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 3k66_1_A DATA FIRST_RESID 234 DATA SEQUENCE SQDPYFKIAN WTNEHDDFKK AEMRMDEKHR KKVDKVMKEW GDLETRYNEQ DATA SEQUENCE KAKDPKGAEK FKSQMNARFQ KTVSSLEEEH KRMRKEIEAV HEERVQAMLN DATA SEQUENCE EKKRDATHDY RQALATHVNK PNKHSVLQSL KAYIRAEEKD RMHTLNRYRH DATA SEQUENCE LLKADSKEAA AYKPTVIHRL RYIDLRINGT LAMLRDFPDL EKYVRPIAVT DATA SEQUENCE YWKDYRDEVS PDISVEDS 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 234 S HA 0.000 nan 4.470 nan 0.000 0.327 234 S C 0.000 174.633 174.600 0.055 0.000 1.055 234 S CA 0.000 58.226 58.200 0.043 0.000 1.107 234 S CB 0.000 63.230 63.200 0.050 0.000 0.593 235 Q N 0.320 120.166 119.800 0.076 0.000 2.576 235 Q HA 0.519 4.860 4.340 0.000 0.000 0.249 235 Q C -1.233 174.871 176.000 0.173 0.000 1.041 235 Q CA -0.526 55.343 55.803 0.111 0.000 0.928 235 Q CB 1.382 30.177 28.738 0.095 0.000 1.302 235 Q HN 0.867 nan 8.270 nan 0.000 0.504 236 D N 0.603 121.176 120.400 0.289 0.000 2.345 236 D HA 0.098 4.738 4.640 0.000 0.000 0.247 236 D C -1.371 175.099 176.300 0.282 0.000 1.108 236 D CA -1.198 52.977 54.000 0.291 0.000 0.894 236 D CB 0.984 42.007 40.800 0.372 0.000 1.203 236 D HN 0.153 nan 8.370 nan 0.000 0.430 237 P HA -0.155 nan 4.420 nan 0.000 0.226 237 P C 1.106 178.482 177.300 0.127 0.000 1.153 237 P CA 0.761 63.947 63.100 0.143 0.000 0.777 237 P CB -0.017 31.744 31.700 0.101 0.000 0.794 238 Y N 0.833 121.135 120.300 0.004 0.000 2.207 238 Y HA -0.201 4.349 4.550 0.000 0.000 0.287 238 Y C 1.875 177.687 175.900 -0.146 0.000 1.156 238 Y CA 1.593 59.619 58.100 -0.123 0.000 1.182 238 Y CB -1.160 37.111 38.460 -0.314 0.000 0.979 238 Y HN -0.238 nan 8.280 nan 0.000 0.521 239 F N 0.446 120.393 119.950 -0.006 0.000 2.604 239 F HA 0.085 4.612 4.527 0.000 0.000 0.298 239 F C 2.123 177.909 175.800 -0.025 0.000 1.131 239 F CA 1.331 59.301 58.000 -0.051 0.000 1.457 239 F CB -0.332 38.731 39.000 0.105 0.000 1.095 239 F HN 0.100 nan 8.300 nan 0.000 0.574 240 K N 0.538 121.014 120.400 0.127 0.000 2.618 240 K HA 0.388 4.708 4.320 0.000 0.000 0.207 240 K C 0.129 176.775 176.600 0.075 0.000 1.058 240 K CA -0.143 56.213 56.287 0.115 0.000 1.086 240 K CB -1.053 31.510 32.500 0.105 0.000 0.827 240 K HN 0.181 nan 8.250 nan 0.000 0.481 241 I N -0.128 120.486 120.570 0.074 0.000 3.004 241 I HA 0.332 4.502 4.170 0.000 0.000 0.287 241 I C 1.279 177.428 176.117 0.053 0.000 1.144 241 I CA 0.155 61.509 61.300 0.089 0.000 1.353 241 I CB 1.893 39.966 38.000 0.122 0.000 1.417 241 I HN 0.300 nan 8.210 nan 0.000 0.602 242 A N 2.114 124.879 122.820 -0.091 0.000 2.674 242 A HA 0.142 4.462 4.320 0.000 0.000 0.274 242 A C 0.983 178.335 177.584 -0.387 0.000 1.065 242 A CA -0.243 51.569 52.037 -0.375 0.000 0.978 242 A CB -0.137 18.716 19.000 -0.245 0.000 1.242 242 A HN 0.733 nan 8.150 nan 0.000 0.583 243 N N -1.126 117.478 118.700 -0.160 0.000 2.510 243 N HA -0.032 4.708 4.740 0.000 0.000 0.186 243 N C 0.587 176.149 175.510 0.087 0.000 1.051 243 N CA 1.089 54.100 53.050 -0.066 0.000 0.877 243 N CB -0.079 38.420 38.487 0.020 0.000 1.183 243 N HN 0.371 nan 8.380 nan 0.000 0.443 244 W N 0.352 121.648 121.300 -0.007 0.000 2.929 244 W HA -0.239 4.421 4.660 -0.000 0.000 0.272 244 W C 1.446 177.980 176.519 0.025 0.000 1.040 244 W CA 1.078 58.425 57.345 0.002 0.000 0.569 244 W CB -2.442 27.008 29.460 -0.017 0.000 2.058 244 W HN 0.069 nan 8.180 nan 0.000 1.477 245 T N -0.455 114.236 114.554 0.228 0.000 2.803 245 T HA -0.184 4.166 4.350 0.000 0.000 0.269 245 T C 1.005 175.794 174.700 0.150 0.000 1.052 245 T CA 1.868 64.058 62.100 0.150 0.000 1.136 245 T CB -0.309 68.616 68.868 0.096 0.000 0.864 245 T HN 0.361 nan 8.240 nan 0.000 0.467 246 N N 0.759 119.557 118.700 0.164 0.000 2.610 246 N HA 0.135 4.875 4.740 0.000 0.000 0.309 246 N C 0.755 176.387 175.510 0.204 0.000 1.536 246 N CA -0.180 52.968 53.050 0.163 0.000 0.954 246 N CB 0.694 39.255 38.487 0.124 0.000 1.310 246 N HN 0.162 nan 8.380 nan 0.000 0.502 247 E N 0.864 121.195 120.200 0.219 0.000 2.097 247 E HA -0.281 4.069 4.350 0.000 0.000 0.196 247 E C 1.754 178.587 176.600 0.389 0.000 1.000 247 E CA 1.704 58.254 56.400 0.251 0.000 0.804 247 E CB -0.116 29.652 29.700 0.114 0.000 0.740 247 E HN 0.416 nan 8.360 nan 0.000 0.454 248 H N 0.283 119.505 119.070 0.254 0.000 2.319 248 H HA -0.150 4.407 4.556 0.000 0.000 0.297 248 H C 1.684 177.141 175.328 0.216 0.000 1.097 248 H CA 2.238 58.453 56.048 0.278 0.000 1.285 248 H CB -0.709 29.177 29.762 0.206 0.000 1.368 248 H HN 0.341 nan 8.280 nan 0.000 0.495 249 D N -0.535 119.928 120.400 0.104 0.000 2.084 249 D HA -0.120 4.520 4.640 0.000 0.000 0.196 249 D C 1.764 178.090 176.300 0.045 0.000 0.985 249 D CA 1.483 55.460 54.000 -0.038 0.000 0.826 249 D CB -0.140 40.654 40.800 -0.009 0.000 0.978 249 D HN 0.459 nan 8.370 nan 0.000 0.456 250 D N -0.173 120.321 120.400 0.157 0.000 2.123 250 D HA -0.201 4.439 4.640 0.000 0.000 0.196 250 D C 1.924 178.339 176.300 0.191 0.000 0.992 250 D CA 0.665 54.793 54.000 0.214 0.000 0.833 250 D CB -0.547 40.443 40.800 0.317 0.000 0.954 250 D HN 0.301 nan 8.370 nan 0.000 0.455 251 F N 2.197 122.182 119.950 0.058 0.000 2.060 251 F HA -0.213 4.315 4.527 0.000 0.000 0.295 251 F C 2.577 178.195 175.800 -0.302 0.000 1.120 251 F CA 1.592 59.425 58.000 -0.278 0.000 1.205 251 F CB -0.559 38.250 39.000 -0.318 0.000 0.986 251 F HN -0.250 nan 8.300 nan 0.000 0.470 252 K N 0.785 121.033 120.400 -0.254 0.000 2.127 252 K HA -0.241 4.079 4.320 0.000 0.000 0.208 252 K C 2.466 178.865 176.600 -0.335 0.000 1.047 252 K CA 2.014 58.103 56.287 -0.330 0.000 0.927 252 K CB -1.030 31.354 32.500 -0.194 0.000 0.716 252 K HN 0.582 nan 8.250 nan 0.000 0.450 253 K N -0.363 119.892 120.400 -0.242 0.000 2.031 253 K HA 0.266 4.586 4.320 0.000 0.000 0.205 253 K C 2.466 178.923 176.600 -0.239 0.000 1.049 253 K CA 1.441 57.619 56.287 -0.181 0.000 0.939 253 K CB -1.318 31.131 32.500 -0.086 0.000 0.717 253 K HN 0.546 nan 8.250 nan 0.000 0.438 254 A N 1.202 123.817 122.820 -0.341 0.000 1.908 254 A HA -0.216 4.104 4.320 0.000 0.000 0.218 254 A C 2.203 179.526 177.584 -0.434 0.000 1.181 254 A CA 2.097 53.889 52.037 -0.407 0.000 0.627 254 A CB -0.473 18.062 19.000 -0.775 0.000 0.818 254 A HN 0.750 nan 8.150 nan 0.000 0.445 255 E N -0.577 119.244 120.200 -0.632 0.000 2.160 255 E HA -0.208 4.142 4.350 0.000 0.000 0.195 255 E C 1.980 178.410 176.600 -0.282 0.000 0.991 255 E CA 1.491 57.564 56.400 -0.545 0.000 0.810 255 E CB -0.206 29.010 29.700 -0.807 0.000 0.742 255 E HN 0.703 nan 8.360 nan 0.000 0.466 256 M N -0.082 119.374 119.600 -0.240 0.000 2.156 256 M HA -0.065 4.415 4.480 0.000 0.000 0.264 256 M C 2.357 178.601 176.300 -0.093 0.000 1.067 256 M CA 1.236 56.453 55.300 -0.139 0.000 1.131 256 M CB -0.163 32.364 32.600 -0.122 0.000 1.368 256 M HN 0.032 nan 8.290 nan 0.000 0.416 257 R N 0.248 120.688 120.500 -0.100 0.000 2.096 257 R HA -0.135 4.205 4.340 0.000 0.000 0.235 257 R C 2.220 178.504 176.300 -0.026 0.000 1.127 257 R CA 1.628 57.697 56.100 -0.052 0.000 0.968 257 R CB -0.620 29.653 30.300 -0.046 0.000 0.861 257 R HN 0.473 nan 8.270 nan 0.000 0.440 258 M N 1.046 120.619 119.600 -0.046 0.000 2.081 258 M HA -0.158 4.322 4.480 0.000 0.000 0.261 258 M C 1.811 178.148 176.300 0.061 0.000 1.075 258 M CA 1.801 57.108 55.300 0.012 0.000 1.133 258 M CB -0.225 32.362 32.600 -0.021 0.000 1.330 258 M HN -0.049 nan 8.290 nan 0.000 0.414 259 D N 0.406 120.826 120.400 0.033 0.000 2.133 259 D HA -0.268 4.373 4.640 0.000 0.000 0.192 259 D C 1.847 178.164 176.300 0.029 0.000 1.001 259 D CA 1.780 55.812 54.000 0.054 0.000 0.844 259 D CB -0.233 40.568 40.800 0.001 0.000 0.944 259 D HN 0.590 nan 8.370 nan 0.000 0.447 260 E N 0.452 120.652 120.200 0.001 0.000 2.072 260 E