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 1oyx_1_C DATA FIRST_RESID 206 DATA SEQUENCE WSWESYLEEQ KAITAPVSLF QDSQAVTHNK NGFKLGXKLE GIDPQHPSXY DATA SEQUENCE FILTVAEVCG YRLRLHFDGY SECHDFWVNA NSPDIHPAGW FEKTGHKLQP DATA SEQUENCE PKGYKEEEFS WSQYLRSTRA QAAPKHLFVS QSHSPPPLGF QVGXKLEAVD DATA SEQUENCE RXNPSLVCVA SVTDVVDSRF LVHFDNWDDT YDYWCDPSSP YIHPVGWCQK DATA SEQUENCE QGKPLTPPQD YPDPDNFCWE KYLEETGASA VPTWAFKVRP PHSFLVNXKL DATA SEQUENCE EAVDRRNPAL IRVASVEDVE DHRIKIHFDG WSHGYDFWID ADHPDIHPAG DATA SEQUENCE WCSKTGHPLQ PPL 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 206 W HA 0.000 nan 4.660 nan 0.000 0.303 206 W C 0.000 176.466 176.519 -0.089 0.000 1.175 206 W CA 0.000 57.288 57.345 -0.095 0.000 1.226 206 W CB 0.000 29.364 29.460 -0.160 0.000 1.126 207 S N 2.146 117.497 115.700 -0.582 0.000 2.599 207 S HA 0.488 4.959 4.470 0.002 0.000 0.287 207 S C -0.104 173.922 174.600 -0.957 0.000 1.105 207 S CA -0.819 57.115 58.200 -0.445 0.000 0.899 207 S CB 1.638 64.742 63.200 -0.161 0.000 1.100 207 S HN 0.676 nan 8.310 nan 0.000 0.482 208 W N 1.326 122.414 121.300 -0.352 0.000 2.381 208 W HA -0.010 4.651 4.660 0.002 0.000 0.301 208 W C 2.552 179.004 176.519 -0.111 0.000 1.205 208 W CA 1.275 58.524 57.345 -0.161 0.000 1.285 208 W CB -0.035 29.488 29.460 0.105 0.000 1.133 208 W HN 1.000 nan 8.180 nan 0.000 0.521 209 E N -0.513 119.773 120.200 0.143 0.000 2.058 209 E HA -0.218 4.133 4.350 0.002 0.000 0.194 209 E C 1.883 178.484 176.600 0.002 0.000 0.997 209 E CA 1.957 58.401 56.400 0.074 0.000 0.801 209 E CB -0.924 28.802 29.700 0.043 0.000 0.746 209 E HN 0.042 nan 8.360 nan 0.000 0.450 210 S N -0.073 115.571 115.700 -0.094 0.000 2.406 210 S HA -0.113 4.358 4.470 0.002 0.000 0.228 210 S C 1.617 176.157 174.600 -0.100 0.000 1.020 210 S CA 0.903 59.032 58.200 -0.118 0.000 0.965 210 S CB -0.406 62.683 63.200 -0.185 0.000 0.798 210 S HN 0.371 nan 8.310 nan 0.000 0.488 211 Y N 2.449 122.548 120.300 -0.336 0.000 2.184 211 Y HA 0.082 4.633 4.550 0.002 0.000 0.290 211 Y C 1.803 177.696 175.900 -0.011 0.000 1.129 211 Y CA 0.849 58.806 58.100 -0.239 0.000 1.144 211 Y CB -0.562 37.659 38.460 -0.399 0.000 0.995 211 Y HN 0.119 nan 8.280 nan 0.000 0.513 212 L N -0.105 121.160 121.223 0.070 0.000 2.191 212 L HA -0.185 4.156 4.340 0.002 0.000 0.212 212 L C 2.370 179.222 176.870 -0.030 0.000 1.103 212 L CA 1.185 56.049 54.840 0.041 0.000 0.769 212 L CB -0.432 41.718 42.059 0.152 0.000 0.908 212 L HN 0.211 nan 8.230 nan 0.000 0.438 213 E N 0.446 120.627 120.200 -0.031 0.000 2.028 213 E HA -0.209 4.142 4.350 0.002 0.000 0.190 213 E C 2.016 178.583 176.600 -0.055 0.000 0.984 213 E CA 1.499 57.879 56.400 -0.033 0.000 0.800 213 E CB -0.075 29.610 29.700 -0.025 0.000 0.758 213 E HN 0.672 nan 8.360 nan 0.000 0.448 214 E N 0.610 120.764 120.200 -0.076 0.000 2.150 214 E HA -0.156 4.195 4.350 0.002 0.000 0.193 214 E C 1.638 178.176 176.600 -0.104 0.000 0.985 214 E CA 0.834 57.191 56.400 -0.072 0.000 0.814 214 E CB -0.065 29.609 29.700 -0.043 0.000 0.752 214 E HN 0.092 nan 8.360 nan 0.000 0.466 215 Q N 0.680 120.365 119.800 -0.192 0.000 2.360 215 Q HA 0.080 4.421 4.340 0.002 0.000 0.202 215 Q C -0.077 175.864 176.000 -0.098 0.000 0.915 215 Q CA 0.127 55.820 55.803 -0.184 0.000 0.943 215 Q CB 0.365 28.890 28.738 -0.355 0.000 1.064 215 Q HN 0.282 nan 8.270 nan 0.000 0.511 216 K N 0.367 120.723 120.400 -0.073 0.000 3.156 216 K HA -0.202 4.119 4.320 0.002 0.000 0.266 216 K C -0.269 176.319 176.600 -0.020 0.000 0.966 216 K CA 0.439 56.706 56.287 -0.034 0.000 0.719 216 K CB -1.445 31.041 32.500 -0.023 0.000 1.333 216 K HN 0.267 nan 8.250 nan 0.000 0.468 217 A N 0.461 123.269 122.820 -0.019 0.000 2.309 217 A HA 0.858 5.179 4.320 0.002 0.000 0.317 217 A C -0.327 177.287 177.584 0.050 0.000 1.134 217 A CA -0.820 51.228 52.037 0.018 0.000 0.866 217 A CB 1.030 20.045 19.000 0.024 0.000 1.329 217 A HN 0.177 nan 8.150 nan 0.000 0.477 218 I N 0.370 120.980 120.570 0.067 0.000 2.785 218 I HA 0.415 4.586 4.170 0.002 0.000 0.302 218 I C 0.421 176.582 176.117 0.072 0.000 1.069 218 I CA -0.110 61.226 61.300 0.059 0.000 1.045 218 I CB 1.844 39.866 38.000 0.036 0.000 1.236 218 I HN 0.835 nan 8.210 nan 0.000 0.429 219 T N 0.847 115.416 114.554 0.025 0.000 2.909 219 T HA 0.695 5.046 4.350 0.002 0.000 0.286 219 T C 0.212 174.926 174.700 0.024 0.000 1.002 219 T CA -0.763 61.321 62.100 -0.026 0.000 1.074 219 T CB 1.475 70.217 68.868 -0.210 0.000 0.984 219 T HN 0.725 nan 8.240 nan 0.000 0.495 220 A N 4.715 127.592 122.820 0.095 0.000 2.545 220 A HA 0.459 4.780 4.320 0.002 0.000 0.253 220 A C -1.917 175.745 177.584 0.131 0.000 1.074 220 A CA -1.115 50.987 52.037 0.109 0.000 0.760 220 A CB -0.877 18.277 19.000 0.256 0.000 1.005 220 A HN 0.744 nan 8.150 nan 0.000 0.506 221 P HA 0.093 nan 4.420 nan 0.000 0.269 221 P C 1.369 178.771 177.300 0.170 0.000 1.215 221 P CA 0.064 63.194 63.100 0.050 0.000 0.780 221 P CB 0.414 32.107 31.700 -0.011 0.000 0.898 222 V N 0.360 120.364 119.914 0.149 0.000 2.469 222 V HA -0.249 3.872 4.120 0.002 0.000 0.251 222 V C 2.023 178.264 176.094 0.245 0.000 1.064 222 V CA 2.328 64.750 62.300 0.203 0.000 1.066 222 V CB -2.225 29.638 31.823 0.066 0.000 0.667 222 V HN 0.632 nan 8.190 nan 0.000 0.461 223 S N 0.678 116.443 115.700 0.108 0.000 2.469 223 S HA 0.002 4.473 4.470 0.002 0.000 0.238 223 S C 1.811 176.405 174.600 -0.009 0.000 0.998 223 S CA 1.578 59.809 58.200 0.053 0.000 0.957 223 S CB -0.878 62.328 63.200 0.010 0.000 0.764 223 S HN 0.648 nan 8.310 nan 0.000 0.514 224 L N -0.575 120.575 121.223 -0.122 0.000 2.376 224 L HA 0.244 4.585 4.340 0.002 0.000 0.219 224 L C 0.166 176.807 176.870 -0.383 0.000 1.133 224 L CA 0.300 54.855 54.840 -0.476 0.000 0.816 224 L CB -0.348 41.001 42.059 -1.184 0.000 0.933 224 L HN 0.266 nan 8.230 nan 0.000 0.449 225 F N -0.347 119.595 119.950 -0.013 0.000 2.399 225 F HA 0.272 4.799 4.527 0.001 0.000 0.328 225 F C 0.805 176.646 175.800 0.069 0.000 1.084 225 F CA -0.977 57.085 58.000 0.103 0.000 1.053 225 F CB 0.593 39.649 39.000 0.093 0.000 1.209 225 F HN -0.128 nan 8.300 nan 0.000 0.502 226 Q N 1.559 121.518 119.800 0.266 0.000 2.395 226 Q HA -0.012 4.329 4.340 0.002 0.000 0.271 226 Q C 0.577 176.677 176.000 0.168 0.000 1.026 226 Q CA 0.115 56.021 55.803 0.172 0.000 0.900 226 Q CB 0.509 29.324 28.738 0.128 0.000 1.266 226 Q HN 0.615 nan 8.270 nan 0.000 0.430 227 D N 0.995 121.468 120.400 0.123 0.000 2.149 227 D HA -0.184 4.457 4.640 0.002 0.000 0.194 227 D C 1.763 178.123 176.300 0.099 0.000 1.001 227 D CA 2.110 56.170 54.000 0.100 0.000 0.849 227 D CB -0.114 40.736 40.800 0.084 0.000 0.939 227 D HN 0.661 nan 8.370 nan 0.000 0.449 228 S N 0.026 115.791 115.700 0.107 0.000 2.399 228 S HA -0.211 4.259 4.470 0.002 0.000 0.231 228 S C 1.847 176.542 174.600 0.158 0.000 1.022 228 S CA 0.945 59.219 58.200 0.124 0.000 0.983 228 S CB -0.417 62.846 63.200 0.105 0.000 0.803 228 S HN 0.326 nan 8.310 nan 0.000 0.480 229 Q N 0.658 120.535 119.800 0.129 0.000 2.245 229 Q HA 0.271 4.612 4.340 0.002 0.000 0.201 229 Q C 2.314 178.369 176.000 0.091 0.000 0.955 229 Q CA 1.087 56.941 55.803 0.085 0.000 0.870 229 Q CB -0.260 28.520 28.738 0.070 0.000 0.945 229 Q HN 0.786 nan 8.270 nan 0.000 0.461 230 A N 0.229 123.105 122.820 0.093 0.000 2.115 230 A HA 0.097 4.418 4.320 0.002 0.000 0.211 230 A C 0.901 178.554 177.584 0.114 0.000 1.169 230 A CA -0.203 51.864 52.037 0.049 0.000 0.787 230 A CB 0.288 19.303 19.000 0.024 0.000 0.858 230 A HN 0.191 nan 8.150 nan 0.000 0.474 231 V N 2.403 122.353 119.914 0.061 0.000 2.485 231 V HA 0.228 4.349 4.120 0.002 0.000 0.287 231 V C 1.393 177.313 176.094 -0.289 0.000 1.022 231 V CA 1.397 63.594 62.300 -0.172 0.000 1.067 231 V CB 0.900 32.586 31.823 -0.228 0.000 0.967 231 V HN 0.621 nan 8.190 nan 0.000 0.479 232 T N 1.839 116.147 114.554 -0.411 0.000 2.985 232 T HA 0.081 4.432 4.350 0.002 0.000 0.254 232 T C 1.183 175.636 174.700 -0.412 0.000 1.021 232 T CA 0.722 62.524 62.100 -0.496 0.000 0.957 232 T CB -0.227 68.425 68.868 -0.360 0.000 1.047 232 T HN 0.933 nan 8.240 nan 0.000 0.511 233 H N 0.253 119.187 119.070 -0.227 0.000 2.553 233 H HA 0.416 4.973 4.556 0.002 0.000 0.265 233 H C 0.152 175.394 175.328 -0.143 0.000 0.964 233 H CA -0.834 55.120 56.048 -0.156 0.000 1.156 233 H CB -0.727 28.982 29.762 -0.088 0.000 1.411 233 H HN 0.158 nan 8.280 nan 0.000 0.558 234 N N 2.204 120.867 118.700 -0.061 0.000 2.520 234 N HA 0.073 4.814 4.740 0.002 0.000 0.273 234 N C -0.192 175.334 175.510 0.027 0.000 1.155 234 N CA -0.088 52.978 53.050 0.027 0.000 0.967 234 N CB 1.056 39.561 38.487 0.029 0.000 1.092 234 N HN 0.376 nan 8.380 nan 0.000 0.457 235 K N 1.185 121.653 120.400 0.113 0.000 2.154 235 K HA 0.122 4.443 4.320 0.002 0.000 0.264 235 K C 0.052 176.792 176.600 0.234 0.000 1.008 235 K CA -0.533 55.828 56.287 0.124 0.000 0.937 235 K CB 0.691 33.230 32.500 0.065 0.000 1.002 235 K HN 0.369 nan 8.250 nan 0.000 0.469 236 N N 1.202 120.027 118.700 0.208 0.000 2.469 236 N HA 0.097 4.838 4.740 0.002 0.000 0.239 236 N C 0.398 175.922 175.510 0.024 0.000 1.053 236 N CA -0.146 52.981 53.050 0.129 0.000 0.937 236 N CB 0.940 39.505 38.487 0.130 0.000 1.163 236 N HN 0.729 nan 8.380 nan 0.000 0.509 237 G N 2.340 111.080 108.800 -0.101 0.000 2.985 237 G HA2 0.019 3.980 3.960 0.002 0.000 0.209 237 G HA3 0.019 3.980 3.960 0.002 0.000 0.209 237 G C 0.232 174.953 174.900 -0.298 0.000 1.165 237 G CA -0.215 44.768 45.100 -0.194 0.000 0.776 237 G HN 0.474 nan 8.290 nan 0.000 0.541 238 F N 1.548 121.406 119.950 -0.153 0.000 2.484 238 F HA 0.358 4.886 4.527 0.002 0.000 0.360 238 F C 0.720 176.459 175.800 -0.101 0.000 1.101 238 F CA 0.025 57.928 58.000 -0.162 0.000 1.251 238 F CB 1.032 39.906 39.000 -0.210 0.000 1.132 238 F HN -0.235 nan 8.300 nan 0.000 0.570 239 K N 3.925 124.377 120.400 0.087 0.000 2.328 239 K HA 0.450 4.771 4.320 0.002 0.000 0.246 239 K C -0.679 175.946 176.600 0.042 0.000 0.955 239 K CA -0.912 55.400 56.287 0.042 0.000 0.817 239 K CB 2.114 34.621 32.500 0.012 0.000 1.208 239 K HN 0.514 nan 8.250 nan 0.000 0.432 240 L N 1.806 123.039 121.223 0.017 0.000 2.559 240 L HA 0.105 4.446 4.340 0.002 0.000 0.274 240 L C 1.135 178.016 176.870 0.019 0.000 1.205 240 L CA 0.863 55.705 54.840 0.003 0.000 0.907 240 L CB -0.661 41.393 42.059 -0.008 0.000 1.153 240 L HN 