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 3ckd_1_B DATA FIRST_RESID 285 DATA SEQUENCE LADAVTAWFP ENKQSDVSXI WHAFEHEEHA NTFSAFLDRL SDTVXXXXXX DATA SEQUENCE XXXEQVAAWL EKLSASAELR QQSFAVAADX XXXXXXXVAL TWNNLRKTLL DATA SEQUENCE VHQASEGLFD NDTGALLSLG REXFRLEILE DIARDKVXXX XXXXEIEVYL DATA SEQUENCE AFQTXLAEKL QLSTXXXXXX XXXXXXVTAN DLRTAEAXVR SREENEFTDW DATA SEQUENCE FSLWGPWHAV LKRTEADRWA QAEEQKYEXL ENEYSQRVAD RLKASGLSGD DATA SEQUENCE ADAEREAGAQ VXRETEQQIY RQLTDEVLAL R 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 285 L HA 0.000 nan 4.340 nan 0.000 0.249 285 L C 0.000 176.951 176.870 0.136 0.000 1.165 285 L CA 0.000 54.912 54.840 0.120 0.000 0.813 285 L CB 0.000 42.168 42.059 0.182 0.000 0.961 286 A N 0.410 123.338 122.820 0.181 0.000 2.032 286 A HA -0.227 4.093 4.320 -0.001 0.000 0.221 286 A C 1.380 179.024 177.584 0.100 0.000 1.165 286 A CA 2.430 54.580 52.037 0.188 0.000 0.645 286 A CB -0.929 18.261 19.000 0.317 0.000 0.807 286 A HN 0.735 nan 8.150 nan 0.000 0.453 287 D N 0.370 120.817 120.400 0.079 0.000 2.123 287 D HA 0.081 4.720 4.640 -0.001 0.000 0.200 287 D C 2.116 178.435 176.300 0.032 0.000 0.976 287 D CA 1.236 55.265 54.000 0.049 0.000 0.831 287 D CB -0.422 40.396 40.800 0.030 0.000 0.974 287 D HN 0.419 nan 8.370 nan 0.000 0.469 288 A N 0.788 123.625 122.820 0.028 0.000 1.892 288 A HA -0.186 4.133 4.320 -0.001 0.000 0.218 288 A C 2.361 180.003 177.584 0.096 0.000 1.188 288 A CA 1.688 53.741 52.037 0.028 0.000 0.631 288 A CB -0.961 18.042 19.000 0.006 0.000 0.822 288 A HN 0.164 nan 8.150 nan 0.000 0.447 289 V N -1.305 118.620 119.914 0.018 0.000 2.229 289 V HA -0.196 3.923 4.120 -0.001 0.000 0.243 289 V C 2.612 178.863 176.094 0.262 0.000 1.042 289 V CA 2.347 64.639 62.300 -0.014 0.000 1.000 289 V CB -1.428 30.011 31.823 -0.640 0.000 0.637 289 V HN 0.569 nan 8.190 nan 0.000 0.446 290 T N 0.140 114.782 114.554 0.146 0.000 2.896 290 T HA -0.191 4.158 4.350 -0.001 0.000 0.270 290 T C 1.443 176.309 174.700 0.277 0.000 1.104 290 T CA 1.326 63.555 62.100 0.215 0.000 1.115 290 T CB -0.375 68.534 68.868 0.069 0.000 0.843 290 T HN 0.539 nan 8.240 nan 0.000 0.523 291 A N -1.239 121.675 122.820 0.157 0.000 2.261 291 A HA 0.204 4.524 4.320 -0.001 0.000 0.208 291 A C 1.150 178.614 177.584 -0.199 0.000 1.223 291 A CA -0.015 51.992 52.037 -0.049 0.000 0.833 291 A CB -0.581 18.307 19.000 -0.186 0.000 0.830 291 A HN 0.759 nan 8.150 nan 0.000 0.483 292 W N -2.317 118.992 121.300 0.013 0.000 2.870 292 W HA 0.432 5.092 4.660 -0.001 0.000 0.358 292 W C -0.295 176.060 176.519 -0.272 0.000 1.043 292 W CA -0.459 56.782 57.345 -0.173 0.000 1.692 292 W CB 0.335 29.614 29.460 -0.302 0.000 1.100 292 W HN 0.139 nan 8.180 nan 0.000 0.557 293 F N 1.137 121.197 119.950 0.183 0.000 2.483 293 F HA 0.513 5.040 4.527 -0.001 0.000 0.329 293 F C -1.419 174.421 175.800 0.067 0.000 1.064 293 F CA -2.634 55.442 58.000 0.127 0.000 0.986 293 F CB -0.176 38.892 39.000 0.113 0.000 1.218 293 F HN -0.435 nan 8.300 nan 0.000 0.484 294 P HA 0.020 nan 4.420 nan 0.000 0.278 294 P C 0.399 177.776 177.300 0.129 0.000 1.270 294 P CA -0.091 63.094 63.100 0.143 0.000 0.800 294 P CB 0.569 32.342 31.700 0.123 0.000 1.142 295 E N -0.354 119.891 120.200 0.075 0.000 2.318 295 E HA -0.091 4.259 4.350 -0.001 0.000 0.193 295 E C 1.273 177.896 176.600 0.039 0.000 0.998 295 E CA 0.404 56.834 56.400 0.050 0.000 0.859 295 E CB -0.191 29.526 29.700 0.029 0.000 0.812 295 E HN 0.461 nan 8.360 nan 0.000 0.492 296 N N 0.142 118.868 118.700 0.043 0.000 2.515 296 N HA -0.105 4.634 4.740 -0.001 0.000 0.185 296 N C 0.651 176.173 175.510 0.020 0.000 1.109 296 N CA 0.316 53.383 53.050 0.029 0.000 0.903 296 N CB 0.196 38.702 38.487 0.031 0.000 0.969 296 N HN -0.157 nan 8.380 nan 0.000 0.450 297 K N 0.623 121.039 120.400 0.027 0.000 2.920 297 K HA 0.183 4.503 4.320 -0.001 0.000 0.175 297 K C -0.184 176.380 176.600 -0.060 0.000 1.099 297 K CA -0.170 56.105 56.287 -0.019 0.000 0.939 297 K CB 0.935 33.428 32.500 -0.011 0.000 1.148 297 K HN 0.036 nan 8.250 nan 0.000 0.613 298 Q N -0.684 119.090 119.800 -0.043 0.000 2.534 298 Q HA 0.021 4.360 4.340 -0.001 0.000 0.252 298 Q C 1.569 177.533 176.000 -0.060 0.000 0.850 298 Q CA 0.226 56.003 55.803 -0.043 0.000 0.974 298 Q CB 0.574 29.322 28.738 0.015 0.000 1.205 298 Q HN 0.471 nan 8.270 nan 0.000 0.593 299 S N 2.034 117.703 115.700 -0.052 0.000 2.398 299 S HA -0.234 4.236 4.470 -0.001 0.000 0.220 299 S C 1.545 176.081 174.600 -0.106 0.000 1.038 299 S CA 2.445 60.605 58.200 -0.066 0.000 1.080 299 S CB -0.504 62.665 63.200 -0.051 0.000 1.039 299 S HN 0.535 nan 8.310 nan 0.000 0.419 300 D N 1.210 121.549 120.400 -0.102 0.000 2.123 300 D HA -0.117 4.523 4.640 -0.001 0.000 0.196 300 D C 1.883 178.105 176.300 -0.131 0.000 0.992 300 D CA 1.556 55.483 54.000 -0.121 0.000 0.833 300 D CB -1.014 39.729 40.800 -0.095 0.000 0.954 300 D HN 0.358 nan 8.370 nan 0.000 0.455 301 V N 0.334 120.175 119.914 -0.121 0.000 2.370 301 V HA -0.245 3.875 4.120 -0.001 0.000 0.252 301 V C 1.494 177.603 176.094 0.025 0.000 1.068 301 V CA 1.670 63.920 62.300 -0.083 0.000 1.061 301 V CB -0.824 30.836 31.823 -0.272 0.000 0.656 301 V HN 0.245 nan 8.190 nan 0.000 0.455 305 W N 2.244 123.285 121.300 -0.432 0.000 2.863 305 W HA 0.183 4.843 4.660 -0.000 0.000 0.258 305 W C 2.292 178.779 176.519 -0.053 0.000 1.298 305 W CA 0.637 57.807 57.345 -0.292 0.000 1.451 305 W CB -0.340 29.133 29.460 0.021 0.000 1.107 305 W HN 0.170 nan 8.180 nan 0.000 0.641 306 H N -0.199 118.886 119.070 0.025 0.000 2.289 306 H HA -0.252 4.304 4.556 -0.001 0.000 0.294 306 H C 2.211 177.556 175.328 0.029 0.000 1.095 306 H CA 1.632 57.704 56.048 0.039 0.000 1.256 306 H CB -0.244 29.521 29.762 0.005 0.000 1.359 306 H HN 0.166 nan 8.280 nan 0.000 0.487 307 A N 0.891 123.717 122.820 0.009 0.000 2.019 307 A HA -0.147 4.173 4.320 -0.001 0.000 0.219 307 A C 1.381 179.114 177.584 0.249 0.000 1.164 307 A CA 1.108 53.167 52.037 0.037 0.000 0.644 307 A CB -0.450 18.496 19.000 -0.090 0.000 0.805 307 A HN 0.275 nan 8.150 nan 0.000 0.449 308 F N 0.579 120.576 119.950 0.079 0.000 2.731 308 F HA 0.187 4.713 4.527 -0.001 0.000 0.304 308 F C 1.663 177.589 175.800 0.210 0.000 1.133 308 F CA -0.598 57.450 58.000 0.080 0.000 1.380 308 F CB -0.750 38.235 39.000 -0.025 0.000 1.079 308 F HN 0.356 nan 8.300 nan 0.000 0.550 309 E N -0.640 119.771 120.200 0.351 0.000 2.274 309 E HA -0.124 4.226 4.350 -0.001 0.000 0.194 309 E C 1.405 178.016 176.600 0.019 0.000 0.996 309 E CA 0.774 57.287 56.400 0.187 0.000 0.840 309 E CB -0.025 29.700 29.700 0.041 0.000 0.772 309 E HN 0.574 nan 8.360 nan 0.000 0.491 310 H N 0.181 119.354 119.070 0.173 0.000 2.729 310 H HA 0.156 4.712 4.556 -0.001 0.000 0.263 310 H C 0.228 175.628 175.328 0.120 0.000 0.961 310 H CA -0.085 56.035 56.048 0.120 0.000 1.217 310 H CB 0.622 30.430 29.762 0.076 0.000 1.447 310 H HN 0.123 nan 8.280 nan 0.000 0.496 311 E N 2.410 122.753 120.200 0.238 0.000 2.641 311 E HA -0.116 4.234 4.350 -0.001 0.000 0.272 311 E C 0.208 176.910 176.600 0.170 0.000 0.990 311 E CA 0.283 56.779 56.400 0.161 0.000 0.971 311 E CB 0.687 30.456 29.700 0.115 0.000 0.967 311 E HN 0.213 nan 8.360 nan 0.000 0.464 312 E N 2.280 122.516 120.200 0.060 0.000 2.975 312 E HA -0.230 4.119 4.350 -0.001 0.000 0.269 312 E C 0.317 176.974 176.600 0.095 0.000 0.905 312 E CA 0.952 57.300 56.400 -0.087 0.000 0.967 312 E CB 0.002 29.604 29.700 -0.165 0.000 0.925 312 E HN 0.595 nan 8.360 nan 0.000 0.507 313 H N 0.031 119.204 119.070 0.171 0.000 4.188 313 H HA -0.314 4.241 4.556 -0.001 0.000 0.157 313 H C 1.405 176.764 175.328 0.051 0.000 0.845 313 H CA 1.177 57.304 56.048 0.132 0.000 1.246 313 H CB -1.712 28.145 29.762 0.158 0.000 0.933 313 H HN 0.610 nan 8.280 nan 0.000 0.413 314 A N 1.296 124.226 122.820 0.183 0.000 2.023 314 A HA -0.380 3.940 4.320 -0.001 0.000 0.223 314 A C 2.174 179.760 