HA -0.173 4.177 4.350 0.000 0.000 0.191 260 E C 2.099 178.702 176.600 0.005 0.000 0.985 260 E CA 0.703 57.097 56.400 -0.010 0.000 0.801 260 E CB 0.024 29.713 29.700 -0.018 0.000 0.750 260 E HN 0.137 nan 8.360 nan 0.000 0.452 261 K N 0.006 120.425 120.400 0.032 0.000 2.097 261 K HA -0.224 4.096 4.320 0.000 0.000 0.206 261 K C 2.273 178.914 176.600 0.069 0.000 1.049 261 K CA 1.517 57.831 56.287 0.045 0.000 0.933 261 K CB -0.314 32.221 32.500 0.059 0.000 0.717 261 K HN 0.309 nan 8.250 nan 0.000 0.442 262 H N 0.141 119.191 119.070 -0.033 0.000 2.321 262 H HA -0.099 4.457 4.556 0.000 0.000 0.300 262 H C 2.165 177.436 175.328 -0.094 0.000 1.087 262 H CA 1.550 57.551 56.048 -0.078 0.000 1.319 262 H CB 0.253 29.894 29.762 -0.201 0.000 1.379 262 H HN 0.129 nan 8.280 nan 0.000 0.501 263 R N 0.332 120.725 120.500 -0.179 0.000 2.127 263 R HA -0.133 4.207 4.340 0.000 0.000 0.238 263 R C 2.759 178.971 176.300 -0.146 0.000 1.134 263 R CA 1.468 57.441 56.100 -0.212 0.000 0.975 263 R CB 0.143 30.373 30.300 -0.118 0.000 0.865 263 R HN 0.034 nan 8.270 nan 0.000 0.447 264 K N 0.322 120.672 120.400 -0.084 0.000 2.057 264 K HA -0.094 4.227 4.320 0.000 0.000 0.207 264 K C 1.922 178.492 176.600 -0.051 0.000 1.049 264 K CA 1.569 57.828 56.287 -0.047 0.000 0.931 264 K CB -0.100 32.390 32.500 -0.016 0.000 0.714 264 K HN 0.355 nan 8.250 nan 0.000 0.440 265 K N -0.066 120.297 120.400 -0.063 0.000 2.025 265 K HA -0.016 4.304 4.320 0.000 0.000 0.207 265 K C 2.173 178.725 176.600 -0.079 0.000 1.049 265 K CA 1.401 57.661 56.287 -0.044 0.000 0.933 265 K CB -0.394 32.105 32.500 -0.002 0.000 0.714 265 K HN 0.041 nan 8.250 nan 0.000 0.438 266 V N 2.450 122.247 119.914 -0.194 0.000 2.287 266 V HA -0.284 3.836 4.120 0.000 0.000 0.248 266 V C 1.737 177.786 176.094 -0.075 0.000 1.053 266 V CA 1.980 64.176 62.300 -0.174 0.000 1.027 266 V CB -0.498 31.147 31.823 -0.297 0.000 0.646 266 V HN 0.290 nan 8.190 nan 0.000 0.447 267 D N -0.066 120.288 120.400 -0.076 0.000 2.116 267 D HA -0.218 4.422 4.640 0.000 0.000 0.193 267 D C 2.165 178.469 176.300 0.007 0.000 0.998 267 D CA 1.719 55.702 54.000 -0.030 0.000 0.836 267 D CB -0.326 40.455 40.800 -0.032 0.000 0.951 267 D HN 0.453 nan 8.370 nan 0.000 0.449 268 K N 0.820 121.223 120.400 0.006 0.000 2.074 268 K HA -0.144 4.176 4.320 0.000 0.000 0.209 268 K C 1.999 178.636 176.600 0.061 0.000 1.048 268 K CA 1.028 57.332 56.287 0.029 0.000 0.926 268 K CB -0.036 32.479 32.500 0.024 0.000 0.713 268 K HN -0.028 nan 8.250 nan 0.000 0.444 269 V N 1.329 121.286 119.914 0.072 0.000 2.283 269 V HA -0.249 3.871 4.120 0.000 0.000 0.243 269 V C 2.494 178.706 176.094 0.197 0.000 1.039 269 V CA 1.508 63.893 62.300 0.142 0.000 1.016 269 V CB -0.340 31.573 31.823 0.149 0.000 0.650 269 V HN 0.391 nan 8.190 nan 0.000 0.449 270 M N 0.222 119.915 119.600 0.155 0.000 2.202 270 M HA -0.167 4.313 4.480 0.000 0.000 0.262 270 M C 2.358 178.760 176.300 0.170 0.000 1.063 270 M CA 1.981 57.375 55.300 0.157 0.000 1.097 270 M CB -1.308 31.330 32.600 0.063 0.000 1.382 270 M HN 0.442 nan 8.290 nan 0.000 0.413 271 K N 0.558 121.026 120.400 0.114 0.000 2.062 271 K HA -0.115 4.205 4.320 0.000 0.000 0.205 271 K C 1.693 178.349 176.600 0.093 0.000 1.051 271 K CA 1.523 57.864 56.287 0.091 0.000 0.941 271 K CB -0.362 32.171 32.500 0.056 0.000 0.719 271 K HN 0.608 nan 8.250 nan 0.000 0.440 272 E N -1.072 119.190 120.200 0.103 0.000 2.085 272 E HA -0.222 4.128 4.350 0.000 0.000 0.194 272 E C 1.910 178.545 176.600 0.060 0.000 0.994 272 E CA 1.735 58.186 56.400 0.084 0.000 0.801 272 E CB -0.389 29.375 29.700 0.108 0.000 0.743 272 E HN 0.670 nan 8.360 nan 0.000 0.453 273 W N 1.524 122.764 121.300 -0.101 0.000 2.338 273 W HA -0.152 4.508 4.660 -0.000 0.000 0.304 273 W C 2.332 178.745 176.519 -0.178 0.000 1.212 273 W CA 2.181 59.364 57.345 -0.271 0.000 1.264 273 W CB -0.643 28.508 29.460 -0.515 0.000 1.142 273 W HN 0.048 nan 8.180 nan 0.000 0.512 274 G N 0.037 108.878 108.800 0.068 0.000 2.459 274 G HA2 -0.311 3.649 3.960 0.000 0.000 0.217 274 G HA3 -0.311 3.649 3.960 0.000 0.000 0.217 274 G C 1.201 176.027 174.900 -0.123 0.000 1.183 274 G CA 1.441 46.526 45.100 -0.025 0.000 0.776 274 G HN 0.232 nan 8.290 nan 0.000 0.552 275 D N 0.551 120.915 120.400 -0.060 0.000 2.117 275 D HA -0.070 4.570 4.640 0.000 0.000 0.197 275 D C 2.651 178.913 176.300 -0.064 0.000 0.987 275 D CA 0.472 54.445 54.000 -0.044 0.000 0.829 275 D CB -0.391 40.405 40.800 -0.007 0.000 0.961 275 D HN 0.287 nan 8.370 nan 0.000 0.460 276 L N 0.478 121.639 121.223 -0.104 0.000 2.012 276 L HA -0.209 4.131 4.340 0.000 0.000 0.210 276 L C 2.483 179.283 176.870 -0.116 0.000 1.073 276 L CA 1.244 56.048 54.840 -0.060 0.000 0.748 276 L CB -0.247 41.689 42.059 -0.205 0.000 0.891 276 L HN -0.030 nan 8.230 nan 0.000 0.431 277 E N -0.441 119.485 120.200 -0.456 0.000 2.106 277 E HA -0.166 4.184 4.350 0.000 0.000 0.192 277 E C 1.994 178.502 176.600 -0.153 0.000 0.984 277 E CA 1.679 57.782 56.400 -0.494 0.000 0.806 277 E CB -0.049 28.990 29.700 -1.103 0.000 0.750 277 E HN 0.269 nan 8.360 nan 0.000 0.458 278 T N -0.459 114.018 114.554 -0.129 0.000 2.746 278 T HA -0.192 4.158 4.350 0.000 0.000 0.267 278 T C 1.959 176.648 174.700 -0.020 0.000 1.039 278 T CA 1.403 63.471 62.100 -0.053 0.000 1.142 278 T CB -0.331 68.508 68.868 -0.047 0.000 0.866 278 T HN 0.047 nan 8.240 nan 0.000 0.444 279 R N 0.050 120.547 120.500 -0.005 0.000 2.105 279 R HA -0.109 4.231 4.340 0.000 0.000 0.239 279 R C 2.143 178.438 176.300 -0.009 0.000 1.135 279 R CA 1.605 57.685 56.100 -0.034 0.000 0.967 279 R CB -1.354 28.911 30.300 -0.059 0.000 0.861 279 R HN 0.786 nan 8.270 nan 0.000 0.442 280 Y N 1.563 121.879 120.300 0.026 0.000 2.181 280 Y HA -0.080 4.470 4.550 0.000 0.000 0.288 280 Y C 2.047 177.939 175.900 -0.013 0.000 1.146 280 Y CA 2.032 60.169 58.100 0.063 0.000 1.164 280 Y CB -0.421 38.091 38.460 0.087 0.000 0.982 280 Y HN 0.254 nan 8.280 nan 0.000 0.515 281 N N 0.718 119.398 118.700 -0.032 0.000 2.223 281 N HA -0.152 4.588 4.740 0.000 0.000 0.185 281 N C 1.525 176.928 175.510 -0.178 0.000 1.016 281 N CA 1.683 54.658 53.050 -0.126 0.000 0.863 281 N CB -0.191 38.292 38.487 -0.007 0.000 0.983 281 N HN 0.645 nan 8.380 nan 0.000 0.429 282 E N 0.611 120.724 120.200 -0.145 0.000 2.016 282 E HA -0.108 4.242 4.350 0.000 0.000 0.190 282 E C 1.456 177.955 176.600 -0.169 0.000 0.985 282 E CA 0.730 57.050 56.400 -0.133 0.000 0.802 282 E CB -0.147 29.488 29.700 -0.108 0.000 0.762 282 E HN 0.142 nan 8.360 nan 0.000 0.448 283 Q N 1.022 120.700 119.800 -0.203 0.000 2.515 283 Q HA -0.028 4.312 4.340 0.000 0.000 0.212 283 Q C 1.406 177.257 176.000 -0.248 0.000 0.970 283 Q CA 0.511 56.192 55.803 -0.203 0.000 0.941 283 Q CB 0.089 28.699 28.738 -0.212 0.000 0.998 283 Q HN 0.126 nan 8.270 nan 0.000 0.518 284 K N -0.323 119.861 120.400 -0.360 0.000 2.001 284 K HA -0.253 4.067 4.320 0.000 0.000 0.223 284 K C 1.740 178.208 176.600 -0.219 0.000 1.055 284 K CA 1.722 57.754 56.287 -0.425 0.000 0.965 284 K CB -0.272 31.974 32.500 -0.423 0.000 0.730 284 K HN 0.277 nan 8.250 nan 0.000 0.449 285 A N 0.616 123.341 122.820 -0.158 0.000 2.067 285 A HA -0.088 4.233 4.320 0.000 0.000 0.217 285 A C 1.859 179.393 177.584 -0.083 0.000 1.156 285 A CA 1.139 53.116 52.037 -0.099 0.000 0.683 285 A CB -0.096 18.857 19.000 -0.078 0.000 0.808 285 A HN 0.221 nan 8.150 nan 0.000 0.455 286 K N -0.834 119.508 120.400 -0.096 0.000 2.021 286 K HA -0.072 4.248 4.320 0.000 0.000 0.205 286 K C 0.343 176.900 176.600 -0.072 0.000 1.047 286 K CA 1.341 57.580 56.287 -0.080 0.000 0.943 286 K CB 0.095 32.542 32.500 -0.089 0.000 0.725 286 K HN 0.276 nan 8.250 nan 0.000 0.439 287 D N -0.144 120.205 120.400 -0.085 0.000 2.980 287 D HA 0.124 