0.940 nan 8.230 nan 0.000 0.490 244 L N -2.450 118.982 121.223 0.347 0.000 2.947 244 L HA 0.611 4.952 4.340 0.002 0.000 0.272 244 L C -1.476 175.582 176.870 0.312 0.000 1.071 244 L CA -1.124 53.870 54.840 0.257 0.000 0.987 244 L CB 1.653 43.910 42.059 0.330 0.000 1.577 244 L HN 0.551 nan 8.230 nan 0.000 0.373 245 E N -0.794 119.526 120.200 0.199 0.000 2.277 245 E HA 0.805 5.156 4.350 0.002 0.000 0.266 245 E C -0.796 175.895 176.600 0.151 0.000 0.901 245 E CA -0.870 55.679 56.400 0.250 0.000 0.782 245 E CB 2.354 32.272 29.700 0.363 0.000 1.228 245 E HN 0.982 nan 8.360 nan 0.000 0.424 246 G N 0.861 109.797 108.800 0.227 0.000 2.601 246 G HA2 0.423 4.384 3.960 0.002 0.000 0.291 246 G HA3 0.423 4.384 3.960 0.002 0.000 0.291 246 G C -0.968 174.044 174.900 0.186 0.000 1.456 246 G CA -0.988 44.200 45.100 0.146 0.000 0.804 246 G HN 0.578 nan 8.290 nan 0.000 0.499 247 I N -1.196 119.378 120.570 0.007 0.000 2.638 247 I HA 0.524 4.695 4.170 0.002 0.000 0.286 247 I C -0.467 175.647 176.117 -0.006 0.000 1.088 247 I CA -0.591 60.641 61.300 -0.113 0.000 1.397 247 I CB 1.369 39.243 38.000 -0.211 0.000 1.414 247 I HN 0.277 nan 8.210 nan 0.000 0.566 248 D N 6.598 127.063 120.400 0.108 0.000 2.338 248 D HA 0.240 4.881 4.640 0.002 0.000 0.255 248 D C -1.754 174.473 176.300 -0.122 0.000 1.237 248 D CA -2.423 51.611 54.000 0.057 0.000 0.883 248 D CB 1.437 42.337 40.800 0.167 0.000 1.087 248 D HN 0.329 nan 8.370 nan 0.000 0.485 249 P HA -0.120 nan 4.420 nan 0.000 0.219 249 P C 0.953 178.157 177.300 -0.161 0.000 1.146 249 P CA 1.101 64.039 63.100 -0.270 0.000 0.808 249 P CB 0.247 31.695 31.700 -0.421 0.000 0.779 250 Q N -2.032 117.664 119.800 -0.174 0.000 2.331 250 Q HA -0.045 4.296 4.340 0.002 0.000 0.203 250 Q C 0.253 176.050 176.000 -0.339 0.000 0.944 250 Q CA 0.776 56.449 55.803 -0.218 0.000 0.892 250 Q CB 0.096 28.717 28.738 -0.195 0.000 0.983 250 Q HN 0.483 nan 8.270 nan 0.000 0.482 251 H N -0.550 118.479 119.070 -0.068 0.000 2.488 251 H HA 0.157 4.714 4.556 0.001 0.000 0.237 251 H C -2.068 173.271 175.328 0.019 0.000 1.395 251 H CA -1.642 54.400 56.048 -0.011 0.000 1.491 251 H CB 1.377 31.144 29.762 0.008 0.000 1.567 251 H HN 0.089 nan 8.280 nan 0.000 0.508 252 P HA -0.100 nan 4.420 nan 0.000 0.239 252 P C 0.918 178.332 177.300 0.189 0.000 1.184 252 P CA 0.553 63.761 63.100 0.180 0.000 0.760 252 P CB 0.273 32.121 31.700 0.248 0.000 0.884 256 F N 2.360 122.401 119.950 0.152 0.000 2.603 256 F HA 0.630 5.158 4.527 0.002 0.000 0.317 256 F C -0.528 175.258 175.800 -0.023 0.000 1.066 256 F CA -1.142 56.883 58.000 0.040 0.000 0.941 256 F CB 1.342 40.460 39.000 0.198 0.000 1.291 256 F HN 0.130 nan 8.300 nan 0.000 0.472 257 I N 3.800 124.395 120.570 0.042 0.000 2.471 257 I HA 0.224 4.395 4.170 0.002 0.000 0.286 257 I C -0.245 175.908 176.117 0.061 0.000 1.079 257 I CA 0.068 61.369 61.300 0.002 0.000 1.398 257 I CB -0.214 37.592 38.000 -0.323 0.000 1.403 257 I HN 0.345 nan 8.210 nan 0.000 0.530 258 L N 5.742 127.011 121.223 0.077 0.000 2.354 258 L HA 0.586 4.927 4.340 0.002 0.000 0.264 258 L C 0.018 176.903 176.870 0.026 0.000 1.008 258 L CA -0.545 54.258 54.840 -0.061 0.000 0.819 258 L CB 2.385 44.334 42.059 -0.183 0.000 1.339 258 L HN 0.453 nan 8.230 nan 0.000 0.420 259 T N 0.677 115.212 114.554 -0.032 0.000 2.863 259 T HA 0.372 4.723 4.350 0.002 0.000 0.285 259 T C -0.336 174.330 174.700 -0.057 0.000 1.009 259 T CA -0.463 61.653 62.100 0.028 0.000 0.989 259 T CB 2.197 71.116 68.868 0.086 0.000 1.004 259 T HN 0.193 nan 8.240 nan 0.000 0.455 260 V N 3.308 123.191 119.914 -0.051 0.000 2.421 260 V HA 0.261 4.382 4.120 0.002 0.000 0.271 260 V C 1.190 177.218 176.094 -0.110 0.000 1.031 260 V CA 0.237 62.461 62.300 -0.126 0.000 1.032 260 V CB 0.182 31.968 31.823 -0.061 0.000 1.009 260 V HN 1.148 nan 8.190 nan 0.000 0.477 261 A N 4.465 127.170 122.820 -0.192 0.000 2.115 261 A HA 0.303 4.624 4.320 0.002 0.000 0.211 261 A C 0.778 178.245 177.584 -0.196 0.000 1.169 261 A CA 0.367 52.299 52.037 -0.175 0.000 0.787 261 A CB 0.260 19.127 19.000 -0.223 0.000 0.858 261 A HN 0.758 nan 8.150 nan 0.000 0.474 262 E N -1.397 118.645 120.200 -0.264 0.000 2.388 262 E HA 0.496 4.847 4.350 0.002 0.000 0.282 262 E C -2.211 174.280 176.600 -0.181 0.000 1.026 262 E CA -0.441 55.836 56.400 -0.205 0.000 0.820 262 E CB 2.057 31.615 29.700 -0.236 0.000 1.226 262 E HN -0.029 nan 8.360 nan 0.000 0.432 263 V N 2.173 122.074 119.914 -0.022 0.000 2.709 263 V HA 0.536 4.657 4.120 0.002 0.000 0.308 263 V C -1.013 175.160 176.094 0.131 0.000 1.062 263 V CA -0.709 61.623 62.300 0.054 0.000 0.901 263 V CB 1.720 33.561 31.823 0.030 0.000 1.003 263 V HN 0.810 nan 8.190 nan 0.000 0.425 264 C N 4.798 124.220 119.300 0.204 0.000 2.781 264 C HA 0.698 5.159 4.460 0.002 0.000 0.348 264 C C 0.968 176.030 174.990 0.120 0.000 1.051 264 C CA 0.460 59.535 59.018 0.095 0.000 1.347 264 C CB -0.458 27.280 27.740 -0.003 0.000 1.846 264 C HN 1.616 nan 8.230 nan 0.000 0.473 265 G N 4.398 113.232 108.800 0.057 0.000 2.591 265 G HA2 -0.361 3.600 3.960 0.002 0.000 0.298 265 G HA3 -0.361 3.600 3.960 0.002 0.000 0.298 265 G C 0.287 175.260 174.900 0.123 0.000 1.195 265 G CA 1.105 46.241 45.100 0.060 0.000 0.989 265 G HN 1.086 nan 8.290 nan 0.000 0.551 266 Y N 3.816 124.064 120.300 -0.088 0.000 2.462 266 Y HA 0.469 5.020 4.550 0.002 0.000 0.293 266 Y C 1.570 177.534 175.900 0.106 0.000 1.195 266 Y CA 0.473 58.547 58.100 -0.045 0.000 1.276 266 Y CB -0.044 38.295 38.460 -0.201 0.000 1.082 266 Y HN 0.374 nan 8.280 nan 0.000 0.514 267 R N 0.553 121.163 120.500 0.185 0.000 2.803 267 R HA 0.714 5.054 4.340 0.002 0.000 0.276 267 R C -1.481 174.969 176.300 0.249 0.000 0.978 267 R CA -1.081 55.158 56.100 0.232 0.000 0.939 267 R CB 2.104 32.638 30.300 0.390 0.000 1.179 267 R HN 0.140 nan 8.270 nan 0.000 0.472 268 L N -1.812 119.499 121.223 0.146 0.000 2.434 268 L HA 0.690 5.031 4.340 0.002 0.000 0.260 268 L C -0.806 175.792 176.870 -0.454 0.000 0.983 268 L CA -1.163 53.601 54.840 -0.126 0.000 0.820 268 L CB 2.216 44.083 42.059 -0.320 0.000 1.361 268 L HN 0.484 nan 8.230 nan 0.000 0.410 269 R N 2.201 122.124 120.500 -0.961 0.000 2.346 269 R HA 0.773 5.114 4.340 0.002 0.000 0.311 269 R C -1.603 174.217 176.300 -0.799 0.000 0.983 269 R CA -0.494 54.832 56.100 -1.290 0.000 0.880 269 R CB 1.189 30.417 30.300 -1.785 0.000 1.100 269 R HN 0.813 nan 8.270 nan 0.000 0.453 270 L N 3.921 124.624 121.223 -0.865 0.000 2.329 270 L HA 0.430 4.771 4.340 0.002 0.000 0.279 270 L C -0.225 176.339 176.870 -0.510 0.000 1.014 270 L CA -0.804 53.587 54.840 -0.749 0.000 0.814 270 L CB 1.797 43.225 42.059 -1.052 0.000 1.257 270 L HN 0.656 nan 8.230 nan 0.000 0.424 271 H N 2.644 121.490 119.070 -0.374 0.000 2.495 271 H HA 0.377 4.934 4.556 0.002 0.000 0.348 271 H C -1.268 174.007 175.328 -0.088 0.000 1.113 271 H CA -0.890 55.074 56.048 -0.139 0.000 1.195 271 H CB 1.459 31.183 29.762 -0.063 0.000 1.521 271 H HN 0.369 nan 8.280 nan 0.000 0.509 272 F N 3.464 123.372 119.950 -0.070 0.000 2.466 272 F HA 0.035 4.563 4.527 0.002 0.000 0.363 272 F C 0.436 176.035 175.800 -0.336 0.000 1.109 272 F CA -0.319 57.609 58.000 -0.120 0.000 1.161 272 F CB 0.167 39.126 39.000 -0.069 0.000 1.117 272 F HN 0.550 nan 8.300 nan 0.000 0.539 273 D N 2.304 122.634 120.400 -0.117 0.000 2.531 273 D HA 0.306 4.947 4.640 0.002 0.000 0.239 273 D C 1.194 177.495 176.300 0.001 0.000 1.144 273 D CA 1.606 55.540 54.000 -0.110 0.000 0.869 273 D CB 0.759 41.592 40.800 0.055 0.000 1.160 273 D HN 0.802 nan 8.370 nan 0.000 0.484 274 G N 1.143 109.915 108.800 -0.048 0.000 2.268 274 G HA2 -0.286 3.674 3.960 0.002 0.000 0.240 274 G HA3 -0.286 3.674 3.960 0.002 0.000 0.240 274 G C 0.078 174.809 174.900 -0.283 0.000 1.010 274 G CA -0.011 44.993 45.100 -0.160 0.000 0.618 274 G HN 0.475 nan 8.290 nan 0.000 0.516 275 Y N 0.941 121.320 120.300 0.131 0.000 2.545 275 Y HA 0.709 5.260 4.550 0.001 0.000 0.324 275 Y C 1.147 177.252 175.900 0.341 0.000 1.220 275 Y CA -0.062 58.155 58.100 0.196 0.000 1.290 275 Y CB 1.211 39.740 38.460 0.115 0.000 1.355 275 Y HN 0.189 nan 8.280 nan 0.000 0.516 276 S N 0.482 116.476 115.700 0.490 0.000 2.584 276 S HA -0.030 4.441 4.470 0.002 0.000 0.270 276 S C 1.137 175.886 174.600 0.248 0.000 1.346 276 S CA -0.218 58.141 58.200 0.264 0.000 1.018 276 S CB 0.367 63.611 63.200 0.075 0.000 0.899 276 S HN 0.808 nan 8.310 nan 0.000 0.542 277 E N 1.448 121.676 120.200 0.047 0.000 2.338 277 E HA -0.127 4.224 4.350 0.002 0.000 0.197 277 E C 1.989 178.568 176.600 -0.035 0.000 1.007 277 E CA 1.296 57.657 56.400 -0.065 0.000 0.849 277 E CB -0.833 28.770 29.700 -0.162 0.000 0.774 277 E HN 0.791 nan 8.360 nan 0.000 0.506 278 C N 0.539 119.768 119.300 -0.117 0.000 2.422 278 C HA 0.012 4.473 4.460 0.002 0.000 0.286 278 C C 2.023 176.910 174.990 -0.172 0.000 1.412 278 C CA 0.263 59.169 59.018 -0.187 0.000 1.786 278 C CB -1.281 26.295 27.740 -0.274 0.000 1.835 278 C HN 0.366 nan 8.230 nan 0.000 0.533 279 H N 0.285 119.416 119.070 0.102 0.000 2.539 279 H HA 0.213 4.770 4.556 0.002 0.000 0.269 279 H C -0.199 175.343 175.328 0.356 0.000 0.980 279 H CA 0.327 56.450 56.048 0.125 0.000 1.152 279 H CB -0.358 29.363 29.762 -0.070 0.000 1.407 279 H HN 0.524 nan 8.280 nan 0.000 0.564 280 D N 1.479 122.088 120.400 0.348 0.000 2.449 280 D HA 0.132 4.773 4.640 0.002 0.000 0.236 280 D C 0.350 176.796 176.300 0.243 0.000 1.149 280 D CA 0.508 54.641 54.000 0.222 0.000 0.878 280 D CB 0.439 41.224 40.800 -0.025 0.000 1.198 280 D HN 0.207 nan 8.370 nan 0.000 0.446 281 F N -1.498 118.414 119.950 -0.062 0.000 2.662 281 F HA 0.697 5.225 4.527 0.001 0.000 0.312 281 F C -1.552 174.161 175.800 -0.145 0.000 1.113 281 F CA -1.485 56.503 58.000 -0.019 0.000 0.951 281 F CB 0.932 39.967 39.000 0.058 0.000 1.344 281 F HN 0.159 nan 8.300 nan 0.000 0.462 282 W N 2.436 123.761 121.300 0.041 0.000 2.520 282 W HA 0.699 5.360 4.660 0.001 0.000 0.323 282 W C -0.655 175.867 176.519 0.005 0.000 1.062 282 W CA -0.737 56.571 57.345 -0.061 0.000 1.215 282 W CB 1.904 31.366 29.460 0.004 0.000 1.340 282 W HN 0.580 nan 8.180 nan 0.000 0.516 283 V N 0.333 120.320 119.914 0.122 0.000 3.141 283 V HA 0.599 4.720 4.120 0.002 0.000 0.312 283 V C -0.468 175.650 176.094 0.039 0.000 1.157 283 V CA -1.376 60.962 62.300 0.064 0.000 1.041 283 V CB 1.651 33.439 31.823 -0.058 