177.584 0.002 0.000 1.180 314 A CA 2.628 54.673 52.037 0.014 0.000 0.659 314 A CB -0.642 18.511 19.000 0.254 0.000 0.817 314 A HN 0.768 nan 8.150 nan 0.000 0.466 315 N N 0.332 119.066 118.700 0.057 0.000 2.013 315 N HA -0.146 4.593 4.740 -0.001 0.000 0.195 315 N C 1.719 177.267 175.510 0.063 0.000 1.051 315 N CA 2.395 55.478 53.050 0.056 0.000 0.851 315 N CB -1.355 37.168 38.487 0.060 0.000 1.044 315 N HN 0.582 nan 8.380 nan 0.000 0.422 316 T N -1.445 113.161 114.554 0.086 0.000 2.803 316 T HA -0.167 4.182 4.350 -0.001 0.000 0.269 316 T C 1.680 176.449 174.700 0.114 0.000 1.052 316 T CA 0.805 62.962 62.100 0.094 0.000 1.136 316 T CB -0.739 68.189 68.868 0.100 0.000 0.864 316 T HN 0.175 nan 8.240 nan 0.000 0.467 317 F N 2.817 122.698 119.950 -0.115 0.000 2.134 317 F HA -0.107 4.420 4.527 -0.001 0.000 0.299 317 F C 2.449 178.263 175.800 0.024 0.000 1.097 317 F CA 1.029 58.958 58.000 -0.120 0.000 1.264 317 F CB -0.583 38.018 39.000 -0.665 0.000 1.001 317 F HN 0.150 nan 8.300 nan 0.000 0.479 318 S N 0.950 116.666 115.700 0.026 0.000 2.378 318 S HA -0.301 4.169 4.470 -0.001 0.000 0.221 318 S C 2.385 176.950 174.600 -0.059 0.000 1.037 318 S CA 1.424 59.614 58.200 -0.017 0.000 1.069 318 S CB -1.435 61.783 63.200 0.029 0.000 1.006 318 S HN 0.508 nan 8.310 nan 0.000 0.423 319 A N 1.314 124.133 122.820 -0.002 0.000 1.927 319 A HA -0.182 4.138 4.320 -0.001 0.000 0.220 319 A C 1.969 179.552 177.584 -0.001 0.000 1.185 319 A CA 2.080 54.121 52.037 0.006 0.000 0.639 319 A CB -1.062 17.963 19.000 0.041 0.000 0.820 319 A HN 0.508 nan 8.150 nan 0.000 0.451 320 F N 0.312 120.182 119.950 -0.132 0.000 2.186 320 F HA -0.090 4.437 4.527 -0.000 0.000 0.299 320 F C 1.856 177.547 175.800 -0.182 0.000 1.090 320 F CA 1.503 59.417 58.000 -0.144 0.000 1.307 320 F CB -0.289 38.631 39.000 -0.133 0.000 1.019 320 F HN 0.146 nan 8.300 nan 0.000 0.489 321 L N -0.009 120.888 121.223 -0.544 0.000 2.046 321 L HA -0.222 4.117 4.340 -0.001 0.000 0.208 321 L C 2.034 178.805 176.870 -0.165 0.000 1.077 321 L CA 1.644 56.202 54.840 -0.471 0.000 0.747 321 L CB -0.794 41.088 42.059 -0.294 0.000 0.896 321 L HN 0.081 nan 8.230 nan 0.000 0.432 322 D N -0.482 119.832 120.400 -0.143 0.000 2.144 322 D HA -0.133 4.506 4.640 -0.001 0.000 0.200 322 D C 2.306 178.524 176.300 -0.137 0.000 0.978 322 D CA 0.843 54.779 54.000 -0.107 0.000 0.833 322 D CB -0.004 40.744 40.800 -0.087 0.000 0.961 322 D HN 0.124 nan 8.370 nan 0.000 0.470 323 R N 0.037 120.433 120.500 -0.174 0.000 2.082 323 R HA -0.064 4.276 4.340 -0.001 0.000 0.234 323 R C 2.421 178.610 176.300 -0.186 0.000 1.136 323 R CA 0.681 56.691 56.100 -0.149 0.000 0.935 323 R CB -0.698 29.545 30.300 -0.095 0.000 0.842 323 R HN 0.198 nan 8.270 nan 0.000 0.430 324 L N 0.433 121.459 121.223 -0.329 0.000 2.197 324 L HA -0.222 4.118 4.340 -0.001 0.000 0.215 324 L C 2.240 179.073 176.870 -0.061 0.000 1.095 324 L CA 1.143 55.798 54.840 -0.308 0.000 0.764 324 L CB -0.183 41.507 42.059 -0.615 0.000 0.897 324 L HN 0.179 nan 8.230 nan 0.000 0.436 325 S N -1.030 114.652 115.700 -0.030 0.000 2.555 325 S HA -0.115 4.354 4.470 -0.001 0.000 0.230 325 S C 1.275 175.745 174.600 -0.216 0.000 0.978 325 S CA 0.575 58.635 58.200 -0.234 0.000 0.934 325 S CB -0.221 62.699 63.200 -0.466 0.000 0.766 325 S HN 0.449 nan 8.310 nan 0.000 0.533 326 D N 0.653 120.965 120.400 -0.146 0.000 2.323 326 D HA 0.022 4.662 4.640 -0.001 0.000 0.209 326 D C 1.782 178.021 176.300 -0.101 0.000 0.973 326 D CA 0.760 54.688 54.000 -0.120 0.000 0.874 326 D CB -0.265 40.479 40.800 -0.093 0.000 0.930 326 D HN 0.395 nan 8.370 nan 0.000 0.521 327 T N 0.271 114.766 114.554 -0.099 0.000 2.821 327 T HA -0.033 4.317 4.350 -0.001 0.000 0.267 327 T C 1.445 176.102 174.700 -0.071 0.000 1.046 327 T CA 0.484 62.536 62.100 -0.080 0.000 1.139 327 T CB 0.062 68.875 68.868 -0.092 0.000 0.871 327 T HN -0.079 nan 8.240 nan 0.000 0.454 339 Q N 1.657 121.492 119.800 0.058 0.000 2.124 339 Q HA -0.100 4.239 4.340 -0.001 0.000 0.202 339 Q C 1.985 178.039 176.000 0.090 0.000 0.977 339 Q CA 1.891 57.743 55.803 0.081 0.000 0.850 339 Q CB 0.210 29.003 28.738 0.092 0.000 0.901 339 Q HN 0.139 nan 8.270 nan 0.000 0.429 340 V N 0.895 120.797 119.914 -0.020 0.000 2.427 340 V HA -0.251 3.869 4.120 -0.001 0.000 0.248 340 V C 2.369 178.388 176.094 -0.125 0.000 1.051 340 V CA 1.559 63.772 62.300 -0.146 0.000 1.048 340 V CB -1.124 30.208 31.823 -0.818 0.000 0.666 340 V HN 0.515 nan 8.190 nan 0.000 0.456 341 A N 0.436 123.129 122.820 -0.211 0.000 1.873 341 A HA -0.240 4.080 4.320 -0.001 0.000 0.218 341 A C 2.480 179.986 177.584 -0.130 0.000 1.193 341 A CA 2.562 54.304 52.037 -0.491 0.000 0.629 341 A CB -1.008 17.699 19.000 -0.488 0.000 0.826 341 A HN 0.593 nan 8.150 nan 0.000 0.447 342 A N -1.536 121.315 122.820 0.052 0.000 1.883 342 A HA -0.199 4.120 4.320 -0.001 0.000 0.217 342 A C 1.964 179.703 177.584 0.258 0.000 1.186 342 A CA 1.872 54.009 52.037 0.167 0.000 0.624 342 A CB -1.064 18.031 19.000 0.157 0.000 0.822 342 A HN 0.905 nan 8.150 nan 0.000 0.444 343 W N 0.552 121.905 121.300 0.087 0.000 2.311 343 W HA -0.225 4.435 4.660 -0.001 0.000 0.326 343 W C 1.873 178.520 176.519 0.214 0.000 1.239 343 W CA 2.110 59.542 57.345 0.144 0.000 1.258 343 W CB -0.920 28.644 29.460 0.173 0.000 1.165 343 W HN 0.253 nan 8.180 nan 0.000 0.466 344 L N 0.680 121.959 121.223 0.093 0.000 2.197 344 L HA -0.287 4.052 4.340 -0.001 0.000 0.215 344 L C 2.433 179.523 176.870 0.367 0.000 1.095 344 L CA 1.963 56.839 54.840 0.060 0.000 0.764 344 L CB -0.775 41.368 42.059 0.140 0.000 0.897 344 L HN 0.181 nan 8.230 nan 0.000 0.436 345 E N -0.132 120.293 120.200 0.376 0.000 2.047 345 E HA -0.241 4.108 4.350 -0.001 0.000 0.191 345 E C 2.173 178.886 176.600 0.188 0.000 0.987 345 E CA 1.097 57.708 56.400 0.353 0.000 0.799 345 E CB -0.055 29.840 29.700 0.324 0.000 0.752 345 E HN 0.427 nan 8.360 nan 0.000 0.449 346 K N 0.606 121.077 120.400 0.119 0.000 2.103 346 K HA -0.117 4.203 4.320 -0.001 0.000 0.207 346 K C 2.095 178.674 176.600 -0.035 0.000 1.048 346 K CA 0.856 57.175 56.287 0.054 0.000 0.930 346 K CB -0.029 32.525 32.500 0.089 0.000 0.716 346 K HN 0.083 nan 8.250 nan 0.000 0.444 347 L N 0.947 122.106 121.223 -0.107 0.000 2.201 347 L HA -0.142 4.198 4.340 -0.001 0.000 0.212 347 L C 2.429 179.191 176.870 -0.179 0.000 1.105 347 L CA 1.776 56.511 54.840 -0.175 0.000 0.775 347 L CB -0.960 41.004 42.059 -0.159 0.000 0.913 347 L HN 0.320 nan 8.230 nan 0.000 0.440 348 S N -0.680 115.006 115.700 -0.024 0.000 2.461 348 S HA 0.004 4.474 4.470 -0.001 0.000 0.228 348 S C 2.122 176.684 174.600 -0.063 0.000 1.005 348 S CA 0.585 58.732 58.200 -0.088 0.000 0.942 348 S CB 0.023 63.221 63.200 -0.002 0.000 0.776 348 S HN 0.300 nan 8.310 nan 0.000 0.514 349 A N 1.410 124.206 122.820 -0.039 0.000 1.855 349 A HA 0.214 4.534 4.320 -0.001 0.000 0.215 349 A C 1.550 179.089 177.584 -0.076 0.000 1.191 349 A CA 1.268 53.288 52.037 -0.029 0.000 0.613 349 A CB -0.812 18.195 19.000 0.012 0.000 0.829 349 A HN 0.541 nan 8.150 nan 0.000 0.442 350 S N -1.510 114.119 115.700 -0.118 0.000 2.456 350 S HA 0.556 5.025 4.470 -0.001 0.000 0.316 350 S C 0.843 175.266 174.600 -0.296 0.000 1.089 350 S CA -0.070 58.041 58.200 -0.150 0.000 1.101 350 S CB 1.360 64.522 63.200 -0.063 0.000 0.995 350 S HN 0.741 nan 8.310 nan 0.000 0.468 351 A N 4.042 126.673 122.820 -0.315 0.000 1.972 351 A HA -0.033 4.287 4.320 -0.001 0.000 0.219 351 A C 1.874 179.236 177.584 -0.370 0.000 1.169 351 A CA 1.876 53.656 52.037 -0.428 0.000 0.635 351 A CB -0.796 17.983 19.000 -0.369 0.000 0.810 351 A HN 0.871 nan 8.150 nan 0.000 0.446 352 E N -0.087 119.955 120.200 -0.263 0.000 2.070 352 E HA -0.211 4.138 4.350 -0.001 0.000 0.197 352 E C 1.739 178.145 176.600 -0.323 0.000 1.004 352 E CA 1.639 57.906 56.400 -0.221 0.000 0.805 352 E CB -0.401 29.245 29.700 -0.090 0.000 0.744 352 E HN 0.460 nan 8.360 