4.764 4.640 0.000 0.000 0.333 287 D C -1.947 174.322 176.300 -0.051 0.000 1.356 287 D CA -2.059 51.903 54.000 -0.064 0.000 0.847 287 D CB 0.474 41.231 40.800 -0.071 0.000 1.122 287 D HN -0.073 nan 8.370 nan 0.000 0.475 288 P HA -0.327 nan 4.420 nan 0.000 0.222 288 P C 1.367 178.676 177.300 0.015 0.000 1.155 288 P CA 2.271 65.353 63.100 -0.030 0.000 0.890 288 P CB 0.243 31.929 31.700 -0.023 0.000 0.790 289 K N -0.033 120.375 120.400 0.013 0.000 1.991 289 K HA 0.021 4.342 4.320 0.000 0.000 0.207 289 K C 2.648 179.277 176.600 0.048 0.000 1.045 289 K CA 1.740 58.046 56.287 0.031 0.000 0.937 289 K CB -2.010 30.501 32.500 0.018 0.000 0.720 289 K HN 0.306 nan 8.250 nan 0.000 0.438 290 G N 0.632 109.450 108.800 0.030 0.000 2.422 290 G HA2 0.050 4.010 3.960 0.000 0.000 0.218 290 G HA3 0.050 4.010 3.960 0.000 0.000 0.218 290 G C 2.000 176.950 174.900 0.084 0.000 1.146 290 G CA 1.634 46.758 45.100 0.041 0.000 0.769 290 G HN 0.787 nan 8.290 nan 0.000 0.547 291 A N 0.857 123.713 122.820 0.059 0.000 1.851 291 A HA -0.066 4.254 4.320 0.000 0.000 0.216 291 A C 2.231 180.009 177.584 0.323 0.000 1.195 291 A CA 1.976 54.085 52.037 0.120 0.000 0.622 291 A CB -0.453 18.522 19.000 -0.043 0.000 0.831 291 A HN 0.272 nan 8.150 nan 0.000 0.444 292 E N -0.303 120.051 120.200 0.257 0.000 2.085 292 E HA -0.187 4.163 4.350 0.000 0.000 0.194 292 E C 2.214 178.927 176.600 0.188 0.000 0.994 292 E CA 1.561 58.126 56.400 0.275 0.000 0.801 292 E CB -0.381 29.425 29.700 0.176 0.000 0.743 292 E HN 0.531 nan 8.360 nan 0.000 0.453 293 K N 0.443 120.939 120.400 0.159 0.000 2.063 293 K HA -0.177 4.143 4.320 0.000 0.000 0.208 293 K C 2.061 178.750 176.600 0.149 0.000 1.048 293 K CA 1.238 57.599 56.287 0.123 0.000 0.928 293 K CB -0.974 31.591 32.500 0.108 0.000 0.713 293 K HN 0.241 nan 8.250 nan 0.000 0.442 294 F N 1.480 121.462 119.950 0.054 0.000 2.091 294 F HA -0.104 4.423 4.527 0.000 0.000 0.299 294 F C 2.343 178.155 175.800 0.020 0.000 1.103 294 F CA 2.280 60.307 58.000 0.045 0.000 1.228 294 F CB -0.401 38.640 39.000 0.068 0.000 0.984 294 F HN 0.142 nan 8.300 nan 0.000 0.477 295 K N -0.298 120.098 120.400 -0.007 0.000 1.991 295 K HA -0.182 4.138 4.320 0.000 0.000 0.212 295 K C 2.456 178.932 176.600 -0.207 0.000 1.049 295 K CA 1.683 57.818 56.287 -0.254 0.000 0.932 295 K CB -0.588 31.707 32.500 -0.341 0.000 0.717 295 K HN 0.235 nan 8.250 nan 0.000 0.441 296 S N 0.279 115.924 115.700 -0.091 0.000 2.359 296 S HA -0.297 4.173 4.470 0.000 0.000 0.222 296 S C 2.411 176.969 174.600 -0.069 0.000 1.038 296 S CA 2.185 60.352 58.200 -0.056 0.000 1.051 296 S CB -0.550 62.644 63.200 -0.011 0.000 0.944 296 S HN 0.573 nan 8.310 nan 0.000 0.433 297 Q N 0.980 120.734 119.800 -0.076 0.000 1.985 297 Q HA -0.155 4.185 4.340 0.000 0.000 0.207 297 Q C 2.097 178.023 176.000 -0.124 0.000 0.996 297 Q CA 2.211 57.969 55.803 -0.076 0.000 0.851 297 Q CB -1.089 27.619 28.738 -0.049 0.000 0.921 297 Q HN 0.491 nan 8.270 nan 0.000 0.418 298 M N 1.170 120.598 119.600 -0.286 0.000 2.202 298 M HA -0.120 4.360 4.480 0.000 0.000 0.262 298 M C 1.693 177.949 176.300 -0.073 0.000 1.063 298 M CA 1.205 56.334 55.300 -0.285 0.000 1.097 298 M CB -1.273 30.943 32.600 -0.639 0.000 1.382 298 M HN 0.523 nan 8.290 nan 0.000 0.413 299 N N 0.708 119.380 118.700 -0.046 0.000 2.058 299 N HA -0.063 4.677 4.740 0.000 0.000 0.191 299 N C 1.781 177.368 175.510 0.128 0.000 1.037 299 N CA 1.786 54.906 53.050 0.117 0.000 0.848 299 N CB -0.387 38.143 38.487 0.072 0.000 1.021 299 N HN 0.353 nan 8.380 nan 0.000 0.422 300 A N 1.552 124.398 122.820 0.044 0.000 1.881 300 A HA -0.274 4.046 4.320 0.000 0.000 0.219 300 A C 2.586 180.196 177.584 0.044 0.000 1.215 300 A CA 2.234 54.289 52.037 0.030 0.000 0.648 300 A CB -1.019 17.986 19.000 0.009 0.000 0.832 300 A HN 0.249 nan 8.150 nan 0.000 0.455 301 R N -2.002 118.528 120.500 0.050 0.000 2.097 301 R HA -0.156 4.184 4.340 0.000 0.000 0.236 301 R C 2.079 178.452 176.300 0.122 0.000 1.135 301 R CA 1.768 57.908 56.100 0.067 0.000 0.934 301 R CB -1.775 28.558 30.300 0.056 0.000 0.846 301 R HN 0.788 nan 8.270 nan 0.000 0.431 302 F N 1.744 121.709 119.950 0.025 0.000 2.069 302 F HA -0.196 4.331 4.527 0.000 0.000 0.298 302 F C 2.923 178.741 175.800 0.030 0.000 1.113 302 F CA 2.477 60.516 58.000 0.066 0.000 1.214 302 F CB -1.239 37.867 39.000 0.176 0.000 0.978 302 F HN 0.309 nan 8.300 nan 0.000 0.474 303 Q N 0.852 120.602 119.800 -0.084 0.000 2.045 303 Q HA -0.287 4.053 4.340 0.000 0.000 0.206 303 Q C 2.319 178.197 176.000 -0.203 0.000 0.991 303 Q CA 2.511 58.179 55.803 -0.225 0.000 0.851 303 Q CB -1.210 27.492 28.738 -0.060 0.000 0.911 303 Q HN 0.631 nan 8.270 nan 0.000 0.418 304 K N -0.578 119.767 120.400 -0.092 0.000 2.009 304 K HA -0.113 4.207 4.320 0.000 0.000 0.210 304 K C 2.522 179.073 176.600 -0.081 0.000 1.049 304 K CA 1.810 58.056 56.287 -0.068 0.000 0.929 304 K CB -0.379 32.106 32.500 -0.025 0.000 0.714 304 K HN 0.553 nan 8.250 nan 0.000 0.440 305 T N 1.026 115.538 114.554 -0.071 0.000 2.720 305 T HA -0.137 4.213 4.350 0.000 0.000 0.268 305 T C 1.918 176.553 174.700 -0.109 0.000 1.037 305 T CA 1.331 63.400 62.100 -0.052 0.000 1.144 305 T CB -0.211 68.666 68.868 0.015 0.000 0.864 305 T HN -0.043 nan 8.240 nan 0.000 0.444 306 V N 1.314 121.075 119.914 -0.256 0.000 2.214 306 V HA -0.217 3.903 4.120 0.000 0.000 0.245 306 V C 2.662 178.670 176.094 -0.144 0.000 1.047 306 V CA 2.128 64.264 62.300 -0.273 0.000 0.998 306 V CB -1.113 30.411 31.823 -0.497 0.000 0.633 306 V HN 0.429 nan 8.190 nan 0.000 0.446 307 S N -0.228 115.385 115.700 -0.145 0.000 2.393 307 S HA -0.329 4.141 4.470 0.000 0.000 0.234 307 S C 2.240 176.813 174.600 -0.046 0.000 1.064 307 S CA 2.109 60.259 58.200 -0.083 0.000 1.088 307 S CB -0.616 62.538 63.200 -0.076 0.000 0.939 307 S HN 0.615 nan 8.310 nan 0.000 0.448 308 S N 0.866 116.540 115.700 -0.043 0.000 2.359 308 S HA -0.106 4.364 4.470 0.000 0.000 0.223 308 S C 1.792 176.394 174.600 0.004 0.000 1.039 308 S CA 1.427 59.617 58.200 -0.017 0.000 1.042 308 S CB -0.524 62.669 63.200 -0.012 0.000 0.915 308 S HN 0.457 nan 8.310 nan 0.000 0.439 309 L N 1.106 122.339 121.223 0.017 0.000 2.017 309 L HA -0.136 4.204 4.340 0.000 0.000 0.208 309 L C 2.782 179.709 176.870 0.095 0.000 1.073 309 L CA 2.065 56.952 54.840 0.077 0.000 0.745 309 L CB -0.632 41.489 42.059 0.103 0.000 0.894 309 L HN 0.544 nan 8.230 nan 0.000 0.432 310 E N 0.235 120.471 120.200 0.061 0.000 2.130 310 E HA -0.286 4.064 4.350 0.000 0.000 0.196 310 E C 1.929 178.540 176.600 0.018 0.000 0.998 310 E CA 1.579 58.010 56.400 0.052 0.000 0.806 310 E CB 0.053 29.760 29.700 0.012 0.000 0.738 310 E HN 0.505 nan 8.360 nan 0.000 0.459 311 E N 0.313 120.514 120.200 0.000 0.000 2.028 311 E HA -0.212 4.138 4.350 0.000 0.000 0.191 311 E C 2.107 178.692 176.600 -0.025 0.000 0.988 311 E CA 1.145 57.535 56.400 -0.017 0.000 0.799 311 E CB -0.076 29.614 29.700 -0.016 0.000 0.755 311 E HN 0.315 nan 8.360 nan 0.000 0.447 312 E N 0.289 120.483 120.200 -0.009 0.000 2.049 312 E HA -0.290 4.060 4.350 0.000 0.000 0.198 312 E C 2.162 178.734 176.600 -0.046 0.000 1.007 312 E CA 1.344 57.736 56.400 -0.013 0.000 0.809 312 E CB -0.190 29.520 29.700 0.018 0.000 0.749 312 E HN 0.367 nan 8.360 nan 0.000 0.450 313 H N -0.207 118.743 119.070 -0.199 0.000 2.387 313 H HA -0.126 4.430 4.556 0.000 0.000 0.299 313 H C 2.216 177.424 175.328 -0.200 0.000 1.099 313 H CA 1.832 57.673 56.048 -0.344 0.000 1.315 313 H CB 0.242 29.500 29.762 -0.838 0.000 1.380 313 H HN -0.017 nan 8.280 nan 0.000 0.513 314 K N 1.126 121.400 120.400 -0.211 0.000 2.062 314 K HA -0.056 4.265 4.320 0.000 0.000 0.205 314 K C 2.381 178.886 176.600 -0.158 0.000 1.051 314 K CA 1.058 57.224 56.287 -0.202 0.000 