0.000 1.071 283 V HN 0.499 nan 8.190 nan 0.000 0.441 284 N N 0.882 119.592 118.700 0.017 0.000 2.530 284 N HA 0.505 5.246 4.740 0.002 0.000 0.277 284 N C 1.041 176.410 175.510 -0.236 0.000 1.168 284 N CA 0.225 53.268 53.050 -0.012 0.000 0.979 284 N CB 1.735 40.307 38.487 0.141 0.000 1.141 284 N HN 1.042 nan 8.380 nan 0.000 0.459 285 A N 1.555 124.063 122.820 -0.521 0.000 2.125 285 A HA -0.178 4.143 4.320 0.002 0.000 0.219 285 A C 1.183 178.577 177.584 -0.317 0.000 1.156 285 A CA 1.084 52.795 52.037 -0.544 0.000 0.671 285 A CB -0.502 17.997 19.000 -0.835 0.000 0.794 285 A HN 0.762 nan 8.150 nan 0.000 0.459 286 N N -0.241 118.336 118.700 -0.206 0.000 2.276 286 N HA 0.049 4.790 4.740 0.002 0.000 0.212 286 N C 0.144 175.657 175.510 0.005 0.000 1.127 286 N CA 0.515 53.591 53.050 0.043 0.000 0.834 286 N CB -0.586 38.060 38.487 0.265 0.000 1.014 286 N HN 0.124 nan 8.380 nan 0.000 0.491 287 S N 1.838 117.494 115.700 -0.074 0.000 2.537 287 S HA 0.122 4.592 4.470 0.002 0.000 0.286 287 S C -1.404 173.122 174.600 -0.125 0.000 1.299 287 S CA -0.910 57.230 58.200 -0.100 0.000 1.067 287 S CB 0.710 63.825 63.200 -0.142 0.000 0.864 287 S HN 0.212 nan 8.310 nan 0.000 0.494 288 P HA 0.171 nan 4.420 nan 0.000 0.249 288 P C -0.151 176.917 177.300 -0.386 0.000 1.229 288 P CA 0.316 63.301 63.100 -0.193 0.000 0.788 288 P CB 0.116 31.734 31.700 -0.137 0.000 1.072 289 D N 0.408 120.570 120.400 -0.396 0.000 2.368 289 D HA 0.168 4.808 4.640 0.002 0.000 0.218 289 D C 0.963 176.969 176.300 -0.490 0.000 1.112 289 D CA 0.168 53.889 54.000 -0.466 0.000 0.834 289 D CB 0.742 41.348 40.800 -0.322 0.000 0.953 289 D HN 0.372 nan 8.370 nan 0.000 0.505 290 I N -2.566 117.623 120.570 -0.636 0.000 2.785 290 I HA 0.520 4.691 4.170 0.002 0.000 0.302 290 I C -0.799 174.770 176.117 -0.912 0.000 1.069 290 I CA -0.790 60.213 61.300 -0.494 0.000 1.045 290 I CB 2.676 40.604 38.000 -0.120 0.000 1.236 290 I HN -0.253 nan 8.210 nan 0.000 0.429 291 H N 1.303 120.122 119.070 -0.418 0.000 3.012 291 H HA 0.483 5.040 4.556 0.002 0.000 0.367 291 H C -2.842 171.727 175.328 -1.265 0.000 1.211 291 H CA -1.609 53.823 56.048 -1.026 0.000 1.139 291 H CB 2.320 31.242 29.762 -1.399 0.000 1.838 291 H HN 0.412 nan 8.280 nan 0.000 0.550 292 P HA 0.144 nan 4.420 nan 0.000 0.274 292 P C -0.266 176.795 177.300 -0.397 0.000 1.231 292 P CA -0.424 62.116 63.100 -0.933 0.000 0.790 292 P CB 0.477 31.815 31.700 -0.604 0.000 0.951 293 A N 1.601 124.132 122.820 -0.483 0.000 2.567 293 A HA 0.359 4.680 4.320 0.002 0.000 0.240 293 A C 1.517 178.774 177.584 -0.544 0.000 1.053 293 A CA 1.043 52.541 52.037 -0.898 0.000 0.755 293 A CB -1.651 16.297 19.000 -1.753 0.000 0.978 293 A HN 0.903 nan 8.150 nan 0.000 0.507 294 G N 1.177 109.823 108.800 -0.257 0.000 2.213 294 G HA2 -0.337 3.624 3.960 0.002 0.000 0.236 294 G HA3 -0.337 3.624 3.960 0.002 0.000 0.236 294 G C 0.842 175.740 174.900 -0.002 0.000 0.991 294 G CA 0.967 46.048 45.100 -0.032 0.000 0.629 294 G HN 1.421 nan 8.290 nan 0.000 0.517 295 W N 1.816 123.062 121.300 -0.091 0.000 2.358 295 W HA 0.037 4.698 4.660 0.001 0.000 0.303 295 W C 2.321 178.776 176.519 -0.107 0.000 1.208 295 W CA 2.981 60.250 57.345 -0.126 0.000 1.274 295 W CB -0.542 28.825 29.460 -0.155 0.000 1.138 295 W HN 0.550 nan 8.180 nan 0.000 0.515 296 F N 0.986 120.961 119.950 0.042 0.000 2.134 296 F HA -0.158 4.370 4.527 0.002 0.000 0.299 296 F C 2.146 177.797 175.800 -0.248 0.000 1.097 296 F CA 2.127 60.003 58.000 -0.206 0.000 1.264 296 F CB -1.430 37.601 39.000 0.052 0.000 1.001 296 F HN 0.010 nan 8.300 nan 0.000 0.479 297 E N 1.459 120.816 120.200 -1.406 0.000 2.077 297 E HA -0.204 4.147 4.350 0.002 0.000 0.193 297 E C 1.939 178.229 176.600 -0.516 0.000 0.989 297 E CA 1.417 57.242 56.400 -0.957 0.000 0.800 297 E CB -0.193 29.024 29.700 -0.806 0.000 0.746 297 E HN 0.592 nan 8.360 nan 0.000 0.452 298 K N -0.451 119.668 120.400 -0.468 0.000 2.288 298 K HA -0.046 4.275 4.320 0.002 0.000 0.201 298 K C 1.678 178.039 176.600 -0.399 0.000 1.048 298 K CA 1.474 57.556 56.287 -0.342 0.000 0.956 298 K CB 0.141 32.492 32.500 -0.247 0.000 0.746 298 K HN 0.171 nan 8.250 nan 0.000 0.461 299 T N -3.862 110.329 114.554 -0.604 0.000 3.145 299 T HA 0.262 4.613 4.350 0.002 0.000 0.281 299 T C 0.934 175.214 174.700 -0.700 0.000 1.003 299 T CA 0.054 61.761 62.100 -0.655 0.000 0.901 299 T CB 0.960 69.231 68.868 -0.995 0.000 1.112 299 T HN 0.211 nan 8.240 nan 0.000 0.535 300 G N 1.982 110.449 108.800 -0.555 0.000 2.182 300 G HA2 -0.196 3.765 3.960 0.002 0.000 0.248 300 G HA3 -0.196 3.765 3.960 0.002 0.000 0.248 300 G C -0.286 174.287 174.900 -0.545 0.000 1.042 300 G CA -0.187 44.645 45.100 -0.447 0.000 0.775 300 G HN 0.715 nan 8.290 nan 0.000 0.501 301 H N 0.054 118.966 119.070 -0.264 0.000 2.479 301 H HA 0.414 4.971 4.556 0.002 0.000 0.335 301 H C 0.500 175.874 175.328 0.078 0.000 1.142 301 H CA -0.327 55.633 56.048 -0.147 0.000 1.234 301 H CB 1.236 30.713 29.762 -0.474 0.000 1.503 301 H HN 0.225 nan 8.280 nan 0.000 0.510 302 K N 2.169 122.721 120.400 0.252 0.000 2.205 302 K HA 0.222 4.543 4.320 0.002 0.000 0.279 302 K C -0.233 176.405 176.600 0.064 0.000 1.027 302 K CA -0.586 55.798 56.287 0.162 0.000 0.932 302 K CB 1.475 34.041 32.500 0.111 0.000 1.032 302 K HN 0.195 nan 8.250 nan 0.000 0.466 303 L N 4.117 125.218 121.223 -0.204 0.000 2.272 303 L HA 0.167 4.508 4.340 0.002 0.000 0.289 303 L C -0.611 175.977 176.870 -0.470 0.000 1.032 303 L CA -0.507 54.022 54.840 -0.518 0.000 0.810 303 L CB 1.447 42.746 42.059 -1.267 0.000 1.205 303 L HN 0.597 nan 8.230 nan 0.000 0.422 304 Q N 6.881 126.328 119.800 -0.588 0.000 2.344 304 Q HA 0.331 4.672 4.340 0.002 0.000 0.253 304 Q C -2.189 173.470 176.000 -0.567 0.000 1.050 304 Q CA -1.752 53.648 55.803 -0.671 0.000 0.912 304 Q CB 0.725 28.683 28.738 -1.300 0.000 1.258 304 Q HN 0.437 nan 8.270 nan 0.000 0.443 305 P HA 0.265 nan 4.420 nan 0.000 0.276 305 P C -2.514 174.645 177.300 -0.234 0.000 1.261 305 P CA -1.619 61.169 63.100 -0.521 0.000 0.800 305 P CB -0.202 31.270 31.700 -0.379 0.000 1.066 306 P HA 0.026 nan 4.420 nan 0.000 0.268 306 P C 1.141 178.432 177.300 -0.015 0.000 1.208 306 P CA -0.024 63.011 63.100 -0.108 0.000 0.777 306 P CB 0.389 31.979 31.700 -0.183 0.000 0.875 307 K N 1.987 122.229 120.400 -0.263 0.000 2.137 307 K HA -0.260 4.061 4.320 0.002 0.000 0.216 307 K C 1.883 178.452 176.600 -0.053 0.000 1.052 307 K CA 2.531 58.597 56.287 -0.367 0.000 0.939 307 K CB -1.018 31.099 32.500 -0.639 0.000 0.724 307 K HN 0.700 nan 8.250 nan 0.000 0.465 308 G N -1.456 107.367 108.800 0.039 0.000 2.777 308 G HA2 -0.010 3.951 3.960 0.002 0.000 0.211 308 G HA3 -0.010 3.951 3.960 0.002 0.000 0.211 308 G C -0.002 174.932 174.900 0.057 0.000 1.149 308 G CA -0.110 45.013 45.100 0.038 0.000 0.785 308 G HN 0.213 nan 8.290 nan 0.000 0.536 309 Y N 0.867 121.151 120.300 -0.027 0.000 2.299 309 Y HA 0.370 4.921 4.550 0.001 0.000 0.335 309 Y C 0.719 176.606 175.900 -0.020 0.000 1.287 309 Y CA -0.470 57.622 58.100 -0.013 0.000 1.424 309 Y CB 0.922 39.373 38.460 -0.015 0.000 1.326 309 Y HN -0.169 nan 8.280 nan 0.000 0.567 310 K N 0.814 121.315 120.400 0.168 0.000 2.156 310 K HA 0.145 4.466 4.320 0.002 0.000 0.250 310 K C 0.536 177.203 176.600 0.111 0.000 0.955 310 K CA -0.683 55.661 56.287 0.095 0.000 0.855 310 K CB 1.521 34.055 32.500 0.057 0.000 1.101 310 K HN 0.747 nan 8.250 nan 0.000 0.434 311 E N 1.658 121.884 120.200 0.043 0.000 2.097 311 E HA -0.230 4.121 4.350 0.002 0.000 0.196 311 E C 0.755 177.422 176.600 0.111 0.000 1.000 311 E CA 1.647 58.059 56.400 0.022 0.000 0.804 311 E CB 0.330 30.025 29.700 -0.009 0.000 0.740 311 E HN 0.521 nan 8.360 nan 0.000 0.454 312 E N -0.278 119.987 120.200 0.108 0.000 2.299 312 E HA -0.122 4.229 4.350 0.002 0.000 0.193 312 E C 1.804 178.482 176.600 0.129 0.000 0.998 312 E CA 0.702 57.172 56.400 0.118 0.000 0.851 312 E CB 0.104 29.851 29.700 0.078 0.000 0.795 312 E HN 0.437 nan 8.360 nan 0.000 0.492 313 E N 0.622 120.909 120.200 0.145 0.000 2.208 313 E HA -0.122 4.229 4.350 0.002 0.000 0.193 313 E C 0.493 177.228 176.600 0.225 0.000 0.988 313 E CA 0.159 56.651 56.400 0.153 0.000 0.828 313 E CB -0.284 29.488 29.700 0.119 0.000 0.763 313 E HN 0.081 nan 8.360 nan 0.000 0.478 314 F N 3.190 123.214 119.950 0.123 0.000 2.506 314 F HA 0.056 4.583 4.527 0.002 0.000 0.371 314 F C -0.041 175.754 175.800 -0.009 0.000 1.078 314 F CA -0.312 57.667 58.000 -0.034 0.000 1.195 314 F CB 0.674 39.458 39.000 -0.360 0.000 1.099 314 F HN -0.178 nan 8.300 nan 0.000 0.548 315 S N 4.960 120.214 115.700 -0.743 0.000 2.557 315 S HA 0.247 4.717 4.470 0.002 0.000 0.291 315 S C 0.217 174.376 174.600 -0.735 0.000 1.116 315 S CA -0.934 56.972 58.200 -0.490 0.000 0.992 315 S CB 0.651 63.773 63.200 -0.129 0.000 1.028 315 S HN 0.872 nan 8.310 nan 0.000 0.484 316 W N 2.479 123.583 121.300 -0.327 0.000 2.335 316 W HA -0.158 4.503 4.660 0.002 0.000 0.311 316 W C 2.936 179.444 176.519 -0.019 0.000 1.213 316 W CA 2.186 59.481 57.345 -0.083 0.000 1.274 316 W CB -0.404 29.150 29.460 0.157 0.000 1.148 316 W HN 0.954 nan 8.180 nan 0.000 0.498 317 S N -0.268 115.562 115.700 0.217 0.000 2.374 317 S HA -0.314 4.157 4.470 0.002 0.000 0.227 317 S C 1.632 176.289 174.600 0.095 0.000 1.037 317 S CA 1.605 59.893 58.200 0.145 0.000 1.024 317 S CB -0.942 62.315 63.200 0.094 0.000 0.861 317 S HN 0.448 nan 8.310 nan 0.000 0.456 318 Q N -0.631 119.191 119.800 0.036 0.000 2.079 318 Q HA -0.083 4.258 4.340 0.002 0.000 0.200 318 Q C 2.060 178.108 176.000 0.080 0.000 0.974 318 Q CA 1.512 57.336 55.803 0.034 0.000 0.840 318 Q CB -0.331 28.410 28.738 0.003 0.000 0.898 318 Q HN 0.708 nan 8.270 nan 0.000 0.430 319 Y N 1.328 121.544 120.300 -0.140 0.000 2.181 319 Y HA -0.184 4.367 4.550 0.001 0.000 0.288 319 Y C 1.880 177.812 175.900 0.053 0.000 1.146 319 Y CA 1.181 59.223 58.100 -0.097 0.000 1.164 319 Y CB -0.234 38.032 38.460 -0.323 0.000 0.982 319 Y HN 0.017 nan 8.280 nan 0.000 0.515 320 L N -0.442 120.895 121.223 0.189 0.000 2.083 320 L HA -0.212 4.129 4.340 0.002 0.000 0.209 320 L C 2.673 179.573 176.870 0.051 0.000 1.083 320 L CA 1.658 56.581 54.840 0.139 0.000 0.752 320 L CB -0.524 41.672 42.059 0.229 0.000 0.899 320 L HN 0.102 nan 8.230 nan 0.000 0.433 321 R N -0.547 119.987 120.500 0.057 0.000 2.092 321 R HA -0.150 4.191 4.340 0.002 