nan 0.000 0.451 353 L N 0.304 121.238 121.223 -0.481 0.000 2.217 353 L HA 0.075 4.414 4.340 -0.001 0.000 0.211 353 L C 2.377 179.021 176.870 -0.378 0.000 1.107 353 L CA 1.601 56.112 54.840 -0.549 0.000 0.783 353 L CB -0.338 41.284 42.059 -0.729 0.000 0.919 353 L HN 0.071 nan 8.230 nan 0.000 0.442 354 R N -1.086 119.135 120.500 -0.464 0.000 2.090 354 R HA -0.152 4.188 4.340 -0.001 0.000 0.228 354 R C 2.353 178.243 176.300 -0.684 0.000 1.110 354 R CA 1.488 57.200 56.100 -0.647 0.000 0.973 354 R CB -0.228 29.558 30.300 -0.857 0.000 0.869 354 R HN 0.541 nan 8.270 nan 0.000 0.440 355 Q N 0.260 119.777 119.800 -0.473 0.000 2.020 355 Q HA -0.233 4.107 4.340 -0.001 0.000 0.202 355 Q C 2.054 177.980 176.000 -0.123 0.000 0.982 355 Q CA 1.944 57.573 55.803 -0.289 0.000 0.838 355 Q CB 0.074 28.690 28.738 -0.202 0.000 0.899 355 Q HN 0.486 nan 8.270 nan 0.000 0.423 356 Q N -0.531 119.199 119.800 -0.117 0.000 2.096 356 Q HA -0.145 4.194 4.340 -0.001 0.000 0.204 356 Q C 2.254 178.272 176.000 0.029 0.000 0.982 356 Q CA 1.803 57.586 55.803 -0.033 0.000 0.850 356 Q CB 0.003 28.717 28.738 -0.040 0.000 0.901 356 Q HN 0.238 nan 8.270 nan 0.000 0.422 357 S N 0.113 115.825 115.700 0.020 0.000 2.355 357 S HA -0.097 4.372 4.470 -0.001 0.000 0.222 357 S C 1.559 176.340 174.600 0.300 0.000 1.031 357 S CA 0.904 59.208 58.200 0.174 0.000 0.993 357 S CB -0.232 63.074 63.200 0.176 0.000 0.859 357 S HN 0.249 nan 8.310 nan 0.000 0.453 358 F N 2.092 121.987 119.950 -0.092 0.000 2.126 358 F HA -0.052 4.474 4.527 -0.001 0.000 0.299 358 F C 2.616 178.409 175.800 -0.010 0.000 1.096 358 F CA 0.226 58.216 58.000 -0.017 0.000 1.255 358 F CB -1.428 37.566 39.000 -0.010 0.000 0.997 358 F HN 0.179 nan 8.300 nan 0.000 0.479 359 A N -0.059 122.849 122.820 0.148 0.000 1.883 359 A HA -0.138 4.182 4.320 -0.001 0.000 0.217 359 A C 2.506 180.040 177.584 -0.083 0.000 1.186 359 A CA 2.012 54.001 52.037 -0.080 0.000 0.624 359 A CB -1.250 17.748 19.000 -0.004 0.000 0.822 359 A HN 0.158 nan 8.150 nan 0.000 0.444 360 V N -0.104 119.819 119.914 0.016 0.000 2.220 360 V HA -0.301 3.819 4.120 -0.001 0.000 0.246 360 V C 3.072 179.156 176.094 -0.017 0.000 1.049 360 V CA 2.217 64.525 62.300 0.013 0.000 1.003 360 V CB -1.351 30.504 31.823 0.054 0.000 0.634 360 V HN 0.642 nan 8.190 nan 0.000 0.444 361 A N -0.128 122.703 122.820 0.019 0.000 2.042 361 A HA -0.234 4.086 4.320 -0.001 0.000 0.222 361 A C 2.314 179.879 177.584 -0.031 0.000 1.167 361 A CA 2.203 54.212 52.037 -0.047 0.000 0.649 361 A CB -0.825 18.249 19.000 0.124 0.000 0.809 361 A HN 0.717 nan 8.150 nan 0.000 0.457 362 A N -0.748 122.046 122.820 -0.043 0.000 2.076 362 A HA -0.007 4.312 4.320 -0.001 0.000 0.220 362 A C 0.760 178.325 177.584 -0.031 0.000 1.160 362 A CA 1.360 53.360 52.037 -0.061 0.000 0.653 362 A CB -0.244 18.608 19.000 -0.248 0.000 0.801 362 A HN 0.549 nan 8.150 nan 0.000 0.455 373 A N -0.226 122.686 122.820 0.153 0.000 2.275 373 A HA 0.356 4.676 4.320 -0.001 0.000 0.212 373 A C 1.594 179.300 177.584 0.204 0.000 1.201 373 A CA 1.021 53.199 52.037 0.235 0.000 0.843 373 A CB -0.130 18.991 19.000 0.203 0.000 0.873 373 A HN 0.615 nan 8.150 nan 0.000 0.492 374 L N 0.773 122.070 121.223 0.122 0.000 1.955 374 L HA -0.205 4.135 4.340 -0.001 0.000 0.213 374 L C 2.653 179.564 176.870 0.068 0.000 1.072 374 L CA 3.215 58.099 54.840 0.074 0.000 0.755 374 L CB -1.156 40.939 42.059 0.060 0.000 0.888 374 L HN 0.490 nan 8.230 nan 0.000 0.432 375 T N -2.345 112.242 114.554 0.055 0.000 2.653 375 T HA -0.361 3.989 4.350 -0.001 0.000 0.268 375 T C 1.734 176.433 174.700 -0.001 0.000 1.035 375 T CA 1.827 63.898 62.100 -0.048 0.000 1.154 375 T CB -1.610 67.131 68.868 -0.211 0.000 0.862 375 T HN 0.708 nan 8.240 nan 0.000 0.441 376 W N 2.744 124.028 121.300 -0.027 0.000 2.315 376 W HA -0.272 4.387 4.660 -0.001 0.000 0.323 376 W C 2.325 178.821 176.519 -0.038 0.000 1.233 376 W CA 1.593 58.976 57.345 0.064 0.000 1.267 376 W CB -0.547 28.993 29.460 0.133 0.000 1.160 376 W HN 0.329 nan 8.180 nan 0.000 0.474 377 N N 1.041 119.648 118.700 -0.155 0.000 2.149 377 N HA -0.227 4.512 4.740 -0.001 0.000 0.188 377 N C 1.201 176.580 175.510 -0.218 0.000 1.019 377 N CA 1.893 54.762 53.050 -0.301 0.000 0.857 377 N CB -0.669 37.751 38.487 -0.111 0.000 0.997 377 N HN 0.346 nan 8.380 nan 0.000 0.426 378 N N 0.045 118.687 118.700 -0.097 0.000 2.364 378 N HA -0.065 4.675 4.740 -0.001 0.000 0.183 378 N C 1.579 177.063 175.510 -0.043 0.000 1.022 378 N CA 0.636 53.665 53.050 -0.036 0.000 0.883 378 N CB 0.104 38.598 38.487 0.011 0.000 0.965 378 N HN 0.285 nan 8.380 nan 0.000 0.438 379 L N -0.665 120.486 121.223 -0.121 0.000 2.253 379 L HA 0.111 4.450 4.340 -0.001 0.000 0.205 379 L C 2.276 179.026 176.870 -0.200 0.000 1.078 379 L CA 0.310 55.124 54.840 -0.043 0.000 0.805 379 L CB -0.074 42.036 42.059 0.086 0.000 0.963 379 L HN -0.029 nan 8.230 nan 0.000 0.459 380 R N 0.695 120.850 120.500 -0.574 0.000 2.127 380 R HA -0.141 4.199 4.340 -0.001 0.000 0.238 380 R C 2.195 178.387 176.300 -0.180 0.000 1.134 380 R CA 1.411 57.200 56.100 -0.519 0.000 0.975 380 R CB -0.040 29.833 30.300 -0.713 0.000 0.865 380 R HN 0.215 nan 8.270 nan 0.000 0.447 381 K N -1.454 118.881 120.400 -0.109 0.000 2.076 381 K HA -0.014 4.306 4.320 -0.001 0.000 0.204 381 K C 1.763 178.419 176.600 0.093 0.000 1.051 381 K CA 1.625 57.926 56.287 0.024 0.000 0.949 381 K CB 0.080 32.608 32.500 0.047 0.000 0.726 381 K HN 0.141 nan 8.250 nan 0.000 0.443 382 T N 1.902 116.508 114.554 0.085 0.000 2.946 382 T HA -0.123 4.227 4.350 -0.001 0.000 0.271 382 T C 1.609 176.408 174.700 0.165 0.000 1.104 382 T CA 0.851 63.028 62.100 0.127 0.000 1.114 382 T CB -0.037 68.906 68.868 0.124 0.000 0.867 382 T HN 0.085 nan 8.240 nan 0.000 0.513 383 L N 0.058 121.385 121.223 0.172 0.000 2.145 383 L HA 0.335 4.675 4.340 -0.001 0.000 0.201 383 L C 2.111 179.105 176.870 0.207 0.000 1.075 383 L CA 1.088 56.062 54.840 0.225 0.000 0.773 383 L CB -0.463 41.754 42.059 0.264 0.000 0.936 383 L HN 0.144 nan 8.230 nan 0.000 0.451 384 L N -0.967 120.356 121.223 0.168 0.000 2.013 384 L HA -0.270 4.070 4.340 -0.001 0.000 0.212 384 L C 2.416 179.430 176.870 0.241 0.000 1.073 384 L CA 1.659 56.620 54.840 0.202 0.000 0.753 384 L CB -0.401 41.781 42.059 0.204 0.000 0.890 384 L HN 0.170 nan 8.230 nan 0.000 0.432 385 V N -1.045 119.006 119.914 0.228 0.000 2.343 385 V HA -0.328 3.792 4.120 -0.001 0.000 0.247 385 V C 2.349 178.506 176.094 0.106 0.000 1.051 385 V CA 2.149 64.566 62.300 0.194 0.000 1.036 385 V CB -0.797 31.147 31.823 0.202 0.000 0.654 385 V HN 0.555 nan 8.190 nan 0.000 0.451 386 H N -0.007 119.087 119.070 0.040 0.000 2.389 386 H HA -0.123 4.432 4.556 -0.001 0.000 0.299 386 H C 2.327 177.652 175.328 -0.005 0.000 1.081 386 H CA 1.979 58.025 56.048 -0.003 0.000 1.345 386 H CB 0.051 29.819 29.762 0.009 0.000 1.393 386 H HN 0.467 nan 8.280 nan 0.000 0.520 387 Q N -0.339 119.460 119.800 -0.001 0.000 2.049 387 Q HA -0.048 4.292 4.340 -0.001 0.000 0.198 387 Q C 2.577 178.518 176.000 -0.099 0.000 0.971 387 Q CA 1.084 56.837 55.803 -0.082 0.000 0.833 387 Q CB -0.114 28.620 28.738 -0.007 0.000 0.896 387 Q HN 0.597 nan 8.270 nan 0.000 0.434 388 A N 0.327 123.182 122.820 0.059 0.000 1.908 388 A HA -0.233 4.086 4.320 -0.001 0.000 0.218 388 A C 2.176 179.773 177.584 0.023 0.000 1.181 388 A CA 1.874 54.054 52.037 0.238 0.000 0.627 388 A CB -0.863 18.426 19.000 0.482 0.000 0.818 388 A HN 0.301 nan 8.150 nan 0.000 0.445 389 S N -1.145 114.481 115.700 -0.122 0.000 2.469 389 S HA -0.103 4.366 4.470 -0.001 0.000 0.238 389 S C 1.580 176.027 174.600 -0.255 0.000 0.998 389 S CA 1.382 59.444 58.200 -0.229 0.000 0.957 389 S CB -0.237 62.813 63.200 -0.250 0.000 0.764 389 S HN 0.546 nan 8.310 nan 0.000 0.514 390 E N -0.865 119.170 120.200 -0.275 0.000 2.431 390 E HA 0.288 4.638 4.350 -0.001 0.000 0.200 390 E C 1.379 177.880 176.600 -0.165 