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 1iw1_1_B DATA FIRST_RESID 307 DATA SEQUENCE GLAVELKQST AQAHEKAEHS TFMSDLLKGR LGVAEFTRLQ EQAWLFYTAL DATA SEQUENCE EQAVDAVRAS GFAESLLDPA LNRAEVLARD LDKLNGSSEW RSRITASPAV DATA SEQUENCE IDYVNRLEEI RDNVDGPALV AHHYVRYLGD LSGGQVIARM MQRHYGVDPE DATA SEQUENCE ALGFYHFEGI AKLKVYKDEY REKLNNLELS DEQREHLLKE ATDAFVFNHQ DATA SEQUENCE VFADLGKGL 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 307 G HA2 0.000 nan 3.960 nan 0.000 0.244 307 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 307 G C 0.000 174.887 174.900 -0.022 0.000 0.946 307 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 308 L N 2.102 123.306 121.223 -0.031 0.000 2.079 308 L HA 0.063 4.405 4.340 0.005 0.000 0.210 308 L C 2.896 179.724 176.870 -0.069 0.000 1.081 308 L CA 3.511 58.322 54.840 -0.048 0.000 0.752 308 L CB -0.515 41.514 42.059 -0.051 0.000 0.896 308 L HN 0.881 nan 8.230 nan 0.000 0.433 309 A N -1.319 121.476 122.820 -0.041 0.000 1.883 309 A HA -0.166 4.157 4.320 0.005 0.000 0.217 309 A C 2.259 179.836 177.584 -0.010 0.000 1.186 309 A CA 2.126 54.153 52.037 -0.017 0.000 0.624 309 A CB -1.083 17.946 19.000 0.047 0.000 0.822 309 A HN 0.299 nan 8.150 nan 0.000 0.444 310 V N -0.079 119.834 119.914 -0.002 0.000 2.427 310 V HA -0.191 3.932 4.120 0.005 0.000 0.248 310 V C 2.577 178.665 176.094 -0.011 0.000 1.051 310 V CA 2.281 64.585 62.300 0.006 0.000 1.048 310 V CB -0.632 31.195 31.823 0.007 0.000 0.666 310 V HN 0.707 nan 8.190 nan 0.000 0.456 311 E N 0.559 120.742 120.200 -0.029 0.000 2.077 311 E HA -0.186 4.167 4.350 0.005 0.000 0.193 311 E C 2.037 178.605 176.600 -0.054 0.000 0.989 311 E CA 1.410 57.789 56.400 -0.034 0.000 0.800 311 E CB -0.414 29.265 29.700 -0.035 0.000 0.746 311 E HN 0.531 nan 8.360 nan 0.000 0.452 312 L N 0.383 121.535 121.223 -0.118 0.000 2.012 312 L HA -0.202 4.141 4.340 0.005 0.000 0.210 312 L C 2.688 179.536 176.870 -0.037 0.000 1.073 312 L CA 1.836 56.554 54.840 -0.203 0.000 0.748 312 L CB -0.432 41.233 42.059 -0.655 0.000 0.891 312 L HN 0.161 nan 8.230 nan 0.000 0.431 313 K N -0.302 120.118 120.400 0.032 0.000 2.026 313 K HA -0.231 4.091 4.320 0.005 0.000 0.208 313 K C 2.109 178.738 176.600 0.048 0.000 1.048 313 K CA 1.634 58.001 56.287 0.132 0.000 0.929 313 K CB -0.008 32.561 32.500 0.115 0.000 0.713 313 K HN 0.378 nan 8.250 nan 0.000 0.439 314 Q N -0.066 119.743 119.800 0.015 0.000 2.083 314 Q HA -0.093 4.250 4.340 0.005 0.000 0.198 314 Q C 2.179 178.171 176.000 -0.014 0.000 0.969 314 Q CA 1.647 57.448 55.803 -0.003 0.000 0.838 314 Q CB 0.041 28.777 28.738 -0.004 0.000 0.900 314 Q HN 0.432 nan 8.270 nan 0.000 0.436 315 S N 0.318 116.011 115.700 -0.012 0.000 2.447 315 S HA -0.093 4.380 4.470 0.005 0.000 0.233 315 S C 1.938 176.520 174.600 -0.029 0.000 1.006 315 S CA 1.336 59.526 58.200 -0.016 0.000 0.957 315 S CB -0.393 62.800 63.200 -0.012 0.000 0.773 315 S HN 0.454 nan 8.310 nan 0.000 0.507 316 T N -2.271 112.263 114.554 -0.032 0.000 3.069 316 T HA 0.616 4.968 4.350 0.005 0.000 0.252 316 T C 1.691 176.223 174.700 -0.280 0.000 1.053 316 T CA 0.266 62.277 62.100 -0.148 0.000 0.964 316 T CB 0.124 68.970 68.868 -0.038 0.000 1.005 316 T HN 0.414 nan 8.240 nan 0.000 0.532 317 A N 1.959 124.698 122.820 -0.134 0.000 1.908 317 A HA -0.177 4.146 4.320 0.005 0.000 0.218 317 A C 2.420 179.951 177.584 -0.088 0.000 1.181 317 A CA 1.839 53.812 52.037 -0.107 0.000 0.627 317 A CB -0.876 18.093 19.000 -0.052 0.000 0.818 317 A HN 0.616 nan 8.150 nan 0.000 0.445 318 Q N -0.595 119.157 119.800 -0.080 0.000 2.084 318 Q HA -0.133 4.210 4.340 0.005 0.000 0.202 318 Q C 2.157 178.114 176.000 -0.071 0.000 0.978 318 Q CA 1.684 57.459 55.803 -0.046 0.000 0.844 318 Q CB -0.348 28.372 28.738 -0.030 0.000 0.898 318 Q HN 0.598 nan 8.270 nan 0.000 0.426 319 A N 0.493 123.213 122.820 -0.166 0.000 1.969 319 A HA -0.220 4.103 4.320 0.005 0.000 0.218 319 A C 2.024 179.429 177.584 -0.298 0.000 1.169 319 A CA 1.485 53.407 52.037 -0.193 0.000 0.635 319 A CB -0.937 17.923 19.000 -0.233 0.000 0.810 319 A HN 0.632 nan 8.150 nan 0.000 0.445 320 H N -0.169 118.526 119.070 -0.625 0.000 2.326 320 H HA -0.141 4.419 4.556 0.006 0.000 0.301 320 H C 2.056 177.329 175.328 -0.093 0.000 1.081 320 H CA 2.093 57.909 56.048 -0.387 0.000 1.334 320 H CB -0.076 29.476 29.762 -0.350 0.000 1.385 320 H HN 0.544 nan 8.280 nan 0.000 0.504 321 E N 0.905 121.161 120.200 0.094 0.000 2.085 321 E HA -0.134 4.218 4.350 0.005 0.000 0.194 321 E C 2.333 178.970 176.600 0.061 0.000 0.994 321 E CA 1.524 58.011 56.400 0.145 0.000 0.801 321 E CB 0.006 29.813 29.700 0.178 0.000 0.743 321 E HN 0.421 nan 8.360 nan 0.000 0.453 322 K N -0.284 120.119 120.400 0.005 0.000 2.097 322 K HA -0.061 4.262 4.320 0.005 0.000 0.205 322 K C 2.127 178.532 176.600 -0.325 0.000 1.050 322 K CA 0.994 57.258 56.287 -0.037 0.000 0.938 322 K CB -0.130 32.411 32.500 0.070 0.000 0.718 322 K HN 0.193 nan 8.250 nan 0.000 0.442 323 A N 1.664 124.299 122.820 -0.308 0.000 1.872 323 A HA -0.205 4.117 4.320 0.005 0.000 0.214 323 A C 2.097 179.635 177.584 -0.077 0.000 1.187 323 A CA 1.514 53.397 52.037 -0.257 0.000 0.614 323 A CB -0.453 18.570 19.000 0.038 0.000 0.826 323 A HN 0.407 nan 8.150 nan 0.000 0.442 324 E N -0.807 119.257 120.200 -0.227 0.000 2.118 324 E HA -0.240 4.113 4.350 0.005 0.000 0.195 324 E C 0.848 177.211 176.600 -0.394 0.000 0.992 324 E CA 1.266 57.462 56.400 -0.339 0.000 0.804 324 E CB -0.185 29.215 29.700 -0.500 0.000 0.741 324 E HN 0.727 nan 8.360 nan 0.000 0.458 325 H N 0.554 119.577 119.070 -0.078 0.000 2.507 325 H HA 0.153 4.711 4.556 0.004 0.000 0.294 325 H C 0.295 175.593 175.328 -0.049 0.000 1.064 325 H CA 0.441 56.455 56.048 -0.057 0.000 1.138 325 H CB 0.036 29.783 29.762 -0.026 0.000 1.515 325 H HN 0.110 nan 8.280 nan 0.000 0.547 326 S N -0.244 115.454 115.700 -0.004 0.000 2.576 326 S HA -0.017 4.456 4.470 0.005 0.000 0.272 326 S C 1.533 176.181 174.600 0.080 0.000 1.352 326 S CA -0.088 58.158 58.200 0.076 0.000 1.021 326 S CB 1.360 64.651 63.200 0.151 0.000 0.887 326 S HN 0.166 nan 8.310 nan 0.000 0.542 327 T N 1.165 115.801 114.554 0.136 0.000 2.684 327 T HA -0.108 4.245 4.350 0.005 0.000 0.267 327 T C 1.215 175.960 174.700 0.074 0.000 1.036 327 T CA 1.854 64.012 62.100 0.098 0.000 1.148 327 T CB -0.629 68.312 68.868 0.122 0.000 0.863 327 T HN 0.633 nan 8.240 nan 0.000 0.436 328 F N 1.179 121.135 119.950 0.011 0.000 2.102 328 F HA -0.068 4.461 4.527 0.004 0.000 0.298 328 F C 2.252 177.969 175.800 -0.138 0.000 1.105 328 F CA 1.268 59.253 58.000 -0.026 0.000 1.239 328 F CB -0.342 38.679 39.000 0.035 0.000 0.991 328 F HN 0.004 nan 8.300 nan 0.000 0.474 329 M N 0.181 119.591 119.600 -0.317 0.000 2.175 329 M HA -0.128 4.355 4.480 0.005 0.000 0.264 329 M C 2.318 178.408 176.300 -0.350 0.000 1.063 329 M CA 1.581 56.554 55.300 -0.546 0.000 1.119 329 M CB -0.859 31.275 32.600 -0.777 0.000 1.377 329 M HN 0.112 nan 8.290 nan 0.000 0.415 330 S N 0.565 116.141 115.700 -0.206 0.000 2.356 330 S HA -0.153 4.319 4.470 0.005 0.000 0.223 330 S C 1.552 176.056 174.600 -0.159 0.000 1.032 330 S CA 1.549 59.679 58.200 -0.117 0.000 1.005 330 S CB -0.527 62.659 63.200 -0.023 0.000 0.867 330 S HN 0.492 nan 8.310 nan 0.000 0.449 331 D N 1.106 121.394 120.400 -0.187 0.000 2.117 331 D HA -0.057 4.586 4.640 0.005 0.000 0.197 331 D C 1.906 178.066 176.300 -0.234 0.000 