0.000 0.231 321 R C 2.538 178.844 176.300 0.010 0.000 1.119 321 R CA 1.567 57.688 56.100 0.035 0.000 0.970 321 R CB -0.073 30.251 30.300 0.041 0.000 0.864 321 R HN 0.180 nan 8.270 nan 0.000 0.440 322 S N -0.690 115.009 115.700 -0.001 0.000 2.377 322 S HA -0.081 4.390 4.470 0.002 0.000 0.223 322 S C 1.841 176.403 174.600 -0.063 0.000 1.030 322 S CA 1.549 59.742 58.200 -0.013 0.000 0.970 322 S CB -0.139 63.078 63.200 0.028 0.000 0.830 322 S HN 0.651 nan 8.310 nan 0.000 0.473 323 T N -1.004 113.459 114.554 -0.151 0.000 3.043 323 T HA 0.180 4.531 4.350 0.002 0.000 0.263 323 T C 0.795 175.449 174.700 -0.077 0.000 1.094 323 T CA 0.290 62.286 62.100 -0.172 0.000 1.127 323 T CB -0.259 68.394 68.868 -0.360 0.000 0.905 323 T HN 0.338 nan 8.240 nan 0.000 0.490 324 R N 0.506 120.980 120.500 -0.042 0.000 3.875 324 R HA -0.096 4.245 4.340 0.002 0.000 0.321 324 R C 0.317 176.621 176.300 0.006 0.000 1.196 324 R CA 0.748 56.844 56.100 -0.007 0.000 0.868 324 R CB -2.726 27.572 30.300 -0.003 0.000 1.333 324 R HN 0.776 nan 8.270 nan 0.000 0.522 325 A N 0.732 123.555 122.820 0.006 0.000 2.271 325 A HA 0.475 4.796 4.320 0.002 0.000 0.288 325 A C 0.397 178.027 177.584 0.077 0.000 1.094 325 A CA -0.299 51.761 52.037 0.040 0.000 0.828 325 A CB 0.767 19.793 19.000 0.042 0.000 1.091 325 A HN 0.260 nan 8.150 nan 0.000 0.493 326 Q N 0.603 120.450 119.800 0.079 0.000 2.256 326 Q HA 0.573 4.914 4.340 0.002 0.000 0.257 326 Q C -0.357 175.705 176.000 0.103 0.000 0.936 326 Q CA -0.692 55.158 55.803 0.077 0.000 0.903 326 Q CB 1.370 30.138 28.738 0.049 0.000 1.263 326 Q HN 0.915 nan 8.270 nan 0.000 0.440 327 A N 2.902 125.769 122.820 0.078 0.000 2.409 327 A HA 0.543 4.864 4.320 0.002 0.000 0.262 327 A C 0.031 177.637 177.584 0.037 0.000 1.113 327 A CA 0.126 52.179 52.037 0.027 0.000 0.790 327 A CB 0.293 19.219 19.000 -0.124 0.000 1.046 327 A HN 0.898 nan 8.150 nan 0.000 0.496 328 A N 4.867 127.750 122.820 0.105 0.000 2.566 328 A HA 0.435 4.756 4.320 0.002 0.000 0.245 328 A C -2.100 175.530 177.584 0.075 0.000 1.056 328 A CA -0.586 51.515 52.037 0.106 0.000 0.757 328 A CB -0.775 18.419 19.000 0.324 0.000 0.979 328 A HN 0.642 nan 8.150 nan 0.000 0.508 329 P HA 0.066 nan 4.420 nan 0.000 0.267 329 P C 0.568 177.838 177.300 -0.049 0.000 1.200 329 P CA -0.103 62.930 63.100 -0.112 0.000 0.772 329 P CB 0.514 32.043 31.700 -0.285 0.000 0.855 330 K N 1.589 122.021 120.400 0.052 0.000 2.103 330 K HA -0.215 4.106 4.320 0.002 0.000 0.207 330 K C 1.890 178.607 176.600 0.194 0.000 1.048 330 K CA 1.519 57.906 56.287 0.167 0.000 0.930 330 K CB -0.480 32.099 32.500 0.133 0.000 0.716 330 K HN 0.715 nan 8.250 nan 0.000 0.444 331 H N 0.538 119.674 119.070 0.111 0.000 2.543 331 H HA -0.065 4.492 4.556 0.002 0.000 0.286 331 H C 1.585 176.906 175.328 -0.012 0.000 1.037 331 H CA 0.759 56.843 56.048 0.060 0.000 1.250 331 H CB -0.358 29.415 29.762 0.018 0.000 1.373 331 H HN 0.196 nan 8.280 nan 0.000 0.580 332 L N -0.173 120.814 121.223 -0.394 0.000 2.492 332 L HA 0.098 4.439 4.340 0.002 0.000 0.223 332 L C 0.099 176.720 176.870 -0.415 0.000 1.132 332 L CA 0.103 54.602 54.840 -0.568 0.000 0.850 332 L CB -0.133 41.176 42.059 -1.250 0.000 0.966 332 L HN 0.011 nan 8.230 nan 0.000 0.454 333 F N -0.644 119.272 119.950 -0.056 0.000 2.404 333 F HA 0.136 4.664 4.527 0.001 0.000 0.354 333 F C 1.227 177.034 175.800 0.012 0.000 1.122 333 F CA -0.654 57.343 58.000 -0.005 0.000 1.080 333 F CB 1.205 40.181 39.000 -0.039 0.000 1.131 333 F HN -0.277 nan 8.300 nan 0.000 0.471 334 V N -0.216 119.794 119.914 0.161 0.000 2.809 334 V HA -0.036 4.085 4.120 0.002 0.000 0.256 334 V C 0.659 176.823 176.094 0.118 0.000 1.080 334 V CA 1.217 63.592 62.300 0.126 0.000 1.102 334 V CB -0.227 31.651 31.823 0.093 0.000 0.705 334 V HN 0.594 nan 8.190 nan 0.000 0.475 335 S N 0.209 115.975 115.700 0.110 0.000 2.774 335 S HA 0.540 5.011 4.470 0.002 0.000 0.297 335 S C -0.103 174.547 174.600 0.082 0.000 1.143 335 S CA -0.565 57.690 58.200 0.091 0.000 1.090 335 S CB 1.332 64.574 63.200 0.070 0.000 1.019 335 S HN 0.617 nan 8.310 nan 0.000 0.482 336 Q N 2.446 122.249 119.800 0.004 0.000 2.086 336 Q HA 0.319 4.659 4.340 0.002 0.000 0.220 336 Q C 0.035 176.033 176.000 -0.004 0.000 0.792 336 Q CA -0.309 55.427 55.803 -0.111 0.000 1.062 336 Q CB 0.863 29.386 28.738 -0.358 0.000 1.198 336 Q HN 0.744 nan 8.270 nan 0.000 0.466 337 S N 0.046 115.846 115.700 0.167 0.000 3.587 337 S HA -0.229 4.242 4.470 0.002 0.000 0.337 337 S C 0.403 175.110 174.600 0.179 0.000 1.119 337 S CA 1.072 59.400 58.200 0.213 0.000 0.976 337 S CB -1.623 61.740 63.200 0.273 0.000 0.922 337 S HN 0.672 nan 8.310 nan 0.000 0.503 338 H N -0.352 118.813 119.070 0.158 0.000 2.520 338 H HA 0.180 4.737 4.556 0.002 0.000 0.279 338 H C 1.164 176.553 175.328 0.102 0.000 0.990 338 H CA 0.428 56.544 56.048 0.113 0.000 1.288 338 H CB 0.440 30.266 29.762 0.108 0.000 1.446 338 H HN 0.360 nan 8.280 nan 0.000 0.538 339 S N 2.261 118.101 115.700 0.233 0.000 2.614 339 S HA 0.124 4.595 4.470 0.002 0.000 0.265 339 S C -2.192 172.498 174.600 0.151 0.000 1.303 339 S CA -1.247 57.056 58.200 0.171 0.000 1.000 339 S CB 0.780 64.072 63.200 0.154 0.000 0.935 339 S HN 0.184 nan 8.310 nan 0.000 0.551 340 P HA 0.297 nan 4.420 nan 0.000 0.276 340 P C -2.668 174.714 177.300 0.138 0.000 1.235 340 P CA -1.229 61.944 63.100 0.121 0.000 0.772 340 P CB -0.535 31.228 31.700 0.106 0.000 0.871 341 P HA 0.101 nan 4.420 nan 0.000 0.271 341 P C -2.222 175.182 177.300 0.173 0.000 1.238 341 P CA -1.002 62.198 63.100 0.166 0.000 0.794 341 P CB -1.188 30.604 31.700 0.154 0.000 0.959 342 P HA 0.084 nan 4.420 nan 0.000 0.271 342 P C -0.690 176.743 177.300 0.221 0.000 1.233 342 P CA 0.105 63.331 63.100 0.209 0.000 0.764 342 P CB 0.191 32.037 31.700 0.242 0.000 0.825 343 L N 3.379 124.737 121.223 0.225 0.000 2.513 343 L HA 0.278 4.619 4.340 0.002 0.000 0.272 343 L C 1.870 178.853 176.870 0.187 0.000 1.187 343 L CA 1.569 56.559 54.840 0.250 0.000 0.895 343 L CB -0.747 41.499 42.059 0.311 0.000 1.147 343 L HN 0.817 nan 8.230 nan 0.000 0.483 344 G N 2.287 111.128 108.800 0.068 0.000 2.308 344 G HA2 -0.276 3.685 3.960 0.002 0.000 0.221 344 G HA3 -0.276 3.685 3.960 0.002 0.000 0.221 344 G C 0.118 174.731 174.900 -0.478 0.000 1.032 344 G CA -0.538 44.357 45.100 -0.343 0.000 0.623 344 G HN 0.336 nan 8.290 nan 0.000 0.506 345 F N 3.326 123.048 119.950 -0.379 0.000 2.375 345 F HA 0.608 5.136 4.527 0.002 0.000 0.362 345 F C 0.681 176.316 175.800 -0.274 0.000 1.129 345 F CA -0.256 57.444 58.000 -0.500 0.000 1.154 345 F CB 1.249 39.696 39.000 -0.920 0.000 1.205 345 F HN -0.001 nan 8.300 nan 0.000 0.513 346 Q N 2.080 121.809 119.800 -0.118 0.000 2.301 346 Q HA 0.430 4.771 4.340 0.002 0.000 0.267 346 Q C -0.415 175.569 176.000 -0.027 0.000 1.035 346 Q CA -1.097 54.682 55.803 -0.039 0.000 0.856 346 Q CB 2.765 31.474 28.738 -0.048 0.000 1.337 346 Q HN 0.281 nan 8.270 nan 0.000 0.450 347 V N 1.356 121.281 119.914 0.017 0.000 2.644 347 V HA 0.299 4.420 4.120 0.002 0.000 0.305 347 V C 0.984 177.082 176.094 0.007 0.000 1.053 347 V CA 1.614 63.930 62.300 0.026 0.000 1.186 347 V CB -0.484 31.364 31.823 0.041 0.000 0.895 347 V HN 0.981 nan 8.190 nan 0.000 0.490 351 L N -2.714 118.527 121.223 0.030 0.000 2.933 351 L HA 0.599 4.940 4.340 0.002 0.000 0.271 351 L C -1.270 175.725 176.870 0.208 0.000 1.071 351 L CA -1.088 53.778 54.840 0.042 0.000 0.938 351 L CB 1.859 44.049 42.059 0.219 0.000 1.534 351 L HN 0.474 nan 8.230 nan 0.000 0.396 352 E N 0.453 120.764 120.200 0.186 0.000 2.171 352 E HA 0.768 5.119 4.350 0.002 0.000 0.271 352 E C -1.020 175.697 176.600 0.195 0.000 0.916 352 E CA -0.871 55.698 56.400 0.281 0.000 0.774 352 E CB 2.210 32.123 29.700 0.355 0.000 1.128 352 E HN 0.790 nan 8.360 nan 0.000 0.403 353 A N 2.400 125.348 122.820 0.213 0.000 2.449 353 A HA 0.478 4.799 4.320 0.002 0.000 0.302 353 A C -0.647 177.182 177.584 0.409 0.000 1.048 353 A CA -0.688 51.489 52.037 0.233 0.000 0.708 353 A CB 1.282 20.279 19.000 -0.005 0.000 1.274 353 A HN 0.404 nan 8.150 nan 0.000 0.410 354 V N 2.260 122.418 119.914 0.407 0.000 2.572 354 V HA 0.078 4.199 4.120 0.002 0.000 0.291 354 V C 0.312 176.634 176.094 0.381 0.000 1.039 354 V CA 0.003 62.507 62.300 0.340 0.000 1.055 354 V CB 1.093 33.099 31.823 0.304 0.000 0.969 354 V HN 0.886 nan 8.190 nan 0.000 0.482 355 D N 5.824 126.292 120.400 0.113 0.000 2.359 355 D HA 0.094 4.735 4.640 0.002 0.000 0.250 355 D C 0.794 177.028 176.300 -0.110 0.000 1.264 355 D CA -0.021 53.886 54.000 -0.154 0.000 0.911 355 D CB 0.223 40.735 40.800 -0.480 0.000 1.056 355 D HN 0.417 nan 8.370 nan 0.000 0.499 359 P HA -0.101 nan 4.420 nan 0.000 0.231 359 P C 1.299 178.596 177.300 -0.004 0.000 1.158 359 P CA 0.990 64.064 63.100 -0.044 0.000 0.763 359 P CB 0.153 31.820 31.700 -0.055 0.000 0.805 360 S N -1.057 114.630 115.700 -0.022 0.000 2.481 360 S HA -0.013 4.458 4.470 0.002 0.000 0.231 360 S C 0.897 175.502 174.600 0.009 0.000 0.996 360 S CA 0.169 58.367 58.200 -0.003 0.000 0.942 360 S CB -0.948 62.241 63.200 -0.018 0.000 0.768 360 S HN 0.096 nan 8.310 nan 0.000 0.520 361 L N 2.441 123.654 121.223 -0.016 0.000 2.282 361 L HA 0.551 4.892 4.340 0.002 0.000 0.288 361 L C -0.875 176.022 176.870 0.045 0.000 1.033 361 L CA -0.837 53.990 54.840 -0.022 0.000 0.807 361 L CB 1.693 43.681 42.059 -0.117 0.000 1.209 361 L HN -0.018 nan 8.230 nan 0.000 0.423 362 V N 2.308 122.282 119.914 0.101 0.000 2.398 362 V HA 0.450 4.571 4.120 0.002 0.000 0.286 362 V C -0.113 176.068 176.094 0.144 0.000 1.026 362 V CA -0.409 62.005 62.300 0.190 0.000 0.868 362 V CB 1.547 33.544 31.823 0.289 0.000 0.982 362 V HN 0.879 nan 8.190 nan 0.000 0.443 363 C N 3.397 122.820 119.300 0.204 0.000 2.889 363 C HA 0.602 5.063 4.460 0.002 0.000 0.307 363 C C 0.189 175.274 174.990 0.158 0.000 1.251 363 C CA -1.014 58.089 59.018 0.142 0.000 1.593 363 C CB 1.817 29.689 27.740 0.221 0.000 2.104 363 C HN 0.598 nan 8.230 nan 0.000 0.476 364 V N 2.399 122.295 119.914 -0.030 0.000 2.540 364 V HA 0.447 4.568 4.120 0.002 0.000 0.297 364 V C 0.635 176.775 176.094 0.077 0.000 1.024 364 V CA 0.894 63.167 62.300 -0.045 0.000 1.105 364 V CB 0.227 31.710 31.823 -0.567 0.000 0.938 364 V HN 1.133 nan 8.190 nan 0.000 0.482 365 A N 4.589 127.514 122.820 0.174 0.000 2.569 365 A HA 0.923 5.244 4.320 0.002 0.000 