0.000 0.995 390 E CA 0.713 56.950 56.400 -0.272 0.000 0.915 390 E CB 0.702 30.171 29.700 -0.385 0.000 0.930 390 E HN 0.510 nan 8.360 nan 0.000 0.496 391 G N 0.043 108.770 108.800 -0.121 0.000 3.246 391 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.218 391 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.218 391 G C 0.849 175.701 174.900 -0.080 0.000 0.978 391 G CA 0.019 45.073 45.100 -0.078 0.000 0.825 391 G HN 0.182 nan 8.290 nan 0.000 0.546 392 L N 0.267 121.391 121.223 -0.166 0.000 2.450 392 L HA 0.235 4.575 4.340 -0.001 0.000 0.225 392 L C 1.571 178.147 176.870 -0.489 0.000 1.145 392 L CA 1.836 56.464 54.840 -0.352 0.000 0.801 392 L CB -0.705 41.051 42.059 -0.506 0.000 0.924 392 L HN 0.443 nan 8.230 nan 0.000 0.447 393 F N -1.695 118.289 119.950 0.056 0.000 2.767 393 F HA 0.084 4.610 4.527 -0.001 0.000 0.323 393 F C 1.593 177.457 175.800 0.107 0.000 1.091 393 F CA -0.564 57.493 58.000 0.095 0.000 1.192 393 F CB 0.250 39.334 39.000 0.139 0.000 1.056 393 F HN -0.018 nan 8.300 nan 0.000 0.571 394 D N 0.646 121.175 120.400 0.215 0.000 2.292 394 D HA -0.235 4.404 4.640 -0.001 0.000 0.205 394 D C 0.544 176.934 176.300 0.151 0.000 0.994 394 D CA 1.444 55.538 54.000 0.158 0.000 0.897 394 D CB -0.455 40.386 40.800 0.069 0.000 0.907 394 D HN 0.417 nan 8.370 nan 0.000 0.467 395 N N -0.125 118.665 118.700 0.149 0.000 2.401 395 N HA 0.046 4.785 4.740 -0.001 0.000 0.264 395 N C -0.567 175.038 175.510 0.157 0.000 1.238 395 N CA -0.058 53.069 53.050 0.129 0.000 0.889 395 N CB 0.823 39.361 38.487 0.084 0.000 1.196 395 N HN -0.114 nan 8.380 nan 0.000 0.511 396 D N -0.013 120.516 120.400 0.215 0.000 3.888 396 D HA -0.036 4.604 4.640 -0.001 0.000 0.271 396 D C 1.199 177.618 176.300 0.197 0.000 1.399 396 D CA -0.028 54.105 54.000 0.223 0.000 0.775 396 D CB -0.259 40.733 40.800 0.321 0.000 1.356 396 D HN 0.197 nan 8.370 nan 0.000 0.753 397 T N -3.233 111.426 114.554 0.174 0.000 2.849 397 T HA -0.083 4.266 4.350 -0.001 0.000 0.270 397 T C 2.041 176.742 174.700 0.002 0.000 1.066 397 T CA 1.402 63.588 62.100 0.144 0.000 1.130 397 T CB -0.226 68.760 68.868 0.196 0.000 0.864 397 T HN 0.188 nan 8.240 nan 0.000 0.481 398 G N 1.380 110.177 108.800 -0.005 0.000 2.440 398 G HA2 0.016 3.975 3.960 -0.001 0.000 0.218 398 G HA3 0.016 3.975 3.960 -0.001 0.000 0.218 398 G C 1.878 176.710 174.900 -0.113 0.000 1.154 398 G CA 0.802 45.864 45.100 -0.063 0.000 0.767 398 G HN 0.750 nan 8.290 nan 0.000 0.552 399 A N 0.240 122.992 122.820 -0.114 0.000 1.929 399 A HA 0.214 4.533 4.320 -0.001 0.000 0.216 399 A C 2.371 179.620 177.584 -0.557 0.000 1.176 399 A CA 0.922 52.783 52.037 -0.293 0.000 0.628 399 A CB -0.358 18.515 19.000 -0.211 0.000 0.816 399 A HN 0.341 nan 8.150 nan 0.000 0.444 400 L N -0.434 120.528 121.223 -0.435 0.000 1.956 400 L HA -0.248 4.091 4.340 -0.001 0.000 0.216 400 L C 2.635 179.534 176.870 0.049 0.000 1.073 400 L CA 1.937 56.684 54.840 -0.156 0.000 0.762 400 L CB -0.616 41.577 42.059 0.224 0.000 0.889 400 L HN 0.433 nan 8.230 nan 0.000 0.433 401 L N -1.007 120.150 121.223 -0.110 0.000 2.051 401 L HA -0.332 4.007 4.340 -0.001 0.000 0.214 401 L C 2.791 179.543 176.870 -0.196 0.000 1.076 401 L CA 1.621 56.297 54.840 -0.273 0.000 0.758 401 L CB -0.709 41.106 42.059 -0.406 0.000 0.890 401 L HN 0.287 nan 8.230 nan 0.000 0.433 402 S N -0.089 115.491 115.700 -0.199 0.000 2.353 402 S HA -0.215 4.255 4.470 -0.001 0.000 0.222 402 S C 1.888 176.405 174.600 -0.137 0.000 1.035 402 S CA 1.713 59.800 58.200 -0.188 0.000 1.025 402 S CB -0.296 62.808 63.200 -0.160 0.000 0.902 402 S HN 0.306 nan 8.310 nan 0.000 0.440 403 L N 1.680 122.852 121.223 -0.086 0.000 2.083 403 L HA 0.100 4.439 4.340 -0.001 0.000 0.209 403 L C 2.240 179.128 176.870 0.031 0.000 1.083 403 L CA 2.186 57.053 54.840 0.045 0.000 0.752 403 L CB -1.398 40.759 42.059 0.164 0.000 0.899 403 L HN 0.358 nan 8.230 nan 0.000 0.433 404 G N -0.680 108.111 108.800 -0.016 0.000 2.459 404 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.217 404 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.217 404 G C 1.777 176.626 174.900 -0.084 0.000 1.183 404 G CA 0.864 45.848 45.100 -0.194 0.000 0.776 404 G HN 0.393 nan 8.290 nan 0.000 0.552 405 R N 0.509 120.831 120.500 -0.296 0.000 2.081 405 R HA 0.033 4.372 4.340 -0.001 0.000 0.235 405 R C 1.625 177.748 176.300 -0.295 0.000 1.131 405 R CA 0.766 56.507 56.100 -0.599 0.000 0.960 405 R CB -0.272 29.588 30.300 -0.734 0.000 0.856 405 R HN 0.483 nan 8.270 nan 0.000 0.436 409 R N 0.995 121.290 120.500 -0.341 0.000 2.092 409 R HA 0.014 4.353 4.340 -0.001 0.000 0.231 409 R C 1.904 178.069 176.300 -0.226 0.000 1.119 409 R CA 2.036 57.949 56.100 -0.311 0.000 0.970 409 R CB -0.401 29.787 30.300 -0.187 0.000 0.864 409 R HN 0.348 nan 8.270 nan 0.000 0.440 410 L N 0.269 121.422 121.223 -0.117 0.000 2.056 410 L HA -0.154 4.186 4.340 -0.001 0.000 0.207 410 L C 2.472 179.357 176.870 0.025 0.000 1.078 410 L CA 1.282 56.156 54.840 0.056 0.000 0.749 410 L CB -0.438 41.696 42.059 0.125 0.000 0.901 410 L HN 0.273 nan 8.230 nan 0.000 0.433 411 E N 0.544 120.673 120.200 -0.119 0.000 2.077 411 E HA -0.211 4.139 4.350 -0.001 0.000 0.193 411 E C 2.290 178.747 176.600 -0.237 0.000 0.989 411 E CA 1.216 57.533 56.400 -0.138 0.000 0.800 411 E CB 0.018 29.641 29.700 -0.128 0.000 0.746 411 E HN 0.478 nan 8.360 nan 0.000 0.452 412 I N 0.742 121.080 120.570 -0.387 0.000 2.353 412 I HA -0.244 3.925 4.170 -0.001 0.000 0.248 412 I C 2.278 178.247 176.117 -0.246 0.000 1.119 412 I CA 0.591 61.666 61.300 -0.375 0.000 1.417 412 I CB -0.052 37.629 38.000 -0.531 0.000 1.078 412 I HN 0.123 nan 8.210 nan 0.000 0.421 413 L N 0.463 121.587 121.223 -0.164 0.000 2.141 413 L HA -0.214 4.126 4.340 -0.001 0.000 0.209 413 L C 2.587 179.444 176.870 -0.021 0.000 1.094 413 L CA 1.387 56.194 54.840 -0.055 0.000 0.763 413 L CB -0.561 41.585 42.059 0.145 0.000 0.908 413 L HN 0.366 nan 8.230 nan 0.000 0.437 414 E N 0.644 120.724 120.200 -0.200 0.000 2.038 414 E HA -0.268 4.082 4.350 -0.001 0.000 0.195 414 E C 1.598 178.043 176.600 -0.259 0.000 1.000 414 E CA 1.864 57.938 56.400 -0.543 0.000 0.803 414 E CB 0.047 29.392 29.700 -0.593 0.000 0.750 414 E HN 0.411 nan 8.360 nan 0.000 0.448 415 D N 0.710 121.001 120.400 -0.183 0.000 2.123 415 D HA -0.187 4.452 4.640 -0.001 0.000 0.196 415 D C 2.134 178.376 176.300 -0.097 0.000 0.992 415 D CA 1.146 55.074 54.000 -0.120 0.000 0.833 415 D CB -0.352 40.383 40.800 -0.108 0.000 0.954 415 D HN 0.361 nan 8.370 nan 0.000 0.455 416 I N 1.210 121.701 120.570 -0.131 0.000 2.179 416 I HA -0.275 3.895 4.170 -0.001 0.000 0.242 416 I C 2.514 178.637 176.117 0.011 0.000 1.088 416 I CA 1.212 62.430 61.300 -0.137 0.000 1.357 416 I CB -0.206 37.592 38.000 -0.338 0.000 1.051 416 I HN -0.054 nan 8.210 nan 0.000 0.409 417 A N 0.719 123.605 122.820 0.109 0.000 1.898 417 A HA -0.239 4.081 4.320 -0.001 0.000 0.216 417 A C 2.376 180.020 177.584 0.100 0.000 1.181 417 A CA 1.667 53.859 52.037 0.258 0.000 0.620 417 A CB -0.668 18.523 19.000 0.317 0.000 0.819 417 A HN 0.414 nan 8.150 nan 0.000 0.442 418 R N -0.585 119.921 120.500 0.011 0.000 2.341 418 R HA -0.130 4.210 4.340 -0.001 0.000 0.213 418 R C 0.071 176.376 176.300 0.009 0.000 1.082 418 R CA 1.583 57.679 56.100 -0.006 0.000 1.017 418 R CB -0.163 30.111 30.300 -0.044 0.000 0.860 418 R HN 0.382 nan 8.270 nan 0.000 0.473 419 D N -0.581 119.832 120.400 0.021 0.000 2.449 419 D HA -0.015 4.624 4.640 -0.001 0.000 0.210 419 D C 1.151 177.478 176.300 0.045 0.000 1.094 419 D CA 0.119 54.131 54.000 0.020 0.000 0.846 419 D CB 0.299 41.100 40.800 0.001 0.000 1.003 419 D HN -0.004 nan 8.370 nan 0.000 0.504 420 K N 1.379 121.829 120.400 0.082 0.000 2.137 420 K HA 0.019 4.339 4.320 -0.001 0.000 0.202 420 K C 1.131 177.765 176.600 0.058 0.000 1.052 420 K CA 0.271 56.617 56.287 0.098 0.000 0.961 420 K CB 0.096 32.702 32.500 