0.987 331 D CA 0.571 54.459 54.000 -0.187 0.000 0.829 331 D CB -0.480 40.224 40.800 -0.160 0.000 0.961 331 D HN 0.192 nan 8.370 nan 0.000 0.460 332 L N 0.589 121.589 121.223 -0.371 0.000 1.994 332 L HA -0.097 4.246 4.340 0.005 0.000 0.208 332 L C 2.162 178.955 176.870 -0.128 0.000 1.071 332 L CA 1.438 56.116 54.840 -0.270 0.000 0.745 332 L CB -0.476 41.289 42.059 -0.490 0.000 0.892 332 L HN 0.015 nan 8.230 nan 0.000 0.431 333 L N -0.908 120.204 121.223 -0.184 0.000 2.275 333 L HA -0.162 4.181 4.340 0.005 0.000 0.215 333 L C 2.088 178.815 176.870 -0.239 0.000 1.119 333 L CA 0.990 55.748 54.840 -0.136 0.000 0.790 333 L CB -0.534 41.463 42.059 -0.105 0.000 0.919 333 L HN 0.248 nan 8.230 nan 0.000 0.443 334 K N 0.078 120.279 120.400 -0.332 0.000 2.444 334 K HA 0.134 4.457 4.320 0.005 0.000 0.193 334 K C 1.121 177.170 176.600 -0.919 0.000 1.024 334 K CA 0.523 56.529 56.287 -0.468 0.000 1.077 334 K CB 0.356 32.722 32.500 -0.223 0.000 0.833 334 K HN 0.362 nan 8.250 nan 0.000 0.517 335 G N 1.995 110.216 108.800 -0.965 0.000 2.136 335 G HA2 -0.308 3.655 3.960 0.005 0.000 0.242 335 G HA3 -0.308 3.655 3.960 0.005 0.000 0.242 335 G C 0.620 175.417 174.900 -0.172 0.000 0.989 335 G CA 0.158 44.775 45.100 -0.805 0.000 0.682 335 G HN 0.348 nan 8.290 nan 0.000 0.522 336 R N -0.823 119.614 120.500 -0.104 0.000 2.276 336 R HA 0.375 4.718 4.340 0.005 0.000 0.196 336 R C 1.780 178.096 176.300 0.027 0.000 0.961 336 R CA 0.572 56.653 56.100 -0.032 0.000 1.024 336 R CB 0.081 30.340 30.300 -0.068 0.000 0.940 336 R HN 0.492 nan 8.270 nan 0.000 0.480 337 L N -1.595 119.674 121.223 0.076 0.000 2.665 337 L HA 0.588 4.931 4.340 0.005 0.000 0.201 337 L C 0.816 177.606 176.870 -0.132 0.000 1.805 337 L CA -0.617 54.208 54.840 -0.026 0.000 3.015 337 L CB 0.180 42.172 42.059 -0.111 0.000 2.866 337 L HN 0.098 nan 8.230 nan 0.000 0.765 338 G N -1.639 106.859 108.800 -0.503 0.000 2.550 338 G HA2 0.372 4.334 3.960 0.005 0.000 0.293 338 G HA3 0.372 4.334 3.960 0.005 0.000 0.293 338 G C -0.060 174.385 174.900 -0.759 0.000 1.402 338 G CA -0.279 44.371 45.100 -0.749 0.000 0.784 338 G HN 0.068 nan 8.290 nan 0.000 0.482 339 V N 0.952 120.574 119.914 -0.486 0.000 2.469 339 V HA -0.148 3.975 4.120 0.005 0.000 0.251 339 V C 3.242 179.307 176.094 -0.047 0.000 1.064 339 V CA 3.121 65.316 62.300 -0.175 0.000 1.066 339 V CB -1.086 30.713 31.823 -0.039 0.000 0.667 339 V HN 0.994 nan 8.190 nan 0.000 0.461 340 A N 0.141 122.919 122.820 -0.071 0.000 1.883 340 A HA -0.255 4.068 4.320 0.005 0.000 0.217 340 A C 2.148 179.738 177.584 0.011 0.000 1.186 340 A CA 2.102 54.125 52.037 -0.024 0.000 0.624 340 A CB -0.500 18.489 19.000 -0.019 0.000 0.822 340 A HN 0.545 nan 8.150 nan 0.000 0.444 341 E N -1.011 119.207 120.200 0.029 0.000 2.072 341 E HA -0.114 4.239 4.350 0.005 0.000 0.191 341 E C 1.631 178.369 176.600 0.231 0.000 0.985 341 E CA 1.179 57.677 56.400 0.163 0.000 0.801 341 E CB -0.469 29.353 29.700 0.204 0.000 0.750 341 E HN 0.653 nan 8.360 nan 0.000 0.452 342 F N 1.391 121.335 119.950 -0.011 0.000 2.134 342 F HA -0.215 4.314 4.527 0.004 0.000 0.299 342 F C 2.035 177.839 175.800 0.007 0.000 1.097 342 F CA 1.661 59.677 58.000 0.028 0.000 1.264 342 F CB -0.660 38.328 39.000 -0.019 0.000 1.001 342 F HN -0.065 nan 8.300 nan 0.000 0.479 343 T N 0.746 115.211 114.554 -0.148 0.000 2.746 343 T HA -0.187 4.166 4.350 0.005 0.000 0.267 343 T C 2.067 176.601 174.700 -0.276 0.000 1.039 343 T CA 1.702 63.622 62.100 -0.300 0.000 1.142 343 T CB -0.275 68.503 68.868 -0.150 0.000 0.866 343 T HN 0.261 nan 8.240 nan 0.000 0.444 344 R N 0.281 120.706 120.500 -0.125 0.000 2.096 344 R HA -0.021 4.322 4.340 0.005 0.000 0.235 344 R C 2.395 178.636 176.300 -0.097 0.000 1.127 344 R CA 1.003 57.052 56.100 -0.085 0.000 0.968 344 R CB -0.531 29.759 30.300 -0.017 0.000 0.861 344 R HN 0.256 nan 8.270 nan 0.000 0.440 345 L N 1.013 122.198 121.223 -0.064 0.000 2.056 345 L HA -0.164 4.179 4.340 0.005 0.000 0.207 345 L C 1.947 178.694 176.870 -0.204 0.000 1.078 345 L CA 1.799 56.629 54.840 -0.016 0.000 0.749 345 L CB -0.323 41.849 42.059 0.188 0.000 0.901 345 L HN 0.072 nan 8.230 nan 0.000 0.433 346 Q N -0.020 119.514 119.800 -0.443 0.000 2.224 346 Q HA -0.187 4.155 4.340 0.005 0.000 0.203 346 Q C 2.116 177.853 176.000 -0.438 0.000 0.970 346 Q CA 1.579 57.041 55.803 -0.569 0.000 0.865 346 Q CB -0.194 28.076 28.738 -0.780 0.000 0.922 346 Q HN 0.692 nan 8.270 nan 0.000 0.445 347 E N 0.254 120.245 120.200 -0.349 0.000 2.072 347 E HA -0.169 4.183 4.350 0.005 0.000 0.191 347 E C 2.078 178.635 176.600 -0.073 0.000 0.985 347 E CA 0.718 56.984 56.400 -0.223 0.000 0.801 347 E CB 0.137 29.743 29.700 -0.158 0.000 0.750 347 E HN 0.251 nan 8.360 nan 0.000 0.452 348 Q N 0.076 119.817 119.800 -0.099 0.000 2.084 348 Q HA -0.106 4.237 4.340 0.005 0.000 0.202 348 Q C 2.198 177.993 176.000 -0.342 0.000 0.978 348 Q CA 1.375 57.146 55.803 -0.053 0.000 0.844 348 Q CB -0.379 28.398 28.738 0.064 0.000 0.898 348 Q HN 0.263 nan 8.270 nan 0.000 0.426 349 A N -0.090 122.383 122.820 -0.578 0.000 1.933 349 A HA -0.183 4.140 4.320 0.005 0.000 0.218 349 A C 1.876 179.049 177.584 -0.685 0.000 1.175 349 A CA 1.285 52.601 52.037 -1.202 0.000 0.628 349 A CB -1.051 17.499 19.000 -0.750 0.000 0.814 349 A HN 0.538 nan 8.150 nan 0.000 0.444 350 W N 0.795 121.795 121.300 -0.500 0.000 2.338 350 W HA -0.189 4.473 4.660 0.004 0.000 0.304 350 W C 1.715 178.124 176.519 -0.183 0.000 1.212 350 W CA 1.987 59.165 57.345 -0.279 0.000 1.264 350 W CB -0.390 28.932 29.460 -0.229 0.000 1.142 350 W HN 0.268 nan 8.180 nan 0.000 0.512 351 L N -0.040 121.043 121.223 -0.233 0.000 2.017 351 L HA -0.206 4.137 4.340 0.005 0.000 0.208 351 L C 2.604 179.289 176.870 -0.309 0.000 1.073 351 L CA 1.956 56.603 54.840 -0.322 0.000 0.745 351 L CB -1.358 40.648 42.059 -0.088 0.000 0.894 351 L HN 0.154 nan 8.230 nan 0.000 0.432 352 F N -2.563 117.211 119.950 -0.295 0.000 2.367 352 F HA -0.050 4.479 4.527 0.004 0.000 0.298 352 F C 2.165 177.671 175.800 -0.491 0.000 1.094 352 F CA 0.325 58.019 58.000 -0.510 0.000 1.409 352 F CB -1.259 37.249 39.000 -0.820 0.000 1.064 352 F HN -0.123 nan 8.300 nan 0.000 0.528 353 Y N 1.588 121.701 120.300 -0.312 0.000 2.293 353 Y HA -0.142 4.410 4.550 0.004 0.000 0.291 353 Y C 2.654 178.445 175.900 -0.182 0.000 1.137 353 Y CA 2.016 60.014 58.100 -0.169 0.000 1.202 353 Y CB -0.909 37.473 38.460 -0.130 0.000 0.990 353 Y HN 0.108 nan 8.280 nan 0.000 0.537 354 T N -0.303 114.124 114.554 -0.213 0.000 2.708 354 T HA -0.253 4.099 4.350 0.005 0.000 0.266 354 T C 2.194 176.786 174.700 -0.181 0.000 1.037 354 T CA 1.430 63.369 62.100 -0.269 0.000 1.146 354 T CB -0.596 67.936 68.868 -0.559 0.000 0.865 354 T HN 0.449 nan 8.240 nan 0.000 0.435 355 A N 1.202 123.891 122.820 -0.218 0.000 1.898 355 A HA 0.014 4.337 4.320 0.005 0.000 0.216 355 A C 2.238 179.730 177.584 -0.152 0.000 1.181 355 A CA 1.260 53.184 52.037 -0.189 0.000 0.620 355 A CB -0.834 18.025 19.000 -0.235 0.000 0.819 355 A HN 0.410 nan 8.150 nan 0.000 0.442 356 L N 0.239 121.358 121.223 -0.174 0.000 2.042 356 L HA -0.191 4.152 4.340 0.005 0.000 0.210 356 L C 2.048 178.943 176.870 0.042 0.000 1.076 356 L CA 2.585 57.361 54.840 -0.107 0.000 0.749 356 L CB -0.663 41.285 42.059 -0.184 0.000 0.893 356 L HN 0.531 nan 8.230 nan 0.000 0.432 357 E N -1.298 118.951 120.200 0.081 0.000 2.208 357 E HA -0.188 