0.941 314 K CB -0.391 32.052 32.500 -0.094 0.000 0.719 314 K HN 0.397 nan 8.250 nan 0.000 0.440 315 R N 0.356 120.791 120.500 -0.109 0.000 2.070 315 R HA 0.009 4.349 4.340 0.000 0.000 0.233 315 R C 2.402 178.655 176.300 -0.078 0.000 1.137 315 R CA 2.337 58.393 56.100 -0.075 0.000 0.945 315 R CB -0.622 29.648 30.300 -0.050 0.000 0.845 315 R HN 0.458 nan 8.270 nan 0.000 0.430 316 M N 0.103 119.649 119.600 -0.090 0.000 2.213 316 M HA -0.165 4.315 4.480 0.000 0.000 0.263 316 M C 2.592 178.851 176.300 -0.068 0.000 1.062 316 M CA 1.755 57.022 55.300 -0.056 0.000 1.105 316 M CB -0.290 32.289 32.600 -0.036 0.000 1.385 316 M HN 0.061 nan 8.290 nan 0.000 0.417 317 R N 0.869 121.250 120.500 -0.198 0.000 2.075 317 R HA -0.077 4.263 4.340 0.000 0.000 0.232 317 R C 1.906 178.170 176.300 -0.059 0.000 1.126 317 R CA 1.625 57.606 56.100 -0.199 0.000 0.963 317 R CB -0.563 29.507 30.300 -0.384 0.000 0.858 317 R HN 0.499 nan 8.270 nan 0.000 0.435 318 K N 0.203 120.566 120.400 -0.060 0.000 2.025 318 K HA -0.148 4.173 4.320 0.000 0.000 0.207 318 K C 2.415 179.038 176.600 0.039 0.000 1.049 318 K CA 1.864 58.141 56.287 -0.017 0.000 0.933 318 K CB -0.343 32.136 32.500 -0.034 0.000 0.714 318 K HN 0.524 nan 8.250 nan 0.000 0.438 319 E N 1.414 121.644 120.200 0.050 0.000 2.049 319 E HA -0.239 4.111 4.350 0.000 0.000 0.198 319 E C 2.018 178.774 176.600 0.260 0.000 1.007 319 E CA 1.263 57.729 56.400 0.110 0.000 0.809 319 E CB -0.116 29.618 29.700 0.056 0.000 0.749 319 E HN 0.270 nan 8.360 nan 0.000 0.450 320 I N 0.552 121.303 120.570 0.302 0.000 2.454 320 I HA -0.252 3.918 4.170 0.000 0.000 0.254 320 I C 1.916 178.213 176.117 0.299 0.000 1.156 320 I CA 1.334 62.851 61.300 0.362 0.000 1.433 320 I CB -0.024 38.088 38.000 0.187 0.000 1.082 320 I HN 0.253 nan 8.210 nan 0.000 0.432 321 E N 0.462 120.776 120.200 0.190 0.000 2.051 321 E HA -0.132 4.218 4.350 0.000 0.000 0.189 321 E C 2.287 178.908 176.600 0.034 0.000 0.979 321 E CA 0.976 57.429 56.400 0.088 0.000 0.803 321 E CB -0.171 29.565 29.700 0.060 0.000 0.761 321 E HN 0.528 nan 8.360 nan 0.000 0.451 322 A N 1.332 124.181 122.820 0.049 0.000 1.873 322 A HA -0.206 4.114 4.320 0.000 0.000 0.218 322 A C 2.541 180.136 177.584 0.018 0.000 1.193 322 A CA 1.656 53.705 52.037 0.020 0.000 0.629 322 A CB -0.973 18.048 19.000 0.035 0.000 0.826 322 A HN 0.114 nan 8.150 nan 0.000 0.447 323 V N -0.401 119.575 119.914 0.103 0.000 2.233 323 V HA -0.329 3.791 4.120 0.000 0.000 0.247 323 V C 2.471 178.533 176.094 -0.053 0.000 1.050 323 V CA 2.700 65.052 62.300 0.086 0.000 1.010 323 V CB -1.198 30.806 31.823 0.302 0.000 0.637 323 V HN 0.849 nan 8.190 nan 0.000 0.444 324 H N 1.190 120.173 119.070 -0.145 0.000 2.265 324 H HA -0.208 4.348 4.556 0.000 0.000 0.293 324 H C 2.330 177.451 175.328 -0.345 0.000 1.089 324 H CA 3.182 59.003 56.048 -0.378 0.000 1.244 324 H CB -0.531 28.648 29.762 -0.971 0.000 1.355 324 H HN 0.469 nan 8.280 nan 0.000 0.485 325 E N 0.347 120.348 120.200 -0.331 0.000 2.130 325 E HA -0.220 4.131 4.350 0.000 0.000 0.196 325 E C 2.288 178.730 176.600 -0.265 0.000 0.998 325 E CA 1.599 57.815 56.400 -0.307 0.000 0.806 325 E CB -1.019 28.593 29.700 -0.148 0.000 0.738 325 E HN 0.704 nan 8.360 nan 0.000 0.459 326 E N -0.351 119.719 120.200 -0.217 0.000 2.051 326 E HA -0.143 4.207 4.350 0.000 0.000 0.192 326 E C 2.388 178.806 176.600 -0.302 0.000 0.991 326 E CA 1.124 57.409 56.400 -0.191 0.000 0.799 326 E CB -0.312 29.309 29.700 -0.131 0.000 0.748 326 E HN 0.735 nan 8.360 nan 0.000 0.449 327 R N -0.070 120.123 120.500 -0.512 0.000 2.070 327 R HA -0.083 4.257 4.340 0.000 0.000 0.233 327 R C 2.612 178.667 176.300 -0.409 0.000 1.137 327 R CA 1.587 57.255 56.100 -0.719 0.000 0.945 327 R CB -0.793 28.830 30.300 -1.128 0.000 0.845 327 R HN 0.221 nan 8.270 nan 0.000 0.430 328 V N 1.237 120.874 119.914 -0.462 0.000 2.324 328 V HA -0.308 3.812 4.120 0.000 0.000 0.250 328 V C 2.287 178.208 176.094 -0.288 0.000 1.060 328 V CA 1.962 64.019 62.300 -0.405 0.000 1.042 328 V CB -0.567 30.917 31.823 -0.565 0.000 0.650 328 V HN 0.312 nan 8.190 nan 0.000 0.450 329 Q N -0.464 119.194 119.800 -0.236 0.000 2.124 329 Q HA -0.098 4.242 4.340 0.000 0.000 0.202 329 Q C 2.316 178.264 176.000 -0.086 0.000 0.977 329 Q CA 1.822 57.539 55.803 -0.144 0.000 0.850 329 Q CB -0.477 28.203 28.738 -0.095 0.000 0.901 329 Q HN 0.687 nan 8.270 nan 0.000 0.429 330 A N 0.075 122.857 122.820 -0.064 0.000 1.873 330 A HA -0.206 4.114 4.320 0.000 0.000 0.215 330 A C 2.472 180.082 177.584 0.043 0.000 1.186 330 A CA 2.371 54.427 52.037 0.032 0.000 0.616 330 A CB -1.185 17.905 19.000 0.149 0.000 0.823 330 A HN 0.471 nan 8.150 nan 0.000 0.442 331 M N -0.475 119.138 119.600 0.022 0.000 2.117 331 M HA 0.067 4.547 4.480 0.000 0.000 0.262 331 M C 2.438 178.727 176.300 -0.019 0.000 1.065 331 M CA 2.183 57.502 55.300 0.031 0.000 1.114 331 M CB -1.829 30.779 32.600 0.013 0.000 1.361 331 M HN 0.449 nan 8.290 nan 0.000 0.408 332 L N 0.226 121.401 121.223 -0.080 0.000 2.046 332 L HA -0.240 4.100 4.340 0.000 0.000 0.208 332 L C 2.641 179.485 176.870 -0.044 0.000 1.077 332 L CA 1.342 56.128 54.840 -0.090 0.000 0.747 332 L CB -0.814 41.153 42.059 -0.153 0.000 0.896 332 L HN 0.571 nan 8.230 nan 0.000 0.432 333 N N -0.105 118.579 118.700 -0.027 0.000 2.104 333 N HA -0.240 4.500 4.740 0.000 0.000 0.190 333 N C 1.736 177.256 175.510 0.018 0.000 1.024 333 N CA 1.323 54.373 53.050 -0.000 0.000 0.853 333 N CB -0.147 38.344 38.487 0.007 0.000 1.008 333 N HN 0.392 nan 8.380 nan 0.000 0.424 334 E N 1.185 121.398 120.200 0.022 0.000 2.049 334 E HA -0.206 4.144 4.350 0.000 0.000 0.198 334 E C 1.767 178.384 176.600 0.029 0.000 1.007 334 E CA 1.477 57.894 56.400 0.028 0.000 0.809 334 E CB 0.180 29.901 29.700 0.035 0.000 0.749 334 E HN 0.062 nan 8.360 nan 0.000 0.450 335 K N 0.432 120.845 120.400 0.021 0.000 2.074 335 K HA -0.173 4.147 4.320 0.000 0.000 0.209 335 K C 2.120 178.746 176.600 0.043 0.000 1.048 335 K CA 1.748 58.048 56.287 0.022 0.000 0.926 335 K CB -0.382 32.119 32.500 0.001 0.000 0.713 335 K HN 0.290 nan 8.250 nan 0.000 0.444 336 K N -0.187 120.237 120.400 0.041 0.000 2.026 336 K HA -0.115 4.205 4.320 0.000 0.000 0.208 336 K C 2.560 179.251 176.600 0.151 0.000 1.048 336 K CA 1.621 57.970 56.287 0.104 0.000 0.929 336 K CB -0.227 32.319 32.500 0.076 0.000 0.713 336 K HN 0.154 nan 8.250 nan 0.000 0.439 337 R N 1.172 121.727 120.500 0.092 0.000 2.088 337 R HA -0.183 4.157 4.340 0.000 0.000 0.232 337 R C 1.594 177.949 176.300 0.092 0.000 1.136 337 R CA 2.288 58.435 56.100 0.078 0.000 0.926 337 R CB -0.188 30.139 30.300 0.046 0.000 0.837 337 R HN 0.163 nan 8.270 nan 0.000 0.429 338 D N 0.091 120.535 120.400 0.074 0.000 2.144 338 D HA -0.105 4.535 4.640 0.000 0.000 0.200 338 D C 1.698 178.072 176.300 0.124 0.000 0.978 338 D CA 1.345 55.395 54.000 0.083 0.000 0.833 338 D CB -0.290 40.534 40.800 0.040 0.000 0.961 338 D HN 0.415 nan 8.370 nan 0.000 0.470 339 A N 0.407 123.298 122.820 0.118 0.000 1.972 339 A HA -0.143 4.177 4.320 0.000 0.000 0.219 339 A C 2.328 179.995 177.584 0.139 0.000 1.169 339 A CA 1.780 53.894 52.037 0.129 0.000 0.635 339 A CB -0.735 18.351 19.000 0.143 0.000 0.810 339 A HN 0.193 nan 8.150 nan 0.000 0.446 340 T N -1.442 113.191 114.554 0.131 0.000 2.737 340 T HA -0.110 4.240 4.350 0.000 0.000 0.265 340 T C 1.838 176.591 174.700 0.089 0.000 1.038 340 T CA 1.697 63.817 62.100 0.033 0.000 1.144 340 T CB -0.434 68.428 68.868 -0.010 0.000 0.866 340 T HN 0.811 nan 8.240 nan 0.000 0.434 341 H N 1.843 120.928 119.070 0.026 0.000 2.265 341 H HA -0.129 4.428 4.556 0.000 0.000 0.295 341 H C 1.944 177.280 175.328 0.014 0.000 1.084 341 H CA 2.191 58.246 56.048 0.011 0.000 1.261 341 H CB -0.408 29.359 