0.176 0.000 0.741 420 K HN 0.140 nan 8.250 nan 0.000 0.452 430 I N 2.435 123.053 120.570 0.080 0.000 2.530 430 I HA -0.184 3.986 4.170 -0.001 0.000 0.257 430 I C 1.818 178.008 176.117 0.122 0.000 1.179 430 I CA 1.509 62.892 61.300 0.137 0.000 1.440 430 I CB -1.089 36.977 38.000 0.110 0.000 1.087 430 I HN 0.299 nan 8.210 nan 0.000 0.440 431 E N 0.737 120.974 120.200 0.062 0.000 2.072 431 E HA -0.120 4.230 4.350 -0.001 0.000 0.191 431 E C 2.396 178.991 176.600 -0.008 0.000 0.985 431 E CA 0.968 57.380 56.400 0.020 0.000 0.801 431 E CB -0.025 29.675 29.700 -0.000 0.000 0.750 431 E HN 0.280 nan 8.360 nan 0.000 0.452 432 V N 0.856 120.771 119.914 0.001 0.000 2.427 432 V HA -0.244 3.876 4.120 -0.001 0.000 0.248 432 V C 2.018 178.125 176.094 0.021 0.000 1.051 432 V CA 1.488 63.740 62.300 -0.080 0.000 1.048 432 V CB -0.550 31.256 31.823 -0.027 0.000 0.666 432 V HN 0.294 nan 8.190 nan 0.000 0.456 433 Y N 0.888 121.206 120.300 0.030 0.000 2.097 433 Y HA -0.225 4.324 4.550 -0.000 0.000 0.282 433 Y C 2.243 178.184 175.900 0.068 0.000 1.152 433 Y CA 1.484 59.650 58.100 0.109 0.000 1.136 433 Y CB -0.642 37.863 38.460 0.074 0.000 0.975 433 Y HN 0.141 nan 8.280 nan 0.000 0.498 434 L N -0.583 120.631 121.223 -0.015 0.000 2.042 434 L HA -0.247 4.092 4.340 -0.001 0.000 0.210 434 L C 2.768 179.576 176.870 -0.104 0.000 1.076 434 L CA 1.148 55.910 54.840 -0.130 0.000 0.749 434 L CB -1.180 40.837 42.059 -0.070 0.000 0.893 434 L HN 0.272 nan 8.230 nan 0.000 0.432 435 A N 0.573 123.324 122.820 -0.114 0.000 1.859 435 A HA -0.267 4.053 4.320 -0.001 0.000 0.218 435 A C 2.015 179.524 177.584 -0.125 0.000 1.209 435 A CA 2.022 53.955 52.037 -0.174 0.000 0.639 435 A CB -1.027 17.788 19.000 -0.309 0.000 0.835 435 A HN 0.253 nan 8.150 nan 0.000 0.450 436 F N -0.345 119.595 119.950 -0.017 0.000 2.025 436 F HA -0.263 4.263 4.527 -0.001 0.000 0.297 436 F C 2.644 178.402 175.800 -0.072 0.000 1.132 436 F CA 1.757 59.745 58.000 -0.021 0.000 1.191 436 F CB -1.312 37.709 39.000 0.034 0.000 0.963 436 F HN 0.392 nan 8.300 nan 0.000 0.481 437 Q N -0.327 119.509 119.800 0.060 0.000 2.103 437 Q HA -0.207 4.132 4.340 -0.001 0.000 0.213 437 Q C 0.833 176.793 176.000 -0.066 0.000 1.008 437 Q CA 2.202 57.936 55.803 -0.115 0.000 0.879 437 Q CB -0.430 28.102 28.738 -0.343 0.000 0.946 437 Q HN 0.387 nan 8.270 nan 0.000 0.413 441 A N 0.801 123.606 122.820 -0.025 0.000 1.865 441 A HA -0.211 4.108 4.320 -0.001 0.000 0.217 441 A C 1.940 179.503 177.584 -0.035 0.000 1.191 441 A CA 2.220 54.234 52.037 -0.037 0.000 0.623 441 A CB -0.256 18.721 19.000 -0.038 0.000 0.826 441 A HN 0.474 nan 8.150 nan 0.000 0.444 442 E N -0.446 119.737 120.200 -0.028 0.000 2.017 442 E HA -0.205 4.145 4.350 -0.001 0.000 0.193 442 E C 2.167 178.748 176.600 -0.033 0.000 0.997 442 E CA 1.508 57.892 56.400 -0.027 0.000 0.804 442 E CB -0.199 29.488 29.700 -0.021 0.000 0.757 442 E HN 0.564 nan 8.360 nan 0.000 0.448 443 K N 0.283 120.665 120.400 -0.030 0.000 2.152 443 K HA -0.110 4.210 4.320 -0.001 0.000 0.206 443 K C 1.832 178.403 176.600 -0.048 0.000 1.048 443 K CA 0.849 57.115 56.287 -0.034 0.000 0.933 443 K CB 0.004 32.488 32.500 -0.026 0.000 0.721 443 K HN 0.116 nan 8.250 nan 0.000 0.447 444 L N 0.545 121.736 121.223 -0.054 0.000 2.667 444 L HA 0.050 4.389 4.340 -0.001 0.000 0.232 444 L C -0.358 176.463 176.870 -0.081 0.000 1.138 444 L CA -0.022 54.774 54.840 -0.073 0.000 0.921 444 L CB 0.036 42.047 42.059 -0.080 0.000 1.180 444 L HN 0.180 nan 8.230 nan 0.000 0.487 445 Q N -0.919 118.841 119.800 -0.067 0.000 2.475 445 Q HA -0.211 4.129 4.340 -0.001 0.000 0.280 445 Q C -0.237 175.723 176.000 -0.066 0.000 1.234 445 Q CA 0.287 56.050 55.803 -0.066 0.000 0.873 445 Q CB -1.779 26.913 28.738 -0.078 0.000 1.256 445 Q HN 0.158 nan 8.270 nan 0.000 0.475 446 L N 1.171 122.357 121.223 -0.061 0.000 2.436 446 L HA 0.064 4.404 4.340 -0.001 0.000 0.244 446 L C 1.643 178.486 176.870 -0.045 0.000 1.396 446 L CA 1.377 56.181 54.840 -0.059 0.000 1.217 446 L CB -0.439 41.582 42.059 -0.063 0.000 1.420 446 L HN 0.477 nan 8.230 nan 0.000 0.434 447 S N -1.072 114.606 115.700 -0.038 0.000 2.440 447 S HA -0.093 4.377 4.470 -0.001 0.000 0.238 447 S C 1.089 175.676 174.600 -0.021 0.000 1.010 447 S CA 0.859 59.045 58.200 -0.024 0.000 0.972 447 S CB -0.511 62.679 63.200 -0.016 0.000 0.774 447 S HN 0.635 nan 8.310 nan 0.000 0.501 462 T N 0.882 115.436 114.554 0.001 0.000 2.856 462 T HA 0.510 4.860 4.350 -0.001 0.000 0.306 462 T C 1.668 176.385 174.700 0.029 0.000 1.062 462 T CA 0.729 62.837 62.100 0.012 0.000 1.083 462 T CB 1.661 70.541 68.868 0.020 0.000 0.984 462 T HN 0.905 nan 8.240 nan 0.000 0.542 463 A N 3.200 126.032 122.820 0.020 0.000 1.986 463 A HA -0.151 4.169 4.320 -0.001 0.000 0.220 463 A C 2.223 179.828 177.584 0.036 0.000 1.171 463 A CA 2.438 54.490 52.037 0.024 0.000 0.640 463 A CB -1.270 17.737 19.000 0.013 0.000 0.811 463 A HN 0.934 nan 8.150 nan 0.000 0.451 464 N N -0.139 118.581 118.700 0.034 0.000 2.188 464 N HA -0.127 4.612 4.740 -0.001 0.000 0.184 464 N C 1.160 176.705 175.510 0.058 0.000 1.018 464 N CA 1.567 54.638 53.050 0.035 0.000 0.858 464 N CB -0.235 38.268 38.487 0.026 0.000 0.989 464 N HN 0.381 nan 8.380 nan 0.000 0.426 465 D N -0.023 120.433 120.400 0.095 0.000 2.144 465 D HA -0.096 4.544 4.640 -0.001 0.000 0.199 465 D C 1.936 178.365 176.300 0.216 0.000 0.984 465 D CA 0.640 54.745 54.000 0.176 0.000 0.834 465 D CB -0.167 40.788 40.800 0.259 0.000 0.955 465 D HN 0.326 nan 8.370 nan 0.000 0.465 466 L N 0.411 121.750 121.223 0.194 0.000 2.005 466 L HA -0.121 4.218 4.340 -0.001 0.000 0.207 466 L C 2.668 179.575 176.870 0.061 0.000 1.072 466 L CA 1.070 56.014 54.840 0.175 0.000 0.744 466 L CB -0.257 41.879 42.059 0.129 0.000 0.895 466 L HN -0.034 nan 8.230 nan 0.000 0.433 467 R N -0.477 120.045 120.500 0.037 0.000 2.070 467 R HA -0.124 4.216 4.340 -0.001 0.000 0.233 467 R C 2.230 178.522 176.300 -0.015 0.000 1.137 467 R CA 1.940 58.043 56.100 0.005 0.000 0.945 467 R CB -1.078 29.225 30.300 0.006 0.000 0.845 467 R HN 0.351 nan 8.270 nan 0.000 0.430 468 T N 1.308 115.858 114.554 -0.007 0.000 2.685 468 T HA -0.204 4.145 4.350 -0.001 0.000 0.268 468 T C 1.906 176.560 174.700 -0.077 0.000 1.034 468 T CA 1.882 63.965 62.100 -0.029 0.000 1.149 468 T CB -0.215 68.647 68.868 -0.009 0.000 0.860 468 T HN 0.441 nan 8.240 nan 0.000 0.449 469 A N 0.692 123.443 122.820 -0.115 0.000 2.021 469 A HA 0.066 4.386 4.320 -0.001 0.000 0.216 469 A C 2.157 179.628 177.584 -0.188 0.000 1.163 469 A CA 1.340 53.235 52.037 -0.238 0.000 0.676 469 A CB -0.429 18.253 19.000 -0.530 0.000 0.818 469 A HN 0.605 nan 8.150 nan 0.000 0.453 470 E N 0.472 120.602 120.200 -0.117 0.000 2.118 470 E HA -0.051 4.299 4.350 -0.001 0.000 0.195 470 E C 1.251 177.799 176.600 -0.088 0.000 0.992 470 E CA 0.654 56.998 56.400 -0.093 0.000 0.804 470 E CB -0.231 29.436 29.700 -0.056 0.000 0.741 470 E HN 0.599 nan 8.360 nan 0.000 0.458 474 R N 0.698 121.152 120.500 -0.076 0.000 2.075 474 R HA -0.075 4.264 4.340 -0.001 0.000 0.232 474 R C 2.409 178.694 176.300 -0.024 0.000 1.126 474 R CA 1.648 57.716 56.100 -0.053 0.000 0.963 474 R CB -0.415 29.852 30.300 -0.055 0.000 0.858 474 R HN 0.510 nan 8.270 nan 0.000 0.435 475 S N 0.848 116.534 115.700 -0.024 0.000 2.353 475 S HA -0.174 4.296 4.470 -0.001 0.000 0.222 475 S C 1.992 176.610 174.600 0.030 0.000 1.035 475 S CA 1.321 59.519 58.200 -0.003 0.000 1.025 475 S CB -0.007 63.185 63.200 -0.013 0.000 0.902 475 S HN 0.254 nan 8.310 nan 0.000 0.440 476 R N 0.598 121.116 120.500 0.030 0.000 2.073 476 R HA -0.069 4.271 4.340 -0.001 0.000 0.234 476 R C 2.593 179.059 176.300 0.276 0.000 1.134 476 R CA 1.662 57.829 56.100 0.112 0.000 0.952 476 R CB -0.490 29.822 30.300 0.020 0.000 0.850 476 R HN 0.632 nan 8.270 nan 0.000 0.433 477 E N 0.855 121.230 120.200 0.291 0.000 2.097 477 E HA -0.252 4.097 4.350 -0.001 