56.400 0.006 0.000 0.821 308 E CB -0.059 29.644 29.700 0.004 0.000 0.777 308 E HN 0.812 nan 8.360 nan 0.000 0.460 309 T N -1.744 112.807 114.554 -0.004 0.000 3.081 309 T HA 0.010 4.360 4.350 -0.000 0.000 0.250 309 T C 0.138 174.841 174.700 0.005 0.000 1.100 309 T CA 0.039 62.141 62.100 0.004 0.000 1.038 309 T CB 0.081 68.951 68.868 0.005 0.000 0.962 309 T HN -0.121 nan 8.240 nan 0.000 0.516 310 D N 2.444 122.840 120.400 -0.007 0.000 2.697 310 D HA -0.118 4.522 4.640 -0.000 0.000 0.238 310 D C -0.036 176.252 176.300 -0.020 0.000 1.152 310 D CA 1.482 55.481 54.000 -0.001 0.000 0.666 310 D CB -1.694 39.138 40.800 0.053 0.000 1.037 310 D HN 0.815 nan 8.370 nan 0.000 0.423 311 T N -3.004 111.526 114.554 -0.041 0.000 2.908 311 T HA 0.838 5.188 4.350 -0.000 0.000 0.290 311 T C -0.276 174.391 174.700 -0.055 0.000 1.034 311 T CA -0.438 61.651 62.100 -0.019 0.000 1.010 311 T CB 2.880 71.756 68.868 0.013 0.000 1.068 311 T HN 0.347 nan 8.240 nan 0.000 0.481 312 A N 1.389 124.196 122.820 -0.021 0.000 2.449 312 A HA 0.807 5.127 4.320 -0.000 0.000 0.302 312 A C -0.791 176.840 177.584 0.079 0.000 1.048 312 A CA -0.817 51.202 52.037 -0.030 0.000 0.708 312 A CB 1.724 20.640 19.000 -0.139 0.000 1.274 312 A HN 0.988 nan 8.150 nan 0.000 0.410 313 E N 1.323 121.617 120.200 0.157 0.000 2.317 313 E HA 0.741 5.091 4.350 -0.000 0.000 0.270 313 E C -1.656 175.118 176.600 0.290 0.000 0.885 313 E CA -0.574 55.951 56.400 0.208 0.000 0.760 313 E CB 1.658 31.542 29.700 0.306 0.000 1.227 313 E HN 0.600 nan 8.360 nan 0.000 0.434 314 I N 3.141 123.769 120.570 0.097 0.000 2.533 314 I HA 0.537 4.707 4.170 -0.000 0.000 0.290 314 I C -0.423 175.561 176.117 -0.221 0.000 1.056 314 I CA -0.731 60.630 61.300 0.102 0.000 1.057 314 I CB 1.932 40.009 38.000 0.129 0.000 1.240 314 I HN 0.382 nan 8.210 nan 0.000 0.423 315 R N 5.101 125.423 120.500 -0.297 0.000 2.707 315 R HA 0.592 4.932 4.340 -0.000 0.000 0.272 315 R C -1.241 174.995 176.300 -0.107 0.000 1.011 315 R CA -1.086 54.694 56.100 -0.533 0.000 0.893 315 R CB 2.694 32.166 30.300 -1.379 0.000 1.233 315 R HN 0.470 nan 8.270 nan 0.000 0.464 316 L N 2.663 123.847 121.223 -0.065 0.000 2.485 316 L HA 0.149 4.489 4.340 -0.000 0.000 0.275 316 L C 0.658 177.595 176.870 0.112 0.000 1.207 316 L CA 0.418 55.285 54.840 0.045 0.000 0.855 316 L CB 0.211 42.264 42.059 -0.008 0.000 1.114 316 L HN 0.452 nan 8.230 nan 0.000 0.485 317 M N 2.175 121.850 119.600 0.126 0.000 2.246 317 M HA -0.048 4.432 4.480 -0.000 0.000 0.350 317 M C 0.980 177.289 176.300 0.014 0.000 1.406 317 M CA 0.041 55.364 55.300 0.038 0.000 1.089 317 M CB 0.704 33.281 32.600 -0.037 0.000 1.782 317 M HN 0.767 nan 8.290 nan 0.000 0.457 318 c N 2.617 121.215 118.600 -0.004 0.000 2.481 318 c HA -0.014 4.556 4.570 -0.000 0.000 0.275 318 c C 1.677 175.767 174.090 -0.001 0.000 1.419 318 c CA 0.481 56.815 56.329 0.008 0.000 1.773 318 c CB -0.560 41.953 42.510 0.006 0.000 1.862 318 c HN 0.895 nan 8.230 nan 0.000 0.530 319 T N 0.959 115.472 114.554 -0.068 0.000 2.906 319 T HA -0.039 4.311 4.350 -0.000 0.000 0.320 319 T C 1.204 175.821 174.700 -0.137 0.000 1.088 319 T CA 0.696 62.719 62.100 -0.128 0.000 1.120 319 T CB 0.461 69.190 68.868 -0.232 0.000 1.000 319 T HN 0.765 nan 8.240 nan 0.000 0.550 320 E N 1.495 121.545 120.200 -0.251 0.000 2.481 320 E HA 0.016 4.365 4.350 -0.000 0.000 0.195 320 E C 0.340 176.374 176.600 -0.944 0.000 1.047 320 E CA 0.237 56.331 56.400 -0.509 0.000 0.867 320 E CB -0.057 29.465 29.700 -0.296 0.000 0.858 320 E HN 0.483 nan 8.360 nan 0.000 0.513 321 T N 2.469 116.666 114.554 -0.596 0.000 3.766 321 T HA 0.112 4.462 4.350 -0.000 0.000 0.327 321 T C -0.911 173.501 174.700 -0.480 0.000 1.595 321 T CA -0.504 61.268 62.100 -0.547 0.000 1.204 321 T CB -0.709 67.897 68.868 -0.437 0.000 1.245 321 T HN 0.085 nan 8.240 nan 0.000 0.875 322 Y N 1.415 121.594 120.300 -0.201 0.000 2.721 322 Y HA 0.082 4.632 4.550 -0.000 0.000 0.329 322 Y C 1.272 177.049 175.900 -0.204 0.000 1.211 322 Y CA -1.175 56.818 58.100 -0.179 0.000 1.512 322 Y CB -0.057 38.330 38.460 -0.121 0.000 1.249 322 Y HN 0.449 nan 8.280 nan 0.000 0.549 323 L N 1.424 122.616 121.223 -0.051 0.000 2.585 323 L HA 0.106 4.446 4.340 -0.000 0.000 0.226 323 L C 0.719 177.563 176.870 -0.044 0.000 1.113 323 L CA 0.157 54.931 54.840 -0.110 0.000 0.876 323 L CB 0.012 41.987 42.059 -0.140 0.000 1.072 323 L HN 0.596 nan 8.230 nan 0.000 0.468 324 D N -0.143 120.246 120.400 -0.020 0.000 2.451 324 D HA 0.320 4.960 4.640 -0.000 0.000 0.259 324 D C -0.396 175.888 176.300 -0.026 0.000 1.201 324 D CA 0.256 54.240 54.000 -0.026 0.000 1.028 324 D CB 1.523 42.299 40.800 -0.040 0.000 1.095 324 D HN -0.191 nan 8.370 nan 0.000 0.539 325 T N 1.515 116.046 114.554 -0.038 0.000 3.071 325 T HA 0.396 4.746 4.350 -0.000 0.000 0.311 325 T C -2.561 172.101 174.700 -0.063 0.000 1.042 325 T CA -0.985 61.087 62.100 -0.047 0.000 1.028 325 T CB 2.048 70.884 68.868 -0.053 0.000 1.068 325 T HN 0.137 nan 8.240 nan 0.000 0.451 326 P HA 0.346 nan 4.420 nan 0.000 0.270 326 P C -0.445 176.830 177.300 -0.041 0.000 1.227 326 P CA -0.398 62.671 63.100 -0.052 0.000 0.788 326 P CB 0.488 32.155 31.700 -0.055 0.000 0.926 327 R N -0.039 120.448 120.500 -0.022 0.000 2.692 327 R HA 0.630 4.970 4.340 -0.000 0.000 0.269 327 R C -3.104 173.209 176.300 0.021 0.000 1.030 327 R CA -1.899 54.201 56.100 -0.000 0.000 0.882 327 R CB 0.701 31.030 30.300 0.048 0.000 1.250 327 R HN 0.163 nan 8.270 nan 0.000 0.465 328 P HA 0.196 nan 4.420 nan 0.000 0.293 328 P C -0.887 176.485 177.300 0.120 0.000 1.304 328 P CA -0.367 62.767 63.100 0.056 