29.762 0.009 0.000 1.360 341 H HN 0.182 nan 8.280 nan 0.000 0.487 342 D N -0.589 119.866 120.400 0.092 0.000 2.158 342 D HA -0.241 4.399 4.640 0.000 0.000 0.197 342 D C 2.029 178.319 176.300 -0.017 0.000 0.995 342 D CA 1.564 55.579 54.000 0.026 0.000 0.846 342 D CB -0.672 40.182 40.800 0.091 0.000 0.941 342 D HN 0.567 nan 8.370 nan 0.000 0.456 343 Y N 1.551 121.774 120.300 -0.130 0.000 2.109 343 Y HA -0.187 4.363 4.550 0.000 0.000 0.285 343 Y C 2.559 178.340 175.900 -0.198 0.000 1.131 343 Y CA 1.344 59.345 58.100 -0.166 0.000 1.121 343 Y CB 0.117 38.459 38.460 -0.195 0.000 0.987 343 Y HN -0.205 nan 8.280 nan 0.000 0.495 344 R N 0.237 120.553 120.500 -0.306 0.000 2.096 344 R HA -0.217 4.123 4.340 0.000 0.000 0.235 344 R C 2.324 178.410 176.300 -0.357 0.000 1.127 344 R CA 1.759 57.609 56.100 -0.417 0.000 0.968 344 R CB -0.495 29.659 30.300 -0.243 0.000 0.861 344 R HN 0.565 nan 8.270 nan 0.000 0.440 345 Q N 0.067 119.663 119.800 -0.340 0.000 2.046 345 Q HA -0.104 4.237 4.340 0.000 0.000 0.200 345 Q C 2.124 177.991 176.000 -0.222 0.000 0.975 345 Q CA 1.509 57.142 55.803 -0.283 0.000 0.836 345 Q CB -0.077 28.460 28.738 -0.334 0.000 0.896 345 Q HN 0.355 nan 8.270 nan 0.000 0.428 346 A N 0.623 123.311 122.820 -0.221 0.000 1.917 346 A HA -0.225 4.095 4.320 0.000 0.000 0.219 346 A C 1.986 179.413 177.584 -0.262 0.000 1.182 346 A CA 1.360 53.286 52.037 -0.184 0.000 0.633 346 A CB -0.737 18.177 19.000 -0.143 0.000 0.819 346 A HN 0.408 nan 8.150 nan 0.000 0.448 347 L N -1.290 119.680 121.223 -0.421 0.000 2.023 347 L HA -0.124 4.217 4.340 0.000 0.000 0.205 347 L C 3.161 179.824 176.870 -0.345 0.000 1.073 347 L CA 0.958 55.470 54.840 -0.548 0.000 0.745 347 L CB -0.581 41.064 42.059 -0.690 0.000 0.900 347 L HN 0.438 nan 8.230 nan 0.000 0.435 348 A N -0.470 122.221 122.820 -0.214 0.000 1.883 348 A HA -0.249 4.072 4.320 0.000 0.000 0.217 348 A C 2.292 179.848 177.584 -0.048 0.000 1.186 348 A CA 2.547 54.536 52.037 -0.080 0.000 0.624 348 A CB -1.106 17.845 19.000 -0.082 0.000 0.822 348 A HN 0.391 nan 8.150 nan 0.000 0.444 349 T N -1.593 112.918 114.554 -0.072 0.000 2.897 349 T HA -0.146 4.205 4.350 0.000 0.000 0.271 349 T C 1.740 176.429 174.700 -0.018 0.000 1.084 349 T CA 1.839 63.915 62.100 -0.039 0.000 1.123 349 T CB -0.362 68.482 68.868 -0.040 0.000 0.865 349 T HN 0.762 nan 8.240 nan 0.000 0.496 350 H N 0.320 119.303 119.070 -0.144 0.000 2.403 350 H HA 0.121 4.677 4.556 0.000 0.000 0.298 350 H C 2.115 177.454 175.328 0.017 0.000 1.059 350 H CA 0.804 56.773 56.048 -0.132 0.000 1.363 350 H CB -0.481 29.077 29.762 -0.340 0.000 1.410 350 H HN 0.056 nan 8.280 nan 0.000 0.528 351 V N 0.947 120.938 119.914 0.129 0.000 2.277 351 V HA -0.416 3.704 4.120 0.000 0.000 0.253 351 V C 1.504 177.620 176.094 0.036 0.000 1.067 351 V CA 2.558 65.013 62.300 0.259 0.000 1.047 351 V CB -0.504 31.459 31.823 0.233 0.000 0.649 351 V HN 0.643 nan 8.190 nan 0.000 0.447 352 N N 0.157 118.848 118.700 -0.016 0.000 2.143 352 N HA -0.013 4.727 4.740 0.000 0.000 0.190 352 N C 0.480 175.935 175.510 -0.092 0.000 1.058 352 N CA 0.735 53.760 53.050 -0.041 0.000 0.860 352 N CB -0.136 38.335 38.487 -0.027 0.000 1.044 352 N HN 0.379 nan 8.380 nan 0.000 0.445 353 K N 0.949 121.289 120.400 -0.100 0.000 2.259 353 K HA 0.383 4.703 4.320 0.000 0.000 0.252 353 K C -3.013 173.496 176.600 -0.151 0.000 0.936 353 K CA -2.192 54.027 56.287 -0.113 0.000 0.810 353 K CB 1.514 33.981 32.500 -0.055 0.000 1.143 353 K HN -0.149 nan 8.250 nan 0.000 0.427 354 P HA -0.088 nan 4.420 nan 0.000 0.191 354 P C -0.161 177.241 177.300 0.170 0.000 0.942 354 P CA 0.555 63.640 63.100 -0.025 0.000 1.312 354 P CB -0.436 31.282 31.700 0.029 0.000 1.452 355 N N 2.728 121.643 118.700 0.358 0.000 2.421 355 N HA -0.062 4.678 4.740 0.000 0.000 0.201 355 N C 1.224 176.813 175.510 0.131 0.000 1.198 355 N CA 0.057 53.218 53.050 0.184 0.000 0.838 355 N CB -0.171 38.375 38.487 0.099 0.000 1.011 355 N HN 0.261 nan 8.380 nan 0.000 0.463 356 K N -0.186 120.319 120.400 0.175 0.000 2.184 356 K HA -0.398 3.922 4.320 0.000 0.000 0.216 356 K C 1.766 178.383 176.600 0.028 0.000 0.756 356 K CA 2.164 58.486 56.287 0.058 0.000 0.992 356 K CB -1.320 31.244 32.500 0.108 0.000 0.669 356 K HN 0.301 nan 8.250 nan 0.000 0.758 357 H N 0.873 119.931 119.070 -0.020 0.000 2.319 357 H HA -0.146 4.410 4.556 0.000 0.000 0.297 357 H C 2.257 177.562 175.328 -0.038 0.000 1.097 357 H CA 2.510 58.541 56.048 -0.029 0.000 1.285 357 H CB -0.437 29.314 29.762 -0.020 0.000 1.368 357 H HN 0.512 nan 8.280 nan 0.000 0.495 358 S N -0.450 115.344 115.700 0.156 0.000 2.383 358 S HA -0.114 4.356 4.470 0.000 0.000 0.229 358 S C 2.485 177.040 174.600 -0.075 0.000 1.030 358 S CA 1.321 59.552 58.200 0.052 0.000 1.002 358 S CB -0.613 62.644 63.200 0.095 0.000 0.829 358 S HN 0.294 nan 8.310 nan 0.000 0.467 359 V N 1.896 121.757 119.914 -0.089 0.000 2.255 359 V HA -0.168 3.952 4.120 0.000 0.000 0.247 359 V C 2.418 178.479 176.094 -0.055 0.000 1.051 359 V CA 2.049 64.293 62.300 -0.093 0.000 1.018 359 V CB -0.703 30.993 31.823 -0.213 0.000 0.641 359 V HN 0.538 nan 8.190 nan 0.000 0.445 360 L N -0.022 121.117 121.223 -0.140 0.000 1.989 360 L HA -0.212 4.128 4.340 0.000 0.000 0.211 360 L C 2.541 179.259 176.870 -0.252 0.000 1.071 360 L CA 2.363 57.093 54.840 -0.183 0.000 0.749 360 L CB -1.222 40.713 42.059 -0.206 0.000 0.890 360 L HN 0.314 nan 8.230 nan 0.000 0.431 361 Q N -1.301 118.294 119.800 -0.342 0.000 2.234 361 Q HA -0.201 4.139 4.340 0.000 0.000 0.206 361 Q C 2.668 178.557 176.000 -0.184 0.000 0.980 361 Q CA 1.445 57.063 55.803 -0.308 0.000 0.869 361 Q CB -0.663 27.874 28.738 -0.335 0.000 0.912 361 Q HN 0.786 nan 8.270 nan 0.000 0.436 362 S N -0.633 114.998 115.700 -0.115 0.000 2.357 362 S HA -0.074 4.396 4.470 0.000 0.000 0.221 362 S C 1.714 176.265 174.600 -0.081 0.000 1.031 362 S CA 1.146 59.330 58.200 -0.027 0.000 0.982 362 S CB -0.319 62.930 63.200 0.083 0.000 0.853 362 S HN 0.458 nan 8.310 nan 0.000 0.458 363 L N 2.339 123.471 121.223 -0.152 0.000 1.994 363 L HA -0.025 4.315 4.340 0.000 0.000 0.208 363 L C 2.207 178.941 176.870 -0.225 0.000 1.071 363 L CA 1.919 56.560 54.840 -0.332 0.000 0.745 363 L CB -0.714 41.168 42.059 -0.294 0.000 0.892 363 L HN 0.206 nan 8.230 nan 0.000 0.431 364 K N -0.660 119.579 120.400 -0.268 0.000 2.152 364 K HA -0.165 4.156 4.320 0.000 0.000 0.206 364 K C 1.986 178.470 176.600 -0.194 0.000 1.048 364 K CA 1.312 57.391 56.287 -0.346 0.000 0.933 364 K CB -0.409 31.605 32.500 -0.810 0.000 0.721 364 K HN 0.476 nan 8.250 nan 0.000 0.447 365 A N 1.032 123.755 122.820 -0.162 0.000 1.873 365 A HA -0.193 4.127 4.320 0.000 0.000 0.215 365 A C 2.093 179.617 177.584 -0.100 0.000 1.186 365 A CA 1.167 53.141 52.037 -0.105 0.000 0.616 365 A CB -0.737 18.232 19.000 -0.053 0.000 0.823 365 A HN 0.403 nan 8.150 nan 0.000 0.442 366 Y N 0.559 120.736 120.300 -0.205 0.000 2.181 366 Y HA -0.182 4.368 4.550 0.000 0.000 0.288 366 Y C 1.944 177.703 175.900 -0.234 0.000 1.146 366 Y CA 1.581 59.550 58.100 -0.218 0.000 1.164 366 Y CB -0.281 37.989 38.460 -0.317 0.000 0.982 366 Y HN 0.274 nan 8.280 nan 0.000 0.515 367 I N -0.259 120.074 120.570 -0.394 0.000 2.179 367 I HA -0.327 3.843 4.170 0.000 0.000 0.242 367 I C 2.701 178.570 176.117 -0.414 0.000 1.088 367 I CA 1.489 62.505 61.300 -0.473 0.000 1.357 367 I CB -0.434 37.409 38.000 -0.261 0.000 1.051 367 I HN 0.138 nan 8.210 nan 0.000 0.409 368 R N 0.586 120.843 120.500 -0.405 0.000 2.096 368 R HA -0.226 4.114 4.340 0.000 0.000 0.240 368 R C 2.413 178.573 176.300 -0.232 0.000 1.139 368 R CA 1.800 57.568 56.100 -0.553 0.000 0.952 368 R CB -0.407 29.619 30.300 -0.457 0.000 0.854 368 R HN 0.410 nan 8.270 nan 0.000 0.436 369 A N 1.181 123.857 