4.165 4.350 0.005 0.000 0.193 357 E C 2.130 178.779 176.600 0.082 0.000 0.988 357 E CA 0.801 57.289 56.400 0.146 0.000 0.828 357 E CB -0.036 29.771 29.700 0.178 0.000 0.763 357 E HN 0.662 nan 8.360 nan 0.000 0.478 358 Q N 0.181 119.994 119.800 0.022 0.000 2.079 358 Q HA -0.107 4.236 4.340 0.005 0.000 0.200 358 Q C 2.240 178.251 176.000 0.018 0.000 0.974 358 Q CA 1.256 57.063 55.803 0.007 0.000 0.840 358 Q CB -0.090 28.630 28.738 -0.031 0.000 0.898 358 Q HN 0.221 nan 8.270 nan 0.000 0.430 359 A N 0.417 123.243 122.820 0.011 0.000 1.898 359 A HA -0.123 4.199 4.320 0.005 0.000 0.216 359 A C 2.343 179.973 177.584 0.077 0.000 1.181 359 A CA 1.174 53.225 52.037 0.023 0.000 0.620 359 A CB -0.688 18.306 19.000 -0.010 0.000 0.819 359 A HN 0.197 nan 8.150 nan 0.000 0.442 360 V N 0.860 120.851 119.914 0.128 0.000 2.287 360 V HA -0.290 3.833 4.120 0.005 0.000 0.248 360 V C 2.205 178.368 176.094 0.116 0.000 1.053 360 V CA 2.407 64.809 62.300 0.170 0.000 1.027 360 V CB -0.874 31.111 31.823 0.269 0.000 0.646 360 V HN 0.504 nan 8.190 nan 0.000 0.447 361 D N 0.336 120.792 120.400 0.094 0.000 2.123 361 D HA -0.137 4.506 4.640 0.005 0.000 0.196 361 D C 2.227 178.561 176.300 0.057 0.000 0.992 361 D CA 1.723 55.764 54.000 0.070 0.000 0.833 361 D CB -0.400 40.434 40.800 0.056 0.000 0.954 361 D HN 0.455 nan 8.370 nan 0.000 0.455 362 A N 0.552 123.401 122.820 0.049 0.000 1.877 362 A HA -0.130 4.193 4.320 0.005 0.000 0.216 362 A C 2.546 180.160 177.584 0.050 0.000 1.186 362 A CA 1.273 53.333 52.037 0.038 0.000 0.620 362 A CB -0.743 18.271 19.000 0.024 0.000 0.822 362 A HN 0.150 nan 8.150 nan 0.000 0.443 363 V N 0.039 119.994 119.914 0.068 0.000 2.358 363 V HA -0.228 3.895 4.120 0.005 0.000 0.246 363 V C 2.638 178.800 176.094 0.114 0.000 1.047 363 V CA 2.153 64.510 62.300 0.094 0.000 1.035 363 V CB -0.805 31.092 31.823 0.123 0.000 0.658 363 V HN 0.649 nan 8.190 nan 0.000 0.452 364 R N 0.391 120.946 120.500 0.092 0.000 2.105 364 R HA -0.177 4.166 4.340 0.005 0.000 0.239 364 R C 2.196 178.532 176.300 0.060 0.000 1.135 364 R CA 1.702 57.844 56.100 0.070 0.000 0.967 364 R CB -0.393 29.940 30.300 0.055 0.000 0.861 364 R HN 0.494 nan 8.270 nan 0.000 0.442 365 A N 0.275 123.127 122.820 0.055 0.000 2.067 365 A HA -0.112 4.211 4.320 0.005 0.000 0.219 365 A C 1.974 179.585 177.584 0.046 0.000 1.158 365 A CA 1.565 53.627 52.037 0.043 0.000 0.661 365 A CB -0.344 18.677 19.000 0.035 0.000 0.801 365 A HN 0.567 nan 8.150 nan 0.000 0.452 366 S N -2.021 113.716 115.700 0.061 0.000 2.562 366 S HA 0.363 4.836 4.470 0.005 0.000 0.221 366 S C 1.399 176.051 174.600 0.087 0.000 0.975 366 S CA 1.064 59.303 58.200 0.066 0.000 0.918 366 S CB -0.275 62.963 63.200 0.063 0.000 0.772 366 S HN 1.864 nan 8.310 nan 0.000 0.531 367 G N 0.421 109.273 108.800 0.087 0.000 2.157 367 G HA2 -0.260 3.703 3.960 0.005 0.000 0.248 367 G HA3 -0.260 3.703 3.960 0.005 0.000 0.248 367 G C -0.228 174.732 174.900 0.101 0.000 0.979 367 G CA 0.085 45.229 45.100 0.073 0.000 0.650 367 G HN 0.609 nan 8.290 nan 0.000 0.529 368 F N 1.290 121.234 119.950 -0.009 0.000 2.410 368 F HA 0.564 5.095 4.527 0.006 0.000 0.349 368 F C 1.073 176.855 175.800 -0.031 0.000 1.117 368 F CA 0.183 58.175 58.000 -0.014 0.000 1.104 368 F CB 1.311 40.310 39.000 -0.001 0.000 1.122 368 F HN 1.325 nan 8.300 nan 0.000 0.483 369 A N 3.914 126.347 122.820 -0.646 0.000 2.799 369 A HA -0.297 4.026 4.320 0.005 0.000 0.287 369 A C 1.650 179.101 177.584 -0.220 0.000 1.484 369 A CA 1.422 53.180 52.037 -0.465 0.000 0.813 369 A CB -2.426 16.324 19.000 -0.416 0.000 1.009 369 A HN 0.930 nan 8.150 nan 0.000 0.545 370 E N 0.129 120.239 120.200 -0.151 0.000 2.070 370 E HA -0.257 4.096 4.350 0.005 0.000 0.197 370 E C 2.371 178.919 176.600 -0.087 0.000 1.004 370 E CA 1.808 58.159 56.400 -0.082 0.000 0.805 370 E CB -0.207 29.462 29.700 -0.051 0.000 0.744 370 E HN 1.215 nan 8.360 nan 0.000 0.451 371 S N 0.803 116.435 115.700 -0.113 0.000 2.402 371 S HA -0.144 4.329 4.470 0.005 0.000 0.229 371 S C 2.026 176.555 174.600 -0.118 0.000 1.021 371 S CA 0.695 58.835 58.200 -0.101 0.000 0.974 371 S CB -0.236 62.897 63.200 -0.111 0.000 0.800 371 S HN 0.152 nan 8.310 nan 0.000 0.484 372 L N 1.062 122.174 121.223 -0.185 0.000 2.109 372 L HA 0.301 4.643 4.340 0.005 0.000 0.207 372 L C 1.085 177.872 176.870 -0.139 0.000 1.086 372 L CA 1.288 55.985 54.840 -0.238 0.000 0.760 372 L CB -0.412 41.423 42.059 -0.372 0.000 0.910 372 L HN 0.348 nan 8.230 nan 0.000 0.437 373 L N 1.187 122.317 121.223 -0.154 0.000 2.533 373 L HA 0.097 4.439 4.340 0.005 0.000 0.239 373 L C -0.227 176.677 176.870 0.057 0.000 1.376 373 L CA -0.371 54.418 54.840 -0.085 0.000 1.240 373 L CB -1.057 40.959 42.059 -0.072 0.000 1.487 373 L HN 0.135 nan 8.230 nan 0.000 0.419 374 D N 3.060 123.531 120.400 0.119 0.000 2.358 374 D HA 0.055 4.698 4.640 0.005 0.000 0.258 374 D C -1.101 175.253 176.300 0.089 0.000 1.223 374 D CA -1.916 52.155 54.000 0.118 0.000 0.886 374 D CB 1.388 42.312 40.800 0.208 0.000 1.120 374 D HN 0.111 nan 8.370 nan 0.000 0.482 375 P HA -0.092 nan 4.420 nan 0.000 0.225 375 P C 0.913 178.238 177.300 0.042 0.000 1.148 375 P CA 0.507 63.641 63.100 0.057 0.000 0.779 375 P CB 0.142 31.875 31.700 0.054 0.000 0.780 376 A N 0.163 123.010 122.820 0.044 0.000 2.070 376 A HA -0.099 4.224 4.320 0.005 0.000 0.220 376 A C 2.210 179.815 177.584 0.035 0.000 1.159 376 A CA 0.972 53.029 52.037 0.033 0.000 0.656 376 A CB -1.420 17.597 19.000 0.028 0.000 0.800 376 A HN 0.189 nan 8.150 nan 0.000 0.453 377 L N -0.239 120.976 121.223 -0.014 0.000 2.395 377 L HA -0.032 4.311 4.340 0.005 0.000 0.218 377 L C 0.116 176.995 176.870 0.015 0.000 1.130 377 L CA -0.328 54.479 54.840 -0.055 0.000 0.826 377 L CB -0.613 41.141 42.059 -0.508 0.000 0.941 377 L HN 0.252 nan 8.230 nan 0.000 0.451 378 N N 1.234 119.952 118.700 0.030 0.000 2.292 378 N HA -0.070 4.672 4.740 0.005 0.000 0.258 378 N C 0.931 176.493 175.510 0.088 0.000 1.261 378 N CA 0.423 53.546 53.050 0.121 0.000 0.845 378 N CB 0.596 39.142 38.487 0.098 0.000 1.064 378 N HN 0.110 nan 8.380 nan 0.000 0.471 379 R N 1.615 122.198 120.500 0.138 0.000 2.344 379 R HA 0.205 4.548 4.340 0.005 0.000 0.209 379 R C 1.438 177.750 176.300 0.019 0.000 0.886 379 R CA 0.126 56.198 56.100 -0.048 0.000 1.040 379 R CB -0.389 29.725 30.300 -0.309 0.000 1.114 379 R HN 0.567 nan 8.270 nan 0.000 0.547 380 A N 1.709 124.597 122.820 0.114 0.000 1.877 380 A HA -0.157 4.165 4.320 0.005 0.000 0.216 380 A C 1.802 179.544 177.584 0.263 0.000 1.186 380 A CA 1.333 53.473 52.037 0.171 0.000 0.620 380 A CB -0.127 18.934 19.000 0.102 0.000 0.822 380 A HN 0.070 nan 8.150 nan 0.000 0.443 381 E N -0.157 120.150 120.200 0.177 0.000 2.106 381 E HA -0.079 4.273 4.350 0.005 0.000 0.192 381 E C 2.209 178.869 176.600 0.099 0.000 0.984 381 E CA 1.138 57.637 56.400 0.164 0.000 0.806 381 E CB -0.668 29.099 29.700 0.112 0.000 0.750 381 E HN 0.391 nan 8.360 nan 0.000 0.458 382 V N 1.505 121.447 119.914 0.046 0.000 2.343 382 V HA -0.231 3.892 4.120 0.005 0.000 0.247 382 V C 2.546 178.635 176.094 -0.009 0.000 1.051 382 V CA 1.290 63.588 62.300 -0.004 0.000 1.036 382 V CB -0.531 31.247 31.823 -0.076 0.000 0.654 382 V HN 0.183 nan 8.190 nan 0.000 0.451 383 L N 0.054 121.286 121.223 0.014 0.000 2.042 383 L HA -0.201 4.141 4.340 0.005 0.000 0.210 383 L C 2.681 179.434 176.870 -0.195 0.000 1.076 383 