0.290 365 A C -0.613 177.022 177.584 0.085 0.000 1.136 365 A CA -0.577 51.433 52.037 -0.044 0.000 0.710 365 A CB 2.188 21.009 19.000 -0.298 0.000 1.303 365 A HN 0.659 nan 8.150 nan 0.000 0.413 366 S N -0.882 114.811 115.700 -0.012 0.000 2.564 366 S HA 0.547 5.018 4.470 0.002 0.000 0.274 366 S C -0.990 173.629 174.600 0.032 0.000 1.124 366 S CA -0.484 57.752 58.200 0.060 0.000 0.869 366 S CB 1.806 65.079 63.200 0.122 0.000 1.105 366 S HN 0.826 nan 8.310 nan 0.000 0.472 367 V N 3.113 123.048 119.914 0.035 0.000 2.427 367 V HA 0.225 4.346 4.120 0.002 0.000 0.268 367 V C 1.340 177.463 176.094 0.048 0.000 1.046 367 V CA 0.257 62.579 62.300 0.038 0.000 0.970 367 V CB 0.364 32.189 31.823 0.002 0.000 1.001 367 V HN 1.157 nan 8.190 nan 0.000 0.476 368 T N -0.528 114.042 114.554 0.027 0.000 3.023 368 T HA 0.223 4.574 4.350 0.002 0.000 0.253 368 T C 0.180 174.915 174.700 0.058 0.000 1.038 368 T CA -0.085 62.035 62.100 0.032 0.000 0.962 368 T CB 0.393 69.256 68.868 -0.009 0.000 1.018 368 T HN 0.544 nan 8.240 nan 0.000 0.521 369 D N 0.055 120.485 120.400 0.051 0.000 2.803 369 D HA 0.510 5.151 4.640 0.002 0.000 0.218 369 D C -1.801 174.655 176.300 0.260 0.000 1.245 369 D CA -0.439 53.679 54.000 0.197 0.000 0.821 369 D CB 2.648 43.572 40.800 0.206 0.000 1.626 369 D HN 0.001 nan 8.370 nan 0.000 0.487 370 V N 2.303 122.458 119.914 0.403 0.000 2.623 370 V HA 0.617 4.738 4.120 0.002 0.000 0.304 370 V C -0.601 175.790 176.094 0.496 0.000 1.054 370 V CA -0.672 61.885 62.300 0.428 0.000 0.882 370 V CB 1.977 33.970 31.823 0.283 0.000 1.002 370 V HN 0.440 nan 8.190 nan 0.000 0.424 371 V N 3.872 124.101 119.914 0.525 0.000 2.567 371 V HA 0.438 4.559 4.120 0.002 0.000 0.298 371 V C 0.234 176.512 176.094 0.306 0.000 1.047 371 V CA -0.571 61.989 62.300 0.434 0.000 0.880 371 V CB 1.336 33.415 31.823 0.426 0.000 1.009 371 V HN 0.997 nan 8.190 nan 0.000 0.429 372 D N 3.327 123.882 120.400 0.257 0.000 3.945 372 D HA -0.298 4.343 4.640 0.002 0.000 0.166 372 D C 1.522 177.943 176.300 0.201 0.000 0.775 372 D CA 2.399 56.521 54.000 0.203 0.000 0.954 372 D CB -0.630 40.271 40.800 0.167 0.000 0.433 372 D HN 0.863 nan 8.370 nan 0.000 0.385 373 S N 0.832 116.632 115.700 0.167 0.000 2.634 373 S HA 0.278 4.749 4.470 0.002 0.000 0.221 373 S C 0.723 175.416 174.600 0.155 0.000 0.952 373 S CA 0.036 58.330 58.200 0.157 0.000 0.930 373 S CB 0.523 63.794 63.200 0.117 0.000 0.780 373 S HN 0.258 nan 8.310 nan 0.000 0.498 374 R N 0.411 121.028 120.500 0.194 0.000 2.854 374 R HA 0.754 5.095 4.340 0.002 0.000 0.271 374 R C -1.203 175.323 176.300 0.376 0.000 0.996 374 R CA -0.900 55.294 56.100 0.156 0.000 0.961 374 R CB 1.408 31.802 30.300 0.156 0.000 1.182 374 R HN 0.427 nan 8.270 nan 0.000 0.479 375 F N -0.733 119.366 119.950 0.249 0.000 2.626 375 F HA 0.562 5.090 4.527 0.002 0.000 0.311 375 F C -1.616 174.039 175.800 -0.242 0.000 1.088 375 F CA -1.527 56.514 58.000 0.068 0.000 0.949 375 F CB 0.914 39.882 39.000 -0.054 0.000 1.322 375 F HN 0.197 nan 8.300 nan 0.000 0.461 376 L N 3.065 123.999 121.223 -0.482 0.000 2.272 376 L HA 0.680 5.021 4.340 0.002 0.000 0.289 376 L C -1.039 175.625 176.870 -0.342 0.000 1.032 376 L CA -0.704 53.601 54.840 -0.892 0.000 0.810 376 L CB 1.309 42.591 42.059 -1.295 0.000 1.205 376 L HN 0.611 nan 8.230 nan 0.000 0.422 377 V N 5.794 125.469 119.914 -0.398 0.000 2.432 377 V HA 0.297 4.418 4.120 0.002 0.000 0.275 377 V C -0.106 175.719 176.094 -0.448 0.000 1.043 377 V CA -0.467 61.594 62.300 -0.398 0.000 0.925 377 V CB 0.793 32.229 31.823 -0.645 0.000 0.985 377 V HN 0.781 nan 8.190 nan 0.000 0.466 378 H N 4.821 123.635 119.070 -0.427 0.000 2.529 378 H HA 0.454 5.011 4.556 0.001 0.000 0.348 378 H C -1.416 173.708 175.328 -0.340 0.000 1.079 378 H CA -0.968 54.915 56.048 -0.276 0.000 1.198 378 H CB 1.342 31.053 29.762 -0.086 0.000 1.521 378 H HN 0.505 nan 8.280 nan 0.000 0.514 379 F N 3.511 123.293 119.950 -0.279 0.000 2.413 379 F HA 0.066 4.594 4.527 0.002 0.000 0.359 379 F C 0.411 175.968 175.800 -0.405 0.000 1.122 379 F CA -0.527 57.315 58.000 -0.263 0.000 1.160 379 F CB 0.369 39.258 39.000 -0.185 0.000 1.146 379 F HN 0.537 nan 8.300 nan 0.000 0.514 380 D N 3.647 123.952 120.400 -0.159 0.000 2.533 380 D HA -0.022 4.619 4.640 0.002 0.000 0.236 380 D C 0.620 176.993 176.300 0.121 0.000 1.137 380 D CA 1.003 54.968 54.000 -0.057 0.000 0.867 380 D CB 0.172 41.047 40.800 0.124 0.000 1.170 380 D HN 0.498 nan 8.370 nan 0.000 0.474 381 N N -0.007 118.764 118.700 0.118 0.000 2.965 381 N HA -0.204 4.537 4.740 0.002 0.000 0.232 381 N C -0.794 174.682 175.510 -0.056 0.000 0.913 381 N CA 0.807 53.887 53.050 0.049 0.000 0.981 381 N CB -1.379 37.086 38.487 -0.038 0.000 1.077 381 N HN 0.474 nan 8.380 nan 0.000 0.589 382 W N 1.710 123.084 121.300 0.123 0.000 2.367 382 W HA 0.385 5.046 4.660 0.001 0.000 0.369 382 W C 1.106 177.816 176.519 0.318 0.000 1.276 382 W CA -0.353 57.106 57.345 0.191 0.000 1.415 382 W CB 0.250 29.817 29.460 0.177 0.000 1.306 382 W HN 0.001 nan 8.180 nan 0.000 0.669 383 D N -0.582 120.138 120.400 0.534 0.000 2.376 383 D HA -0.025 4.616 4.640 0.002 0.000 0.268 383 D C 0.706 177.280 176.300 0.456 0.000 1.252 383 D CA 0.042 54.285 54.000 0.406 0.000 1.041 383 D CB 0.015 40.999 40.800 0.306 0.000 1.109 383 D HN 0.421 nan 8.370 nan 0.000 0.552 384 D N -2.418 118.159 120.400 0.296 0.000 2.328 384 D HA -0.071 4.570 4.640 0.002 0.000 0.221 384 D C 1.290 177.678 176.300 0.146 0.000 1.072 384 D CA 0.411 54.549 54.000 0.231 0.000 0.850 384 D CB -0.787 40.083 40.800 0.116 0.000 0.922 384 D HN 0.438 nan 8.370 nan 0.000 0.516 385 T N -2.495 112.099 114.554 0.068 0.000 2.962 385 T HA -0.157 4.193 4.350 0.002 0.000 0.270 385 T C 1.331 175.881 174.700 -0.250 0.000 1.088 385 T CA 0.742 62.712 62.100 -0.217 0.000 1.127 385 T CB -0.711 67.950 68.868 -0.345 0.000 0.883 385 T HN 0.203 nan 8.240 nan 0.000 0.493 386 Y N 1.126 121.451 120.300 0.040 0.000 2.458 386 Y HA 0.327 4.878 4.550 0.001 0.000 0.256 386 Y C 0.480 176.549 175.900 0.281 0.000 1.159 386 Y CA -1.160 56.952 58.100 0.019 0.000 1.261 386 Y CB 0.079 38.372 38.460 -0.278 0.000 1.119 386 Y HN 0.175 nan 8.280 nan 0.000 0.524 387 D N 0.274 120.895 120.400 0.369 0.000 2.357 387 D HA 0.168 4.809 4.640 0.002 0.000 0.242 387 D C -0.552 175.861 176.300 0.189 0.000 1.153 387 D CA 0.426 54.553 54.000 0.212 0.000 0.918 387 D CB 0.567 41.418 40.800 0.085 0.000 1.181 387 D HN 0.220 nan 8.370 nan 0.000 0.435 388 Y N -2.761 117.545 120.300 0.010 0.000 2.581 388 Y HA 0.538 5.089 4.550 0.001 0.000 0.337 388 Y C -1.488 174.326 175.900 -0.143 0.000 1.108 388 Y CA -1.661 56.436 58.100 -0.005 0.000 1.033 388 Y CB 0.406 38.896 38.460 0.049 0.000 1.318 388 Y HN 0.261 nan 8.280 nan 0.000 0.459 389 W N 2.267 123.645 121.300 0.129 0.000 2.316 389 W HA 0.592 5.253 4.660 0.001 0.000 0.321 389 W C -0.100 176.378 176.519 -0.069 0.000 1.203 389 W CA 0.270 57.598 57.345 -0.028 0.000 1.214 389 W CB 1.493 30.938 29.460 -0.025 0.000 1.169 389 W HN 1.022 nan 8.180 nan 0.000 0.561 390 C N 0.434 119.630 119.300 -0.174 0.000 3.276 390 C HA 0.778 5.239 4.460 0.002 0.000 0.370 390 C C -0.753 173.762 174.990 -0.792 0.000 1.624 390 C CA -0.986 57.837 59.018 -0.324 0.000 1.179 390 C CB 1.217 28.866 27.740 -0.152 0.000 1.909 390 C HN 0.693 nan 8.230 nan 0.000 0.434 391 D N -1.077 119.000 120.400 -0.537 0.000 2.493 391 D HA 0.659 5.300 4.640 0.002 0.000 0.239 391 D C -2.481 173.692 176.300 -0.210 0.000 1.049 391 D CA -1.551 52.213 54.000 -0.393 0.000 1.008 391 D CB 0.949 41.671 40.800 -0.131 0.000 1.398 391 D HN 0.227 nan 8.370 nan 0.000 0.513 392 P HA -0.099 nan 4.420 nan 0.000 0.222 392 P C 0.805 178.120 177.300 0.024 0.000 1.142 392 P CA 1.329 64.391 63.100 -0.062 0.000 0.788 392 P CB -0.009 31.723 31.700 0.053 0.000 0.767 393 S N -2.973 112.728 115.700 0.000 0.000 2.605 393 S HA 0.115 4.586 4.470 0.002 0.000 0.217 393 S C 0.906 175.458 174.600 -0.080 0.000 0.958 393 S CA -0.415 57.782 58.200 -0.005 0.000 0.919 393 S CB -0.810 62.392 63.200 0.004 0.000 0.780 393 S HN 0.006 nan 8.310 nan 0.000 0.507 394 S N 3.528 119.181 115.700 -0.079 0.000 2.549 394 S HA 0.212 4.683 4.470 0.002 0.000 0.286 394 S C -1.317 173.117 174.600 -0.278 0.000 1.314 394 S CA -1.035 57.080 58.200 -0.142 0.000 1.062 394 S CB 0.765 63.958 63.200 -0.010 0.000 0.865 394 S HN 0.312 nan 8.310 nan 0.000 0.498 395 P HA 0.067 nan 4.420 nan 0.000 0.249 395 P C 0.027 176.926 177.300 -0.668 0.000 1.229 395 P CA 0.586 63.275 63.100 -0.685 0.000 0.788 395 P CB -0.188 30.864 31.700 -1.081 0.000 1.072 396 Y N 0.640 120.832 120.300 -0.180 0.000 2.457 396 Y HA 0.240 4.792 4.550 0.002 0.000 0.263 396 Y C 1.581 177.381 175.900 -0.167 0.000 1.164 396 Y CA -0.615 57.419 58.100 -0.109 0.000 1.274 396 Y CB 0.072 38.522 38.460 -0.015 0.000 1.097 396 Y HN -0.057 nan 8.280 nan 0.000 0.523 397 I N -2.661 117.764 120.570 -0.243 0.000 2.740 397 I HA 0.609 4.780 4.170 0.002 0.000 0.303 397 I C -0.788 174.910 176.117 -0.698 0.000 1.044 397 I CA -0.893 60.301 61.300 -0.177 0.000 1.064 397 I CB 2.245 40.418 38.000 0.287 0.000 1.249 397 I HN -0.134 nan 8.210 nan 0.000 0.433 398 H N 1.918 120.827 119.070 -0.268 0.000 3.012 398 H HA 0.458 5.015 4.556 0.001 0.000 0.367 398 H C -2.825 171.871 175.328 -1.054 0.000 1.211 398 H CA -1.476 54.036 56.048 -0.892 0.000 1.139 398 H CB 2.357 31.422 29.762 -1.163 0.000 1.838 398 H HN 0.444 nan 8.280 nan 0.000 0.550 399 P HA -0.008 nan 4.420 nan 0.000 0.272 399 P C 0.239 177.354 177.300 -0.309 0.000 1.230 399 P CA -0.354 62.258 63.100 -0.812 0.000 0.788 399 P CB 0.973 32.288 31.700 -0.642 0.000 0.949 400 V N 2.090 121.764 119.914 -0.401 0.000 2.625 400 V HA 0.131 4.251 4.120 0.002 0.000 0.305 400 V C 1.841 177.726 176.094 -0.349 0.000 1.055 400 V CA 2.357 64.236 62.300 -0.702 0.000 1.209 400 V CB -0.749 30.438 31.823 -1.059 0.000 0.877 400 V HN 1.107 nan 8.190 nan 0.000 0.489 401 G N 4.390 113.122 108.800 -0.114 0.000 2.194 401 G HA2 -0.318 3.643 3.960 0.002 0.000 0.236 401 G HA3 -0.318 3.643 3.960 0.002 0.000 0.236 401 G C 0.496 175.466 174.900 0.117 0.000 0.987 401 G CA 0.571 45.711 45.100 0.067 0.000 0.635 401 G HN 0.888 nan 8.290 nan 0.000 0.520 402 W N 0.681 121.950 121.300 -0.052 0.000 2.379 402 W HA 0.010 4.671 4.660 0.001 0.000 0.307 402 W C 2.528 179.014 176.519 -0.056 0.000 1.200 402 W CA 