122.820 -0.239 0.000 1.851 369 A HA -0.215 4.105 4.320 0.000 0.000 0.216 369 A C 1.957 179.422 177.584 -0.198 0.000 1.195 369 A CA 1.633 53.559 52.037 -0.185 0.000 0.622 369 A CB -0.510 18.375 19.000 -0.192 0.000 0.831 369 A HN 0.293 nan 8.150 nan 0.000 0.444 370 E N -0.620 119.361 120.200 -0.365 0.000 2.058 370 E HA -0.218 4.133 4.350 0.000 0.000 0.194 370 E C 1.991 178.536 176.600 -0.092 0.000 0.997 370 E CA 1.548 57.782 56.400 -0.278 0.000 0.801 370 E CB -0.329 29.099 29.700 -0.454 0.000 0.746 370 E HN 0.651 nan 8.360 nan 0.000 0.450 371 E N 0.876 121.054 120.200 -0.037 0.000 2.153 371 E HA -0.128 4.222 4.350 0.000 0.000 0.194 371 E C 2.104 178.802 176.600 0.163 0.000 0.988 371 E CA 0.918 57.405 56.400 0.144 0.000 0.811 371 E CB 0.003 29.906 29.700 0.338 0.000 0.746 371 E HN -0.076 nan 8.360 nan 0.000 0.466 372 K N 0.218 120.707 120.400 0.150 0.000 2.097 372 K HA -0.132 4.188 4.320 0.000 0.000 0.206 372 K C 1.766 178.455 176.600 0.149 0.000 1.049 372 K CA 1.325 57.716 56.287 0.174 0.000 0.933 372 K CB -0.658 31.917 32.500 0.126 0.000 0.717 372 K HN 0.362 nan 8.250 nan 0.000 0.442 373 D N 0.509 120.939 120.400 0.049 0.000 2.117 373 D HA -0.141 4.499 4.640 0.000 0.000 0.197 373 D C 2.113 178.460 176.300 0.079 0.000 0.987 373 D CA 1.380 55.394 54.000 0.024 0.000 0.829 373 D CB -0.165 40.623 40.800 -0.021 0.000 0.961 373 D HN 0.286 nan 8.370 nan 0.000 0.460 374 R N -0.215 120.331 120.500 0.076 0.000 2.070 374 R HA -0.138 4.202 4.340 0.000 0.000 0.232 374 R C 2.567 178.918 176.300 0.086 0.000 1.138 374 R CA 1.612 57.756 56.100 0.073 0.000 0.936 374 R CB -0.458 29.888 30.300 0.077 0.000 0.839 374 R HN 0.230 nan 8.270 nan 0.000 0.429 375 M N 0.014 119.670 119.600 0.093 0.000 2.088 375 M HA -0.286 4.194 4.480 0.000 0.000 0.256 375 M C 1.920 178.251 176.300 0.052 0.000 1.071 375 M CA 2.001 57.333 55.300 0.053 0.000 1.097 375 M CB -0.491 32.129 32.600 0.033 0.000 1.315 375 M HN 0.392 nan 8.290 nan 0.000 0.406 376 H N -0.640 118.439 119.070 0.015 0.000 2.353 376 H HA -0.116 4.440 4.556 0.000 0.000 0.300 376 H C 2.015 177.375 175.328 0.053 0.000 1.090 376 H CA 2.096 58.152 56.048 0.013 0.000 1.327 376 H CB -0.383 29.369 29.762 -0.016 0.000 1.383 376 H HN 0.515 nan 8.280 nan 0.000 0.508 377 T N 1.551 116.218 114.554 0.188 0.000 2.674 377 T HA -0.126 4.224 4.350 0.000 0.000 0.265 377 T C 2.440 177.254 174.700 0.191 0.000 1.039 377 T CA 0.819 63.025 62.100 0.177 0.000 1.150 377 T CB -0.472 68.451 68.868 0.093 0.000 0.864 377 T HN 0.167 nan 8.240 nan 0.000 0.427 378 L N 1.011 122.310 121.223 0.127 0.000 1.990 378 L HA -0.199 4.141 4.340 0.000 0.000 0.213 378 L C 2.510 179.487 176.870 0.178 0.000 1.072 378 L CA 1.653 56.580 54.840 0.145 0.000 0.755 378 L CB -0.762 41.345 42.059 0.081 0.000 0.889 378 L HN 0.389 nan 8.230 nan 0.000 0.432 379 N N -0.643 118.114 118.700 0.096 0.000 2.104 379 N HA -0.250 4.490 4.740 0.000 0.000 0.190 379 N C 1.958 177.522 175.510 0.089 0.000 1.024 379 N CA 1.064 54.145 53.050 0.051 0.000 0.853 379 N CB -0.130 38.330 38.487 -0.046 0.000 1.008 379 N HN 0.228 nan 8.380 nan 0.000 0.424 380 R N 0.089 120.674 120.500 0.141 0.000 2.091 380 R HA -0.203 4.137 4.340 0.000 0.000 0.238 380 R C 2.119 178.534 176.300 0.191 0.000 1.136 380 R CA 1.368 57.550 56.100 0.137 0.000 0.959 380 R CB -0.323 30.083 30.300 0.177 0.000 0.856 380 R HN 0.335 nan 8.270 nan 0.000 0.437 381 Y N 0.772 121.198 120.300 0.210 0.000 2.274 381 Y HA -0.234 4.317 4.550 0.000 0.000 0.290 381 Y C 2.552 178.512 175.900 0.100 0.000 1.145 381 Y CA 2.222 60.456 58.100 0.224 0.000 1.203 381 Y CB -0.504 38.080 38.460 0.206 0.000 0.984 381 Y HN 0.103 nan 8.280 nan 0.000 0.533 382 R N -0.655 119.873 120.500 0.047 0.000 2.061 382 R HA -0.151 4.190 4.340 0.000 0.000 0.230 382 R C 2.305 178.552 176.300 -0.088 0.000 1.140 382 R CA 2.051 58.111 56.100 -0.067 0.000 0.940 382 R CB -2.354 27.947 30.300 0.002 0.000 0.839 382 R HN 0.665 nan 8.270 nan 0.000 0.429 383 H N 0.122 119.169 119.070 -0.038 0.000 2.319 383 H HA 0.029 4.585 4.556 0.000 0.000 0.297 383 H C 2.433 177.720 175.328 -0.068 0.000 1.097 383 H CA 1.958 57.982 56.048 -0.040 0.000 1.285 383 H CB -0.453 29.300 29.762 -0.016 0.000 1.368 383 H HN 0.422 nan 8.280 nan 0.000 0.495 384 L N -0.325 120.850 121.223 -0.080 0.000 2.191 384 L HA -0.076 4.264 4.340 0.000 0.000 0.212 384 L C 2.937 179.729 176.870 -0.130 0.000 1.103 384 L CA 1.160 55.941 54.840 -0.097 0.000 0.769 384 L CB -0.328 41.674 42.059 -0.096 0.000 0.908 384 L HN 0.349 nan 8.230 nan 0.000 0.438 385 L N -0.059 121.035 121.223 -0.215 0.000 2.201 385 L HA -0.207 4.133 4.340 0.000 0.000 0.212 385 L C 2.952 179.740 176.870 -0.136 0.000 1.105 385 L CA 1.430 56.124 54.840 -0.244 0.000 0.775 385 L CB -0.495 41.337 42.059 -0.378 0.000 0.913 385 L HN 0.297 nan 8.230 nan 0.000 0.440 386 K N -0.567 119.770 120.400 -0.104 0.000 2.244 386 K HA 0.266 4.586 4.320 0.000 0.000 0.200 386 K C 1.988 178.557 176.600 -0.052 0.000 1.052 386 K CA 0.782 57.028 56.287 -0.067 0.000 0.980 386 K CB -0.571 31.896 32.500 -0.055 0.000 0.838 386 K HN 0.304 nan 8.250 nan 0.000 0.481 387 A N 0.839 123.627 122.820 -0.053 0.000 1.826 387 A HA 0.019 4.339 4.320 0.000 0.000 0.214 387 A C 1.221 178.781 177.584 -0.041 0.000 1.212 387 A CA 1.666 53.678 52.037 -0.041 0.000 0.605 387 A CB -0.412 18.562 19.000 -0.043 0.000 0.861 387 A HN 0.436 nan 8.150 nan 0.000 0.447 388 D N -1.377 118.994 120.400 -0.048 0.000 2.454 388 D HA 0.450 5.090 4.640 0.000 0.000 0.247 388 D C 0.662 176.939 176.300 -0.039 0.000 1.129 388 D CA 0.362 54.339 54.000 -0.039 0.000 0.877 388 D CB 1.157 41.936 40.800 -0.035 0.000 1.082 388 D HN 0.291 nan 8.370 nan 0.000 0.537 389 S N 2.240 117.918 115.700 -0.036 0.000 2.465 389 S HA -0.168 4.302 4.470 0.000 0.000 0.241 389 S C 2.259 176.853 174.600 -0.010 0.000 1.000 389 S CA 2.166 60.345 58.200 -0.034 0.000 0.964 389 S CB -0.265 62.919 63.200 -0.027 0.000 0.763 389 S HN 0.725 nan 8.310 nan 0.000 0.512 390 K N 0.570 120.967 120.400 -0.005 0.000 2.017 390 K HA 0.203 4.523 4.320 0.000 0.000 0.207 390 K C 2.144 178.760 176.600 0.027 0.000 1.035 390 K CA 1.601 57.895 56.287 0.012 0.000 0.947 390 K CB -1.892 30.611 32.500 0.004 0.000 0.749 390 K HN 0.559 nan 8.250 nan 0.000 0.443 391 E N 0.880 121.086 120.200 0.010 0.000 2.169 391 E HA -0.138 4.212 4.350 0.000 0.000 0.202 391 E C 2.421 179.061 176.600 0.065 0.000 1.016 391 E CA 2.506 58.914 56.400 0.013 0.000 0.817 391 E CB -1.279 28.402 29.700 -0.031 0.000 0.736 391 E HN 0.935 nan 8.360 nan 0.000 0.462 392 A N 0.556 123.413 122.820 0.062 0.000 1.933 392 A HA 0.255 4.575 4.320 0.000 0.000 0.218 392 A C 2.839 180.595 177.584 0.286 0.000 1.175 392 A CA 2.509 54.637 52.037 0.152 0.000 0.628 392 A CB -0.660 18.314 19.000 -0.044 0.000 0.814 392 A HN 1.157 nan 8.150 nan 0.000 0.444 393 A N -0.423 122.499 122.820 0.171 0.000 1.969 393 A HA 0.289 4.609 4.320 0.000 0.000 0.218 393 A C 2.125 179.802 177.584 0.155 0.000 1.169 393 A CA 1.555 53.690 52.037 0.162 0.000 0.635 393 A CB -0.666 18.390 19.000 0.094 0.000 0.810 393 A HN 1.099 nan 8.150 nan 0.000 0.445 394 A N -2.902 120.007 122.820 0.149 0.000 2.327 394 A HA 0.361 4.681 4.320 0.000 0.000 0.228 394 A C 1.240 178.958 177.584 0.222 0.000 1.275 394 A CA 0.682 52.800 52.037 0.135 0.000 0.875 394 A CB -0.446 18.610 19.000 0.093 0.000 0.925 394 A HN 0.627 nan 8.150 nan 0.000 0.493 395 Y N -0.946 119.406 120.300 0.087 0.000 2.572 395 Y HA 0.202 4.752 4.550 0.000 0.000 0.274 395 Y C 1.770 177.700 175.900 0.050 0.000 1.135 395 Y CA 0.474 58.627 58.100 0.088 0.000 1.230 395 Y CB 0.041 38.590 38.460 0.147 0.000 1.293 395 Y HN 0.217 nan 8.280 nan 0.000 0.501 396 K N 1.486 121.945 120.400 0.099 0.000 2.015 396 K HA -0.178 