0.000 0.196 477 E C 1.973 178.643 176.600 0.116 0.000 1.000 477 E CA 1.218 57.804 56.400 0.311 0.000 0.804 477 E CB 0.080 29.841 29.700 0.101 0.000 0.740 477 E HN 0.224 nan 8.360 nan 0.000 0.454 478 E N 0.336 120.573 120.200 0.062 0.000 2.106 478 E HA -0.174 4.175 4.350 -0.001 0.000 0.192 478 E C 1.619 178.247 176.600 0.047 0.000 0.984 478 E CA 0.925 57.341 56.400 0.028 0.000 0.806 478 E CB -0.114 29.591 29.700 0.008 0.000 0.750 478 E HN 0.359 nan 8.360 nan 0.000 0.458 479 N N -0.563 118.178 118.700 0.068 0.000 2.322 479 N HA -0.017 4.723 4.740 -0.001 0.000 0.181 479 N C 0.777 176.332 175.510 0.074 0.000 1.088 479 N CA 0.139 53.226 53.050 0.061 0.000 0.885 479 N CB 0.529 39.050 38.487 0.056 0.000 1.013 479 N HN 0.061 nan 8.380 nan 0.000 0.472 480 E N -0.955 119.306 120.200 0.101 0.000 2.572 480 E HA 0.033 4.383 4.350 -0.001 0.000 0.220 480 E C 0.647 177.202 176.600 -0.075 0.000 0.945 480 E CA -0.306 56.152 56.400 0.096 0.000 1.070 480 E CB 0.198 30.049 29.700 0.251 0.000 1.090 480 E HN 0.159 nan 8.360 nan 0.000 0.506 481 F N 2.119 121.874 119.950 -0.324 0.000 2.084 481 F HA -0.167 4.360 4.527 -0.001 0.000 0.296 481 F C 2.144 177.810 175.800 -0.223 0.000 1.111 481 F CA 1.840 59.464 58.000 -0.627 0.000 1.224 481 F CB -0.432 38.212 39.000 -0.593 0.000 0.991 481 F HN -0.158 nan 8.300 nan 0.000 0.471 482 T N 0.089 114.473 114.554 -0.283 0.000 2.737 482 T HA -0.217 4.132 4.350 -0.001 0.000 0.269 482 T C 1.435 176.042 174.700 -0.155 0.000 1.040 482 T CA 1.763 63.704 62.100 -0.265 0.000 1.142 482 T CB -0.470 68.368 68.868 -0.051 0.000 0.861 482 T HN 0.259 nan 8.240 nan 0.000 0.456 483 D N -0.395 119.958 120.400 -0.077 0.000 2.144 483 D HA -0.031 4.609 4.640 -0.001 0.000 0.200 483 D C 1.524 177.835 176.300 0.019 0.000 0.978 483 D CA 0.551 54.560 54.000 0.015 0.000 0.833 483 D CB -0.296 40.536 40.800 0.053 0.000 0.961 483 D HN 0.558 nan 8.370 nan 0.000 0.470 484 W N 0.362 121.489 121.300 -0.289 0.000 2.378 484 W HA -0.196 4.464 4.660 -0.001 0.000 0.313 484 W C 2.061 178.415 176.519 -0.274 0.000 1.197 484 W CA 0.987 58.172 57.345 -0.268 0.000 1.304 484 W CB -0.657 28.512 29.460 -0.485 0.000 1.148 484 W HN -0.082 nan 8.180 nan 0.000 0.494 485 F N 1.631 121.336 119.950 -0.408 0.000 2.091 485 F HA -0.292 4.235 4.527 -0.001 0.000 0.299 485 F C 2.514 178.220 175.800 -0.157 0.000 1.103 485 F CA 2.587 60.306 58.000 -0.468 0.000 1.228 485 F CB -0.980 37.484 39.000 -0.892 0.000 0.984 485 F HN -0.231 nan 8.300 nan 0.000 0.477 486 S N 0.340 116.066 115.700 0.042 0.000 2.441 486 S HA -0.190 4.280 4.470 -0.001 0.000 0.242 486 S C 1.740 176.472 174.600 0.221 0.000 1.018 486 S CA 1.502 59.853 58.200 0.252 0.000 0.988 486 S CB -0.455 62.899 63.200 0.257 0.000 0.778 486 S HN 0.418 nan 8.310 nan 0.000 0.498 487 L N -1.318 119.854 121.223 -0.086 0.000 2.766 487 L HA 0.290 4.629 4.340 -0.001 0.000 0.242 487 L C 0.124 176.621 176.870 -0.621 0.000 1.136 487 L CA -0.426 54.273 54.840 -0.236 0.000 0.933 487 L CB 0.129 42.105 42.059 -0.138 0.000 1.241 487 L HN 0.334 nan 8.230 nan 0.000 0.522 488 W N 1.572 122.334 121.300 -0.897 0.000 2.304 488 W HA 0.322 4.981 4.660 -0.001 0.000 0.313 488 W C 1.394 177.460 176.519 -0.755 0.000 1.323 488 W CA -0.499 56.311 57.345 -0.890 0.000 1.223 488 W CB 1.002 29.912 29.460 -0.917 0.000 1.237 488 W HN 0.006 nan 8.180 nan 0.000 0.535 489 G N 6.042 114.394 108.800 -0.746 0.000 2.491 489 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.218 489 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.218 489 G C -0.835 173.660 174.900 -0.674 0.000 1.180 489 G CA 1.355 46.069 45.100 -0.643 0.000 0.774 489 G HN 0.460 nan 8.290 nan 0.000 0.562 490 P HA -0.144 nan 4.420 nan 0.000 0.215 490 P C 1.592 178.618 177.300 -0.456 0.000 1.153 490 P CA 1.089 63.739 63.100 -0.749 0.000 0.853 490 P CB -0.237 30.803 31.700 -1.100 0.000 0.788 491 W N 0.217 121.098 121.300 -0.698 0.000 2.363 491 W HA -0.205 4.454 4.660 -0.001 0.000 0.296 491 W C 1.809 178.177 176.519 -0.252 0.000 1.212 491 W CA 1.338 58.436 57.345 -0.411 0.000 1.260 491 W CB -0.685 28.370 29.460 -0.675 0.000 1.131 491 W HN 0.155 nan 8.180 nan 0.000 0.530 492 H N -0.160 118.599 119.070 -0.518 0.000 2.321 492 H HA -0.138 4.417 4.556 -0.001 0.000 0.300 492 H C 2.510 177.376 175.328 -0.771 0.000 1.087 492 H CA 1.169 56.792 56.048 -0.709 0.000 1.319 492 H CB -0.275 29.131 29.762 -0.595 0.000 1.379 492 H HN 0.172 nan 8.280 nan 0.000 0.501 493 A N 0.743 123.305 122.820 -0.430 0.000 1.940 493 A HA -0.151 4.169 4.320 -0.001 0.000 0.219 493 A C 2.632 179.985 177.584 -0.385 0.000 1.176 493 A CA 1.549 53.342 52.037 -0.407 0.000 0.631 493 A CB -0.818 17.991 19.000 -0.318 0.000 0.814 493 A HN 0.205 nan 8.150 nan 0.000 0.446 494 V N -0.117 119.597 119.914 -0.332 0.000 2.307 494 V HA -0.237 3.882 4.120 -0.001 0.000 0.245 494 V C 2.574 178.445 176.094 -0.371 0.000 1.045 494 V CA 1.929 64.083 62.300 -0.244 0.000 1.024 494 V CB -0.696 31.104 31.823 -0.040 0.000 0.651 494 V HN 0.576 nan 8.190 nan 0.000 0.449 495 L N -0.369 120.491 121.223 -0.605 0.000 2.012 495 L HA -0.207 4.133 4.340 -0.001 0.000 0.210 495 L C 2.607 179.193 176.870 -0.473 0.000 1.073 495 L CA 1.744 56.241 54.840 -0.572 0.000 0.748 495 L CB -0.667 41.009 42.059 -0.638 0.000 0.891 495 L HN 0.267 nan 8.230 nan 0.000 0.431 496 K N -0.303 119.663 120.400 -0.722 0.000 2.209 496 K HA -0.210 4.109 4.320 -0.001 0.000 0.204 496 K C 2.204 178.581 176.600 -0.372 0.000 1.048 496 K CA 1.195 57.051 56.287 -0.719 0.000 0.940 496 K CB -0.178 31.794 32.500 -0.880 0.000 0.729 496 K HN 0.288 nan 8.250 nan 0.000 0.451 497 R N 1.047 121.363 120.500 -0.307 0.000 2.100 497 R HA -0.060 4.279 4.340 -0.001 0.000 0.220 497 R C 1.885 178.108 176.300 -0.128 0.000 1.091 497 R CA 1.692 57.679 56.100 -0.189 0.000 0.986 497 R CB 0.146 30.346 30.300 -0.167 0.000 0.888 497 R HN 0.214 nan 8.270 nan 0.000 0.444 498 T N -2.997 111.480 114.554 -0.129 0.000 3.010 498 T HA 0.229 4.579 4.350 -0.001 0.000 0.257 498 T C 0.326 174.996 174.700 -0.050 0.000 1.020 498 T CA -0.269 61.791 62.100 -0.066 0.000 0.938 498 T CB 0.620 69.469 68.868 -0.033 0.000 1.049 498 T HN -0.005 nan 8.240 nan 0.000 0.522 499 E N 0.482 120.638 120.200 -0.073 0.000 4.120 499 E HA 0.559 4.909 4.350 -0.001 0.000 0.202 499 E C 1.137 177.745 176.600 0.013 0.000 1.067 499 E CA -0.020 56.365 56.400 -0.025 0.000 1.424 499 E CB 0.513 30.194 29.700 -0.031 0.000 1.164 499 E HN 0.402 nan 8.360 nan 0.000 0.439 500 A N 0.532 123.349 122.820 -0.004 0.000 1.903 500 A HA -0.259 4.060 4.320 -0.001 0.000 0.219 500 A C 1.650 179.292 177.584 0.096 0.000 1.191 500 A CA 2.149 54.205 52.037 0.032 0.000 0.638 500 A CB -0.195 18.804 19.000 -0.001 0.000 0.823 500 A HN 0.135 nan 8.150 nan 0.000 0.451 501 D N -1.054 119.379 120.400 0.055 0.000 2.097 501 D HA -0.108 4.532 4.640 -0.001 0.000 0.195 501 D C 2.246 178.574 176.300 0.046 0.000 0.989 501 D CA 1.176 55.203 54.000 0.045 0.000 0.827 501 D CB -0.232 40.583 40.800 0.025 0.000 0.966 501 D HN 0.386 nan 8.370 nan 0.000 0.456 502 R N -0.385 120.148 120.500 0.054 0.000 2.092 502 R HA -0.085 4.255 4.340 -0.001 0.000 0.231 502 R C 2.253 178.576 176.300 0.038 0.000 1.119 502 R CA 0.647 56.770 56.100 0.038 0.000 0.970 502 R CB -0.336 29.991 30.300 0.043 0.000 0.864 502 R HN 0.422 nan 8.270 nan 0.000 0.440 503 W N 1.405 122.647 121.300 -0.096 0.000 2.355 503 W HA -0.187 4.473 4.660 -0.001 0.000 0.309 503 W C 1.811 178.277 176.519 -0.088 0.000 1.206 503 W CA 1.735 59.009 57.345 -0.117 0.000 1.284 503 W CB -0.215 29.151 29.460 -0.157 0.000 1.145 503 W HN 0.074 nan 8.180 nan 0.000 0.502 504 A N 0.625 123.455 122.820 0.018 0.000 1.902 504 A HA -0.307 4.012 4.320 -0.001 0.000 0.217 504 A C 2.038 179.530 177.584 -0.154 0.000 1.181 504 A CA 2.015 54.020 52.037 -0.055 0.000 0.623 504 A CB -1.267 17.765 19.000 0.053 0.000 0.818 504 A HN 0.588 nan 8.150 nan 0.000 0.443 505 