0.000 0.767 328 P CB 0.366 32.083 31.700 0.029 0.000 1.247 329 D N -0.055 120.398 120.400 0.089 0.000 2.400 329 D HA 0.056 4.696 4.640 -0.000 0.000 0.238 329 D C -0.083 176.268 176.300 0.084 0.000 1.157 329 D CA 0.489 54.527 54.000 0.063 0.000 0.889 329 D CB -0.065 40.755 40.800 0.032 0.000 1.199 329 D HN 0.239 nan 8.370 nan 0.000 0.436 330 D N -0.263 120.103 120.400 -0.057 0.000 2.455 330 D HA 0.303 4.943 4.640 -0.000 0.000 0.241 330 D C 1.534 177.723 176.300 -0.185 0.000 1.138 330 D CA 0.713 54.540 54.000 -0.288 0.000 0.877 330 D CB 0.770 41.398 40.800 -0.287 0.000 1.187 330 D HN 0.583 nan 8.370 nan 0.000 0.451 331 G N 1.629 110.263 108.800 -0.278 0.000 2.179 331 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.260 331 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.260 331 G C 1.014 175.982 174.900 0.114 0.000 0.977 331 G CA 0.835 45.912 45.100 -0.038 0.000 0.641 331 G HN 0.630 nan 8.290 nan 0.000 0.533 332 S N -0.561 115.251 115.700 0.186 0.000 2.593 332 S HA 0.453 4.923 4.470 -0.000 0.000 0.217 332 S C 0.910 175.567 174.600 0.095 0.000 0.966 332 S CA 0.016 58.285 58.200 0.116 0.000 0.914 332 S CB -0.005 63.248 63.200 0.088 0.000 0.776 332 S HN 0.515 nan 8.310 nan 0.000 0.523 333 I N 3.990 124.639 120.570 0.131 0.000 2.322 333 I HA 0.177 4.347 4.170 -0.000 0.000 0.292 333 I C 0.872 177.006 176.117 0.027 0.000 1.060 333 I CA -0.421 60.880 61.300 0.001 0.000 1.309 333 I CB 0.848 38.743 38.000 -0.176 0.000 1.415 333 I HN 0.239 nan 8.210 nan 0.000 0.492 334 T N 2.692 117.248 114.554 0.004 0.000 2.816 334 T HA 0.729 5.079 4.350 -0.000 0.000 0.282 334 T C 0.512 175.207 174.700 -0.007 0.000 0.993 334 T CA 0.049 62.152 62.100 0.004 0.000 0.994 334 T CB 1.671 70.538 68.868 -0.001 0.000 1.025 334 T HN 1.051 nan 8.240 nan 0.000 0.529 335 G N 1.371 110.167 108.800 -0.006 0.000 2.685 335 G HA2 0.123 4.083 3.960 -0.000 0.000 0.387 335 G HA3 0.123 4.083 3.960 -0.000 0.000 0.387 335 G C -2.766 172.129 174.900 -0.010 0.000 1.324 335 G CA -0.488 44.605 45.100 -0.013 0.000 0.878 335 G HN 0.905 nan 8.290 nan 0.000 0.527 336 P HA 0.453 nan 4.420 nan 0.000 0.312 336 P C 1.415 178.707 177.300 -0.014 0.000 1.308 336 P CA 0.130 63.222 63.100 -0.012 0.000 0.743 336 P CB 0.146 31.836 31.700 -0.017 0.000 1.364 337 c N -0.231 118.362 118.600 -0.011 0.000 2.398 337 c HA -0.115 4.455 4.570 -0.000 0.000 0.279 337 c C 2.261 176.334 174.090 -0.029 0.000 1.250 337 c CA 1.342 57.665 56.329 -0.010 0.000 1.786 337 c CB -1.444 41.064 42.510 -0.002 0.000 2.018 337 c HN 0.629 nan 8.230 nan 0.000 0.494 338 E N 0.786 120.959 120.200 -0.045 0.000 2.435 338 E HA 0.032 4.382 4.350 -0.000 0.000 0.195 338 E C 0.642 177.204 176.600 -0.064 0.000 1.029 338 E CA 0.235 56.596 56.400 -0.064 0.000 0.865 338 E CB -0.377 29.276 29.700 -0.077 0.000 0.833 338 E HN 0.465 nan 8.360 nan 0.000 0.510 339 S N 2.433 118.099 115.700 -0.057 0.000 2.562 339 S HA 0.069 4.539 4.470 -0.000 0.000 0.281 339 S C 0.999 175.550 174.600 -0.082 0.000 1.333 339 S CA -0.503 57.659 58.200 -0.064 0.000 1.052 339 S CB 0.761 63.928 63.200 -0.055 0.000 0.884 339 S HN 0.178 nan 8.310 nan 0.000 0.506 340 N N 2.448 121.101 118.700 -0.078 0.000 2.039 340 N HA -0.063 4.677 4.740 -0.000 0.000 0.193 340 N C 1.805 177.237 175.510 -0.130 0.000 1.044 340 N CA 1.609 54.612 53.050 -0.079 0.000 0.847 340 N CB -0.580 37.885 38.487 -0.037 0.000 1.030 340 N HN 0.708 nan 8.380 nan 0.000 0.422 341 G N -0.165 108.553 108.800 -0.137 0.000 2.789 341 G HA2 0.043 4.003 3.960 -0.000 0.000 0.207 341 G HA3 0.043 4.003 3.960 -0.000 0.000 0.207 341 G C 0.154 175.012 174.900 -0.070 0.000 1.153 341 G CA 0.021 45.071 45.100 -0.084 0.000 0.847 341 G HN 0.131 nan 8.290 nan 0.000 0.615 342 D N -0.287 120.057 120.400 -0.093 0.000 2.326 342 D HA 0.405 5.045 4.640 -0.000 0.000 0.248 342 D C -0.010 176.241 176.300 -0.081 0.000 1.001 342 D CA -0.520 53.438 54.000 -0.069 0.000 0.961 342 D CB 1.480 42.249 40.800 -0.052 0.000 1.183 342 D HN 0.074 nan 8.370 nan 0.000 0.502 343 K N -0.180 120.185 120.400 -0.058 0.000 2.975 343 K HA -0.195 4.125 4.320 -0.000 0.000 0.257 343 K C 1.104 177.659 176.600 -0.074 0.000 1.005 343 K CA 0.563 56.815 56.287 -0.058 0.000 0.738 343 K CB -1.197 31.273 32.500 -0.050 0.000 1.236 343 K HN 0.609 nan 8.250 nan 0.000 0.483 344 G N 0.418 109.174 108.800 -0.074 0.000 2.572 344 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.216 344 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.216 344 G C 0.354 175.184 174.900 -0.116 0.000 1.133 344 G CA 0.488 45.536 45.100 -0.086 0.000 0.791 344 G HN 0.441 nan 8.290 nan 0.000 0.538 345 S N -0.179 115.455 115.700 -0.109 0.000 2.562 345 S HA 0.592 5.062 4.470 -0.000 0.000 0.275 345 S C 0.442 174.972 174.600 -0.116 0.000 1.281 345 S CA 0.441 58.558 58.200 -0.138 0.000 1.045 345 S CB 1.229 64.358 63.200 -0.118 0.000 0.962 345 S HN 1.719 nan 8.310 nan 0.000 0.503 346 G N 1.331 110.055 108.800 -0.126 0.000 2.756 346 G HA2 0.440 4.400 3.960 -0.000 0.000 0.678 346 G HA3 0.440 4.400 3.960 -0.000 0.000 0.678 346 G C -0.044 174.794 174.900 -0.102 0.000 1.349 346 G CA -0.360 44.682 45.100 -0.097 0.000 0.847 346 G HN 2.282 nan 8.290 nan 0.000 0.548 347 G N -1.416 107.340 108.800 -0.073 0.000 2.320 347 G HA2 0.674 4.634 3.960 -0.000 0.000 0.296 347 G HA3 0.674 4.634 3.960 -0.000 0.000 0.296 347 G C -1.498 173.388 174.900 -0.024 0.000 1.306 347 G CA 0.170 45.231 45.100 -0.064 0.000 0.836 347 G HN 1.857 nan 8.290 nan 0.000 0.517 348 I N -0.317 120.233 120.570 -0.034 0.000 2.841 348 I HA 0.493 4.663 4.170 -0.000 0.000 0.298 348 I C -0.335 175.685 176.117 -0.162 0.000 1.304 348 I CA -0.960 60.330 61.300 -0.017 0.000 1.019 348 I CB 2.211 40.230 38.000 0.031 0.000 1.282 348 I HN 0.655 nan 8.210 nan 0.000 0.432 349 K N 3.912 124.010 120.400 -0.504 0.000 2.382 349 K HA 0.498 4.817 4.320 -0.000 0.000 0.275 349 K C -0.372 176.155 176.600 -0.122 0.000 1.009 349 K CA 0.039 56.043 56.287 -0.471 0.000 0.970 349 K CB 0.893 32.816 32.500 -0.961 0.000 0.934 349 K HN 0.757 nan 8.250 nan 0.000 0.479 350 G N 1.652 110.453 108.800 0.001 0.000 2.566 350 G HA2 0.497 4.457 3.960 -0.000 0.000 0.311 350 G HA3 0.497 4.457 3.960 -0.000 0.000 0.311 350 G C -0.508 174.507 174.900 0.191 0.000 1.322 350 G CA -0.906 44.256 45.100 0.103 0.000 0.969 350 G HN 0.746 nan 8.290 nan 0.000 0.490 351 G N -0.536 108.390 108.800 0.209 0.000 2.491 351 G HA2 0.502 4.462 3.960 -0.000 0.000 0.242 351 G HA3 0.502 4.462 3.960 -0.000 0.000 0.242 351 G C -1.090 174.005 174.900 0.325 0.000 1.266 351 G CA -0.035 45.202 45.100 0.228 0.000 0.844 351 G HN 0.972 nan 8.290 nan 0.000 0.571 352 F N 1.996 121.983 119.950 0.062 0.000 2.651 352 F HA 0.509 5.036 4.527 -0.000 0.000 0.327 352 F C -1.495 174.250 175.800 -0.093 0.000 1.133 352 F CA -1.098 56.858 58.000 -0.072 0.000 1.076 352 F CB 1.079 40.053 39.000 -0.043 0.000 1.315 352 F HN 0.629 nan 8.300 nan 0.000 0.499 353 V N 5.510 125.035 119.914 -0.649 0.000 3.087 353 V HA 0.546 4.666 4.120 -0.000 0.000 0.306 353 V C -1.485 174.237 176.094 -0.621 0.000 1.187 353 V CA -0.548 61.391 62.300 -0.602 0.000 0.999 353 V CB 2.420 34.159 31.823 -0.141 0.000 1.049 353 V HN 0.862 nan 8.190 nan 0.000 0.431 354 H N 3.146 122.052 119.070 -0.273 0.000 2.467 354 H HA 0.536 5.092 4.556 -0.000 0.000 0.331 354 H C -0.263 175.128 175.328 0.105 0.000 1.120 354 H CA -0.124 55.886 56.048 -0.063 0.000 1.270 354 H CB 1.251 30.981 29.762 -0.054 0.000 1.466 354 H HN 0.612 nan 8.280 nan 0.000 0.504 355 Q N 3.121 123.125 119.800 0.341 0.000 2.425 355 Q HA 0.283 4.623 4.340 -0.000 0.000 0.254 355 Q C -0.824 175.333 176.000 0.262 0.000 1.032 355 Q CA -0.859 55.144 55.803 0.332 0.000 0.798 355 Q CB 0.456 29.525 28.738 0.553 0.000 1.210 355 Q HN 0.619 nan 8.270 nan 0.000 0.491 356 R N 3.770 124.382 120.500 0.186 0.000 2.198 356 R HA 0.401 4.741 4.340 -0.000 0.000 0.339 356 R C -0.371 175.999 176.300 0.117 0.000 1.020 356 R CA 0.093 56.275 56.100 0.136 0.000 0.864 356 R CB 0.971 31.323 30.300 0.086 0.000 1.105 356 R HN 0.487 nan 8.270 nan 0.000 0.463 357 M N 0.688 120.360 119.600 0.120 0.000 2.762 357 M HA 0.353 4.833 4.480 -0.000 0.000 0.306 357 M C 1.238 177.575 176.300 0.062 0.000 1.223 357 M CA -0.459 54.897 55.300 0.092 0.000 0.896 357 M CB 1.752 34.417 32.600 0.108 0.000 1.684 357 M HN 0.699 nan 8.290 nan 0.000 0.491 358 A N 0.065 122.911 122.820 0.043 0.000 1.884 358 A HA -0.120 4.200 4.320 -0.000 0.000 0.219 358 A C 1.583 179.183 177.584 0.027 0.000 1.197 358 A CA 2.232 54.285 52.037 0.027 0.000 0.637 358 A CB -0.475 18.536 19.000 0.018 0.000 0.827 358 A HN 0.683 nan 8.150 nan 0.000 0.450 359 S N -1.251 114.467 115.700 0.030 0.000 2.751 359 S HA 0.386 4.856 4.470 -0.000 0.000 0.247 359 S C -0.292 174.331 174.600 0.038 0.000 1.103 359 S CA -0.391 57.825 58.200 0.027 0.000 1.090 359 S CB -0.036 63.173 63.200 0.015 0.000 0.928 359 S HN 0.560 nan 8.310 nan 0.000 0.502 360 K N 1.116 121.552 120.400 0.061 0.000 2.610 360 K HA 0.506 4.826 4.320 -0.000 0.000 0.278 360 K C -2.221 174.461 176.600 0.136 0.000 0.964 360 K CA -0.597 55.745 56.287 0.092 0.000 0.859 360 K CB 1.686 34.233 32.500 0.078 0.000 1.434 360 K HN 0.246 nan 8.250 nan 0.000 0.410 361 I N 1.607 122.282 120.570 0.175 0.000 2.569 361 I HA 0.519 4.689 4.170 -0.000 0.000 0.290 361 I C -0.645 175.598 176.117 0.210 0.000 1.088 361 I CA -0.417 60.999 61.300 0.192 0.000 1.047 361 I CB 1.905 39.993 38.000 0.147 0.000 1.237 361 I HN 0.688 nan 8.210 nan 0.000 0.421 362 G N 6.483 115.393 108.800 0.183 0.000 2.367 362 G HA2 0.598 4.558 3.960 -0.000 0.000 0.314 362 G HA3 0.598 4.558 3.960 -0.000 0.000 0.314 362 G C -0.959 173.841 174.900 -0.166 0.000 1.130 362 G CA -0.663 44.299 45.100 -0.230 0.000 0.864 362 G HN 0.626 nan 8.290 nan 0.000 0.486 363 R N 0.916 121.204 120.500 -0.352 0.000 2.393 363 R HA 0.311 4.650 4.340 -0.000 0.000 0.315 363 R C -1.414 174.580 176.300 -0.510 0.000 0.952 363 R CA -0.523 55.433 56.100 -0.240 0.000 0.842 363 R CB 1.934 32.245 30.300 0.018 0.000 1.163 363 R HN 0.556 nan 8.270 nan 0.000 0.450 364 W N 2.973 123.996 121.300 -0.462 0.000 2.520 364 W HA 0.425 5.085 4.660 -0.000 0.000 0.323 364 W C -0.486 175.807 176.519 -0.377 0.000 1.062 364 W CA -0.220 56.886 57.345 -0.399 0.000 1.215 364 W CB 0.961 30.136 29.460 -0.476 0.000 1.340 364 W HN 0.442 nan 8.180 nan 0.000 0.516 365 Y N 0.949 121.386 120.300 0.229 0.000 2.581 365 Y HA 0.596 5.146 4.550 -0.000 0.000 0.345 365 Y C 0.181 176.194 175.900 0.189 0.000 1.036 365 Y CA -1.328 56.899 58.100 0.211 0.000 1.042 365 Y CB 2.230 40.753 38.460 0.104 0.000 1.289 365 Y HN 0.304 nan 8.280 nan 0.000 0.471 366 S N 1.565 117.461 115.700 0.325 0.000 2.570 366 S HA 0.951 5.420 4.470 -0.000 0.000 0.286 366 S C -1.077 173.635 174.600 0.187 0.000 1.099 366 S CA -1.015 57.336 58.200 0.252 0.000 0.913 366 S CB 2.630 65.921 63.200 0.151 0.000 1.085 366 S HN 0.865 nan 8.310 nan 0.000 0.480 367 R N -0.457 120.155 120.500 0.188 0.000 2.707 367 R HA 0.637 4.977 4.340 -0.000 0.000 0.272 367 R C -0.516 175.850 176.300 0.109 0.000 1.011 367 R CA -0.704 55.451 56.100 0.092 0.000 0.893 367 R CB 0.548 30.823 30.300 -0.040 0.000 1.233 367 R HN 0.760 nan 8.270 nan 0.000 0.464 368 T N -0.190 