2.550 59.843 57.345 -0.087 0.000 1.297 402 W CB -0.644 28.731 29.460 -0.143 0.000 1.140 402 W HN 0.318 nan 8.180 nan 0.000 0.507 403 C N 0.177 119.584 119.300 0.179 0.000 2.401 403 C HA -0.267 4.194 4.460 0.002 0.000 0.276 403 C C 2.758 177.658 174.990 -0.150 0.000 1.233 403 C CA 1.834 60.828 59.018 -0.040 0.000 1.753 403 C CB -1.427 26.416 27.740 0.171 0.000 2.029 403 C HN 0.543 nan 8.230 nan 0.000 0.478 404 Q N 0.536 120.323 119.800 -0.022 0.000 2.050 404 Q HA -0.220 4.121 4.340 0.002 0.000 0.202 404 Q C 2.130 178.058 176.000 -0.120 0.000 0.980 404 Q CA 1.640 57.423 55.803 -0.033 0.000 0.840 404 Q CB -0.079 28.689 28.738 0.051 0.000 0.898 404 Q HN 0.632 nan 8.270 nan 0.000 0.424 405 K N -0.400 119.901 120.400 -0.166 0.000 2.211 405 K HA -0.111 4.210 4.320 0.002 0.000 0.203 405 K C 1.836 178.252 176.600 -0.307 0.000 1.050 405 K CA 0.921 57.088 56.287 -0.200 0.000 0.945 405 K CB 0.207 32.600 32.500 -0.179 0.000 0.732 405 K HN 0.215 nan 8.250 nan 0.000 0.451 406 Q N -0.745 118.755 119.800 -0.500 0.000 2.319 406 Q HA 0.092 4.433 4.340 0.002 0.000 0.202 406 Q C 0.707 176.492 176.000 -0.360 0.000 0.896 406 Q CA 0.594 56.056 55.803 -0.569 0.000 0.942 406 Q CB 1.238 29.289 28.738 -1.144 0.000 1.083 406 Q HN 0.449 nan 8.270 nan 0.000 0.510 407 G N 1.982 110.626 108.800 -0.260 0.000 2.246 407 G HA2 -0.287 3.674 3.960 0.002 0.000 0.273 407 G HA3 -0.287 3.674 3.960 0.002 0.000 0.273 407 G C -0.190 174.623 174.900 -0.145 0.000 1.055 407 G CA 0.450 45.452 45.100 -0.162 0.000 0.851 407 G HN 0.212 nan 8.290 nan 0.000 0.500 408 K N 0.350 120.648 120.400 -0.169 0.000 2.267 408 K HA 0.580 4.901 4.320 0.002 0.000 0.246 408 K C -2.403 174.174 176.600 -0.039 0.000 0.954 408 K CA -2.029 54.199 56.287 -0.098 0.000 0.824 408 K CB 2.396 34.830 32.500 -0.109 0.000 1.167 408 K HN 0.051 nan 8.250 nan 0.000 0.431 409 P HA 0.118 nan 4.420 nan 0.000 0.282 409 P C -0.867 176.440 177.300 0.011 0.000 1.262 409 P CA -0.288 62.809 63.100 -0.006 0.000 0.773 409 P CB 0.690 32.382 31.700 -0.013 0.000 0.879 410 L N 3.647 124.868 121.223 -0.005 0.000 2.265 410 L HA 0.231 4.572 4.340 0.002 0.000 0.288 410 L C -0.004 176.781 176.870 -0.141 0.000 1.058 410 L CA -0.246 54.574 54.840 -0.033 0.000 0.809 410 L CB 0.997 43.036 42.059 -0.034 0.000 1.179 410 L HN 0.350 nan 8.230 nan 0.000 0.429 411 T N 6.825 121.293 114.554 -0.143 0.000 2.737 411 T HA 0.282 4.633 4.350 0.002 0.000 0.296 411 T C -2.252 172.222 174.700 -0.377 0.000 0.922 411 T CA -0.895 61.088 62.100 -0.195 0.000 1.079 411 T CB 0.828 69.622 68.868 -0.122 0.000 0.892 411 T HN 0.463 nan 8.240 nan 0.000 0.514 412 P HA 0.329 nan 4.420 nan 0.000 0.276 412 P C -2.730 174.293 177.300 -0.461 0.000 1.261 412 P CA -2.086 60.488 63.100 -0.877 0.000 0.800 412 P CB -0.495 30.683 31.700 -0.870 0.000 1.066 413 P HA -0.039 nan 4.420 nan 0.000 0.265 413 P C 1.320 178.601 177.300 -0.033 0.000 1.187 413 P CA 0.284 63.298 63.100 -0.142 0.000 0.766 413 P CB 0.126 31.761 31.700 -0.109 0.000 0.820 414 Q N 1.980 121.780 119.800 -0.000 0.000 2.124 414 Q HA -0.290 4.051 4.340 0.002 0.000 0.215 414 Q C 0.154 176.085 176.000 -0.116 0.000 1.015 414 Q CA 1.901 57.616 55.803 -0.148 0.000 0.890 414 Q CB -0.076 28.239 28.738 -0.706 0.000 0.966 414 Q HN 0.479 nan 8.270 nan 0.000 0.412 415 D N -0.992 119.358 120.400 -0.084 0.000 2.739 415 D HA 0.079 4.720 4.640 0.002 0.000 0.335 415 D C -1.693 174.628 176.300 0.035 0.000 1.216 415 D CA -0.275 53.700 54.000 -0.040 0.000 0.808 415 D CB -0.077 40.672 40.800 -0.084 0.000 1.121 415 D HN 0.174 nan 8.370 nan 0.000 0.499 416 Y N 2.057 122.325 120.300 -0.054 0.000 2.335 416 Y HA 0.243 4.794 4.550 0.001 0.000 0.331 416 Y C -1.274 174.627 175.900 0.002 0.000 1.094 416 Y CA -1.504 56.590 58.100 -0.010 0.000 1.253 416 Y CB 1.206 39.648 38.460 -0.030 0.000 1.203 416 Y HN 0.103 nan 8.280 nan 0.000 0.508 417 P HA -0.164 nan 4.420 nan 0.000 0.217 417 P C -0.817 176.409 177.300 -0.122 0.000 1.148 417 P CA 1.642 64.592 63.100 -0.251 0.000 0.828 417 P CB 0.214 31.723 31.700 -0.318 0.000 0.783 418 D N -2.493 117.868 120.400 -0.065 0.000 2.621 418 D HA 0.139 4.780 4.640 0.002 0.000 0.274 418 D C -2.105 174.302 176.300 0.178 0.000 1.215 418 D CA -1.841 52.188 54.000 0.048 0.000 0.810 418 D CB 0.256 41.068 40.800 0.020 0.000 1.248 418 D HN 0.051 nan 8.370 nan 0.000 0.517 419 P HA -0.169 nan 4.420 nan 0.000 0.216 419 P C 0.599 177.969 177.300 0.116 0.000 1.150 419 P CA 0.998 64.201 63.100 0.172 0.000 0.837 419 P CB 0.441 32.181 31.700 0.068 0.000 0.786 420 D N -0.412 120.035 120.400 0.079 0.000 2.178 420 D HA -0.102 4.539 4.640 0.002 0.000 0.201 420 D C 1.264 177.607 176.300 0.071 0.000 0.980 420 D CA 0.947 54.980 54.000 0.054 0.000 0.842 420 D CB -0.649 40.172 40.800 0.034 0.000 0.948 420 D HN 0.164 nan 8.370 nan 0.000 0.472 421 N N 0.084 118.843 118.700 0.098 0.000 2.295 421 N HA -0.004 4.737 4.740 0.002 0.000 0.221 421 N C -0.225 175.346 175.510 0.102 0.000 1.129 421 N CA -0.271 52.831 53.050 0.086 0.000 0.836 421 N CB -0.074 38.452 38.487 0.065 0.000 1.040 421 N HN 0.107 nan 8.380 nan 0.000 0.494 422 F N 1.600 121.526 119.950 -0.040 0.000 2.607 422 F HA 0.002 4.530 4.527 0.002 0.000 0.374 422 F C 0.424 176.120 175.800 -0.172 0.000 1.104 422 F CA -0.213 57.672 58.000 -0.193 0.000 1.296 422 F CB 0.490 39.234 39.000 -0.427 0.000 1.085 422 F HN 0.012 nan 8.300 nan 0.000 0.584 423 C N 7.972 126.645 119.300 -1.045 0.000 2.442 423 C HA 0.248 4.709 4.460 0.002 0.000 0.335 423 C C 0.917 175.485 174.990 -0.703 0.000 1.134 423 C CA -1.176 57.496 59.018 -0.576 0.000 1.344 423 C CB -0.864 26.739 27.740 -0.228 0.000 1.956 423 C HN 1.135 nan 8.230 nan 0.000 0.438 424 W N 2.052 123.094 121.300 -0.430 0.000 2.321 424 W HA -0.124 4.537 4.660 0.002 0.000 0.306 424 W C 2.132 178.607 176.519 -0.073 0.000 1.217 424 W CA 1.440 58.697 57.345 -0.147 0.000 1.257 424 W CB 0.276 29.771 29.460 0.058 0.000 1.145 424 W HN 0.745 nan 8.180 nan 0.000 0.509 425 E N 0.102 120.411 120.200 0.182 0.000 2.106 425 E HA -0.199 4.152 4.350 0.002 0.000 0.192 425 E C 1.777 178.425 176.600 0.080 0.000 0.984 425 E CA 1.252 57.721 56.400 0.115 0.000 0.806 425 E CB -0.410 29.330 29.700 0.067 0.000 0.750 425 E HN 0.160 nan 8.360 nan 0.000 0.458 426 K N 0.431 120.851 120.400 0.033 0.000 2.031 426 K HA -0.156 4.164 4.320 0.002 0.000 0.205 426 K C 2.097 178.753 176.600 0.093 0.000 1.049 426 K CA 0.928 57.236 56.287 0.035 0.000 0.939 426 K CB -0.740 31.761 32.500 0.001 0.000 0.717 426 K HN 0.035 nan 8.250 nan 0.000 0.438 427 Y N 1.100 121.346 120.300 -0.091 0.000 2.128 427 Y HA -0.165 4.386 4.550 0.002 0.000 0.284 427 Y C 1.686 177.666 175.900 0.132 0.000 1.154 427 Y CA 1.847 59.947 58.100 -0.000 0.000 1.149 427 Y CB -0.315 38.047 38.460 -0.164 0.000 0.976 427 Y HN 0.039 nan 8.280 nan 0.000 0.505 428 L N -0.178 121.162 121.223 0.194 0.000 2.012 428 L HA -0.248 4.093 4.340 0.002 0.000 0.210 428 L C 2.549 179.425 176.870 0.011 0.000 1.073 428 L CA 1.970 56.866 54.840 0.093 0.000 0.748 428 L CB -0.654 41.483 42.059 0.131 0.000 0.891 428 L HN 0.266 nan 8.230 nan 0.000 0.431 429 E N 0.480 120.698 120.200 0.031 0.000 2.038 429 E HA -0.290 4.061 4.350 0.002 0.000 0.195 429 E C 2.034 178.632 176.600 -0.003 0.000 1.000 429 E CA 1.834 58.242 56.400 0.014 0.000 0.803 429 E CB 0.060 29.775 29.700 0.025 0.000 0.750 429 E HN 0.653 nan 8.360 nan 0.000 0.448 430 E N -0.480 119.719 120.200 -0.002 0.000 2.152 430 E HA -0.125 4.226 4.350 0.002 0.000 0.192 430 E C 1.783 178.356 176.600 -0.046 0.000 0.983 430 E CA 1.579 57.977 56.400 -0.003 0.000 0.818 430 E CB -0.264 29.463 29.700 0.046 0.000 0.758 430 E HN 0.241 nan 8.360 nan 0.000 0.467 431 T N -2.873 111.604 114.554 -0.128 0.000 3.129 431 T HA 0.286 4.637 4.350 0.002 0.000 0.251 431 T C 1.482 176.134 174.700 -0.080 0.000 1.117 431 T CA 0.124 62.134 62.100 -0.150 0.000 1.034 431 T CB 0.184 68.851 68.868 -0.335 0.000 0.968 431 T HN 0.435 nan 8.240 nan 0.000 0.526 432 G N 1.062 109.830 108.800 -0.053 0.000 2.273 432 G HA2 0.048 4.009 3.960 0.002 0.000 0.280 432 G HA3 0.048 4.009 3.960 0.002 0.000 0.280 432 G C 0.117 175.001 174.900 -0.028 0.000 1.047 432 G CA -0.017 45.065 45.100 -0.029 0.000 0.869 432 G HN 1.218 nan 8.290 nan 0.000 0.502 433 A N -0.761 122.039 122.820 -0.034 0.000 2.380 433 A HA 0.966 5.287 4.320 0.002 0.000 0.315 433 A C 0.290 177.859 177.584 -0.024 0.000 1.101 433 A CA 0.403 52.424 52.037 -0.027 0.000 0.771 433 A CB 1.575 20.561 19.000 -0.024 0.000 1.287 433 A HN 1.301 nan 8.150 nan 0.000 0.436 434 S N 0.066 115.742 115.700 -0.040 0.000 2.664 434 S HA 0.770 5.241 4.470 0.002 0.000 0.304 434 S C 0.088 174.623 174.600 -0.107 0.000 1.099 434 S CA -0.230 57.932 58.200 -0.063 0.000 1.003 434 S CB 1.673 64.834 63.200 -0.066 0.000 1.092 434 S HN 1.525 nan 8.310 nan 0.000 0.525 435 A N 1.262 123.990 122.820 -0.153 0.000 2.401 435 A HA 0.524 4.845 4.320 0.002 0.000 0.259 435 A C 0.181 177.621 177.584 -0.240 0.000 1.103 435 A CA -0.571 51.328 52.037 -0.230 0.000 0.789 435 A CB -0.201 18.633 19.000 -0.276 0.000 1.035 435 A HN 0.735 nan 8.150 nan 0.000 0.491 436 V N 4.944 124.687 119.914 -0.286 0.000 2.625 436 V HA -0.007 4.113 4.120 0.002 0.000 0.305 436 V C -1.829 174.041 176.094 -0.373 0.000 1.055 436 V CA -0.199 61.818 62.300 -0.472 0.000 1.209 436 V CB -0.135 31.257 31.823 -0.719 0.000 0.877 436 V HN 0.774 nan 8.190 nan 0.000 0.489 437 P HA 0.090 nan 4.420 nan 0.000 0.266 437 P C 1.119 178.157 177.300 -0.436 0.000 1.195 437 P CA 0.154 62.941 63.100 -0.522 0.000 0.768 437 P CB 0.468 31.633 31.700 -0.892 0.000 0.838 438 T N 1.802 116.268 114.554 -0.146 0.000 2.737 438 T HA -0.160 4.191 4.350 0.002 0.000 0.269 438 T C 1.351 176.133 174.700 0.136 0.000 1.040 438 T CA 1.378 63.505 62.100 0.045 0.000 1.142 438 T CB -0.520 68.381 68.868 0.054 0.000 0.861 438 T HN 0.642 nan 8.240 nan 0.000 0.456 439 W N 1.500 122.867 121.300 0.112 0.000 2.465 439 W HA 0.221 4.882 4.660 0.002 0.000 0.268 439 W C 1.994 178.567 176.519 0.090 0.000 1.242 439 W CA 0.486 57.887 57.345 0.093 0.000 1.248 439 W CB -0.826 28.660 29.460 0.044 0.000 1.118 439 W HN 0.231 nan 8.180 nan 0.000 0.587 440 A N 0.711 123.190 122.820 -0.569 0.000 2.119 440 A HA 0.040 4.361 4.320 0.002 0.000 0.217 440 A C 0.327 177.811 177.584 -0.166 0.000 1.153 440 A CA 0.228 51.917 52.037 -0.581 0.000 0.692 440 A