Q N -0.624 119.107 119.800 -0.115 0.000 2.167 505 Q HA -0.063 4.277 4.340 -0.001 0.000 0.202 505 Q C 2.037 177.915 176.000 -0.204 0.000 0.970 505 Q CA 1.356 57.088 55.803 -0.119 0.000 0.855 505 Q CB -0.283 28.414 28.738 -0.067 0.000 0.911 505 Q HN 0.593 nan 8.270 nan 0.000 0.438 506 A N 0.577 123.225 122.820 -0.286 0.000 1.930 506 A HA -0.119 4.201 4.320 -0.001 0.000 0.215 506 A C 1.832 179.072 177.584 -0.573 0.000 1.176 506 A CA 1.011 52.818 52.037 -0.384 0.000 0.632 506 A CB -0.267 18.519 19.000 -0.357 0.000 0.819 506 A HN 0.334 nan 8.150 nan 0.000 0.445 507 E N 0.584 120.363 120.200 -0.701 0.000 2.058 507 E HA -0.189 4.161 4.350 -0.001 0.000 0.194 507 E C 1.892 177.996 176.600 -0.828 0.000 0.997 507 E CA 1.333 57.246 56.400 -0.811 0.000 0.801 507 E CB -0.366 28.966 29.700 -0.614 0.000 0.746 507 E HN 0.559 nan 8.360 nan 0.000 0.450 508 E N 0.877 120.837 120.200 -0.399 0.000 2.085 508 E HA -0.194 4.156 4.350 -0.001 0.000 0.194 508 E C 2.042 178.508 176.600 -0.223 0.000 0.994 508 E CA 0.792 57.087 56.400 -0.176 0.000 0.801 508 E CB -0.363 29.299 29.700 -0.064 0.000 0.743 508 E HN 0.393 nan 8.360 nan 0.000 0.453 509 Q N 0.647 120.286 119.800 -0.268 0.000 2.124 509 Q HA -0.177 4.163 4.340 -0.001 0.000 0.202 509 Q C 2.198 178.033 176.000 -0.275 0.000 0.977 509 Q CA 1.502 57.171 55.803 -0.223 0.000 0.850 509 Q CB 0.024 28.632 28.738 -0.217 0.000 0.901 509 Q HN 0.131 nan 8.270 nan 0.000 0.429 510 K N -0.506 119.621 120.400 -0.455 0.000 2.026 510 K HA -0.192 4.128 4.320 -0.001 0.000 0.208 510 K C 1.874 178.300 176.600 -0.291 0.000 1.048 510 K CA 1.576 57.581 56.287 -0.470 0.000 0.929 510 K CB -0.168 31.909 32.500 -0.705 0.000 0.713 510 K HN 0.202 nan 8.250 nan 0.000 0.439 511 Y N 1.590 121.804 120.300 -0.142 0.000 2.224 511 Y HA -0.043 4.507 4.550 -0.001 0.000 0.289 511 Y C 1.446 177.297 175.900 -0.083 0.000 1.146 511 Y CA 0.632 58.668 58.100 -0.106 0.000 1.182 511 Y CB -0.740 37.662 38.460 -0.096 0.000 0.983 511 Y HN 0.127 nan 8.280 nan 0.000 0.524 515 E N 0.498 120.726 120.200 0.047 0.000 2.077 515 E HA -0.183 4.167 4.350 -0.001 0.000 0.193 515 E C 1.225 177.851 176.600 0.042 0.000 0.989 515 E CA 1.869 58.291 56.400 0.037 0.000 0.800 515 E CB 0.197 29.910 29.700 0.022 0.000 0.746 515 E HN 0.471 nan 8.360 nan 0.000 0.452 516 N N 0.162 118.882 118.700 0.034 0.000 2.354 516 N HA -0.073 4.666 4.740 -0.001 0.000 0.179 516 N C 0.589 176.119 175.510 0.034 0.000 1.021 516 N CA 1.126 54.191 53.050 0.025 0.000 0.887 516 N CB 0.247 38.740 38.487 0.010 0.000 0.974 516 N HN 0.352 nan 8.380 nan 0.000 0.437 517 E N -1.787 118.445 120.200 0.054 0.000 2.702 517 E HA 0.058 4.408 4.350 -0.001 0.000 0.225 517 E C 0.613 177.254 176.600 0.068 0.000 0.942 517 E CA -0.261 56.164 56.400 0.043 0.000 1.210 517 E CB 0.065 29.775 29.700 0.018 0.000 1.143 517 E HN 0.154 nan 8.360 nan 0.000 0.544 518 Y N 1.910 122.204 120.300 -0.009 0.000 2.128 518 Y HA -0.282 4.267 4.550 -0.001 0.000 0.284 518 Y C 2.573 178.471 175.900 -0.004 0.000 1.154 518 Y CA 2.156 60.253 58.100 -0.006 0.000 1.149 518 Y CB -0.094 38.366 38.460 -0.001 0.000 0.976 518 Y HN 0.042 nan 8.280 nan 0.000 0.505 519 S N -0.662 115.070 115.700 0.052 0.000 2.368 519 S HA -0.217 4.252 4.470 -0.001 0.000 0.224 519 S C 1.840 176.389 174.600 -0.085 0.000 1.029 519 S CA 1.561 59.742 58.200 -0.032 0.000 0.988 519 S CB -0.267 62.970 63.200 0.062 0.000 0.838 519 S HN 0.657 nan 8.310 nan 0.000 0.462 520 Q N 0.780 120.552 119.800 -0.048 0.000 2.050 520 Q HA 0.014 4.354 4.340 -0.001 0.000 0.202 520 Q C 2.422 178.372 176.000 -0.084 0.000 0.980 520 Q CA 1.538 57.310 55.803 -0.052 0.000 0.840 520 Q CB -0.241 28.480 28.738 -0.028 0.000 0.898 520 Q HN 0.458 nan 8.270 nan 0.000 0.424 521 R N -0.247 120.191 120.500 -0.104 0.000 2.103 521 R HA -0.149 4.191 4.340 -0.001 0.000 0.242 521 R C 2.181 178.377 176.300 -0.172 0.000 1.142 521 R CA 1.505 57.532 56.100 -0.122 0.000 0.960 521 R CB -0.512 29.720 30.300 -0.113 0.000 0.858 521 R HN 0.132 nan 8.270 nan 0.000 0.439 522 V N 0.569 120.316 119.914 -0.278 0.000 2.515 522 V HA -0.186 3.934 4.120 -0.001 0.000 0.250 522 V C 2.312 178.320 176.094 -0.143 0.000 1.058 522 V CA 1.765 63.905 62.300 -0.266 0.000 1.064 522 V CB -0.470 31.107 31.823 -0.410 0.000 0.675 522 V HN 0.412 nan 8.190 nan 0.000 0.461 523 A N -0.031 122.721 122.820 -0.113 0.000 1.930 523 A HA -0.192 4.128 4.320 -0.001 0.000 0.217 523 A C 1.974 179.526 177.584 -0.054 0.000 1.175 523 A CA 1.777 53.774 52.037 -0.067 0.000 0.627 523 A CB -0.486 18.483 19.000 -0.051 0.000 0.815 523 A HN 0.520 nan 8.150 nan 0.000 0.443 524 D N -0.113 120.252 120.400 -0.058 0.000 2.078 524 D HA -0.140 4.500 4.640 -0.001 0.000 0.193 524 D C 2.088 178.364 176.300 -0.039 0.000 0.990 524 D CA 1.025 54.999 54.000 -0.043 0.000 0.827 524 D CB -0.398 40.377 40.800 -0.042 0.000 0.975 524 D HN 0.152 nan 8.370 nan 0.000 0.451 525 R N 0.393 120.864 120.500 -0.049 0.000 2.133 525 R HA -0.102 4.237 4.340 -0.001 0.000 0.247 525 R C 2.448 178.730 176.300 -0.031 0.000 1.151 525 R CA 0.582 56.658 56.100 -0.039 0.000 0.971 525 R CB -0.979 29.291 30.300 -0.049 0.000 0.866 525 R HN 0.345 nan 8.270 nan 0.000 0.447 526 L N 0.093 121.294 121.223 -0.036 0.000 2.418 526 L HA 0.005 4.345 4.340 -0.001 0.000 0.218 526 L C 2.511 179.369 176.870 -0.020 0.000 1.125 526 L CA 0.623 55.447 54.840 -0.026 0.000 0.835 526 L CB -0.197 41.844 42.059 -0.030 0.000 0.953 526 L HN 0.134 nan 8.230 nan 0.000 0.454 527 K N 0.501 120.888 120.400 -0.022 0.000 2.044 527 K HA -0.046 4.274 4.320 -0.001 0.000 0.204 527 K C 2.225 178.818 176.600 -0.013 0.000 1.045 527 K CA 1.020 57.297 56.287 -0.016 0.000 0.951 527 K CB 0.012 32.502 32.500 -0.017 0.000 0.738 527 K HN 0.187 nan 8.250 nan 0.000 0.443 528 A N 1.314 124.126 122.820 -0.014 0.000 1.903 528 A HA -0.236 4.083 4.320 -0.001 0.000 0.219 528 A C 2.118 179.697 177.584 -0.007 0.000 1.191 528 A CA 2.783 54.814 52.037 -0.010 0.000 0.638 528 A CB -0.850 18.144 19.000 -0.011 0.000 0.823 528 A HN 0.538 nan 8.150 nan 0.000 0.451 529 S N -2.398 113.296 115.700 -0.008 0.000 2.446 529 S HA 0.348 4.818 4.470 -0.001 0.000 0.225 529 S C 1.571 176.169 174.600 -0.004 0.000 1.016 529 S CA 1.254 59.451 58.200 -0.005 0.000 0.943 529 S CB -0.227 62.969 63.200 -0.006 0.000 0.786 529 S HN 2.097 nan 8.310 nan 0.000 0.508 530 G N 0.924 109.720 108.800 -0.006 0.000 2.157 530 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.248 530 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.248 530 G C 0.418 175.316 174.900 -0.004 0.000 0.979 530 G CA 0.361 45.459 45.100 -0.004 0.000 0.650 530 G HN 0.543 nan 8.290 nan 0.000 0.529 531 L N 1.501 122.721 121.223 -0.005 0.000 2.628 531 L HA 0.220 4.559 4.340 -0.001 0.000 0.229 531 L C 1.170 178.038 176.870 -0.004 0.000 1.137 531 L CA 0.135 54.973 54.840 -0.003 0.000 0.909 531 L CB 0.097 42.154 42.059 -0.002 0.000 1.137 531 L HN 0.236 nan 8.230 nan 0.000 0.470 532 S N 0.924 116.620 115.700 -0.006 0.000 2.593 532 S HA 0.170 4.640 4.470 -0.001 0.000 0.300 532 S C 1.382 175.980 174.600 -0.003 0.000 1.267 532 S CA 0.708 58.904 58.200 -0.006 0.000 1.065 532 S CB 0.532 63.728 63.200 -0.007 0.000 0.807 532 S HN 0.660 nan 8.310 nan 0.000 0.499 533 G N 2.085 110.884 108.800 -0.001 0.000 2.179 533 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.260 533 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.260 533 G C -0.328 174.575 174.900 0.004 0.000 0.977 533 G CA 0.168 45.269 45.100 0.002 0.000 0.641 533 G HN 0.867 nan 8.290 nan 0.000 0.533 534 D N 0.251 120.653 120.400 0.004 0.000 2.329 534 D HA 0.728 5.367 4.640 -0.001 0.000 0.232 534 D C 1.369 177.674 176.300 0.008 0.000 1.088 534 D CA 0.489 54.492 54.000 0.006 0.000 0.835 534 D CB 0.992 41.795 40.800 0.005 0.000 1.078 534 D HN 0.446 nan 8.370 nan 0.000 0.495 535 A N 4.231 127.058 122.820 0.010 0.000 1.908 535 A HA -0.215 4.105 4.320 -0.001 