114.403 114.554 0.065 0.000 2.856 368 T HA -0.011 4.339 4.350 -0.000 0.000 0.329 368 T C 1.008 175.749 174.700 0.067 0.000 1.094 368 T CA -0.234 61.900 62.100 0.056 0.000 1.112 368 T CB 0.399 69.276 68.868 0.015 0.000 1.009 368 T HN 0.619 nan 8.240 nan 0.000 0.550 369 M N 1.458 121.094 119.600 0.060 0.000 2.236 369 M HA 0.174 4.654 4.480 -0.000 0.000 0.266 369 M C 1.462 177.785 176.300 0.039 0.000 1.070 369 M CA 0.925 56.260 55.300 0.059 0.000 1.137 369 M CB -0.497 32.129 32.600 0.044 0.000 1.378 369 M HN 0.812 nan 8.290 nan 0.000 0.426 370 S N -0.097 115.616 115.700 0.022 0.000 2.565 370 S HA 0.146 4.616 4.470 -0.000 0.000 0.274 370 S C 0.992 175.592 174.600 -0.001 0.000 1.309 370 S CA -0.372 57.833 58.200 0.007 0.000 1.043 370 S CB 0.697 63.896 63.200 -0.003 0.000 0.939 370 S HN 0.335 nan 8.310 nan 0.000 0.504 371 K N 2.361 122.760 120.400 -0.002 0.000 2.296 371 K HA 0.009 4.328 4.320 -0.000 0.000 0.200 371 K C 1.145 177.733 176.600 -0.020 0.000 1.048 371 K CA 1.061 57.345 56.287 -0.005 0.000 0.966 371 K CB 0.028 32.530 32.500 0.003 0.000 0.754 371 K HN 0.564 nan 8.250 nan 0.000 0.466 372 T N -0.106 114.432 114.554 -0.027 0.000 2.964 372 T HA 0.131 4.481 4.350 -0.000 0.000 0.249 372 T C 0.238 174.900 174.700 -0.063 0.000 1.000 372 T CA 0.220 62.296 62.100 -0.040 0.000 0.992 372 T CB 0.622 69.472 68.868 -0.030 0.000 1.087 372 T HN -0.018 nan 8.240 nan 0.000 0.489 373 K N 1.173 121.535 120.400 -0.064 0.000 2.350 373 K HA 0.509 4.829 4.320 -0.000 0.000 0.241 373 K C -0.498 176.024 176.600 -0.130 0.000 0.994 373 K CA -0.842 55.389 56.287 -0.094 0.000 0.839 373 K CB 1.861 34.329 32.500 -0.053 0.000 1.244 373 K HN -0.121 nan 8.250 nan 0.000 0.443 374 R N 1.667 122.027 120.500 -0.234 0.000 4.496 374 R HA 0.222 4.562 4.340 -0.000 0.000 0.211 374 R C -0.451 175.793 176.300 -0.094 0.000 1.738 374 R CA 0.019 55.916 56.100 -0.339 0.000 1.528 374 R CB -0.025 29.671 30.300 -1.008 0.000 1.414 374 R HN 0.208 nan 8.270 nan 0.000 0.812 375 M N 0.533 120.125 119.600 -0.012 0.000 2.327 375 M HA 0.387 4.867 4.480 -0.000 0.000 0.298 375 M C 0.421 176.753 176.300 0.052 0.000 1.065 375 M CA -0.556 54.775 55.300 0.051 0.000 0.916 375 M CB 1.647 34.269 32.600 0.037 0.000 1.630 375 M HN 0.535 nan 8.290 nan 0.000 0.442 376 G N 2.833 111.676 108.800 0.071 0.000 2.829 376 G HA2 0.004 3.964 3.960 -0.000 0.000 0.628 376 G HA3 0.004 3.964 3.960 -0.000 0.000 0.628 376 G C -1.204 173.736 174.900 0.065 0.000 1.412 376 G CA -0.608 44.527 45.100 0.057 0.000 0.864 376 G HN 0.752 nan 8.290 nan 0.000 0.544 377 M N 0.537 120.164 119.600 0.046 0.000 2.298 377 M HA 0.608 5.087 4.480 -0.000 0.000 0.255 377 M C -0.004 176.301 176.300 0.008 0.000 1.021 377 M CA 0.533 55.861 55.300 0.047 0.000 0.968 377 M CB 1.451 34.076 32.600 0.043 0.000 2.037 377 M HN 1.829 nan 8.290 nan 0.000 0.478 378 G N 3.117 111.962 108.800 0.075 0.000 2.389 378 G HA2 0.651 4.611 3.960 -0.000 0.000 0.328 378 G HA3 0.651 4.611 3.960 -0.000 0.000 0.328 378 G C -1.909 173.008 174.900 0.029 0.000 1.133 378 G CA -0.606 44.496 45.100 0.005 0.000 0.891 378 G HN 0.739 nan 8.290 nan 0.000 0.485 379 L N 1.176 122.300 121.223 -0.165 0.000 2.317 379 L HA 0.732 5.072 4.340 -0.000 0.000 0.281 379 L C -1.264 175.499 176.870 -0.179 0.000 1.024 379 L CA -0.862 53.948 54.840 -0.050 0.000 0.810 379 L CB 0.941 42.949 42.059 -0.086 0.000 1.240 379 L HN 0.541 nan 8.230 nan 0.000 0.427 380 Y N 3.302 123.637 120.300 0.058 0.000 2.570 380 Y HA 0.772 5.322 4.550 -0.000 0.000 0.345 380 Y C -0.627 175.225 175.900 -0.079 0.000 1.014 380 Y CA -0.937 57.166 58.100 0.005 0.000 1.063 380 Y CB 2.309 40.773 38.460 0.006 0.000 1.272 380 Y HN 0.412 nan 8.280 nan 0.000 0.477 381 V N 2.005 121.844 119.914 -0.126 0.000 3.012 381 V HA 0.690 4.810 4.120 -0.000 0.000 0.307 381 V C -1.790 174.073 176.094 -0.385 0.000 1.166 381 V CA -0.745 61.208 62.300 -0.578 0.000 0.974 381 V CB 2.215 33.179 31.823 -1.431 0.000 1.040 381 V HN 0.799 nan 8.190 nan 0.000 0.428 382 K N 4.115 124.245 120.400 -0.450 0.000 2.501 382 K HA 0.608 4.927 4.320 -0.000 0.000 0.252 382 K C -2.240 174.118 176.600 -0.404 0.000 0.934 382 K CA -0.508 55.606 56.287 -0.289 0.000 0.797 382 K CB 1.869 34.316 32.500 -0.088 0.000 1.270 382 K HN 0.649 nan 8.250 nan 0.000 0.431 383 Y N 3.305 123.546 120.300 -0.097 0.000 2.328 383 Y HA 0.272 4.822 4.550 -0.000 0.000 0.337 383 Y C 0.329 176.213 175.900 -0.027 0.000 1.008 383 Y CA 0.091 58.155 58.100 -0.061 0.000 1.129 383 Y CB 1.123 39.549 38.460 -0.057 0.000 1.185 383 Y HN 0.808 nan 8.280 nan 0.000 0.476 384 D N 0.697 121.170 120.400 0.122 0.000 3.582 384 D HA -0.150 4.490 4.640 -0.000 0.000 0.258 384 D C 0.597 176.910 176.300 0.021 0.000 1.930 384 D CA 1.712 55.754 54.000 0.071 0.000 1.144 384 D CB -0.754 40.089 40.800 0.071 0.000 0.858 384 D HN 1.082 nan 8.370 nan 0.000 1.045 385 G N 0.021 108.824 108.800 0.004 0.000 2.741 385 G HA2 0.064 4.024 3.960 -0.000 0.000 0.222 385 G HA3 0.064 4.024 3.960 -0.000 0.000 0.222 385 G C -1.027 173.837 174.900 -0.060 0.000 1.364 385 G CA 0.570 45.656 45.100 -0.024 0.000 0.866 385 G HN 0.861 nan 8.290 nan 0.000 0.555 386 D N 0.035 120.385 120.400 -0.085 0.000 2.505 386 D HA 0.603 5.243 4.640 -0.000 0.000 0.250 386 D C -1.274 174.912 176.300 -0.189 0.000 1.164 386 D CA -2.097 51.815 54.000 -0.147 0.000 0.870 386 D CB 1.740 42.497 40.800 -0.073 0.000 1.160 386 D HN 0.015 nan 8.370 nan 0.000 0.549 387 P HA -0.034 nan 4.420 nan 0.000 0.225 387 P C 1.019 178.175 177.300 -0.239 0.000 1.148 387 P CA 0.544 63.367 63.100 -0.462 0.000 0.779 387 P CB 0.157 31.209 31.700 -1.079 