CB -1.139 17.089 19.000 -1.287 0.000 0.799 440 A HN 0.193 nan 8.150 nan 0.000 0.458 441 F N 1.411 121.357 119.950 -0.008 0.000 2.405 441 F HA 0.253 4.780 4.527 0.001 0.000 0.358 441 F C 0.463 176.328 175.800 0.109 0.000 1.151 441 F CA -0.142 57.919 58.000 0.102 0.000 1.161 441 F CB 0.959 39.976 39.000 0.029 0.000 1.245 441 F HN -0.051 nan 8.300 nan 0.000 0.545 442 K N 4.694 125.232 120.400 0.229 0.000 2.533 442 K HA 0.262 4.583 4.320 0.002 0.000 0.207 442 K C -0.526 176.148 176.600 0.124 0.000 1.052 442 K CA -0.510 55.883 56.287 0.177 0.000 1.030 442 K CB 0.902 33.499 32.500 0.162 0.000 1.522 442 K HN 0.490 nan 8.250 nan 0.000 0.543 443 V N 0.328 120.311 119.914 0.116 0.000 2.726 443 V HA -0.122 3.999 4.120 0.002 0.000 0.304 443 V C 0.719 176.842 176.094 0.049 0.000 1.115 443 V CA -0.300 62.033 62.300 0.054 0.000 1.264 443 V CB -0.429 31.439 31.823 0.075 0.000 0.867 443 V HN 0.717 nan 8.190 nan 0.000 0.498 444 R N 5.227 125.726 120.500 -0.001 0.000 2.539 444 R HA 0.587 4.928 4.340 0.002 0.000 0.275 444 R C -2.339 174.034 176.300 0.121 0.000 1.077 444 R CA -1.471 54.654 56.100 0.041 0.000 1.097 444 R CB 0.189 30.494 30.300 0.009 0.000 1.018 444 R HN 0.667 nan 8.270 nan 0.000 0.483 445 P HA 0.197 nan 4.420 nan 0.000 0.272 445 P C -2.499 174.901 177.300 0.167 0.000 1.230 445 P CA -1.495 61.680 63.100 0.124 0.000 0.788 445 P CB -0.278 31.466 31.700 0.072 0.000 0.949 446 P HA 0.012 nan 4.420 nan 0.000 0.267 446 P C 0.001 177.275 177.300 -0.043 0.000 1.200 446 P CA 0.415 63.447 63.100 -0.113 0.000 0.772 446 P CB -0.156 31.395 31.700 -0.250 0.000 0.855 447 H N -1.307 117.801 119.070 0.064 0.000 2.660 447 H HA 0.343 4.900 4.556 0.002 0.000 0.374 447 H C 0.176 175.523 175.328 0.032 0.000 1.291 447 H CA -0.344 55.755 56.048 0.085 0.000 1.437 447 H CB 0.101 29.999 29.762 0.226 0.000 1.509 447 H HN 0.139 nan 8.280 nan 0.000 0.614 448 S N 0.495 116.287 115.700 0.154 0.000 2.601 448 S HA 0.188 4.659 4.470 0.002 0.000 0.244 448 S C -0.736 173.869 174.600 0.008 0.000 1.001 448 S CA -0.552 57.659 58.200 0.018 0.000 0.984 448 S CB -0.499 62.647 63.200 -0.090 0.000 0.842 448 S HN 0.392 nan 8.310 nan 0.000 0.474 449 F N 2.130 122.238 119.950 0.263 0.000 2.495 449 F HA 0.301 4.829 4.527 0.002 0.000 0.365 449 F C 0.422 176.283 175.800 0.102 0.000 1.090 449 F CA -0.196 57.842 58.000 0.063 0.000 1.235 449 F CB 0.314 39.233 39.000 -0.134 0.000 1.119 449 F HN 0.021 nan 8.300 nan 0.000 0.562 450 L N 3.486 124.821 121.223 0.186 0.000 2.330 450 L HA 0.485 4.826 4.340 0.002 0.000 0.271 450 L C -0.327 176.606 176.870 0.105 0.000 1.013 450 L CA -1.388 53.523 54.840 0.118 0.000 0.816 450 L CB 1.601 43.694 42.059 0.056 0.000 1.287 450 L HN 0.216 nan 8.230 nan 0.000 0.435 451 V N 2.990 122.949 119.914 0.075 0.000 2.928 451 V HA -0.053 4.068 4.120 0.002 0.000 0.307 451 V C 0.277 176.398 176.094 0.045 0.000 1.105 451 V CA 0.321 62.648 62.300 0.045 0.000 1.223 451 V CB -0.116 31.725 31.823 0.029 0.000 0.930 451 V HN 1.023 nan 8.190 nan 0.000 0.499 455 L N -2.551 118.826 121.223 0.256 0.000 2.947 455 L HA 0.606 4.947 4.340 0.002 0.000 0.272 455 L C -1.549 175.530 176.870 0.348 0.000 1.071 455 L CA -1.085 53.880 54.840 0.207 0.000 0.987 455 L CB 1.774 44.012 42.059 0.299 0.000 1.577 455 L HN 0.559 nan 8.230 nan 0.000 0.373 456 E N 0.200 120.560 120.200 0.267 0.000 2.212 456 E HA 0.802 5.153 4.350 0.002 0.000 0.268 456 E C -1.141 175.567 176.600 0.181 0.000 0.902 456 E CA -0.940 55.634 56.400 0.290 0.000 0.779 456 E CB 2.318 32.204 29.700 0.310 0.000 1.172 456 E HN 0.819 nan 8.360 nan 0.000 0.409 457 A N 1.795 124.746 122.820 0.219 0.000 2.520 457 A HA 0.452 4.773 4.320 0.002 0.000 0.298 457 A C -0.752 176.972 177.584 0.233 0.000 1.051 457 A CA -0.708 51.455 52.037 0.209 0.000 0.690 457 A CB 1.193 20.335 19.000 0.237 0.000 1.281 457 A HN 0.368 nan 8.150 nan 0.000 0.402 458 V N 2.499 122.490 119.914 0.129 0.000 2.673 458 V HA 0.040 4.161 4.120 0.002 0.000 0.303 458 V C 0.593 176.724 176.094 0.063 0.000 1.046 458 V CA 0.066 62.383 62.300 0.027 0.000 1.126 458 V CB 0.803 32.620 31.823 -0.010 0.000 0.934 458 V HN 0.882 nan 8.190 nan 0.000 0.487 459 D N 4.561 124.867 120.400 -0.157 0.000 2.383 459 D HA 0.081 4.722 4.640 0.002 0.000 0.252 459 D C 1.087 177.240 176.300 -0.244 0.000 1.166 459 D CA -0.307 53.505 54.000 -0.313 0.000 0.879 459 D CB 0.842 41.291 40.800 -0.584 0.000 1.164 459 D HN 0.381 nan 8.370 nan 0.000 0.462 460 R N 3.429 123.762 120.500 -0.279 0.000 2.119 460 R HA 0.018 4.359 4.340 0.002 0.000 0.222 460 R C 1.728 177.904 176.300 -0.207 0.000 1.088 460 R CA 0.356 56.273 56.100 -0.303 0.000 0.984 460 R CB 0.043 30.023 30.300 -0.534 0.000 0.884 460 R HN 0.413 nan 8.270 nan 0.000 0.447 461 R N 0.480 120.852 120.500 -0.213 0.000 2.148 461 R HA 0.030 4.370 4.340 0.002 0.000 0.223 461 R C 0.482 176.688 176.300 -0.156 0.000 1.088 461 R CA 0.486 56.489 56.100 -0.161 0.000 0.985 461 R CB -0.425 29.774 30.300 -0.169 0.000 0.880 461 R HN 0.277 nan 8.270 nan 0.000 0.451 462 N N 0.229 118.804 118.700 -0.208 0.000 2.707 462 N HA 0.172 4.913 4.740 0.002 0.000 0.249 462 N C -2.376 173.010 175.510 -0.206 0.000 1.299 462 N CA -1.281 51.663 53.050 -0.177 0.000 0.769 462 N CB 1.445 39.803 38.487 -0.215 0.000 1.236 462 N HN -0.237 nan 8.380 nan 0.000 0.524 463 P HA 0.000 nan 4.420 nan 0.000 0.234 463 P C 0.924 177.894 177.300 -0.551 0.000 1.167 463 P CA 0.462 63.434 63.100 -0.213 0.000 0.763 463 P CB 0.252 31.952 31.700 0.000 0.000 0.835 464 A N -0.852 121.608 122.820 -0.600 0.000 2.067 464 A HA -0.037 4.283 4.320 0.002 0.000 0.219 464 A C 1.041 178.335 177.584 -0.483 0.000 1.158 464 A CA 0.876 52.392 52.037 -0.868 0.000 0.661 464 A CB -0.888 17.899 19.000 -0.355 0.000 0.801 464 A HN 0.168 nan 8.150 nan 0.000 0.452 465 L N -0.006 121.022 121.223 -0.325 0.000 2.322 465 L HA 0.547 4.888 4.340 0.002 0.000 0.279 465 L C -0.647 176.098 176.870 -0.208 0.000 1.036 465 L CA -0.467 54.244 54.840 -0.216 0.000 0.807 465 L CB 1.613 43.507 42.059 -0.276 0.000 1.226 465 L HN 0.110 nan 8.230 nan 0.000 0.433 466 I N 2.613 123.112 120.570 -0.119 0.000 2.465 466 I HA 0.484 4.654 4.170 0.002 0.000 0.291 466 I C -0.375 175.668 176.117 -0.123 0.000 1.014 466 I CA -0.608 60.617 61.300 -0.125 0.000 1.093 466 I CB 1.776 39.686 38.000 -0.149 0.000 1.267 466 I HN 0.619 nan 8.210 nan 0.000 0.431 467 R N 4.384 124.819 120.500 -0.109 0.000 2.892 467 R HA 0.664 5.004 4.340 0.002 0.000 0.265 467 R C -1.118 175.238 176.300 0.094 0.000 1.025 467 R CA -1.095 54.930 56.100 -0.125 0.000 0.982 467 R CB 1.889 31.948 30.300 -0.401 0.000 1.185 467 R HN 0.217 nan 8.270 nan 0.000 0.484 468 V N 1.327 121.242 119.914 0.002 0.000 2.585 468 V HA 0.370 4.491 4.120 0.002 0.000 0.296 468 V C 0.229 176.508 176.094 0.309 0.000 1.035 468 V CA 0.398 62.771 62.300 0.121 0.000 1.084 468 V CB 0.877 32.551 31.823 -0.248 0.000 0.953 468 V HN 0.938 nan 8.190 nan 0.000 0.483 469 A N 4.356 127.409 122.820 0.387 0.000 2.587 469 A HA 0.871 5.192 4.320 0.002 0.000 0.293 469 A C -0.596 177.140 177.584 0.253 0.000 1.087 469 A CA -0.567 51.625 52.037 0.258 0.000 0.692 469 A CB 2.091 21.157 19.000 0.109 0.000 1.291 469 A HN 0.680 nan 8.150 nan 0.000 0.407 470 S N -0.437 115.350 115.700 0.145 0.000 2.568 470 S HA 0.555 5.026 4.470 0.002 0.000 0.293 470 S C -0.560 174.029 174.600 -0.018 0.000 1.089 470 S CA -0.587 57.691 58.200 0.130 0.000 0.945 470 S CB 1.762 65.073 63.200 0.185 0.000 1.077 470 S HN 0.802 nan 8.310 nan 0.000 0.485 471 V N 3.010 122.911 119.914 -0.021 0.000 2.381 471 V HA 0.100 4.221 4.120 0.002 0.000 0.257 471 V C 1.421 177.462 176.094 -0.088 0.000 1.057 471 V CA 0.210 62.450 62.300 -0.101 0.000 1.013 471 V CB 0.125 31.928 31.823 -0.034 0.000 1.069 471 V HN 0.958 nan 8.190 nan 0.000 0.484 472 E N 3.295 123.397 120.200 -0.163 0.000 2.152 472 E HA -0.054 4.297 4.350 0.002 0.000 0.192 472 E C 0.476 176.992 176.600 -0.139 0.000 0.983 472 E CA 1.023 57.342 56.400 -0.135 0.000 0.818 472 E CB 0.264 29.868 29.700 -0.160 0.000 0.758 472 E HN 0.816 nan 8.360 nan 0.000 0.467 473 D N -1.420 118.853 120.400 -0.212 0.000 2.685 473 D HA 0.240 4.881 4.640 0.002 0.000 0.236 473 D C -1.629 174.647 176.300 -0.041 0.000 1.233 473 D CA -0.253 53.672 54.000 -0.126 0.000 0.760 473 D CB 1.690 42.380 40.800 -0.183 0.000 1.410 473 D HN -0.050 nan 8.370 nan 0.000 0.439 474 V N -1.025 119.010 119.914 0.201 0.000 2.876 474 V HA 0.895 5.016 4.120 0.002 0.000 0.312 474 V C -0.297 176.019 176.094 0.371 0.000 1.085 474 V CA -0.560 61.939 62.300 0.332 0.000 0.945 474 V CB 1.919 33.902 31.823 0.266 0.000 1.017 474 V HN 0.578 nan 8.190 nan 0.000 0.428 475 E N 1.126 121.538 120.200 0.353 0.000 2.428 475 E HA 0.404 4.755 4.350 0.002 0.000 0.259 475 E C -0.256 176.315 176.600 -0.047 0.000 0.930 475 E CA -0.716 55.737 56.400 0.089 0.000 0.823 475 E CB 1.465 31.140 29.700 -0.041 0.000 1.403 475 E HN 0.742 nan 8.360 nan 0.000 0.415 476 D N 0.067 120.336 120.400 -0.217 0.000 2.144 476 D HA -0.120 4.521 4.640 0.002 0.000 0.199 476 D C 0.949 176.915 176.300 -0.557 0.000 0.984 476 D CA 1.476 55.175 54.000 -0.501 0.000 0.834 476 D CB 0.141 40.545 40.800 -0.660 0.000 0.955 476 D HN 0.340 nan 8.370 nan 0.000 0.465 477 H N -1.031 118.100 119.070 0.102 0.000 3.058 477 H HA 0.339 4.895 4.556 0.001 0.000 0.266 477 H C 0.288 175.780 175.328 0.273 0.000 1.135 477 H CA -0.029 56.139 56.048 0.200 0.000 1.174 477 H CB 1.444 31.201 29.762 -0.008 0.000 1.581 477 H HN -0.008 nan 8.280 nan 0.000 0.553 478 R N 0.904 121.631 120.500 0.379 0.000 2.808 478 R HA 0.586 4.927 4.340 0.002 0.000 0.272 478 R C -0.539 175.978 176.300 0.361 0.000 0.995 478 R CA -0.885 55.394 56.100 0.299 0.000 0.917 478 R CB 3.003 33.481 30.300 0.296 0.000 1.217 478 R HN 0.049 nan 8.270 nan 0.000 0.471 479 I N -2.164 118.485 120.570 0.132 0.000 2.730 479 I HA 0.539 4.710 4.170 0.002 0.000 0.298 479 I C -0.837 175.084 176.117 -0.327 0.000 1.089 479 I CA -1.026 60.224 61.300 -0.084 0.000 1.041 479 I CB 2.389 40.128 38.000 -0.436 0.000 1.235 479 I HN 0.324 nan 8.210 nan 0.000 0.423 480 K N 5.541 125.466 120.400 -0.791 0.000 2.234 480 K HA 0.500 4.821 4.320 0.002 0.000 0.277 480 K C -0.933 175.182 176.600 -0.808 0.000 1.038 480 K CA -0.684 54.894 56.287 -1.181 0.000 0.888 480 K CB 0.971 32.471 32.500 -1.666 0.000 1.091 480 K HN 0.548 nan 8.250 nan 