4.142 4.320 0.000 0.000 0.216 396 K C -0.790 175.699 176.600 -0.186 0.000 1.052 396 K CA 2.313 58.513 56.287 -0.146 0.000 0.937 396 K CB -1.128 31.372 32.500 0.000 0.000 0.719 396 K HN 0.235 nan 8.250 nan 0.000 0.446 397 P HA -0.195 nan 4.420 nan 0.000 0.216 397 P C 1.025 178.270 177.300 -0.091 0.000 1.154 397 P CA 1.823 64.884 63.100 -0.065 0.000 0.865 397 P CB -0.217 31.467 31.700 -0.027 0.000 0.789 398 T N 0.122 114.588 114.554 -0.147 0.000 2.746 398 T HA -0.075 4.275 4.350 0.000 0.000 0.267 398 T C 2.035 176.571 174.700 -0.274 0.000 1.039 398 T CA 1.327 63.317 62.100 -0.183 0.000 1.142 398 T CB -0.922 67.813 68.868 -0.222 0.000 0.866 398 T HN -0.092 nan 8.240 nan 0.000 0.444 399 V N 1.475 121.083 119.914 -0.509 0.000 2.295 399 V HA -0.119 4.002 4.120 0.000 0.000 0.246 399 V C 2.373 178.321 176.094 -0.243 0.000 1.049 399 V CA 1.453 63.472 62.300 -0.468 0.000 1.024 399 V CB -0.578 30.867 31.823 -0.631 0.000 0.648 399 V HN 0.502 nan 8.190 nan 0.000 0.447 400 I N -0.575 119.872 120.570 -0.204 0.000 2.454 400 I HA -0.259 3.911 4.170 0.000 0.000 0.254 400 I C 2.473 178.575 176.117 -0.026 0.000 1.156 400 I CA 1.637 62.870 61.300 -0.112 0.000 1.433 400 I CB -0.605 37.341 38.000 -0.090 0.000 1.082 400 I HN 0.466 nan 8.210 nan 0.000 0.432 401 H N 1.622 120.651 119.070 -0.069 0.000 2.363 401 H HA -0.037 4.519 4.556 0.000 0.000 0.301 401 H C 2.382 177.770 175.328 0.100 0.000 1.074 401 H CA 1.250 57.318 56.048 0.034 0.000 1.354 401 H CB 0.237 30.018 29.762 0.032 0.000 1.397 401 H HN 0.230 nan 8.280 nan 0.000 0.516 402 R N 0.176 120.679 120.500 0.005 0.000 2.066 402 R HA -0.074 4.266 4.340 0.000 0.000 0.232 402 R C 2.749 179.036 176.300 -0.020 0.000 1.131 402 R CA 1.108 57.198 56.100 -0.017 0.000 0.955 402 R CB -0.144 30.145 30.300 -0.017 0.000 0.851 402 R HN 0.297 nan 8.270 nan 0.000 0.432 403 L N -0.079 121.119 121.223 -0.041 0.000 2.127 403 L HA -0.195 4.145 4.340 0.000 0.000 0.211 403 L C 2.656 179.508 176.870 -0.029 0.000 1.089 403 L CA 1.261 56.085 54.840 -0.027 0.000 0.757 403 L CB -0.328 41.702 42.059 -0.049 0.000 0.899 403 L HN 0.178 nan 8.230 nan 0.000 0.434 404 R N -0.946 119.510 120.500 -0.074 0.000 2.062 404 R HA -0.164 4.176 4.340 0.000 0.000 0.231 404 R C 2.321 178.519 176.300 -0.170 0.000 1.136 404 R CA 1.656 57.672 56.100 -0.140 0.000 0.948 404 R CB -0.313 29.857 30.300 -0.217 0.000 0.845 404 R HN 0.179 nan 8.270 nan 0.000 0.430 405 Y N 0.328 120.523 120.300 -0.175 0.000 2.352 405 Y HA -0.132 4.418 4.550 0.000 0.000 0.292 405 Y C 1.995 177.863 175.900 -0.054 0.000 1.136 405 Y CA 1.123 59.145 58.100 -0.130 0.000 1.227 405 Y CB -0.048 38.293 38.460 -0.199 0.000 0.991 405 Y HN 0.095 nan 8.280 nan 0.000 0.545 406 I N -0.406 120.220 120.570 0.093 0.000 2.226 406 I HA -0.305 3.865 4.170 0.000 0.000 0.245 406 I C 1.818 177.988 176.117 0.088 0.000 1.100 406 I CA 1.401 62.742 61.300 0.068 0.000 1.374 406 I CB -0.293 37.738 38.000 0.051 0.000 1.057 406 I HN 0.145 nan 8.210 nan 0.000 0.413 407 D N 0.922 121.392 120.400 0.116 0.000 2.084 407 D HA -0.154 4.486 4.640 0.000 0.000 0.194 407 D C 2.325 178.704 176.300 0.131 0.000 0.990 407 D CA 1.215 55.341 54.000 0.210 0.000 0.826 407 D CB -0.369 40.520 40.800 0.148 0.000 0.971 407 D HN 0.191 nan 8.370 nan 0.000 0.453 408 L N 0.375 121.617 121.223 0.033 0.000 1.978 408 L HA -0.247 4.093 4.340 0.000 0.000 0.218 408 L C 2.644 179.550 176.870 0.059 0.000 1.075 408 L CA 1.536 56.381 54.840 0.008 0.000 0.767 408 L CB -0.332 41.664 42.059 -0.105 0.000 0.890 408 L HN 0.031 nan 8.230 nan 0.000 0.434 409 R N -0.151 120.406 120.500 0.096 0.000 2.096 409 R HA -0.197 4.144 4.340 0.000 0.000 0.240 409 R C 2.233 178.593 176.300 0.100 0.000 1.139 409 R CA 1.686 57.858 56.100 0.121 0.000 0.952 409 R CB -0.504 29.898 30.300 0.170 0.000 0.854 409 R HN 0.371 nan 8.270 nan 0.000 0.436 410 I N 0.741 121.322 120.570 0.018 0.000 2.226 410 I HA -0.303 3.867 4.170 0.000 0.000 0.245 410 I C 1.760 177.782 176.117 -0.160 0.000 1.100 410 I CA 1.528 62.724 61.300 -0.173 0.000 1.374 410 I CB -0.428 37.162 38.000 -0.684 0.000 1.057 410 I HN 0.291 nan 8.210 nan 0.000 0.413 411 N N 0.550 119.242 118.700 -0.013 0.000 2.058 411 N HA -0.136 4.604 4.740 0.000 0.000 0.191 411 N C 2.029 177.557 175.510 0.030 0.000 1.037 411 N CA 1.219 54.304 53.050 0.058 0.000 0.848 411 N CB -0.354 38.211 38.487 0.130 0.000 1.021 411 N HN 0.375 nan 8.380 nan 0.000 0.422 412 G N 0.254 109.073 108.800 0.031 0.000 2.505 412 G HA2 -0.295 3.665 3.960 0.000 0.000 0.220 412 G HA3 -0.295 3.665 3.960 0.000 0.000 0.220 412 G C 1.473 176.379 174.900 0.010 0.000 1.145 412 G CA 1.561 46.678 45.100 0.027 0.000 0.761 412 G HN 0.260 nan 8.290 nan 0.000 0.571 413 T N 1.133 115.671 114.554 -0.026 0.000 2.833 413 T HA -0.011 4.339 4.350 0.000 0.000 0.269 413 T C 2.398 177.079 174.700 -0.032 0.000 1.054 413 T CA 0.898 62.943 62.100 -0.091 0.000 1.135 413 T CB -0.123 68.570 68.868 -0.292 0.000 0.869 413 T HN 0.172 nan 8.240 nan 0.000 0.466 414 L N 0.754 121.957 121.223 -0.034 0.000 2.109 414 L HA 0.045 4.385 4.340 0.000 0.000 0.207 414 L C 2.970 179.875 176.870 0.058 0.000 1.086 414 L CA 0.927 55.773 54.840 0.009 0.000 0.760 414 L CB -0.598 41.471 42.059 0.017 0.000 0.910 414 L HN 0.212 nan 8.230 nan 0.000 0.437 415 A N -0.290 122.561 122.820 0.052 0.000 1.978 415 A HA -0.253 4.067 4.320 0.000 0.000 0.220 415 A C 2.269 179.896 177.584 0.072 0.000 1.170 415 A CA 1.670 53.741 52.037 0.056 0.000 0.636 415 A CB -0.589 18.438 19.000 0.044 0.000 0.810 415 A HN 0.392 nan 8.150 nan 0.000 0.448 416 M N -1.071 118.583 119.600 0.089 0.000 2.530 416 M HA -0.131 4.349 4.480 0.000 0.000 0.261 416 M C 1.312 177.689 176.300 0.129 0.000 1.067 416 M CA 0.881 56.242 55.300 0.101 0.000 1.071 416 M CB -0.311 32.357 32.600 0.114 0.000 1.405 416 M HN 0.337 nan 8.290 nan 0.000 0.478 417 L N -1.009 120.292 121.223 0.130 0.000 2.375 417 L HA -0.009 4.332 4.340 0.000 0.000 0.215 417 L C 2.158 179.118 176.870 0.151 0.000 1.108 417 L CA 0.954 55.882 54.840 0.146 0.000 0.830 417 L CB -0.480 41.641 42.059 0.103 0.000 0.959 417 L HN 0.142 nan 8.230 nan 0.000 0.457 418 R N 0.014 120.572 120.500 0.098 0.000 2.204 418 R HA -0.226 4.114 4.340 0.000 0.000 0.253 418 R C 1.248 177.574 176.300 0.043 0.000 1.172 418 R CA 1.572 57.708 56.100 0.060 0.000 0.994 418 R CB -0.474 29.850 30.300 0.039 0.000 0.874 418 R HN 0.366 nan 8.270 nan 0.000 0.462 419 D N -0.731 119.701 120.400 0.054 0.000 2.289 419 D HA -0.024 4.616 4.640 0.000 0.000 0.207 419 D C -0.160 176.000 176.300 -0.234 0.000 0.966 419 D CA 0.808 54.754 54.000 -0.089 0.000 0.868 419 D CB 0.164 40.883 40.800 -0.135 0.000 0.943 419 D HN 0.054 nan 8.370 nan 0.000 0.514 420 F N 1.646 121.605 119.950 0.014 0.000 2.395 420 F HA 0.232 4.759 4.527 0.000 0.000 0.347 420 F C -1.288 174.535 175.800 0.038 0.000 1.157 420 F CA -2.130 55.897 58.000 0.044 0.000 1.272 420 F CB 1.092 40.124 39.000 0.053 0.000 1.607 420 F HN -0.115 nan 8.300 nan 0.000 0.571 421 P HA -0.270 nan 4.420 nan 0.000 0.215 421 P C 1.213 178.571 177.300 0.098 0.000 1.157 421 P CA 2.050 65.186 63.100 0.060 0.000 0.874 421 P CB 0.145 31.855 31.700 0.018 0.000 0.790 422 D N 0.417 120.909 120.400 0.153 0.000 2.133 422 D HA -0.209 4.431 4.640 0.000 0.000 0.192 422 D C 2.198 178.660 176.300 0.270 0.000 1.001 422 D CA 1.219 55.350 54.000 0.218 0.000 0.844 422 D CB -0.925 40.028 40.800 0.254 0.000 0.944 422 D HN 0.256 nan 8.370 nan 0.000 0.447 423 L N 0.416 121.794 121.223 0.258 0.000 2.202 423 L HA 0.059 4.399 4.340 0.000 0.000 0.205 423 L C 2.436 179.365 176.870 0.098 0.000 1.083 423 L CA 0.871 55.812 54.840 0.169 0.000 0.790 423 L CB -0.318 41.746 42.059 0.008 0.000 0.942 423 L HN -0.115 nan 8.230 nan 0.000 0.452 424 E N -0.384 119.869 120.200 0.090 0.000 2.333 424 E HA -0.243 4.108 4.350 0.000 0.000 0.198 424 E C 2.026 178.608 176.600 -0.030 0.000 1.007 424 E CA 0.958 57.383 56.400 0.042 0.000 0.845 424 E CB 0.199 29.931 29.700 0.052 0.000 0.766 424 E HN 0.330 nan 8.360 nan 0.000 0.507 425 K N -0.843 119.489 120.400 -0.113 0.000 2.167 425 K HA -0.058 4.262 4.320 0.000 0.000 0.203 425 K C 1.367 177.698 176.600 -0.449 0.000 1.052 425 K CA 1.189 57.272 56.287 -0.340 0.000 0.956 425 K CB -0.243 31.925 32.500 -0.553 0.000 0.735 425 K HN 0.436 nan 8.250 nan 0.000 0.451 426 Y N -1.142 119.179 120.300 0.034 0.000 2.524 426 Y HA 0.208 4.758 4.550 0.000 0.000 0.270 426 Y C 2.108 178.017 175.900 0.015 0.000 1.094 426 Y CA 0.318 58.434 58.100 0.027 0.000 1.276 426 Y CB 0.499 38.977 38.460 0.029 0.000 1.130 426 Y HN -0.086 nan 8.280 nan 0.000 0.536 427 V N 0.103 120.089 119.914 0.121 0.000 2.500 427 V HA -0.134 3.986 4.120 0.000 0.000 0.243 427 V C 2.312 178.432 176.094 0.043 0.000 1.039 427 V CA 1.459 63.794 62.300 0.058 0.000 1.053 427 V CB -0.453 31.375 31.823 0.007 0.000 0.695 427 V HN 0.218 nan 8.190 nan 0.000 0.463 428 R N 1.654 122.178 120.500 0.039 0.000 2.103 428 R HA -0.164 4.176 4.340 0.000 0.000 0.234 428 R C 0.008 176.346 176.300 0.064 0.000 1.132 428 R CA 2.574 58.702 56.100 0.047 0.000 0.925 428 R CB -1.559 28.765 30.300 0.039 0.000 0.842 428 R HN 0.458 nan 8.270 nan 0.000 0.430 429 P HA -0.179 nan 4.420 nan 0.000 0.218 429 P C 1.256 178.607 177.300 0.086 0.000 1.146 429 P CA 1.557 64.695 63.100 0.064 0.000 0.813 429 P CB -0.134 31.593 31.700 0.044 0.000 0.778 430 I N -0.078 120.541 120.570 0.082 0.000 2.277 430 I HA -0.139 4.031 4.170 0.000 0.000 0.243 430 I C 2.678 178.866 176.117 0.118 0.000 1.094 430 I CA 1.256 62.609 61.300 0.088 0.000 1.393 430 I CB -0.878 37.155 38.000 0.056 0.000 1.078 430 I HN -0.094 nan 8.210 nan 0.000 0.417 431 A N 0.629 123.504 122.820 0.092 0.000 1.933 431 A HA -0.122 4.198 4.320 0.000 0.000 0.218 431 A C 2.431 180.161 177.584 0.244 0.000 1.175 431 A CA 1.497 53.606 52.037 0.120 0.000 0.628 431 A CB -0.880 18.139 19.000 0.030 0.000 0.814 431 A HN 0.230 nan 8.150 nan 0.000 0.444 432 V N -0.242 119.805 119.914 0.222 0.000 2.295 432 V HA -0.230 3.891 4.120 0.000 0.000 0.246 432 V C 2.751 179.009 176.094 0.273 0.000 1.049 432 V CA 2.502 64.984 62.300 0.303 0.000 1.024 432 V CB -1.296 30.654 31.823 0.213 0.000 0.648 432 V HN 0.602 nan 8.190 nan 0.000 0.447 433 T N -0.843 113.828 114.554 0.195 0.000 2.746 433 T HA -0.245 4.105 4.350 0.000 0.000 0.267 433 T C 1.769 176.590 174.700 0.201 0.000 1.039 433 T CA 2.046 64.237 62.100 0.152 0.000 1.142 433 T CB -0.422 68.519 68.868 0.122 0.000 0.866 433 T HN 0.563 nan 8.240 nan 0.000 0.444 434 Y N 0.481 120.864 120.300 0.137 0.000 2.165 434 Y HA -0.212 4.338 4.550 0.000 0.000 0.286 434 Y C 2.222 178.275 175.900 0.254 0.000 1.155 434 Y CA 1.306 59.496 58.100 0.150 0.000 1.164 434 Y CB -0.417 38.096 38.460 0.087 0.000 0.978 434 Y HN 0.317 nan 8.280 nan 0.000 0.513 435 W N 2.113 123.447 121.300 0.056 0.000 2.355 435 W HA -0.173 4.487 4.660 0.000 0.000 0.309 435 W C 2.393 178.889 176.519 -0.038 0.000 1.206 435 W CA 2.338 59.675 57.345 -0.014 0.000 1.284 435 W CB -0.781 28.702 29.460 0.038 0.000 1.145 435 W HN 0.042 nan 8.180 nan 0.000 0.502 436 K N 0.538 120.975 120.400 0.062 0.000 2.026 436 K HA -0.187 4.133 4.320 0.000 0.000 0.208 436 K C 1.549 178.110 176.600 -0.064 0.000 1.048 436 K CA 2.132 58.348 56.287 -0.119 0.000 0.929 436 K CB -0.895 31.540 32.500 -0.108 0.000 0.713 436 K HN 0.048 nan 8.250 nan 0.000 0.439 437 D N -0.162 120.224 120.400 -0.024 0.000 2.084 437 D HA -0.178 4.462 4.640 0.000 0.000 0.194 437 D C 1.897 178.140 176.300 -0.095 0.000 0.990 437 D CA 1.096 55.068 54.000 -0.046 0.000 0.826 437 D CB -0.505 40.292 40.800 -0.004 0.000 0.971 437 D HN 0.248 nan 8.370 nan 0.000 0.453 438 Y N 1.725 121.842 120.300 -0.304 0.000 2.165 438 Y HA -0.208 4.342 4.550 0.000 0.000 0.286 438 Y C 2.529 178.348 175.900 -0.134 0.000 1.155 438 Y CA 1.838 59.747 58.100 -0.318 0.000 1.164 438 Y CB -0.069 38.059 38.460 -0.552 0.000 0.978 438 Y HN -0.170 nan 8.280 nan 0.000 0.513 439 R N 0.158 120.653 120.500 -0.009 0.000 2.081 439 R HA -0.172 4.168 4.340 0.000 0.000 0.235 439 R C 1.817 178.028 176.300 -0.148 0.000 1.131 439 R CA 1.985 58.048 56.100 -0.061 0.000 0.960 439 R CB -0.437 29.843 30.300 -0.034 0.000 0.856 439 R HN 0.291 nan 8.270 nan 0.000 0.436 440 D N 0.557 120.877 120.400 -0.134 0.000 2.133 440 D HA -0.191 4.449 4.640 0.000 0.000 0.195 440 D C 1.742 177.956 176.300 -0.145 0.000 0.997 440 D CA 1.587 55.514 54.000 -0.122 0.000 0.840 440 D CB -0.130 40.613 40.800 -0.095 0.000 0.947 440 D HN 0.475 nan 8.370 nan 0.000 0.452 441 E N -0.034 120.045 120.200 -0.202 0.000 2.028 441 E HA -0.094 4.256 4.350 0.000 0.000 0.191 441 E C 2.333 178.789 176.600 -0.240 0.000 0.988 441 E CA 0.672 56.942 56.400 -0.216 0.000 0.799 441 E CB 0.090 29.633 29.700 -0.262 0.000 0.755 441 E HN 0.079 nan 8.360 nan 0.000 0.447 442 V N 0.053 119.745 119.914 -0.370 0.000 2.453 442 V HA -0.072 4.049 4.120 0.000 0.000 0.247 442 V C 1.190 177.185 176.094 -0.165 0.000 1.048 442 V CA 1.031 63.150 62.300 -0.302 0.000 1.049 442 V CB 0.453 32.004 31.823 -0.453 0.000 0.672 442 V HN 0.023 nan 8.190 nan 0.000 0.457 443 S N -0.092 115.525 115.700 -0.138 0.000 2.293 443 S HA 0.354 4.824 4.470 0.000 0.000 0.154 443 S C -1.732 172.825 174.600 -0.073 0.000 1.602 443 S CA -1.082 57.071 58.200 -0.079 0.000 1.260 443 S CB 0.855 64.030 63.200 -0.042 0.000 1.270 443 S HN 0.251 nan 8.310 nan 0.000 0.416 444 P HA 0.178 nan 4.420 nan 0.000 0.224 444 P C 0.714 177.985 177.300 -0.049 0.000 1.268 444 P CA 1.698 64.760 63.100 -0.064 0.000 0.686 444 P CB 0.175 31.840 31.700 -0.058 0.000 0.830 445 D N -1.387 118.990 120.400 -0.038 0.000 2.829 445 D HA 0.380 5.020 4.640 0.000 0.000 0.250 445 D C 0.930 177.219 176.300 -0.018 0.000 1.304 445 D CA 0.602 54.584 54.000 -0.029 0.000 1.197 445 D CB 0.210 40.990 40.800 -0.033 0.000 1.501 445 D HN 0.787 nan 8.370 nan 0.000 0.424 446 I N -5.121 115.437 120.570 -0.020 0.000 8.817 446 I HA 0.192 4.363 4.170 0.000 0.000 0.164 446 I C 0.287 176.396 176.117 -0.012 0.000 1.863 446 I CA 1.046 62.337 61.300 -0.014 0.000 2.037 446 I CB -1.074 36.920 38.000 -0.009 0.000 3.902 446 I HN 0.825 nan 8.210 nan 0.000 0.169 447 S N 3.716 119.410 115.700 -0.011 0.000 2.617 447 S HA 0.706 5.176 4.470 0.000 0.000 0.278 447 S C 1.606 176.201 174.600 -0.009 0.000 1.082 447 S CA 0.879 59.074 58.200 -0.010 0.000 1.228 447 S CB -0.169 63.024 63.200 -0.012 0.000 1.130 447 S HN 2.118 nan 8.310 nan 0.000 0.621 448 V N 0.727 120.636 119.914 -0.010 0.000 2.220 448 V HA 0.267 4.387 4.120 0.000 0.000 0.250 448 V C 1.129 177.218 176.094 -0.009 0.000 1.056 448 V CA 2.997 65.291 62.300 -0.010 0.000 1.016 448 V CB -1.103 30.713 31.823 -0.011 0.000 0.639 448 V HN 0.990 nan 8.190 nan 0.000 0.446 449 E N -2.104 118.091 120.200 -0.008 0.000 2.445 449 E HA 0.593 4.943 4.350 0.000 0.000 0.279 449 E C -0.703 175.895 176.600 -0.003 0.000 1.018 449 E CA 0.439 56.834 56.400 -0.007 0.000 0.816 449 E CB 1.040 30.733 29.700 -0.011 0.000 1.356 449 E HN 1.913 nan 8.360 nan 0.000 0.462 450 D N -0.778 119.621 120.400 -0.002 0.000 2.491 450 D HA 0.751 5.392 4.640 0.000 0.000 0.232 450 D C -0.064 176.238 176.300 0.004 0.000 1.334 450 D CA 0.961 54.964 54.000 0.006 0.000 0.909 450 D CB -0.167 40.642 40.800 0.013 0.000 1.513 450 D HN 1.760 nan 8.370 nan 0.000 0.514 451 S N 0.000 115.698 115.700 -0.004 0.000 2.498 451 S HA 0.000 4.470 4.470 0.000 0.000 0.327 451 S CA 0.000 nan 58.200 nan 0.000 1.107 451 S CB 0.000 nan 63.200 nan 0.000 0.593 451 S HN 0.000 nan 8.310 nan 0.000 0.517