0.000 0.780 388 W N 0.061 121.199 121.300 -0.271 0.000 2.436 388 W HA 0.032 4.692 4.660 -0.000 0.000 0.284 388 W C 1.994 178.454 176.519 -0.098 0.000 1.225 388 W CA 1.946 59.204 57.345 -0.145 0.000 1.271 388 W CB -1.691 27.728 29.460 -0.068 0.000 1.114 388 W HN 0.133 nan 8.180 nan 0.000 0.559 389 T N -4.199 110.434 114.554 0.131 0.000 2.975 389 T HA 0.109 4.459 4.350 -0.000 0.000 0.257 389 T C -0.206 174.501 174.700 0.012 0.000 1.003 389 T CA -0.162 61.976 62.100 0.064 0.000 0.932 389 T CB 0.036 68.946 68.868 0.069 0.000 1.087 389 T HN -0.333 nan 8.240 nan 0.000 0.512 390 D N 2.645 123.032 120.400 -0.021 0.000 2.325 390 D HA 0.340 4.980 4.640 -0.000 0.000 0.251 390 D C 1.125 177.395 176.300 -0.050 0.000 1.196 390 D CA 0.073 54.048 54.000 -0.041 0.000 0.866 390 D CB 1.475 42.236 40.800 -0.064 0.000 1.101 390 D HN 0.376 nan 8.370 nan 0.000 0.476 391 S N 1.358 117.036 115.700 -0.037 0.000 2.548 391 S HA 0.004 4.474 4.470 -0.000 0.000 0.215 391 S C 0.552 175.115 174.600 -0.062 0.000 0.976 391 S CA -0.473 57.703 58.200 -0.041 0.000 0.908 391 S CB 0.163 63.351 63.200 -0.020 0.000 0.781 391 S HN 0.282 nan 8.310 nan 0.000 0.519 392 D N 3.000 123.364 120.400 -0.060 0.000 2.478 392 D HA 0.358 4.998 4.640 -0.000 0.000 0.234 392 D C 0.420 176.664 176.300 -0.093 0.000 1.154 392 D CA 0.587 54.549 54.000 -0.063 0.000 0.874 392 D CB 0.758 41.530 40.800 -0.048 0.000 1.198 392 D HN 0.482 nan 8.370 nan 0.000 0.455 393 A N 2.154 124.921 122.820 -0.089 0.000 2.462 393 A HA 0.203 4.523 4.320 -0.000 0.000 0.243 393 A C -0.079 177.456 177.584 -0.082 0.000 1.076 393 A CA -0.452 51.520 52.037 -0.108 0.000 0.773 393 A CB 0.223 19.172 19.000 -0.086 0.000 1.010 393 A HN 0.396 nan 8.150 nan 0.000 0.493 394 L N 1.670 122.834 121.223 -0.098 0.000 2.416 394 L HA 0.361 4.701 4.340 -0.000 0.000 0.272 394 L C 1.039 177.956 176.870 0.079 0.000 1.161 394 L CA 0.452 55.270 54.840 -0.036 0.000 0.845 394 L CB 0.484 42.491 42.059 -0.088 0.000 1.119 394 L HN 0.766 nan 8.230 nan 0.000 0.464 395 A N 4.320 127.163 122.820 0.039 0.000 2.451 395 A HA 0.300 4.620 4.320 -0.000 0.000 0.266 395 A C -0.183 177.410 177.584 0.015 0.000 1.119 395 A CA -0.465 51.584 52.037 0.022 0.000 0.786 395 A CB -0.236 18.752 19.000 -0.021 0.000 1.061 395 A HN 0.619 nan 8.150 nan 0.000 0.503 396 L N 3.987 125.182 121.223 -0.046 0.000 2.530 396 L HA 0.179 4.519 4.340 -0.000 0.000 0.273 396 L C 1.336 178.066 176.870 -0.233 0.000 1.141 396 L CA 1.188 55.818 54.840 -0.349 0.000 0.905 396 L CB 0.401 42.284 42.059 -0.293 0.000 1.202 396 L HN 0.761 nan 8.230 nan 0.000 0.473 397 S N 3.265 118.817 115.700 -0.248 0.000 2.412 397 S HA 0.481 4.951 4.470 -0.000 0.000 0.223 397 S C 0.638 175.212 174.600 -0.042 0.000 1.048 397 S CA 0.448 58.616 58.200 -0.054 0.000 0.954 397 S CB -0.078 63.187 63.200 0.109 0.000 0.840 397 S HN 0.972 nan 8.310 nan 0.000 0.503 398 G N -0.182 108.548 108.800 -0.118 0.000 2.523 398 G HA2 0.477 4.437 3.960 -0.000 0.000 0.291 398 G HA3 0.477 4.437 3.960 -0.000 0.000 0.291 398 G C -1.885 172.942 174.900 -0.121 0.000 1.450 398 G CA -0.508 44.547 45.100 -0.074 0.000 0.790 398 G HN 0.220 nan 8.290 nan 0.000 0.496 399 V N 2.023 121.898 119.914 -0.065 0.000 2.353 399 V HA 0.224 4.344 4.120 -0.000 0.000 0.264 399 V C 1.169 177.215 176.094 -0.080 0.000 1.049 399 V CA -0.048 62.213 62.300 -0.065 0.000 0.896 399 V CB 0.881 32.692 31.823 -0.019 0.000 1.025 399 V HN 0.787 nan 8.190 nan 0.000 0.475 400 M N 3.913 123.394 119.600 -0.199 0.000 2.388 400 M HA 0.138 4.618 4.480 -0.000 0.000 0.265 400 M C -0.045 176.200 176.300 -0.091 0.000 1.088 400 M CA 1.097 56.170 55.300 -0.378 0.000 1.134 400 M CB 0.462 32.568 32.600 -0.823 0.000 1.384 400 M HN 0.440 nan 8.290 nan 0.000 0.447 401 V N 0.618 120.506 119.914 -0.043 0.000 2.612 401 V HA 0.207 4.327 4.120 -0.000 0.000 0.301 401 V C -0.146 175.957 176.094 0.015 0.000 1.059 401 V CA -1.146 61.163 62.300 0.016 0.000 0.886 401 V CB 1.743 33.593 31.823 0.045 0.000 1.007 401 V HN 0.342 nan 8.190 nan 0.000 0.426 402 S N 4.467 120.174 115.700 0.011 0.000 2.593 402 S HA 0.259 4.729 4.470 -0.000 0.000 0.269 402 S C 1.167 175.780 174.600 0.022 0.000 1.334 402 S CA -0.091 58.116 58.200 0.011 0.000 1.015 402 S CB 0.873 64.073 63.200 0.000 0.000 0.912 402 S HN 0.822 nan 8.310 nan 0.000 0.541 403 M N 0.874 120.487 119.600 0.022 0.000 2.426 403 M HA -0.086 4.394 4.480 -0.000 0.000 0.261 403 M C 1.174 177.491 176.300 0.028 0.000 1.068 403 M CA 1.697 57.012 55.300 0.026 0.000 1.066 403 M CB -0.691 31.922 32.600 0.022 0.000 1.399 403 M HN 0.825 nan 8.290 nan 0.000 0.449 404 E N 0.337 120.551 120.200 0.023 0.000 2.502 404 E HA 0.064 4.414 4.350 -0.000 0.000 0.194 404 E C -0.108 176.509 176.600 0.030 0.000 1.062 404 E CA 0.337 56.751 56.400 0.022 0.000 0.867 404 E CB 0.104 29.812 29.700 0.013 0.000 0.888 404 E HN 0.471 nan 8.360 nan 0.000 0.510 405 E N 0.684 120.906 120.200 0.037 0.000 2.244 405 E HA 0.295 4.645 4.350 -0.000 0.000 0.266 405 E C -2.491 174.159 176.600 0.085 0.000 0.914 405 E CA -2.515 53.913 56.400 0.048 0.000 0.794 405 E CB 1.451 31.173 29.700 0.036 0.000 1.210 405 E HN -0.092 nan 8.360 nan 0.000 0.414 406 P HA 0.222 nan 4.420 nan 0.000 0.280 406 P C -0.462 176.998 177.300 0.266 0.000 1.244 406 P CA -0.394 62.838 63.100 0.220 0.000 0.784 406 P CB 0.792 32.592 31.700 0.168 0.000 0.913 407 G N 2.369 111.389 108.800 0.367 0.000 2.866 407 G HA2 0.423 4.383 3.960 -0.000 0.000 0.291 407 G HA3 0.423 4.383 3.960 -0.000 0.000 0.291 407 G C -1.073 174.049 174.900 0.370 0.000 1.476 407 G CA -0.390 44.894 45.100 0.306 0.000 1.048 407 G