L CA 1.695 56.486 54.840 -0.081 0.000 0.749 383 L CB -0.679 41.348 42.059 -0.053 0.000 0.893 383 L HN 0.372 nan 8.230 nan 0.000 0.432 384 A N -0.295 122.472 122.820 -0.090 0.000 1.933 384 A HA -0.192 4.130 4.320 0.005 0.000 0.218 384 A C 2.358 179.901 177.584 -0.068 0.000 1.175 384 A CA 1.352 53.279 52.037 -0.183 0.000 0.628 384 A CB -0.421 18.602 19.000 0.038 0.000 0.814 384 A HN 0.331 nan 8.150 nan 0.000 0.444 385 R N -0.430 120.052 120.500 -0.030 0.000 2.075 385 R HA -0.101 4.241 4.340 0.005 0.000 0.232 385 R C 1.514 177.777 176.300 -0.061 0.000 1.126 385 R CA 1.375 57.466 56.100 -0.015 0.000 0.963 385 R CB -0.383 29.918 30.300 0.001 0.000 0.858 385 R HN 0.444 nan 8.270 nan 0.000 0.435 386 D N 0.885 121.223 120.400 -0.104 0.000 2.117 386 D HA -0.136 4.507 4.640 0.005 0.000 0.197 386 D C 1.967 178.136 176.300 -0.219 0.000 0.987 386 D CA 1.053 54.982 54.000 -0.118 0.000 0.829 386 D CB -0.134 40.595 40.800 -0.118 0.000 0.961 386 D HN 0.162 nan 8.370 nan 0.000 0.460 387 L N 0.750 121.719 121.223 -0.422 0.000 2.093 387 L HA -0.150 4.192 4.340 0.005 0.000 0.208 387 L C 1.898 178.505 176.870 -0.439 0.000 1.085 387 L CA 0.883 55.285 54.840 -0.731 0.000 0.755 387 L CB -0.261 40.806 42.059 -1.654 0.000 0.904 387 L HN -0.076 nan 8.230 nan 0.000 0.435 388 D N 0.393 120.739 120.400 -0.090 0.000 2.149 388 D HA -0.173 4.470 4.640 0.005 0.000 0.198 388 D C 2.158 178.473 176.300 0.026 0.000 0.990 388 D CA 1.279 55.358 54.000 0.132 0.000 0.839 388 D CB 0.020 40.899 40.800 0.133 0.000 0.948 388 D HN 0.341 nan 8.370 nan 0.000 0.460 389 K N -0.000 120.383 120.400 -0.028 0.000 2.076 389 K HA 0.075 4.398 4.320 0.005 0.000 0.204 389 K C 2.337 178.925 176.600 -0.020 0.000 1.051 389 K CA 0.286 56.565 56.287 -0.014 0.000 0.949 389 K CB -0.001 32.495 32.500 -0.007 0.000 0.726 389 K HN 0.085 nan 8.250 nan 0.000 0.443 390 L N 1.305 122.492 121.223 -0.060 0.000 2.141 390 L HA -0.158 4.185 4.340 0.005 0.000 0.209 390 L C 1.763 178.604 176.870 -0.049 0.000 1.094 390 L CA 0.926 55.736 54.840 -0.049 0.000 0.763 390 L CB -0.253 41.748 42.059 -0.097 0.000 0.908 390 L HN 0.242 nan 8.230 nan 0.000 0.437 391 N N -0.671 117.993 118.700 -0.061 0.000 2.388 391 N HA 0.039 4.782 4.740 0.005 0.000 0.176 391 N C 1.424 176.959 175.510 0.042 0.000 1.062 391 N CA 1.047 54.097 53.050 0.001 0.000 0.895 391 N CB 0.964 39.483 38.487 0.053 0.000 1.018 391 N HN 0.351 nan 8.380 nan 0.000 0.456 392 G N 0.549 109.373 108.800 0.039 0.000 2.157 392 G HA2 -0.230 3.733 3.960 0.005 0.000 0.248 392 G HA3 -0.230 3.733 3.960 0.005 0.000 0.248 392 G C 0.046 174.974 174.900 0.047 0.000 0.979 392 G CA 0.714 45.836 45.100 0.037 0.000 0.650 392 G HN 0.615 nan 8.290 nan 0.000 0.529 393 S N -1.898 113.854 115.700 0.086 0.000 2.636 393 S HA 0.639 5.111 4.470 0.005 0.000 0.266 393 S C 1.032 175.682 174.600 0.083 0.000 1.147 393 S CA 0.912 59.145 58.200 0.056 0.000 0.815 393 S CB 0.643 63.854 63.200 0.019 0.000 1.119 393 S HN 1.547 nan 8.310 nan 0.000 0.470 394 S N 0.361 116.022 115.700 -0.065 0.000 2.593 394 S HA 0.160 4.633 4.470 0.005 0.000 0.217 394 S C 1.213 175.446 174.600 -0.612 0.000 0.966 394 S CA 0.773 58.807 58.200 -0.277 0.000 0.914 394 S CB -0.202 62.855 63.200 -0.238 0.000 0.776 394 S HN 0.716 nan 8.310 nan 0.000 0.523 395 E N 2.014 122.020 120.200 -0.322 0.000 2.118 395 E HA -0.180 4.173 4.350 0.005 0.000 0.195 395 E C 1.826 178.242 176.600 -0.307 0.000 0.992 395 E CA 1.621 57.861 56.400 -0.266 0.000 0.804 395 E CB -0.351 29.295 29.700 -0.090 0.000 0.741 395 E HN 0.902 nan 8.360 nan 0.000 0.458 396 W N 0.836 122.064 121.300 -0.119 0.000 2.336 396 W HA -0.231 4.432 4.660 0.005 0.000 0.277 396 W C 1.339 177.774 176.519 -0.140 0.000 1.211 396 W CA 0.756 58.023 57.345 -0.129 0.000 1.187 396 W CB -0.938 28.420 29.460 -0.169 0.000 1.132 396 W HN 0.052 nan 8.180 nan 0.000 0.562 397 R N 0.751 120.661 120.500 -0.984 0.000 2.159 397 R HA -0.100 4.243 4.340 0.005 0.000 0.237 397 R C 2.235 178.371 176.300 -0.273 0.000 1.131 397 R CA 1.810 57.421 56.100 -0.815 0.000 0.982 397 R CB -0.360 29.350 30.300 -0.983 0.000 0.868 397 R HN 0.083 nan 8.270 nan 0.000 0.453 398 S N -0.366 115.207 115.700 -0.210 0.000 2.548 398 S HA 0.087 4.560 4.470 0.005 0.000 0.215 398 S C 1.543 176.126 174.600 -0.028 0.000 0.976 398 S CA -0.024 58.119 58.200 -0.095 0.000 0.908 398 S CB 0.401 63.542 63.200 -0.097 0.000 0.781 398 S HN 0.281 nan 8.310 nan 0.000 0.519 399 R N 1.452 121.955 120.500 0.005 0.000 2.195 399 R HA 0.225 4.568 4.340 0.005 0.000 0.197 399 R C 0.861 177.202 176.300 0.068 0.000 0.990 399 R CA 0.146 56.269 56.100 0.038 0.000 1.048 399 R CB -0.011 30.319 30.300 0.050 0.000 0.997 399 R HN 0.484 nan 8.270 nan 0.000 0.502 400 I N -0.366 120.273 120.570 0.115 0.000 2.882 400 I HA 0.298 4.471 4.170 0.005 0.000 0.286 400 I C -0.381 175.807 176.117 0.118 0.000 1.139 400 I CA -0.057 61.324 61.300 0.135 0.000 1.379 400 I CB 1.503 39.634 38.000 0.217 0.000 1.410 400 I HN -0.151 nan 8.210 nan 0.000 0.594 401 T N 3.209 117.820 114.554 0.096 0.000 2.889 401 T HA 0.608 4.960 4.350 0.005 0.000 0.315 401 T C -0.703 174.036 174.700 0.065 0.000 1.291 401 T CA -0.243 61.903 62.100 0.076 0.000 1.028 401 T CB 1.335 70.232 68.868 0.050 0.000 1.235 401 T HN 1.017 nan 8.240 nan 0.000 0.491 402 A N 2.972 125.825 122.820 0.053 0.000 2.520 402 A HA 0.529 4.852 4.320 0.005 0.000 0.245 402 A C 0.955 178.561 177.584 0.037 0.000 1.072 402 A CA 0.261 52.325 52.037 0.045 0.000 0.761 402 A CB -0.379 18.636 19.000 0.025 0.000 1.004 402 A HN 1.228 nan 8.150 nan 0.000 0.499 403 S N 2.861 118.586 115.700 0.041 0.000 2.608 403 S HA 0.312 4.784 4.470 0.005 0.000 0.261 403 S C -1.761 172.856 174.600 0.029 0.000 1.314 403 S CA -0.583 57.635 58.200 0.029 0.000 0.992 403 S CB 0.227 63.441 63.200 0.023 0.000 0.935 403 S HN 0.450 nan 8.310 nan 0.000 0.564 404 P HA -0.078 nan 4.420 nan 0.000 0.216 404 P C 1.575 178.895 177.300 0.033 0.000 1.153 404 P CA 2.039 65.153 63.100 0.024 0.000 0.858 404 P CB -0.305 31.407 31.700 0.019 0.000 0.789 405 A N -0.726 122.116 122.820 0.038 0.000 1.902 405 A HA -0.150 4.172 4.320 0.005 0.000 0.217 405 A C 2.308 179.925 177.584 0.055 0.000 1.181 405 A CA 1.802 53.871 52.037 0.055 0.000 0.623 405 A CB -1.672 17.350 19.000 0.037 0.000 0.818 405 A HN 0.054 nan 8.150 nan 0.000 0.443 406 V N 0.139 120.092 119.914 0.066 0.000 2.515 406 V HA -0.227 3.896 4.120 0.005 0.000 0.250 406 V C 2.362 178.459 176.094 0.005 0.000 1.058 406 V CA 1.693 64.043 62.300 0.083 0.000 1.064 406 V CB -0.678 31.227 31.823 0.136 0.000 0.675 406 V HN 0.558 nan 8.190 nan 0.000 0.461 407 I N 0.217 120.788 120.570 0.001 0.000 2.163 407 I HA -0.255 3.917 4.170 0.005 0.000 0.243 407 I C 2.316 178.401 176.117 -0.053 0.000 1.085 407 I CA 1.730 63.017 61.300 -0.022 0.000 1.347 407 I CB -0.433 37.566 38.000 -0.003 0.000 1.044 407 I HN 0.329 nan 8.210 nan 0.000 0.408 408 D N -0.152 120.227 120.400 -0.035 0.000 2.117 408 D HA -0.211 4.432 4.640 0.005 0.000 0.198 408 D C 1.984 178.076 176.300 -0.346 0.000 0.982 408 D CA 1.190 55.160 54.000 -0.049 0.000 0.828 408 D CB -0.345 40.532 40.800 0.128 0.000 0.967 408 D HN 0.283 nan 8.370 nan 0.000 0.464 409 Y N 2.001 121.866 120.300 -0.725 0.000 2.114 409 Y HA -0.181 4.371 4.550 0.004 0.000 0.284 409 Y C 2.325 177.834 175.900 -0.653 0.000 1.143 409 Y CA 0.571 57.975 58.100 -1.160 0.000 1.135 409 Y CB -0.689 