0.000 0.467 481 I N 4.064 124.023 120.570 -1.018 0.000 2.365 481 I HA 0.128 4.299 4.170 0.002 0.000 0.291 481 I C -0.188 175.435 176.117 -0.824 0.000 1.004 481 I CA -0.420 60.267 61.300 -1.021 0.000 1.311 481 I CB 1.030 38.053 38.000 -1.629 0.000 1.401 481 I HN 0.712 nan 8.210 nan 0.000 0.491 482 H N 6.085 124.786 119.070 -0.614 0.000 2.547 482 H HA 0.442 4.999 4.556 0.002 0.000 0.342 482 H C -1.327 173.811 175.328 -0.317 0.000 1.048 482 H CA -0.470 55.324 56.048 -0.425 0.000 1.204 482 H CB 1.036 30.638 29.762 -0.267 0.000 1.493 482 H HN 0.325 nan 8.280 nan 0.000 0.511 483 F N 3.691 123.279 119.950 -0.603 0.000 2.444 483 F HA 0.105 4.633 4.527 0.001 0.000 0.360 483 F C 0.370 175.971 175.800 -0.332 0.000 1.106 483 F CA -0.703 57.081 58.000 -0.360 0.000 1.170 483 F CB 0.378 39.156 39.000 -0.369 0.000 1.113 483 F HN 0.584 nan 8.300 nan 0.000 0.521 484 D N 2.454 123.001 120.400 0.244 0.000 2.487 484 D HA 0.248 4.889 4.640 0.002 0.000 0.243 484 D C 1.090 177.574 176.300 0.308 0.000 1.154 484 D CA 1.438 55.656 54.000 0.363 0.000 0.876 484 D CB 0.856 41.895 40.800 0.398 0.000 1.161 484 D HN 0.821 nan 8.370 nan 0.000 0.478 485 G N 0.925 109.884 108.800 0.264 0.000 2.176 485 G HA2 -0.266 3.695 3.960 0.002 0.000 0.253 485 G HA3 -0.266 3.695 3.960 0.002 0.000 0.253 485 G C -0.133 174.695 174.900 -0.120 0.000 0.979 485 G CA -0.153 44.968 45.100 0.035 0.000 0.641 485 G HN 0.430 nan 8.290 nan 0.000 0.530 486 W N 0.430 121.765 121.300 0.058 0.000 2.578 486 W HA 0.751 5.412 4.660 0.001 0.000 0.364 486 W C 0.898 177.526 176.519 0.182 0.000 1.144 486 W CA -0.296 57.098 57.345 0.081 0.000 1.242 486 W CB 0.963 30.437 29.460 0.023 0.000 1.382 486 W HN 0.226 nan 8.180 nan 0.000 0.625 487 S N 0.147 116.181 115.700 0.556 0.000 2.558 487 S HA -0.079 4.392 4.470 0.002 0.000 0.288 487 S C 0.732 175.568 174.600 0.394 0.000 1.318 487 S CA 0.057 58.501 58.200 0.407 0.000 1.056 487 S CB 0.217 63.585 63.200 0.280 0.000 0.853 487 S HN 0.540 nan 8.310 nan 0.000 0.505 488 H N 2.798 122.059 119.070 0.318 0.000 2.559 488 H HA 0.124 4.681 4.556 0.001 0.000 0.273 488 H C 1.959 177.372 175.328 0.142 0.000 1.000 488 H CA 1.072 57.287 56.048 0.278 0.000 1.195 488 H CB -0.137 29.706 29.762 0.135 0.000 1.368 488 H HN 0.721 nan 8.280 nan 0.000 0.592 489 G N -0.993 107.894 108.800 0.146 0.000 2.511 489 G HA2 -0.213 3.748 3.960 0.002 0.000 0.217 489 G HA3 -0.213 3.748 3.960 0.002 0.000 0.217 489 G C 0.824 175.678 174.900 -0.077 0.000 1.133 489 G CA 0.159 45.246 45.100 -0.021 0.000 0.792 489 G HN 0.451 nan 8.290 nan 0.000 0.539 490 Y N 0.915 121.303 120.300 0.146 0.000 2.546 490 Y HA 0.108 4.659 4.550 0.001 0.000 0.287 490 Y C 0.613 176.611 175.900 0.162 0.000 1.158 490 Y CA -0.689 57.494 58.100 0.139 0.000 1.307 490 Y CB 0.158 38.705 38.460 0.146 0.000 1.036 490 Y HN 0.030 nan 8.280 nan 0.000 0.532 491 D N 1.146 121.671 120.400 0.208 0.000 2.472 491 D HA 0.108 4.749 4.640 0.002 0.000 0.237 491 D C -0.507 175.835 176.300 0.070 0.000 1.141 491 D CA 0.775 54.796 54.000 0.036 0.000 0.875 491 D CB 0.307 41.108 40.800 0.003 0.000 1.192 491 D HN 0.157 nan 8.370 nan 0.000 0.450 492 F N -1.291 118.510 119.950 -0.249 0.000 2.628 492 F HA 0.535 5.063 4.527 0.002 0.000 0.309 492 F C -1.458 174.176 175.800 -0.277 0.000 1.108 492 F CA -1.613 56.274 58.000 -0.189 0.000 0.971 492 F CB 0.492 39.425 39.000 -0.113 0.000 1.279 492 F HN 0.169 nan 8.300 nan 0.000 0.441 493 W N 4.056 125.354 121.300 -0.004 0.000 2.272 493 W HA 0.628 5.288 4.660 0.001 0.000 0.318 493 W C -0.669 175.835 176.519 -0.026 0.000 1.255 493 W CA -0.295 57.002 57.345 -0.079 0.000 1.200 493 W CB 1.439 30.883 29.460 -0.028 0.000 1.170 493 W HN 0.584 nan 8.180 nan 0.000 0.549 494 I N 3.136 123.793 120.570 0.146 0.000 2.752 494 I HA 0.204 4.375 4.170 0.002 0.000 0.295 494 I C -0.765 175.374 176.117 0.037 0.000 1.219 494 I CA -0.716 60.609 61.300 0.041 0.000 1.030 494 I CB 1.246 39.231 38.000 -0.024 0.000 1.259 494 I HN 0.224 nan 8.210 nan 0.000 0.423 495 D N 5.509 125.939 120.400 0.049 0.000 2.525 495 D HA 0.137 4.778 4.640 0.002 0.000 0.235 495 D C 0.959 177.265 176.300 0.011 0.000 1.137 495 D CA 0.755 54.817 54.000 0.103 0.000 0.868 495 D CB 1.274 42.175 40.800 0.169 0.000 1.180 495 D HN 0.663 nan 8.370 nan 0.000 0.465 496 A N 3.016 125.812 122.820 -0.039 0.000 2.019 496 A HA -0.189 4.132 4.320 0.002 0.000 0.219 496 A C 1.370 178.919 177.584 -0.059 0.000 1.164 496 A CA 1.393 53.306 52.037 -0.206 0.000 0.644 496 A CB -0.144 18.735 19.000 -0.201 0.000 0.805 496 A HN 0.613 nan 8.150 nan 0.000 0.449 497 D N -1.578 118.849 120.400 0.044 0.000 2.325 497 D HA 0.023 4.664 4.640 0.002 0.000 0.225 497 D C 0.408 176.737 176.300 0.049 0.000 1.096 497 D CA -0.363 53.672 54.000 0.058 0.000 0.844 497 D CB -0.992 39.847 40.800 0.065 0.000 0.925 497 D HN 0.514 nan 8.370 nan 0.000 0.513 498 H N 1.227 120.269 119.070 -0.046 0.000 2.815 498 H HA 0.129 4.686 4.556 0.002 0.000 0.350 498 H C -1.537 173.732 175.328 -0.099 0.000 1.080 498 H CA -1.021 54.996 56.048 -0.051 0.000 1.433 498 H CB 1.324 31.058 29.762 -0.047 0.000 1.432 498 H HN -0.191 nan 8.280 nan 0.000 0.592 499 P HA -0.049 nan 4.420 nan 0.000 0.230 499 P C -0.073 177.012 177.300 -0.359 0.000 1.158 499 P CA 0.948 63.846 63.100 -0.337 0.000 0.769 499 P CB 0.417 31.950 31.700 -0.278 0.000 0.807 500 D N -0.326 119.927 120.400 -0.244 0.000 2.427 500 D HA 0.164 4.805 4.640 0.002 0.000 0.224 500 D C 0.712 176.863 176.300 -0.249 0.000 1.157 500 D CA 0.004 53.924 54.000 -0.134 0.000 0.828 500 D CB 0.034 40.919 40.800 0.141 0.000 0.974 500 D HN 0.318 nan 8.370 nan 0.000 0.498 501 I N -2.541 117.746 120.570 -0.473 0.000 2.603 501 I HA 0.547 4.718 4.170 0.002 0.000 0.300 501 I C -0.632 175.010 176.117 -0.792 0.000 1.017 501 I CA -0.654 60.400 61.300 -0.410 0.000 1.098 501 I CB 2.348 40.262 38.000 -0.143 0.000 1.279 501 I HN -0.230 nan 8.210 nan 0.000 0.437 502 H N 2.494 121.417 119.070 -0.245 0.000 3.046 502 H HA 0.450 5.007 4.556 0.001 0.000 0.361 502 H C -2.816 172.120 175.328 -0.652 0.000 1.235 502 H CA -1.457 54.180 56.048 -0.684 0.000 1.146 502 H CB 2.396 31.483 29.762 -1.125 0.000 1.859 502 H HN 0.448 nan 8.280 nan 0.000 0.548 503 P HA 0.117 nan 4.420 nan 0.000 0.272 503 P C -0.250 176.923 177.300 -0.212 0.000 1.223 503 P CA -0.375 62.337 63.100 -0.647 0.000 0.784 503 P CB 0.510 31.785 31.700 -0.710 0.000 0.923 504 A N 1.736 124.378 122.820 -0.296 0.000 2.567 504 A HA 0.375 4.696 4.320 0.002 0.000 0.240 504 A C 1.496 178.898 177.584 -0.303 0.000 1.053 504 A CA 0.965 52.644 52.037 -0.598 0.000 0.755 504 A CB -1.618 16.472 19.000 -1.516 0.000 0.978 504 A HN 0.905 nan 8.150 nan 0.000 0.507 505 G N 1.091 109.913 108.800 0.036 0.000 2.195 505 G HA2 -0.310 3.651 3.960 0.002 0.000 0.224 505 G HA3 -0.310 3.651 3.960 0.002 0.000 0.224 505 G C 0.759 175.760 174.900 0.168 0.000 0.990 505 G CA 0.830 46.025 45.100 0.157 0.000 0.639 505 G HN 1.192 nan 8.290 nan 0.000 0.514 506 W N 0.605 121.889 121.300 -0.026 0.000 2.381 506 W HA 0.051 4.712 4.660 0.001 0.000 0.301 506 W C 2.539 179.013 176.519 -0.075 0.000 1.205 506 W CA 2.359 59.641 57.345 -0.104 0.000 1.285 506 W CB -0.506 28.849 29.460 -0.175 0.000 1.133 506 W HN 0.309 nan 8.180 nan 0.000 0.521 507 C N -0.501 118.952 119.300 0.254 0.000 2.413 507 C HA -0.223 4.238 4.460 0.002 0.000 0.276 507 C C 3.129 178.126 174.990 0.011 0.000 1.236 507 C CA 1.892 60.980 59.018 0.117 0.000 1.735 507 C CB -1.542 26.335 27.740 0.229 0.000 2.031 507 C HN 0.511 nan 8.230 nan 0.000 0.474 508 S N 0.066 115.814 115.700 0.080 0.000 2.368 508 S HA -0.160 4.310 4.470 0.002 0.000 0.225 508 S C 1.817 176.398 174.600 -0.032 0.000 1.030 508 S CA 1.531 59.764 58.200 0.055 0.000 0.999 508 S CB -0.236 63.043 63.200 0.131 0.000 0.844 508 S HN 0.677 nan 8.310 nan 0.000 0.459 509 K N 0.148 120.494 120.400 -0.089 0.000 2.296 509 K HA 0.020 4.341 4.320 0.002 0.000 0.200 509 K C 2.024 178.470 176.600 -0.257 0.000 1.048 509 K CA 1.410 57.608 56.287 -0.148 0.000 0.966 509 K CB -0.096 32.315 32.500 -0.149 0.000 0.754 509 K HN 0.658 nan 8.250 nan 0.000 0.466 510 T N -3.419 110.901 114.554 -0.391 0.000 3.044 510 T HA 0.175 4.526 4.350 0.002 0.000 0.250 510 T C 1.247 175.815 174.700 -0.221 0.000 1.081 510 T CA 0.356 62.186 62.100 -0.449 0.000 1.040 510 T CB 0.611 68.941 68.868 -0.897 0.000 0.962 510 T HN 0.238 nan 8.240 nan 0.000 0.506 511 G N 1.241 109.958 108.800 -0.138 0.000 2.164 511 G HA2 -0.193 3.768 3.960 0.002 0.000 0.212 511 G HA3 -0.193 3.768 3.960 0.002 0.000 0.212 511 G C -0.249 174.633 174.900 -0.029 0.000 1.031 511 G CA -0.050 45.012 45.100 -0.063 0.000 0.730 511 G HN 0.834 nan 8.290 nan 0.000 0.501 512 H N 0.539 119.541 119.070 -0.113 0.000 2.469 512 H HA 0.535 5.092 4.556 0.001 0.000 0.342 512 H C -2.486 172.812 175.328 -0.050 0.000 1.115 512 H CA -1.595 54.408 56.048 -0.075 0.000 1.204 512 H CB 2.297 32.018 29.762 -0.068 0.000 1.492 512 H HN 0.089 nan 8.280 nan 0.000 0.499 513 P HA 0.053 nan 4.420 nan 0.000 0.271 513 P C -0.770 176.618 177.300 0.148 0.000 1.216 513 P CA -0.446 62.657 63.100 0.005 0.000 0.771 513 P CB 0.725 32.355 31.700 -0.116 0.000 0.864 514 L N 3.630 124.871 121.223 0.030 0.000 2.296 514 L HA 0.287 4.628 4.340 0.002 0.000 0.286 514 L C -0.278 176.467 176.870 -0.208 0.000 1.023 514 L CA -0.332 54.475 54.840 -0.054 0.000 0.812 514 L CB 0.930 42.943 42.059 -0.076 0.000 1.223 514 L HN 0.215 nan 8.230 nan 0.000 0.421 515 Q N 6.899 126.564 119.800 -0.225 0.000 2.293 515 Q HA 0.331 4.672 4.340 0.002 0.000 0.263 515 Q C -2.248 173.471 176.000 -0.470 0.000 1.002 515 Q CA -1.823 53.808 55.803 -0.285 0.000 0.910 515 Q CB 0.589 29.193 28.738 -0.223 0.000 1.185 515 Q HN 0.462 nan 8.270 nan 0.000 0.401 516 P HA 0.212 nan 4.420 nan 0.000 0.274 516 P C -2.426 174.551 177.300 -0.538 0.000 1.246 516 P CA -1.365 61.107 63.100 -1.047 0.000 0.795 516 P CB -0.302 30.658 31.700 -1.234 0.000 1.006 517 P HA 0.085 nan 4.420 nan 0.000 0.269 517 P C -1.359 175.838 177.300 -0.171 0.000 1.217 517 P CA 0.245 63.252 63.100 -0.155 0.000 0.783 517 P CB 0.315 31.978 31.700 -0.061 0.000 0.898 518 L N 0.000 121.061 121.223 -0.271 0.000 2.949 518 L HA 0.000 4.341 4.340 0.002 0.000 0.249 518 L CA 0.000 54.550 54.840 -0.483 0.000 0.813 518 L CB 0.000 41.903 42.059 -0.260 0.000 0.961 518 L HN 0.000 nan 8.230 nan 0.000 0.502