0.000 0.218 535 A C 1.688 179.282 177.584 0.016 0.000 1.181 535 A CA 1.584 53.629 52.037 0.014 0.000 0.627 535 A CB -0.430 18.579 19.000 0.014 0.000 0.818 535 A HN 0.675 nan 8.150 nan 0.000 0.445 536 D N 0.184 120.593 120.400 0.015 0.000 2.092 536 D HA -0.121 4.518 4.640 -0.001 0.000 0.193 536 D C 2.278 178.587 176.300 0.016 0.000 0.994 536 D CA 1.782 55.792 54.000 0.016 0.000 0.828 536 D CB -0.654 40.154 40.800 0.014 0.000 0.963 536 D HN 0.431 nan 8.370 nan 0.000 0.450 537 A N 0.918 123.745 122.820 0.011 0.000 1.908 537 A HA -0.242 4.077 4.320 -0.001 0.000 0.218 537 A C 2.115 179.703 177.584 0.006 0.000 1.181 537 A CA 1.843 53.884 52.037 0.008 0.000 0.627 537 A CB -0.610 18.392 19.000 0.004 0.000 0.818 537 A HN 0.246 nan 8.150 nan 0.000 0.445 538 E N -0.984 119.221 120.200 0.008 0.000 2.047 538 E HA -0.176 4.173 4.350 -0.001 0.000 0.191 538 E C 2.335 178.949 176.600 0.024 0.000 0.987 538 E CA 1.054 57.460 56.400 0.009 0.000 0.799 538 E CB -0.192 29.516 29.700 0.012 0.000 0.752 538 E HN 0.599 nan 8.360 nan 0.000 0.449 539 R N 1.298 121.817 120.500 0.031 0.000 2.091 539 R HA -0.204 4.135 4.340 -0.001 0.000 0.238 539 R C 1.813 178.140 176.300 0.045 0.000 1.136 539 R CA 1.672 57.799 56.100 0.045 0.000 0.959 539 R CB -0.018 30.305 30.300 0.039 0.000 0.856 539 R HN 0.195 nan 8.270 nan 0.000 0.437 540 E N -0.124 120.095 120.200 0.032 0.000 2.072 540 E HA -0.158 4.191 4.350 -0.001 0.000 0.191 540 E C 1.979 178.594 176.600 0.025 0.000 0.985 540 E CA 1.197 57.615 56.400 0.030 0.000 0.801 540 E CB -0.107 29.607 29.700 0.023 0.000 0.750 540 E HN 0.481 nan 8.360 nan 0.000 0.452 541 A N 1.214 124.039 122.820 0.007 0.000 1.902 541 A HA -0.102 4.218 4.320 -0.001 0.000 0.217 541 A C 2.404 179.969 177.584 -0.031 0.000 1.181 541 A CA 1.652 53.678 52.037 -0.019 0.000 0.623 541 A CB -1.280 17.695 19.000 -0.042 0.000 0.818 541 A HN 0.367 nan 8.150 nan 0.000 0.443 542 G N -0.154 108.646 108.800 0.001 0.000 2.599 542 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.219 542 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.219 542 G C 1.764 176.760 174.900 0.159 0.000 1.193 542 G CA 1.968 47.125 45.100 0.095 0.000 0.778 542 G HN 0.939 nan 8.290 nan 0.000 0.589 543 A N -0.298 122.591 122.820 0.115 0.000 1.968 543 A HA 0.039 4.359 4.320 -0.001 0.000 0.217 543 A C 2.309 179.945 177.584 0.087 0.000 1.169 543 A CA 1.772 53.875 52.037 0.109 0.000 0.638 543 A CB -0.356 18.693 19.000 0.082 0.000 0.812 543 A HN 0.479 nan 8.150 nan 0.000 0.446 544 Q N -0.284 119.550 119.800 0.056 0.000 2.152 544 Q HA -0.096 4.244 4.340 -0.001 0.000 0.206 544 Q C 0.713 176.738 176.000 0.043 0.000 0.985 544 Q CA 1.121 56.949 55.803 0.041 0.000 0.863 544 Q CB -0.353 28.395 28.738 0.017 0.000 0.904 544 Q HN 0.515 nan 8.270 nan 0.000 0.422 548 E N 0.402 120.631 120.200 0.048 0.000 2.150 548 E HA -0.019 4.330 4.350 -0.001 0.000 0.193 548 E C 1.031 177.633 176.600 0.003 0.000 0.985 548 E CA 2.373 58.791 56.400 0.029 0.000 0.814 548 E CB -0.150 29.562 29.700 0.021 0.000 0.752 548 E HN 0.453 nan 8.360 nan 0.000 0.466 549 T N 0.780 115.333 114.554 -0.001 0.000 2.708 549 T HA -0.147 4.202 4.350 -0.001 0.000 0.266 549 T C 1.472 176.087 174.700 -0.143 0.000 1.037 549 T CA 1.644 63.713 62.100 -0.052 0.000 1.146 549 T CB -0.302 68.556 68.868 -0.017 0.000 0.865 549 T HN 0.345 nan 8.240 nan 0.000 0.435 550 E N 0.879 121.007 120.200 -0.121 0.000 2.077 550 E HA -0.194 4.156 4.350 -0.001 0.000 0.193 550 E C 2.381 178.901 176.600 -0.134 0.000 0.989 550 E CA 0.935 57.185 56.400 -0.250 0.000 0.800 550 E CB -0.186 29.538 29.700 0.039 0.000 0.746 550 E HN 0.322 nan 8.360 nan 0.000 0.452 551 Q N 1.523 121.336 119.800 0.021 0.000 2.014 551 Q HA -0.248 4.092 4.340 -0.001 0.000 0.207 551 Q C 2.066 178.081 176.000 0.026 0.000 0.993 551 Q CA 1.981 57.828 55.803 0.073 0.000 0.850 551 Q CB -0.160 28.618 28.738 0.067 0.000 0.916 551 Q HN 0.285 nan 8.270 nan 0.000 0.417 552 Q N -0.749 119.035 119.800 -0.026 0.000 2.096 552 Q HA -0.169 4.171 4.340 -0.001 0.000 0.204 552 Q C 1.956 177.906 176.000 -0.083 0.000 0.982 552 Q CA 1.400 57.179 55.803 -0.040 0.000 0.850 552 Q CB -0.152 28.558 28.738 -0.046 0.000 0.901 552 Q HN 0.426 nan 8.270 nan 0.000 0.422 553 I N -0.562 119.883 120.570 -0.208 0.000 2.193 553 I HA -0.226 3.944 4.170 -0.001 0.000 0.240 553 I C 2.006 178.005 176.117 -0.196 0.000 1.084 553 I CA 1.514 62.624 61.300 -0.317 0.000 1.365 553 I CB -1.104 36.525 38.000 -0.619 0.000 1.064 553 I HN 0.208 nan 8.210 nan 0.000 0.410 554 Y N 0.979 121.250 120.300 -0.048 0.000 2.293 554 Y HA -0.166 4.384 4.550 -0.001 0.000 0.291 554 Y C 2.751 178.716 175.900 0.108 0.000 1.137 554 Y CA 0.954 59.065 58.100 0.018 0.000 1.202 554 Y CB -0.871 37.646 38.460 0.094 0.000 0.990 554 Y HN 0.151 nan 8.280 nan 0.000 0.537 555 R N 0.831 121.459 120.500 0.214 0.000 2.066 555 R HA -0.150 4.190 4.340 -0.001 0.000 0.232 555 R C 2.188 178.574 176.300 0.143 0.000 1.131 555 R CA 1.818 58.022 56.100 0.173 0.000 0.955 555 R CB -0.800 29.565 30.300 0.108 0.000 0.851 555 R HN 0.405 nan 8.270 nan 0.000 0.432 556 Q N -0.231 119.618 119.800 0.083 0.000 2.112 556 Q HA -0.203 4.137 4.340 -0.001 0.000 0.206 556 Q C 1.897 177.954 176.000 0.096 0.000 0.987 556 Q CA 2.036 57.875 55.803 0.060 0.000 0.858 556 Q CB -0.234 28.508 28.738 0.007 0.000 0.905 556 Q HN 0.367 nan 8.270 nan 0.000 0.420 557 L N 0.427 121.721 121.223 0.120 0.000 1.976 557 L HA -0.166 4.173 4.340 -0.001 0.000 0.209 557 L C 2.209 179.226 176.870 0.245 0.000 1.071 557 L CA 2.459 57.388 54.840 0.147 0.000 0.746 557 L CB -1.195 40.955 42.059 0.152 0.000 0.890 557 L HN 0.163 nan 8.230 nan 0.000 0.432 558 T N 0.111 114.883 114.554 0.363 0.000 2.620 558 T HA -0.251 4.098 4.350 -0.001 0.000 0.267 558 T C 1.538 176.443 174.700 0.341 0.000 1.044 558 T CA 1.906 64.318 62.100 0.520 0.000 1.161 558 T CB -0.576 68.618 68.868 0.542 0.000 0.862 558 T HN 0.479 nan 8.240 nan 0.000 0.438 559 D N 0.789 121.317 120.400 0.214 0.000 2.123 559 D HA -0.088 4.551 4.640 -0.001 0.000 0.196 559 D C 2.213 178.596 176.300 0.140 0.000 0.992 559 D CA 1.118 55.204 54.000 0.142 0.000 0.833 559 D CB -0.281 40.576 40.800 0.095 0.000 0.954 559 D HN 0.556 nan 8.370 nan 0.000 0.455 560 E N 0.105 120.390 120.200 0.142 0.000 2.072 560 E HA -0.088 4.262 4.350 -0.001 0.000 0.191 560 E C 2.305 178.991 176.600 0.143 0.000 0.985 560 E CA 0.442 56.911 56.400 0.115 0.000 0.801 560 E CB 0.237 29.991 29.700 0.089 0.000 0.750 560 E HN 0.055 nan 8.360 nan 0.000 0.452 561 V N 0.793 120.834 119.914 0.211 0.000 2.346 561 V HA -0.186 3.934 4.120 -0.001 0.000 0.244 561 V C 2.095 178.348 176.094 0.264 0.000 1.037 561 V CA 0.943 63.390 62.300 0.246 0.000 1.029 561 V CB -0.259 31.753 31.823 0.316 0.000 0.663 561 V HN 0.210 nan 8.190 nan 0.000 0.454 562 L N 0.728 122.126 121.223 0.291 0.000 2.129 562 L HA -0.168 4.172 4.340 -0.001 0.000 0.212 562 L C 2.550 179.487 176.870 0.112 0.000 1.087 562 L CA 2.222 57.170 54.840 0.179 0.000 0.757 562 L CB -1.226 40.900 42.059 0.112 0.000 0.896 562 L HN 0.317 nan 8.230 nan 0.000 0.434 563 A N -0.940 121.944 122.820 0.107 0.000 1.930 563 A HA -0.119 4.200 4.320 -0.001 0.000 0.217 563 A C 2.000 179.627 177.584 0.071 0.000 1.175 563 A CA 1.061 53.142 52.037 0.074 0.000 0.627 563 A CB -0.749 18.290 19.000 0.066 0.000 0.815 563 A HN 0.394 nan 8.150 nan 0.000 0.443 564 L N -0.018 121.258 121.223 0.088 0.000 2.834 564 L HA -0.032 4.308 4.340 -0.001 0.000 0.252 564 L C 0.860 177.777 176.870 0.078 0.000 1.152 564 L CA 0.066 54.954 54.840 0.079 0.000 0.898 564 L CB -0.652 41.459 42.059 0.087 0.000 1.078 564 L HN 0.255 nan 8.230 nan 0.000 0.439 565 R N 0.000 120.545 120.500 0.075 0.000 2.786 565 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 565 R CA 0.000 56.141 56.100 0.068 0.000 0.921 565 R CB 0.000 30.347 30.300 0.078 0.000 0.687 565 R HN 0.000 nan 8.270 nan 0.000 0.535