37.291 38.460 -0.801 0.000 0.980 409 Y HN -0.212 nan 8.280 nan 0.000 0.499 410 V N 1.084 120.822 119.914 -0.294 0.000 2.343 410 V HA -0.321 3.801 4.120 0.005 0.000 0.247 410 V C 2.265 178.236 176.094 -0.206 0.000 1.051 410 V CA 2.010 64.148 62.300 -0.269 0.000 1.036 410 V CB -0.731 30.980 31.823 -0.187 0.000 0.654 410 V HN 0.389 nan 8.190 nan 0.000 0.451 411 N N 0.242 118.844 118.700 -0.162 0.000 2.104 411 N HA -0.201 4.541 4.740 0.005 0.000 0.190 411 N C 1.988 177.436 175.510 -0.104 0.000 1.024 411 N CA 1.553 54.540 53.050 -0.105 0.000 0.853 411 N CB -0.442 38.009 38.487 -0.059 0.000 1.008 411 N HN 0.354 nan 8.380 nan 0.000 0.424 412 R N 1.168 121.579 120.500 -0.148 0.000 2.075 412 R HA 0.112 4.455 4.340 0.005 0.000 0.232 412 R C 2.148 178.360 176.300 -0.146 0.000 1.126 412 R CA 0.935 56.985 56.100 -0.083 0.000 0.963 412 R CB -0.766 29.530 30.300 -0.008 0.000 0.858 412 R HN 0.216 nan 8.270 nan 0.000 0.435 413 L N 0.371 121.440 121.223 -0.256 0.000 2.083 413 L HA -0.122 4.221 4.340 0.005 0.000 0.209 413 L C 2.208 178.981 176.870 -0.162 0.000 1.083 413 L CA 1.613 56.288 54.840 -0.276 0.000 0.752 413 L CB -0.430 41.419 42.059 -0.351 0.000 0.899 413 L HN 0.313 nan 8.230 nan 0.000 0.433 414 E N -0.244 119.875 120.200 -0.135 0.000 2.152 414 E HA -0.244 4.109 4.350 0.005 0.000 0.192 414 E C 1.977 178.543 176.600 -0.057 0.000 0.983 414 E CA 0.880 57.226 56.400 -0.089 0.000 0.818 414 E CB 0.059 29.708 29.700 -0.084 0.000 0.758 414 E HN 0.504 nan 8.360 nan 0.000 0.467 415 E N 1.138 121.308 120.200 -0.049 0.000 2.072 415 E HA -0.161 4.192 4.350 0.005 0.000 0.191 415 E C 2.100 178.694 176.600 -0.010 0.000 0.985 415 E CA 0.641 57.031 56.400 -0.018 0.000 0.801 415 E CB 0.022 29.725 29.700 0.004 0.000 0.750 415 E HN 0.184 nan 8.360 nan 0.000 0.452 416 I N 0.777 121.335 120.570 -0.019 0.000 2.208 416 I HA -0.289 3.883 4.170 0.005 0.000 0.245 416 I C 2.899 179.010 176.117 -0.010 0.000 1.097 416 I CA 1.163 62.461 61.300 -0.004 0.000 1.363 416 I CB -0.359 37.627 38.000 -0.023 0.000 1.051 416 I HN 0.150 nan 8.210 nan 0.000 0.413 417 R N 1.018 121.503 120.500 -0.026 0.000 2.080 417 R HA -0.212 4.131 4.340 0.005 0.000 0.236 417 R C 1.893 178.185 176.300 -0.013 0.000 1.137 417 R CA 2.253 58.342 56.100 -0.017 0.000 0.943 417 R CB -0.236 30.047 30.300 -0.029 0.000 0.846 417 R HN 0.282 nan 8.270 nan 0.000 0.431 418 D N 0.244 120.634 120.400 -0.017 0.000 2.144 418 D HA -0.120 4.523 4.640 0.005 0.000 0.199 418 D C 1.269 177.563 176.300 -0.010 0.000 0.984 418 D CA 1.057 55.049 54.000 -0.013 0.000 0.834 418 D CB -0.312 40.479 40.800 -0.014 0.000 0.955 418 D HN 0.270 nan 8.370 nan 0.000 0.465 419 N N -0.075 118.620 118.700 -0.008 0.000 2.412 419 N HA -0.022 4.721 4.740 0.005 0.000 0.184 419 N C 0.115 175.614 175.510 -0.018 0.000 1.101 419 N CA 0.105 53.148 53.050 -0.010 0.000 0.881 419 N CB 0.689 39.175 38.487 -0.002 0.000 0.969 419 N HN -0.136 nan 8.380 nan 0.000 0.459 420 V N 1.452 121.357 119.914 -0.015 0.000 5.949 420 V HA -0.225 3.898 4.120 0.005 0.000 0.287 420 V C -0.111 175.950 176.094 -0.055 0.000 0.603 420 V CA 0.543 62.829 62.300 -0.023 0.000 0.608 420 V CB -1.677 30.134 31.823 -0.020 0.000 0.259 420 V HN 0.323 nan 8.190 nan 0.000 0.742 421 D N 1.355 121.734 120.400 -0.034 0.000 2.468 421 D HA 0.447 5.090 4.640 0.005 0.000 0.218 421 D C 1.366 177.612 176.300 -0.090 0.000 1.155 421 D CA 0.700 54.677 54.000 -0.039 0.000 0.924 421 D CB 1.111 41.951 40.800 0.067 0.000 1.029 421 D HN 0.382 nan 8.370 nan 0.000 0.515 422 G N 4.270 112.878 108.800 -0.319 0.000 2.480 422 G HA2 -0.209 3.754 3.960 0.005 0.000 0.216 422 G HA3 -0.209 3.754 3.960 0.005 0.000 0.216 422 G C -0.775 173.993 174.900 -0.220 0.000 1.200 422 G CA 0.407 45.185 45.100 -0.536 0.000 0.782 422 G HN 0.430 nan 8.290 nan 0.000 0.554 423 P HA -0.066 nan 4.420 nan 0.000 0.215 423 P C 2.188 179.545 177.300 0.096 0.000 1.153 423 P CA 2.110 65.266 63.100 0.093 0.000 0.853 423 P CB -0.180 31.591 31.700 0.118 0.000 0.788 424 A N -0.149 122.709 122.820 0.064 0.000 1.902 424 A HA -0.159 4.163 4.320 0.005 0.000 0.217 424 A C 2.157 179.875 177.584 0.224 0.000 1.181 424 A CA 1.208 53.279 52.037 0.056 0.000 0.623 424 A CB -1.675 17.370 19.000 0.075 0.000 0.818 424 A HN 0.139 nan 8.150 nan 0.000 0.443 425 L N 0.291 121.628 121.223 0.190 0.000 2.046 425 L HA -0.120 4.223 4.340 0.005 0.000 0.208 425 L C 2.385 179.443 176.870 0.313 0.000 1.077 425 L CA 2.067 57.051 54.840 0.239 0.000 0.747 425 L CB -0.849 41.313 42.059 0.172 0.000 0.896 425 L HN 0.259 nan 8.230 nan 0.000 0.432 426 V N 0.744 120.823 119.914 0.275 0.000 2.392 426 V HA -0.285 3.838 4.120 0.005 0.000 0.249 426 V C 3.013 179.305 176.094 0.331 0.000 1.059 426 V CA 1.557 64.026 62.300 0.283 0.000 1.051 426 V CB -1.129 30.834 31.823 0.233 0.000 0.658 426 V HN 0.599 nan 8.190 nan 0.000 0.455 427 A N -1.026 121.937 122.820 0.239 0.000 1.883 427 A HA -0.268 4.055 4.320 0.005 0.000 0.217 427 A C 2.147 179.852 177.584 0.202 0.000 1.186 427 A CA 1.935 54.077 52.037 0.176 0.000 0.624 427 A CB -0.819 18.196 19.000 0.025 0.000 0.822 427 A HN 0.662 nan 8.150 nan 0.000 0.444 428 H N -1.940 117.260 119.070 0.217 0.000 2.423 428 H HA -0.125 4.434 4.556 0.005 0.000 0.297 428 H C 2.093 177.533 175.328 0.187 0.000 1.075 428 H CA 1.596 57.745 56.048 0.168 0.000 1.342 428 H CB -0.291 29.556 29.762 0.142 0.000 1.395 428 H HN 0.698 nan 8.280 nan 0.000 0.530 429 H N 0.302 119.579 119.070 0.345 0.000 2.321 429 H HA -0.184 4.375 4.556 0.004 0.000 0.300 429 H C 2.234 177.831 175.328 0.449 0.000 1.087 429 H CA 1.819 58.136 56.048 0.450 0.000 1.319 429 H CB -0.289 29.774 29.762 0.501 0.000 1.379 429 H HN 0.342 nan 8.280 nan 0.000 0.501 430 Y N 1.321 121.909 120.300 0.480 0.000 2.097 430 Y HA -0.225 4.326 4.550 0.002 0.000 0.282 430 Y C 2.576 178.558 175.900 0.137 0.000 1.152 430 Y CA 1.922 60.243 58.100 0.369 0.000 1.136 430 Y CB -0.723 37.950 38.460 0.354 0.000 0.975 430 Y HN -0.029 nan 8.280 nan 0.000 0.498 431 V N 1.092 120.968 119.914 -0.064 0.000 2.343 431 V HA -0.279 3.844 4.120 0.005 0.000 0.247 431 V C 2.556 178.443 176.094 -0.346 0.000 1.051 431 V CA 2.177 64.254 62.300 -0.373 0.000 1.036 431 V CB -0.590 30.980 31.823 -0.422 0.000 0.654 431 V HN 0.333 nan 8.190 nan 0.000 0.451 432 R N -0.961 119.396 120.500 -0.239 0.000 2.051 432 R HA -0.011 4.332 4.340 0.005 0.000 0.225 432 R C 2.228 178.433 176.300 -0.158 0.000 1.155 432 R CA 1.533 57.501 56.100 -0.220 0.000 0.945 432 R CB -1.050 28.991 30.300 -0.433 0.000 0.840 432 R HN 0.542 nan 8.270 nan 0.000 0.432 433 Y N 0.698 120.963 120.300 -0.058 0.000 2.200 433 Y HA -0.110 4.443 4.550 0.004 0.000 0.290 433 Y C 2.220 177.975 175.900 -0.241 0.000 1.137 433 Y CA 0.615 58.642 58.100 -0.121 0.000 1.163 433 Y CB -0.610 37.688 38.460 -0.270 0.000 0.988 433 Y HN -0.052 nan 8.280 nan 0.000 0.518 434 L N -0.122 120.971 121.223 -0.217 0.000 2.141 434 L HA -0.026 4.316 4.340 0.005 0.000 0.209 434 L C 2.390 179.167 176.870 -0.154 0.000 1.094 434 L CA 1.847 56.503 54.840 -0.307 0.000 0.763 434 L CB -1.118 40.687 42.059 -0.423 0.000 0.908 434 L HN 0.226 nan 8.230 nan 0.000 0.437 435 G N -1.297 107.437 108.800 -0.109 0.000 2.402 435 G HA2 -0.247 3.716 3.960 0.005 0.000 0.216 435 G HA3 -0.247 3.716 3.960 0.005 0.000 0.216 435 G C 1.264 176.254 174.900 0.150 0.000 1.162 435 G CA 0.769 45.900 45.100 0.052 0.000 0.777 435 G HN 