HN 0.337 nan 8.290 nan 0.000 0.542 408 W N 0.827 122.192 121.300 0.108 0.000 2.127 408 W HA 0.539 5.198 4.660 -0.000 0.000 0.639 408 W C 0.295 177.007 176.519 0.323 0.000 1.437 408 W CA -0.886 56.560 57.345 0.168 0.000 0.964 408 W CB -0.519 28.984 29.460 0.071 0.000 3.456 408 W HN 0.324 nan 8.180 nan 0.000 0.747 409 Y N 1.703 122.254 120.300 0.418 0.000 2.861 409 Y HA 0.189 4.738 4.550 -0.000 0.000 0.344 409 Y C 0.816 176.913 175.900 0.328 0.000 1.272 409 Y CA -0.426 57.873 58.100 0.332 0.000 1.502 409 Y CB -0.534 38.139 38.460 0.355 0.000 1.333 409 Y HN 0.046 nan 8.280 nan 0.000 0.634 410 S N 2.805 118.748 115.700 0.405 0.000 2.569 410 S HA 0.906 5.376 4.470 -0.000 0.000 0.280 410 S C -1.173 173.635 174.600 0.347 0.000 1.111 410 S CA -0.905 57.472 58.200 0.295 0.000 0.887 410 S CB 2.266 65.568 63.200 0.169 0.000 1.095 410 S HN 0.498 nan 8.310 nan 0.000 0.476 411 F N -1.545 118.576 119.950 0.284 0.000 2.685 411 F HA 0.964 5.491 4.527 -0.000 0.000 0.315 411 F C -0.169 175.825 175.800 0.323 0.000 1.126 411 F CA -0.941 57.226 58.000 0.279 0.000 0.950 411 F CB 0.935 40.116 39.000 0.302 0.000 1.360 411 F HN 0.901 nan 8.300 nan 0.000 0.469 412 G N 0.199 109.286 108.800 0.479 0.000 2.473 412 G HA2 0.778 4.738 3.960 -0.000 0.000 0.321 412 G HA3 0.778 4.738 3.960 -0.000 0.000 0.321 412 G C -1.883 173.376 174.900 0.597 0.000 1.200 412 G CA -0.935 44.379 45.100 0.357 0.000 0.963 412 G HN 1.226 nan 8.290 nan 0.000 0.483 413 F N -1.676 118.417 119.950 0.239 0.000 2.817 413 F HA 0.769 5.296 4.527 -0.000 0.000 0.317 413 F C -1.242 174.651 175.800 0.155 0.000 1.168 413 F CA -1.317 56.828 58.000 0.242 0.000 0.911 413 F CB 1.395 40.605 39.000 0.350 0.000 1.337 413 F HN 0.450 nan 8.300 nan 0.000 0.464 414 E N 1.908 122.259 120.200 0.251 0.000 2.275 414 E HA 0.553 4.903 4.350 -0.000 0.000 0.270 414 E C -1.291 175.418 176.600 0.181 0.000 0.882 414 E CA -0.816 55.618 56.400 0.057 0.000 0.758 414 E CB 3.194 32.950 29.700 0.094 0.000 1.195 414 E HN 0.544 nan 8.360 nan 0.000 0.419 415 I N 1.862 122.475 120.570 0.071 0.000 2.428 415 I HA 0.277 4.447 4.170 -0.000 0.000 0.296 415 I C -0.039 176.111 176.117 0.055 0.000 0.985 415 I CA -0.959 60.410 61.300 0.116 0.000 1.260 415 I CB 0.802 38.851 38.000 0.082 0.000 1.389 415 I HN 0.119 nan 8.210 nan 0.000 0.484 416 K N 3.956 124.392 120.400 0.060 0.000 2.300 416 K HA 0.227 4.547 4.320 -0.000 0.000 0.264 416 K C -0.458 176.153 176.600 0.017 0.000 1.083 416 K CA -0.378 55.928 56.287 0.033 0.000 0.958 416 K CB -0.013 32.504 32.500 0.028 0.000 1.318 416 K HN 0.378 nan 8.250 nan 0.000 0.448 417 D N 1.272 121.676 120.400 0.006 0.000 2.393 417 D HA 0.060 4.700 4.640 -0.000 0.000 0.246 417 D C 0.940 177.241 176.300 0.002 0.000 1.275 417 D CA 0.070 54.069 54.000 -0.001 0.000 0.979 417 D CB 0.936 41.730 40.800 -0.011 0.000 1.101 417 D HN 0.232 nan 8.370 nan 0.000 0.505 418 K N -0.395 120.004 120.400 -0.001 0.000 2.063 418 K HA -0.117 4.203 4.320 -0.000 0.000 0.208 418 K C 0.992 177.593 176.600 0.002 0.000 1.048 418 K CA 1.392 57.679 56.287 0.000 0.000 0.928 418 K CB 0.111 32.610 32.500 -0.002 0.000 0.713 418 K HN 0.299 nan 8.250 nan 0.000 0.442 419 K N -1.126 119.274 120.400 0.001 0.000 2.520 419 K HA 0.122 4.442 4.320 -0.000 0.000 0.206 419 K C -0.351 176.251 176.600 0.003 0.000 1.122 419 K CA -0.130 56.158 56.287 0.002 0.000 1.045 419 K CB 1.124 33.623 32.500 -0.001 0.000 0.932 419 K HN 0.226 nan 8.250 nan 0.000 0.571 420 c N -1.306 117.297 118.600 0.004 0.000 3.318 420 c HA 0.568 5.137 4.570 -0.000 0.000 0.322 420 c C -1.695 172.398 174.090 0.005 0.000 1.398 420 c CA -1.262 55.070 56.329 0.006 0.000 1.339 420 c CB 1.432 43.944 42.510 0.004 0.000 1.668 420 c HN 0.016 nan 8.230 nan 0.000 0.462 421 D N 0.660 121.065 120.400 0.008 0.000 2.185 421 D HA 0.597 5.237 4.640 -0.000 0.000 0.247 421 D C -0.698 175.589 176.300 -0.022 0.000 1.027 421 D CA -0.188 53.816 54.000 0.007 0.000 0.861 421 D CB 2.029 42.847 40.800 0.029 0.000 1.202 421 D HN 0.532 nan 8.370 nan 0.000 0.453 422 V N 4.153 124.033 119.914 -0.056 0.000 2.313 422 V HA 0.296 4.416 4.120 -0.000 0.000 0.278 422 V C -2.164 173.797 176.094 -0.222 0.000 1.017 422 V CA -1.586 60.632 62.300 -0.137 0.000 0.823 422 V CB 1.379 33.109 31.823 -0.156 0.000 1.010 422 V HN 0.388 nan 8.190 nan 0.000 0.443 423 P HA 0.300 nan 4.420 nan 0.000 0.276 423 P C -0.704 176.273 177.300 -0.538 0.000 1.230 423 P CA -0.052 62.890 63.100 -0.264 0.000 0.776 423 P CB 1.019 32.666 31.700 -0.089 0.000 0.888 424 c N 3.732 121.994 118.600 -0.563 0.000 3.090 424 c HA 0.614 5.183 4.570 -0.000 0.000 0.305 424 c C -0.307 173.604 174.090 -0.299 0.000 1.292 424 c CA -0.549 55.392 56.329 -0.647 0.000 1.482 424 c CB 1.845 43.650 42.510 -1.175 0.000 1.897 424 c HN 0.450 nan 8.230 nan 0.000 0.469 425 I N 2.012 122.590 120.570 0.014 0.000 2.466 425 I HA 0.524 4.694 4.170 -0.000 0.000 0.289 425 I C 0.445 176.584 176.117 0.036 0.000 1.026 425 I CA 0.316 61.655 61.300 0.065 0.000 1.078 425 I CB 1.310 39.386 38.000 0.128 0.000 1.249 425 I HN 0.906 nan 8.210 nan 0.000 0.429 426 G N 6.425 115.018 108.800 -0.345 0.000 2.410 426 G HA2 0.796 4.756 3.960 -0.000 0.000 0.330 426 G HA3 0.796 4.756 3.960 -0.000 0.000 0.330 426 G C -0.874 173.738 174.900 -0.480 0.000 1.142 426 G CA -0.427 44.350 45.100 -0.539 0.000 0.902 426 G HN 0.471 nan 8.290 nan 0.000 0.491 427 I N 0.541 121.098 120.570 -0.023 0.000 2.478 427 I HA 0.229 4.399 4.170 -0.000 0.000 0.287 427 I C -0.005 176.266 176.117 0.257 0.000 1.042 427 I CA -0.622 60.761 61.300 0.139 0.000 1.067 427 I CB 2.424 40.511 38.000 0.144 0.000 