0.366 nan 8.290 nan 0.000 0.539 436 D N 0.655 121.161 120.400 0.177 0.000 2.144 436 D HA -0.060 4.583 4.640 0.005 0.000 0.199 436 D C 2.472 178.912 176.300 0.233 0.000 0.984 436 D CA 0.527 54.697 54.000 0.283 0.000 0.834 436 D CB -0.222 40.743 40.800 0.274 0.000 0.955 436 D HN 0.303 nan 8.370 nan 0.000 0.465 437 L N 0.001 121.237 121.223 0.021 0.000 2.552 437 L HA -0.023 4.320 4.340 0.005 0.000 0.227 437 L C 1.778 178.651 176.870 0.005 0.000 1.146 437 L CA 0.370 55.152 54.840 -0.098 0.000 0.858 437 L CB 0.092 41.976 42.059 -0.292 0.000 0.969 437 L HN -0.088 nan 8.230 nan 0.000 0.451 438 S N -0.966 114.768 115.700 0.056 0.000 3.128 438 S HA 0.187 4.660 4.470 0.005 0.000 0.171 438 S C 1.770 176.434 174.600 0.107 0.000 0.707 438 S CA 0.275 58.514 58.200 0.065 0.000 0.851 438 S CB -0.594 62.635 63.200 0.047 0.000 0.872 438 S HN 0.287 nan 8.310 nan 0.000 0.724 439 G N 1.237 110.125 108.800 0.146 0.000 2.450 439 G HA2 -0.079 3.883 3.960 0.005 0.000 0.220 439 G HA3 -0.079 3.883 3.960 0.005 0.000 0.220 439 G C 1.365 176.365 174.900 0.167 0.000 1.130 439 G CA 1.166 46.365 45.100 0.165 0.000 0.760 439 G HN 0.580 nan 8.290 nan 0.000 0.557 440 G N 0.068 109.023 108.800 0.259 0.000 2.450 440 G HA2 -0.195 3.768 3.960 0.005 0.000 0.220 440 G HA3 -0.195 3.768 3.960 0.005 0.000 0.220 440 G C 1.809 176.772 174.900 0.105 0.000 1.130 440 G CA 1.074 46.390 45.100 0.360 0.000 0.760 440 G HN 0.396 nan 8.290 nan 0.000 0.557 441 Q N 0.209 120.085 119.800 0.127 0.000 2.124 441 Q HA -0.038 4.305 4.340 0.005 0.000 0.202 441 Q C 2.931 178.910 176.000 -0.035 0.000 0.977 441 Q CA 0.990 56.828 55.803 0.059 0.000 0.850 441 Q CB -0.716 28.072 28.738 0.084 0.000 0.901 441 Q HN 0.459 nan 8.270 nan 0.000 0.429 442 V N 1.085 120.986 119.914 -0.021 0.000 2.323 442 V HA -0.208 3.915 4.120 0.005 0.000 0.244 442 V C 2.365 178.392 176.094 -0.111 0.000 1.041 442 V CA 1.235 63.508 62.300 -0.045 0.000 1.025 442 V CB -0.592 31.229 31.823 -0.004 0.000 0.656 442 V HN 0.222 nan 8.190 nan 0.000 0.451 443 I N 0.867 121.352 120.570 -0.142 0.000 2.151 443 I HA -0.304 3.868 4.170 0.005 0.000 0.243 443 I C 2.731 178.610 176.117 -0.397 0.000 1.080 443 I CA 1.735 62.901 61.300 -0.223 0.000 1.339 443 I CB -0.660 37.241 38.000 -0.166 0.000 1.039 443 I HN 0.305 nan 8.210 nan 0.000 0.409 444 A N 0.897 123.344 122.820 -0.621 0.000 1.908 444 A HA -0.224 4.099 4.320 0.005 0.000 0.218 444 A C 2.406 179.840 177.584 -0.250 0.000 1.181 444 A CA 1.622 53.361 52.037 -0.498 0.000 0.627 444 A CB -0.620 18.173 19.000 -0.345 0.000 0.818 444 A HN 0.338 nan 8.150 nan 0.000 0.445 445 R N -1.292 119.096 120.500 -0.187 0.000 2.083 445 R HA -0.135 4.208 4.340 0.005 0.000 0.237 445 R C 2.159 178.349 176.300 -0.183 0.000 1.137 445 R CA 1.638 57.650 56.100 -0.147 0.000 0.951 445 R CB -0.447 29.788 30.300 -0.110 0.000 0.851 445 R HN 0.417 nan 8.270 nan 0.000 0.434 446 M N -0.006 119.488 119.600 -0.177 0.000 2.159 446 M HA -0.106 4.377 4.480 0.005 0.000 0.263 446 M C 2.176 178.363 176.300 -0.188 0.000 1.063 446 M CA 1.490 56.694 55.300 -0.161 0.000 1.110 446 M CB -0.601 31.970 32.600 -0.049 0.000 1.374 446 M HN 0.146 nan 8.290 nan 0.000 0.411 447 M N -0.680 118.787 119.600 -0.221 0.000 2.175 447 M HA -0.159 4.324 4.480 0.005 0.000 0.264 447 M C 2.103 178.305 176.300 -0.163 0.000 1.063 447 M CA 1.496 56.664 55.300 -0.219 0.000 1.119 447 M CB -1.332 30.944 32.600 -0.540 0.000 1.377 447 M HN 0.386 nan 8.290 nan 0.000 0.415 448 Q N 0.356 120.052 119.800 -0.174 0.000 2.049 448 Q HA -0.111 4.232 4.340 0.005 0.000 0.198 448 Q C 2.158 178.060 176.000 -0.164 0.000 0.971 448 Q CA 1.422 57.149 55.803 -0.128 0.000 0.833 448 Q CB 0.153 28.826 28.738 -0.109 0.000 0.896 448 Q HN 0.412 nan 8.270 nan 0.000 0.434 449 R N -0.985 119.366 120.500 -0.248 0.000 2.092 449 R HA -0.081 4.262 4.340 0.005 0.000 0.231 449 R C 2.160 178.205 176.300 -0.425 0.000 1.119 449 R CA 1.294 57.191 56.100 -0.337 0.000 0.970 449 R CB -0.082 29.962 30.300 -0.428 0.000 0.864 449 R HN 0.404 nan 8.270 nan 0.000 0.440 450 H N -1.647 117.191 119.070 -0.386 0.000 2.465 450 H HA 0.045 4.604 4.556 0.004 0.000 0.289 450 H C 0.811 175.785 175.328 -0.590 0.000 1.022 450 H CA 1.042 56.726 56.048 -0.607 0.000 1.340 450 H CB 0.405 29.562 29.762 -1.008 0.000 1.437 450 H HN 0.306 nan 8.280 nan 0.000 0.539 451 Y N -1.143 119.163 120.300 0.010 0.000 2.527 451 Y HA 0.291 4.844 4.550 0.005 0.000 0.247 451 Y C 1.608 177.488 175.900 -0.033 0.000 1.138 451 Y CA 0.065 58.155 58.100 -0.016 0.000 1.228 451 Y CB 1.238 39.675 38.460 -0.038 0.000 1.252 451 Y HN 0.182 nan 8.280 nan 0.000 0.531 452 G N 1.231 110.060 108.800 0.048 0.000 2.153 452 G HA2 -0.291 3.672 3.960 0.005 0.000 0.252 452 G HA3 -0.291 3.672 3.960 0.005 0.000 0.252 452 G C 0.032 174.946 174.900 0.024 0.000 0.994 452 G CA 0.190 45.301 45.100 0.017 0.000 0.698 452 G HN 0.124 nan 8.290 nan 0.000 0.521 453 V N 1.173 121.103 119.914 0.027 0.000 2.673 453 V HA 0.173 4.296 4.120 0.005 0.000 0.303 453 V C 0.749 176.847 176.094 0.007 0.000 1.046 453 V CA -0.088 62.225 62.300 0.021 0.000 1.126 453 V CB 0.786 32.599 31.823 -0.016 0.000 0.934 453 V HN 0.333 nan 8.190 nan 0.000 0.487 454 D N 6.284 126.697 120.400 0.022 0.000 2.345 454 D HA 0.194 4.837 4.640 0.005 0.000 0.247 454 D C -1.453 174.858 176.300 0.017 0.000 1.108 454 D CA -1.663 52.344 54.000 0.012 0.000 0.894 454 D CB 1.280 42.088 40.800 0.013 0.000 1.203 454 D HN 0.273 nan 8.370 nan 0.000 0.430 455 P HA -0.139 nan 4.420 nan 0.000 0.218 455 P C 0.794 178.099 177.300 0.009 0.000 1.146 455 P CA 1.157 64.257 63.100 0.000 0.000 0.813 455 P CB 0.302 31.985 31.700 -0.028 0.000 0.778 456 E N -0.706 119.496 120.200 0.004 0.000 2.268 456 E HA -0.049 4.304 4.350 0.005 0.000 0.195 456 E C 1.618 178.235 176.600 0.028 0.000 0.995 456 E CA 0.851 57.254 56.400 0.005 0.000 0.836 456 E CB -0.316 29.383 29.700 -0.001 0.000 0.763 456 E HN 0.209 nan 8.360 nan 0.000 0.491 457 A N 0.395 123.248 122.820 0.055 0.000 2.345 457 A HA 0.173 4.496 4.320 0.005 0.000 0.225 457 A C 1.242 178.930 177.584 0.172 0.000 1.243 457 A CA -0.002 52.086 52.037 0.085 0.000 0.875 457 A CB 0.147 19.204 19.000 0.095 0.000 0.929 457 A HN 0.106 nan 8.150 nan 0.000 0.502 458 L N -1.094 120.232 121.223 0.172 0.000 3.202 458 L HA 0.237 4.579 4.340 0.005 0.000 0.278 458 L C 1.959 178.971 176.870 0.237 0.000 1.268 458 L CA 0.129 55.149 54.840 0.300 0.000 1.034 458 L CB 0.479 42.701 42.059 0.271 0.000 1.407 458 L HN 0.377 nan 8.230 nan 0.000 0.581 459 G N 0.436 109.307 108.800 0.117 0.000 2.450 459 G HA2 -0.339 3.623 3.960 0.005 0.000 0.220 459 G HA3 -0.339 3.623 3.960 0.005 0.000 0.220 459 G C 1.355 176.228 174.900 -0.045 0.000 1.130 459 G CA 0.543 45.672 45.100 0.049 0.000 0.760 459 G HN 0.398 nan 8.290 nan 0.000 0.557 460 F N 0.938 120.746 119.950 -0.237 0.000 2.115 460 F HA -0.205 4.326 4.527 0.006 0.000 0.300 460 F C 2.084 177.532 175.800 -0.587 0.000 1.092 460 F CA 1.459 59.162 58.000 -0.494 0.000 1.245 460 F CB -0.178 38.430 39.000 -0.654 0.000 0.995 460 F HN 0.267 nan 8.300 nan 0.000 0.481 461 Y N -2.212 118.028 120.300 -0.100 0.000 2.490 461 Y HA 0.052 4.604 4.550 0.004 0.000 0.281 461 Y C 0.346 176.181 175.900 -0.107 0.000 1.174 461 Y CA 0.274 58.309 58.100 -0.110 0.000 1.295 461 Y CB -0.485 38.060 38.460 0.141 0.000 1.062 461 Y HN 0.057 nan 8.280 nan 0.000 0.522 462 H N -0.459 118.488 119.070 -0.204 0.000 2.476 462 H HA 0.350 4.909 4.556 0.005 0.000 0.328 462 H C -1.544 173.566 175.328 -0.365 0.000 1.073 462 H CA -1.430 54.542 56.048 -0.127 0.000 1.229 462 H CB 0.285 30.015 29.762 -0.053 0.000 1.432 462 H HN -0.093 nan 8.280 nan 0.000 0.477 463 F N 4.643 124.224 119.950 -0.615 0.000 2.293 463 F HA 0.156 4.687 4.527 0.007 0.000 0.370 463 F C 1.454 176.892 175.800 -0.602 0.000 1.090 463 F CA -0.547 57.157 58.000 -0.493 0.000 1.133 463 F CB 1.220 39.982 39.000 -0.396 0.000 1.360 463 F HN 0.672 nan 8.300 nan 0.000 0.489 464 E N 2.555 122.555 120.200 -0.334 0.000 2.130 464 E HA -0.149 4.204 4.350 0.005 0.000 0.196 464 E C 2.204 178.765 176.600 -0.065 0.000 0.998 464 E CA 1.600 57.917 56.400 -0.139 0.000 0.806 464 E CB -0.126 29.588 29.700 0.023 0.000 0.738 464 E HN 0.698 nan 8.360 nan 0.000 0.459 465 G N -0.517 108.253 108.800 -0.050 0.000 3.314 465 G HA2 0.230 4.193 3.960 0.005 0.000 0.238 465 G HA3 0.230 4.193 3.960 0.005 0.000 0.238 465 G C 0.107 174.978 174.900 -0.049 0.000 1.184 465 G CA -0.246 44.839 45.100 -0.026 0.000 0.806 465 G HN 0.162 nan 8.290 nan 0.000 0.536 466 I N 0.632 121.144 120.570 -0.096 0.000 2.542 466 I HA 0.301 4.474 4.170 0.005 0.000 0.278 466 I C 0.990 177.063 176.117 -0.073 0.000 1.069 466 I CA -0.765 60.460 61.300 -0.125 0.000 1.100 466 I CB 1.818 39.603 38.000 -0.359 0.000 1.204 466 I HN 0.014 nan 8.210 nan 0.000 0.470 467 A N 5.440 128.253 122.820 -0.011 0.000 1.878 467 A HA 0.127 4.449 4.320 0.005 0.000 0.213 467 A C 1.090 178.687 177.584 0.022 0.000 1.192 467 A CA 0.822 52.868 52.037 0.015 0.000 0.619 467 A CB 0.066 19.086 19.000 0.033 0.000 0.837 467 A HN 0.581 nan 8.150 nan 0.000 0.446 468 K N 1.156 121.576 120.400 0.034 0.000 2.184 468 K HA 0.417 4.740 4.320 0.005 0.000 0.259 468 K C 0.122 176.757 176.600 0.058 0.000 1.119 468 K CA -0.243 56.072 56.287 0.046 0.000 0.991 468 K CB 0.673 33.205 32.500 0.054 0.000 1.522 468 K HN 0.332 nan 8.250 nan 0.000 0.405 469 L N 1.703 122.945 121.223 0.031 0.000 2.083 469 L HA -0.213 4.129 4.340 0.005 0.000 0.209 469 L C 2.135 179.044 176.870 0.064 0.000 1.083 469 L CA 1.167 56.019 54.840 0.021 0.000 0.752 469 L CB -0.257 41.797 42.059 -0.008 0.000 0.899 469 L HN 0.458 nan 8.230 nan 0.000 0.433 470 K N -0.041 120.392 120.400 0.054 0.000 2.026 470 K HA -0.100 4.223 4.320 0.005 0.000 0.208 470 K C 2.124 178.763 176.600 0.065 0.000 1.048 470 K CA 1.140 57.459 56.287 0.054 0.000 0.929 470 K CB -0.554 31.970 32.500 0.040 0.000 0.713 470 K HN 0.165 nan 8.250 nan 0.000 0.439 471 V N 0.578 120.534 119.914 0.069 0.000 2.343 471 V HA -0.252 3.870 4.120 0.005 0.000 0.247 471 V C 2.221 178.359 176.094 0.073 0.000 1.051 471 V CA 1.616 63.952 62.300 0.061 0.000 1.036 471 V CB -0.616 31.241 31.823 0.057 0.000 0.654 471 V HN 0.208 nan 8.190 nan 0.000 0.451 472 Y N 1.026 121.326 120.300 -0.001 0.000 2.181 472 Y HA -0.210 4.343 4.550 0.005 0.000 0.288 472 Y C 2.549 178.469 175.900 0.035 0.000 1.146 472 Y CA 1.835 59.936 58.100 0.001 0.000 1.164 472 Y CB -0.083 38.344 38.460 -0.054 0.000 0.982 472 Y HN 0.141 nan 8.280 nan 0.000 0.515 473 K N -0.207 120.298 120.400 0.176 0.000 2.097 473 K HA -0.167 4.156 4.320 0.005 0.000 0.206 473 K C 1.628 178.291 176.600 0.104 0.000 1.049 473 K CA 1.482 57.845 56.287 0.126 0.000 0.933 473 K CB -0.168 32.381 32.500 0.082 0.000 0.717 473 K HN 0.390 nan 8.250 nan 0.000 0.442 474 D N 1.030 121.467 120.400 0.062 0.000 2.144 474 D HA -0.138 4.505 4.640 0.005 0.000 0.200 474 D C 1.720 178.029 176.300 0.015 0.000 0.978 474 D CA 1.144 55.170 54.000 0.044 0.000 0.833 474 D CB 0.017 40.834 40.800 0.028 0.000 0.961 474 D HN 0.320 nan 8.370 nan 0.000 0.470 475 E N -0.232 119.945 120.200 -0.039 0.000 2.106 475 E HA -0.186 4.167 4.350 0.005 0.000 0.192 475 E C 1.991 178.532 176.600 -0.099 0.000 0.984 475 E CA 0.512 56.851 56.400 -0.101 0.000 0.806 475 E CB -0.169 29.420 29.700 -0.186 0.000 0.750 475 E HN 0.336 nan 8.360 nan 0.000 0.458 476 Y N 1.837 122.006 120.300 -0.219 0.000 2.145 476 Y HA -0.208 4.343 4.550 0.002 0.000 0.286 476 Y C 2.221 178.108 175.900 -0.022 0.000 1.145 476 Y CA 1.660 59.683 58.100 -0.127 0.000 1.148 476 Y CB 0.060 38.491 38.460 -0.048 0.000 0.981 476 Y HN -0.156 nan 8.280 nan 0.000 0.507 477 R N -0.125 120.502 120.500 0.211 0.000 2.081 477 R HA -0.157 4.185 4.340 0.005 0.000 0.235 477 R C 2.033 178.339 176.300 0.010 0.000 1.131 477 R CA 1.451 57.633 56.100 0.137 0.000 0.960 477 R CB -0.258 30.125 30.300 0.138 0.000 0.856 477 R HN 0.348 nan 8.270 nan 0.000 0.436 478 E N 0.975 121.165 120.200 -0.018 0.000 2.110 478 E HA -0.156 4.197 4.350 0.005 0.000 0.193 478 E C 1.792 178.337 176.600 -0.092 0.000 0.988 478 E CA 1.212 57.583 56.400 -0.048 0.000 0.804 478 E CB -0.022 29.651 29.700 -0.046 0.000 0.745 478 E HN 0.323 nan 8.360 nan 0.000 0.458 479 K N 0.394 120.707 120.400 -0.144 0.000 2.057 479 K HA -0.057 4.266 4.320 0.005 0.000 0.207 479 K C 2.375 178.850 176.600 -0.207 0.000 1.049 479 K CA 0.760 56.927 56.287 -0.200 0.000 0.931 479 K CB -0.183 32.149 32.500 -0.281 0.000 0.714 479 K HN 0.072 nan 8.250 nan 0.000 0.440 480 L N 1.246 122.342 121.223 -0.212 0.000 2.012 480 L HA -0.238 4.105 4.340 0.005 0.000 0.210 480 L C 1.947 178.757 176.870 -0.100 0.000 1.073 480 L CA 1.105 55.852 54.840 -0.154 0.000 0.748 480 L CB -0.548 41.456 42.059 -0.092 0.000 0.891 480 L HN 0.224 nan 8.230 nan 0.000 0.431 481 N N 0.037 118.692 118.700 -0.075 0.000 2.223 481 N HA -0.150 4.593 4.740 0.005 0.000 0.185 481 N C 1.337 176.810 175.510 -0.062 0.000 1.016 481 N CA 1.022 54.039 53.050 -0.054 0.000 0.863 481 N CB -0.403 38.061 38.487 -0.037 0.000 0.983 481 N HN 0.344 nan 8.380 nan 0.000 0.429 482 N N 0.464 119.115 118.700 -0.082 0.000 2.398 482 N HA 0.079 4.822 4.740 0.005 0.000 0.188 482 N C -0.119 175.330 175.510 -0.101 0.000 1.122 482 N CA 0.005 53.005 53.050 -0.083 0.000 0.866 482 N CB 0.458 38.894 38.487 -0.086 0.000 0.970 482 N HN 0.258 nan 8.380 nan 0.000 0.462 483 L N 1.775 122.928 121.223 -0.116 0.000 2.410 483 L HA 0.099 4.442 4.340 0.005 0.000 0.273 483 L C 0.575 177.397 176.870 -0.081 0.000 1.144 483 L CA 0.002 54.756 54.840 -0.142 0.000 0.863 483 L CB 0.566 42.532 42.059 -0.156 0.000 1.140 483 L HN -0.106 nan 8.230 nan 0.000 0.463 484 E N 5.591 125.745 120.200 -0.077 0.000 2.217 484 E HA 0.360 4.713 4.350 0.005 0.000 0.279 484 E C -0.910 175.710 176.600 0.032 0.000 1.068 484 E CA -0.047 56.340 56.400 -0.021 0.000 0.882 484 E CB 0.827 30.516 29.700 -0.018 0.000 1.039 484 E HN 0.406 nan 8.360 nan 0.000 0.418 485 L N 2.217 123.467 121.223 0.045 0.000 2.431 485 L HA 0.273 4.615 4.340 0.005 0.000 0.266 485 L C 0.304 177.207 176.870 0.056 0.000 0.978 485 L CA -0.896 53.993 54.840 0.083 0.000 0.822 485 L CB 2.088 44.199 42.059 0.087 0.000 1.310 485 L HN 0.511 nan 8.230 nan 0.000 0.409 486 S N -0.413 115.323 115.700 0.060 0.000 2.608 486 S HA 0.131 4.603 4.470 0.005 0.000 0.261 486 S C 0.496 175.118 174.600 0.037 0.000 1.314 486 S CA -0.505 57.718 58.200 0.039 0.000 0.992 486 S CB 1.131 64.350 63.200 0.032 0.000 0.935 486 S HN 0.622 nan 8.310 nan 0.000 0.564 487 D N 1.040 121.456 120.400 0.025 0.000 2.104 487 D HA -0.088 4.555 4.640 0.005 0.000 0.194 487 D C 1.862 178.181 176.300 0.031 0.000 0.994 487 D CA 1.758 55.772 54.000 0.024 0.000 0.830 487 D CB -0.442 40.367 40.800 0.016 0.000 0.959 487 D HN 0.736 nan 8.370 nan 0.000 0.452 