1.233 427 I HN 0.539 nan 8.210 nan 0.000 0.431 428 E N 7.597 128.008 120.200 0.352 0.000 2.324 428 E HA 0.279 4.629 4.350 -0.000 0.000 0.271 428 E C -1.010 175.690 176.600 0.166 0.000 1.028 428 E CA -0.198 56.376 56.400 0.289 0.000 0.890 428 E CB 0.713 30.617 29.700 0.341 0.000 1.004 428 E HN 0.524 nan 8.360 nan 0.000 0.431 429 M N 5.202 124.809 119.600 0.012 0.000 2.016 429 M HA 0.226 4.706 4.480 -0.000 0.000 0.315 429 M C -0.998 175.031 176.300 -0.452 0.000 0.930 429 M CA -0.788 54.448 55.300 -0.107 0.000 0.899 429 M CB 1.593 34.163 32.600 -0.050 0.000 1.401 429 M HN 0.215 nan 8.290 nan 0.000 0.386 430 V N 3.239 122.731 119.914 -0.704 0.000 2.555 430 V HA 0.072 4.192 4.120 -0.000 0.000 0.286 430 V C 0.490 176.027 176.094 -0.929 0.000 1.044 430 V CA -0.320 61.332 62.300 -1.080 0.000 1.026 430 V CB 0.370 31.007 31.823 -1.978 0.000 0.981 430 V HN 0.600 nan 8.190 nan 0.000 0.480 431 H N 3.161 121.891 119.070 -0.566 0.000 3.008 431 H HA 0.246 4.802 4.556 -0.000 0.000 0.268 431 H C -0.540 174.367 175.328 -0.702 0.000 1.323 431 H CA -0.507 55.223 56.048 -0.530 0.000 1.401 431 H CB 0.416 29.871 29.762 -0.512 0.000 1.556 431 H HN 0.580 nan 8.280 nan 0.000 0.502 432 D N 1.976 122.129 120.400 -0.411 0.000 2.329 432 D HA 0.244 4.884 4.640 -0.000 0.000 0.232 432 D C 0.892 177.109 176.300 -0.138 0.000 1.088 432 D CA -0.547 53.328 54.000 -0.209 0.000 0.835 432 D CB 1.017 41.847 40.800 0.052 0.000 1.078 432 D HN 0.706 nan 8.370 nan 0.000 0.495 433 G N 2.028 110.724 108.800 -0.174 0.000 3.969 433 G HA2 0.538 4.498 3.960 -0.000 0.000 0.291 433 G HA3 0.538 4.498 3.960 -0.000 0.000 0.291 433 G C 0.621 175.459 174.900 -0.103 0.000 1.016 433 G CA 0.122 45.122 45.100 -0.167 0.000 0.819 433 G HN 0.889 nan 8.290 nan 0.000 0.493 434 G N 1.039 109.811 108.800 -0.046 0.000 2.685 434 G HA2 -0.151 3.808 3.960 -0.000 0.000 0.387 434 G HA3 -0.151 3.808 3.960 -0.000 0.000 0.387 434 G C 0.690 175.546 174.900 -0.073 0.000 1.324 434 G CA 0.022 45.096 45.100 -0.044 0.000 0.878 434 G HN 0.825 nan 8.290 nan 0.000 0.527 435 K N -0.531 119.831 120.400 -0.062 0.000 2.525 435 K HA 0.207 4.526 4.320 -0.000 0.000 0.192 435 K C 1.083 177.670 176.600 -0.022 0.000 1.029 435 K CA 1.483 57.734 56.287 -0.061 0.000 1.029 435 K CB 0.298 32.767 32.500 -0.052 0.000 0.814 435 K HN 0.329 nan 8.250 nan 0.000 0.503 436 E N 0.985 121.174 120.200 -0.017 0.000 2.479 436 E HA 0.046 4.396 4.350 -0.000 0.000 0.193 436 E C 0.136 176.761 176.600 0.041 0.000 1.049 436 E CA 0.316 56.725 56.400 0.015 0.000 0.870 436 E CB 0.830 30.535 29.700 0.008 0.000 0.944 436 E HN 0.308 nan 8.360 nan 0.000 0.492 437 T N -0.675 113.872 114.554 -0.011 0.000 2.696 437 T HA 0.343 4.693 4.350 -0.000 0.000 0.291 437 T C -1.125 173.482 174.700 -0.155 0.000 1.095 437 T CA -0.980 61.095 62.100 -0.042 0.000 1.026 437 T CB 0.639 69.400 68.868 -0.177 0.000 1.390 437 T HN 0.167 nan 8.240 nan 0.000 0.513 438 W N 1.746 122.751 121.300 -0.492 0.000 2.112 438 W HA 0.412 5.072 4.660 -0.000 0.000 0.349 438 W C -0.513 175.874 176.519 -0.221 0.000 1.289 438 W CA -0.355 56.665 57.345 -0.541 0.000 1.256 438 W CB -0.354 28.493 29.460 -1.022 0.000 1.148 438 W HN 0.628 nan 8.180 nan 0.000 0.590 439 H N 1.457 120.497 119.070 -0.051 0.000 3.013 439 H HA 0.336 4.892 4.556 -0.000 0.000 0.326 439 H C -1.173 174.176 175.328 0.035 0.000 0.973 439 H CA 0.005 55.965 56.048 -0.147 0.000 1.369 439 H CB 2.056 31.724 29.762 -0.157 0.000 1.598 439 H HN 0.534 nan 8.280 nan 0.000 0.518 440 S N 2.721 118.346 115.700 -0.124 0.000 2.973 440 S HA 0.887 5.357 4.470 -0.000 0.000 0.317 440 S C -1.655 172.881 174.600 -0.105 0.000 1.196 440 S CA 0.082 58.298 58.200 0.027 0.000 0.894 440 S CB 1.675 64.985 63.200 0.184 0.000 1.292 440 S HN 0.814 nan 8.310 nan 0.000 0.614 441 A N 0.141 123.017 122.820 0.093 0.000 2.566 441 A HA 0.842 5.162 4.320 -0.000 0.000 0.297 441 A C -0.476 177.182 177.584 0.123 0.000 1.059 441 A CA -0.039 51.926 52.037 -0.119 0.000 0.691 441 A CB 0.889 19.793 19.000 -0.160 0.000 1.282 441 A HN 1.350 nan 8.150 nan 0.000 0.401 442 A N 0.499 123.315 122.820 -0.006 0.000 2.259 442 A HA 0.827 5.147 4.320 -0.000 0.000 0.278 442 A C 0.192 177.861 177.584 0.141 0.000 1.107 442 A CA -0.126 52.000 52.037 0.148 0.000 0.828 442 A CB 0.363 19.448 19.000 0.142 0.000 1.111 442 A HN 1.065 nan 8.150 nan 0.000 0.498 443 T N 0.878 115.539 114.554 0.179 0.000 2.890 443 T HA 0.594 4.944 4.350 -0.000 0.000 0.295 443 T C -0.352 174.428 174.700 0.133 0.000 0.993 443 T CA 0.170 62.392 62.100 0.204 0.000 0.979 443 T CB 1.195 70.223 68.868 0.268 0.000 0.967 443 T HN 1.077 nan 8.240 nan 0.000 0.441 444 A N 3.664 126.579 122.820 0.158 0.000 2.301 444 A HA 0.852 5.172 4.320 -0.000 0.000 0.312 444 A C -0.550 177.145 177.584 0.185 0.000 1.182 444 A CA -0.576 51.555 52.037 0.156 0.000 0.826 444 A CB 0.186 19.320 19.000 0.224 0.000 1.134 444 A HN 0.774 nan 8.150 nan 0.000 0.501 445 I N 1.647 122.282 120.570 0.109 0.000 2.436 445 I HA 0.381 4.551 4.170 -0.000 0.000 0.289 445 I C -1.166 174.941 176.117 -0.017 0.000 1.010 445 I CA 0.006 61.389 61.300 0.139 0.000 1.098 445 I CB 1.523 39.612 38.000 0.150 0.000 1.266 445 I HN 0.604 nan 8.210 nan 0.000 0.434 446 Y N 4.370 124.695 120.300 0.043 0.000 2.376 446 Y HA 0.652 5.202 4.550 -0.000 0.000 0.340 446 Y C -0.231 175.560 175.900 -0.182 0.000 0.965 446 Y CA -0.406 57.704 58.100 0.016 0.000 1.078 446 Y CB 1.881 40.428 38.460 0.145 0.000 1.193 446 Y HN 0.507 nan 8.280 nan 0.000 0.452 447 c N 3.055 121.465 118.600 -0.317 0.000 2.889 447 c HA 0.471 5.041 4.570 -0.000 0.000 0.307 447 c C -0.477 172.937 174.090 -1.127 0.000 1.251 447 c CA -1.230 54.616 56.329 -0.805 0.000 1.593 447 c CB 1.694 43.906 42.510 -0.496 0.000 2.104 447 c HN 0.765 nan 8.230 nan 0.000 0.476 448 L N 3.863 124.167 121.223 -1.531 0.000 2.418 448 L HA 0.508 4.848 4.340 -0.000 0.000 0.274 448 L C -0.103 176.505 176.870 -0.437 0.000 1.135 448 L CA 1.032 55.285 54.840 -0.978 0.000 0.870 448 L CB -0.089 41.540 42.059 -0.716 0.000 1.154 448 L HN 0.797 nan 8.230 nan 0.000 0.462 449 M N 4.792 124.246 119.600 -0.243 0.000 2.265 449 M HA 0.684 5.164 4.480 -0.000 0.000 0.262 449 M C 0.079 176.348 176.300 -0.050 0.000 1.026 449 M CA -0.108 55.113 55.300 -0.132 0.000 0.987 449 M CB 1.245 33.764 32.600 -0.134 0.000 1.937 449 M HN 0.797 nan 8.290 nan 0.000 0.481 450 G N 2.898 111.683 108.800 -0.025 0.000 2.598 450 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.244 450 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.244 450 G C -0.522 174.400 174.900 0.038 0.000 1.302 450 G CA -0.013 45.089 45.100 0.005 0.000 0.903 450 G HN 1.729 nan 8.290 nan 0.000 0.575 451 S N -0.974 114.752 115.700 0.043 0.000 2.726 451 S HA 1.051 5.521 4.470 -0.000 0.000 0.308 451 S C 0.764 175.404 174.600 0.067 0.000 1.115 451 S CA 0.668 58.907 58.200 0.065 0.000 0.965 451 S CB 1.792 65.022 63.200 0.050 0.000 1.145 451 S HN 3.026 nan 8.310 nan 0.000 0.532 452 G N 0.291 109.139 108.800 0.081 0.000 2.384 452 G HA2 0.165 4.124 3.960 -0.000 0.000 0.200 452 G HA3 0.165 4.124 3.960 -0.000 0.000 0.200 452 G C -1.664 173.296 174.900 0.100 0.000 1.205 452 G CA -0.191 44.953 45.100 0.073 0.000 1.116 452 G HN 1.192 nan 8.290 nan 0.000 0.547 453 Q N -0.283 119.571 119.800 0.090 0.000 2.387 453 Q HA 0.700 5.039 4.340 -0.000 0.000 0.273 453 Q C -0.215 175.857 176.000 0.119 0.000 1.089 453 Q CA -1.052 54.815 55.803 0.108 0.000 0.824 453 Q CB 2.565 31.353 28.738 0.082 0.000 1.367 453 Q HN 1.228 nan 8.270 nan 0.000 0.443 454 L N 2.081 123.391 121.223 0.145 0.000 2.513 454 L HA -0.098 4.242 4.340 -0.000 0.000 0.272 454 L C 0.104 177.071 176.870 0.162 0.000 1.187 454 L CA -0.105 54.839 54.840 0.173 0.000 0.895 454 L CB 0.282 42.450 42.059 0.180 0.000 1.147 454 L HN 0.610 nan 8.230 nan 0.000 0.483 455 L N 5.256 126.588 121.223 0.183 0.000 2.286 455 L HA 0.212 4.551 4.340 -0.000 0.000 0.203 455 L C -0.087 176.973 176.870 0.317 0.000 1.068 455 L CA 0.881 55.818 54.840 0.163 0.000 0.811 455 L CB -0.420 41.670 42.059 0.052 0.000 0.989 455 L HN 0.615 nan 8.230 nan 0.000 0.467 456 W N 0.945 122.324 121.300 0.131 0.000 3.032 456 W HA 0.303 4.963 4.660 -0.000 0.000 0.335 456 W C -0.347 176.296 176.519 0.206 0.000 1.154 456 W CA -1.716 55.705 57.345 0.126 0.000 1.204 456 W CB 1.108 30.616 29.460 0.082 0.000 1.416 456 W HN 0.055 nan 8.180 nan 0.000 0.521 457 D N 0.637 121.125 120.400 0.147 0.000 2.432 457 D HA 0.477 5.117 4.640 -0.000 0.000 0.258 457 D C -0.755 175.551 176.300 0.010 0.000 1.146 457 D CA -0.215 53.843 54.000 0.097 0.000 1.015 457 D CB 1.484 42.282 40.800 -0.004 0.000 1.107 457 D HN 0.098 nan 8.370 nan 0.000 0.529 458 T N -0.124 114.481 114.554 0.085 0.000 2.807 458 T HA 0.470 4.820 4.350 -0.000 0.000 0.279 458 T C -0.007 174.689 174.700 -0.006 0.000 0.993 458 T CA -0.778 61.347 62.100 0.041 0.000 0.970 458 T CB 1.427 70.399 68.868 0.173 0.000 0.950 458 T HN 0.471 nan 8.240 nan 0.000 0.441 459 V N 0.714 120.597 119.914 -0.052 0.000 2.881 459 V HA 0.697 4.816 4.120 -0.000 0.000 0.316 459 V C 1.244 177.341 176.094 0.004 0.000 1.070 459 V CA -0.434 61.849 62.300 -0.029 0.000 0.976 459 V CB 1.329 33.115 31.823 -0.063 0.000 1.038 459 V HN 0.941 nan 8.190 nan 0.000 0.446 460 T N -1.240 113.336 114.554 0.037 0.000 2.942 460 T HA 0.233 4.583 4.350 -0.000 0.000 0.265 460 T C 1.684 176.415 174.700 0.050 0.000 1.062 460 T CA 1.501 63.650 62.100 0.083 0.000 1.139 460 T CB -0.362 68.626 68.868 0.201 0.000 0.883 460 T HN 2.534 nan 8.240 nan 0.000 0.468 461 G N 0.615 109.429 108.800 0.023 0.000 2.184 461 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.264 461 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.264 461 G C 0.100 174.996 174.900 -0.007 0.000 0.975 461 G CA 0.105 45.201 45.100 -0.008 0.000 0.642 461 G HN 0.790 nan 8.290 nan 0.000 0.536 462 V N 1.521 121.454 119.914 0.031 0.000 2.432 462 V HA 0.489 4.608 4.120 -0.000 0.000 0.275 462 V C 0.073 176.177 176.094 0.017 0.000 1.043 462 V CA -0.366 61.936 62.300 0.004 0.000 0.925 462 V CB 1.747 33.532 31.823 -0.063 0.000 0.985 462 V HN 0.359 nan 8.190 nan 0.000 0.466 463 D N 4.826 125.232 120.400 0.010 0.000 2.329 463 D HA 0.295 4.935 4.640 -0.000 0.000 0.232 463 D C 0.788 177.116 176.300 0.047 0.000 1.088 463 D CA -0.384 53.626 54.000 0.018 0.000 0.835 463 D CB 1.513 42.321 40.800 0.014 0.000 1.078 463 D HN 0.474 nan 8.370 nan 0.000 0.495 464 M N 2.643 122.250 119.600 0.012 0.000 2.632 464 M HA -0.029 4.451 4.480 -0.000 0.000 0.256 464 M C 1.626 177.972 176.300 0.078 0.000 1.080 464 M CA 0.420 55.728 55.300 0.013 0.000 1.084 464 M CB 0.147 32.593 32.600 -0.258 0.000 1.439 464 M HN 0.487 nan 8.290 nan 0.000 0.509 465 A N 0.390 123.243 122.820 0.055 0.000 2.067 465 A HA 0.164 4.484 4.320 -0.000 0.000 0.217 465 A C 1.241 178.881 177.584 0.093 0.000 1.156 465 A CA 0.336 52.410 52.037 0.062 0.000 0.683 465 A CB -0.124 18.895 19.000 0.032 0.000 0.808 465 A HN 0.340 nan 8.150 nan 0.000 0.455 466 L N 0.000 121.281 121.223 0.097 0.000 2.949 466 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 466 L CA 0.000 54.886 54.840 0.076 0.000 0.813 466 L CB 0.000 42.088 42.059 0.048 0.000 0.961 466 L HN 0.000 nan 8.230 nan 0.000 0.502