488 E N 0.478 120.694 120.200 0.026 0.000 2.072 488 E HA -0.126 4.227 4.350 0.005 0.000 0.191 488 E C 2.193 178.827 176.600 0.056 0.000 0.985 488 E CA 0.765 57.181 56.400 0.027 0.000 0.801 488 E CB -0.124 29.576 29.700 -0.000 0.000 0.750 488 E HN 0.372 nan 8.360 nan 0.000 0.452 489 Q N -0.023 119.812 119.800 0.059 0.000 2.084 489 Q HA -0.152 4.191 4.340 0.005 0.000 0.202 489 Q C 2.312 178.384 176.000 0.121 0.000 0.978 489 Q CA 1.348 57.210 55.803 0.098 0.000 0.844 489 Q CB -0.134 28.662 28.738 0.097 0.000 0.898 489 Q HN 0.130 nan 8.270 nan 0.000 0.426 490 R N 0.986 121.537 120.500 0.084 0.000 2.081 490 R HA -0.188 4.155 4.340 0.005 0.000 0.235 490 R C 2.098 178.434 176.300 0.060 0.000 1.131 490 R CA 1.654 57.792 56.100 0.063 0.000 0.960 490 R CB -0.052 30.271 30.300 0.039 0.000 0.856 490 R HN 0.259 nan 8.270 nan 0.000 0.436 491 E N -0.792 119.448 120.200 0.066 0.000 2.077 491 E HA -0.285 4.068 4.350 0.005 0.000 0.193 491 E C 1.807 178.467 176.600 0.099 0.000 0.989 491 E CA 1.607 58.045 56.400 0.064 0.000 0.800 491 E CB -0.133 29.601 29.700 0.056 0.000 0.746 491 E HN 0.467 nan 8.360 nan 0.000 0.452 492 H N 0.548 119.627 119.070 0.015 0.000 2.321 492 H HA -0.084 4.475 4.556 0.005 0.000 0.300 492 H C 2.133 177.480 175.328 0.031 0.000 1.087 492 H CA 1.762 57.822 56.048 0.020 0.000 1.319 492 H CB -0.375 29.396 29.762 0.015 0.000 1.379 492 H HN 0.231 nan 8.280 nan 0.000 0.501 493 L N -0.327 120.899 121.223 0.005 0.000 1.990 493 L HA -0.200 4.143 4.340 0.005 0.000 0.213 493 L C 2.226 179.065 176.870 -0.051 0.000 1.072 493 L CA 1.596 56.410 54.840 -0.044 0.000 0.755 493 L CB -0.319 41.761 42.059 0.037 0.000 0.889 493 L HN 0.341 nan 8.230 nan 0.000 0.432 494 L N -0.539 120.671 121.223 -0.021 0.000 2.046 494 L HA -0.240 4.103 4.340 0.005 0.000 0.208 494 L C 2.678 179.534 176.870 -0.023 0.000 1.077 494 L CA 1.385 56.213 54.840 -0.020 0.000 0.747 494 L CB -0.503 41.550 42.059 -0.010 0.000 0.896 494 L HN 0.232 nan 8.230 nan 0.000 0.432 495 K N -0.136 120.247 120.400 -0.028 0.000 2.026 495 K HA -0.245 4.078 4.320 0.005 0.000 0.208 495 K C 2.072 178.631 176.600 -0.068 0.000 1.048 495 K CA 1.586 57.855 56.287 -0.031 0.000 0.929 495 K CB -0.107 32.393 32.500 0.000 0.000 0.713 495 K HN 0.097 nan 8.250 nan 0.000 0.439 496 E N 0.942 121.065 120.200 -0.128 0.000 2.110 496 E HA -0.159 4.193 4.350 0.005 0.000 0.193 496 E C 1.729 178.239 176.600 -0.150 0.000 0.988 496 E CA 1.393 57.708 56.400 -0.141 0.000 0.804 496 E CB -0.123 29.463 29.700 -0.190 0.000 0.745 496 E HN 0.313 nan 8.360 nan 0.000 0.458 497 A N -0.574 122.200 122.820 -0.077 0.000 1.902 497 A HA -0.181 4.142 4.320 0.005 0.000 0.217 497 A C 2.449 180.095 177.584 0.104 0.000 1.181 497 A CA 2.035 54.083 52.037 0.019 0.000 0.623 497 A CB -1.001 18.075 19.000 0.125 0.000 0.818 497 A HN 0.338 nan 8.150 nan 0.000 0.443 498 T N 0.142 114.732 114.554 0.059 0.000 2.746 498 T HA -0.113 4.240 4.350 0.005 0.000 0.267 498 T C 1.490 176.171 174.700 -0.032 0.000 1.039 498 T CA 1.535 63.671 62.100 0.059 0.000 1.142 498 T CB -0.398 68.472 68.868 0.004 0.000 0.866 498 T HN 0.475 nan 8.240 nan 0.000 0.444 499 D N 1.310 121.630 120.400 -0.134 0.000 2.144 499 D HA -0.008 4.635 4.640 0.005 0.000 0.199 499 D C 2.310 178.374 176.300 -0.395 0.000 0.984 499 D CA 1.121 54.933 54.000 -0.313 0.000 0.834 499 D CB -0.416 40.222 40.800 -0.269 0.000 0.955 499 D HN 0.405 nan 8.370 nan 0.000 0.465 500 A N 0.178 122.847 122.820 -0.251 0.000 1.902 500 A HA -0.152 4.170 4.320 0.005 0.000 0.217 500 A C 2.118 179.518 177.584 -0.306 0.000 1.181 500 A CA 0.927 52.802 52.037 -0.270 0.000 0.623 500 A CB -1.009 17.669 19.000 -0.536 0.000 0.818 500 A HN 0.156 nan 8.150 nan 0.000 0.443 501 F N -0.188 119.650 119.950 -0.187 0.000 2.134 501 F HA -0.169 4.360 4.527 0.003 0.000 0.299 501 F C 2.451 178.154 175.800 -0.163 0.000 1.097 501 F CA 1.596 59.514 58.000 -0.136 0.000 1.264 501 F CB -0.213 38.760 39.000 -0.046 0.000 1.001 501 F HN 0.040 nan 8.300 nan 0.000 0.479 502 V N -0.411 119.479 119.914 -0.041 0.000 2.287 502 V HA -0.337 3.786 4.120 0.005 0.000 0.248 502 V C 2.118 178.085 176.094 -0.212 0.000 1.053 502 V CA 1.875 64.092 62.300 -0.138 0.000 1.027 502 V CB -0.852 30.810 31.823 -0.268 0.000 0.646 502 V HN 0.258 nan 8.190 nan 0.000 0.447 503 F N 0.352 120.107 119.950 -0.326 0.000 2.126 503 F HA -0.186 4.343 4.527 0.004 0.000 0.299 503 F C 2.570 178.033 175.800 -0.563 0.000 1.096 503 F CA 1.625 59.317 58.000 -0.513 0.000 1.255 503 F CB -0.410 38.001 39.000 -0.982 0.000 0.997 503 F HN 0.196 nan 8.300 nan 0.000 0.479 504 N N -0.672 117.770 118.700 -0.430 0.000 2.166 504 N HA -0.229 4.514 4.740 0.005 0.000 0.186 504 N C 1.765 177.011 175.510 -0.441 0.000 1.019 504 N CA 1.262 54.014 53.050 -0.496 0.000 0.856 504 N CB -0.616 37.579 38.487 -0.488 0.000 0.993 504 N HN 0.495 nan 8.380 nan 0.000 0.426 505 H N 0.988 119.894 119.070 -0.274 0.000 2.389 505 H HA -0.014 4.545 4.556 0.005 0.000 0.299 505 H C 1.775 177.069 175.328 -0.057 0.000 1.081 505 H CA 0.996 56.986 56.048 -0.098 0.000 1.345 505 H CB 0.395 30.174 29.762 0.027 0.000 1.393 505 H HN 0.263 nan 8.280 nan 0.000 0.520 506 Q N -0.041 119.746 119.800 -0.022 0.000 2.167 506 Q HA -0.106 4.237 4.340 0.005 0.000 0.202 506 Q C 2.519 178.513 176.000 -0.011 0.000 0.970 506 Q CA 1.264 57.039 55.803 -0.045 0.000 0.855 506 Q CB 0.262 28.974 28.738 -0.043 0.000 0.911 506 Q HN 0.340 nan 8.270 nan 0.000 0.438 507 V N 0.387 120.256 119.914 -0.074 0.000 2.295 507 V HA -0.250 3.872 4.120 0.005 0.000 0.246 507 V C 1.884 177.996 176.094 0.030 0.000 1.049 507 V CA 1.686 63.959 62.300 -0.045 0.000 1.024 507 V CB -0.571 31.201 31.823 -0.086 0.000 0.648 507 V HN 0.275 nan 8.190 nan 0.000 0.447 508 F N 0.891 120.877 119.950 0.061 0.000 2.134 508 F HA -0.092 4.437 4.527 0.004 0.000 0.299 508 F C 2.462 178.256 175.800 -0.010 0.000 1.097 508 F CA 0.880 58.903 58.000 0.039 0.000 1.264 508 F CB -1.546 37.619 39.000 0.275 0.000 1.001 508 F HN 0.123 nan 8.300 nan 0.000 0.479 509 A N 0.040 123.020 122.820 0.266 0.000 1.902 509 A HA -0.193 4.130 4.320 0.005 0.000 0.217 509 A C 2.029 179.640 177.584 0.045 0.000 1.181 509 A CA 2.044 54.170 52.037 0.149 0.000 0.623 509 A CB -0.865 18.177 19.000 0.069 0.000 0.818 509 A HN 0.260 nan 8.150 nan 0.000 0.443 510 D N 0.007 120.409 120.400 0.004 0.000 2.117 510 D HA -0.105 4.538 4.640 0.005 0.000 0.197 510 D C 1.919 178.163 176.300 -0.093 0.000 0.987 510 D CA 1.010 54.993 54.000 -0.029 0.000 0.829 510 D CB -0.364 40.424 40.800 -0.021 0.000 0.961 510 D HN 0.443 nan 8.370 nan 0.000 0.460 511 L N 0.364 121.446 121.223 -0.236 0.000 2.083 511 L HA -0.082 4.261 4.340 0.005 0.000 0.209 511 L C 2.496 179.185 176.870 -0.302 0.000 1.083 511 L CA 1.386 55.947 54.840 -0.464 0.000 0.752 511 L CB -0.614 40.744 42.059 -1.168 0.000 0.899 511 L HN 0.098 nan 8.230 nan 0.000 0.433 512 G N -0.191 108.518 108.800 -0.152 0.000 2.470 512 G HA2 -0.200 3.762 3.960 0.005 0.000 0.220 512 G HA3 -0.200 3.762 3.960 0.005 0.000 0.220 512 G C 1.428 176.386 174.900 0.097 0.000 1.121 512 G CA 0.332 45.529 45.100 0.162 0.000 0.766 512 G HN 0.346 nan 8.290 nan 0.000 0.553 513 K N 0.097 120.520 120.400 0.039 0.000 2.446 513 K HA 0.309 4.631 4.320 0.005 0.000 0.203 513 K C 1.404 178.019 176.600 0.024 0.000 1.027 513 K CA 0.266 56.574 56.287 0.036 0.000 1.166 513 K CB 0.460 32.975 32.500 0.026 0.000 0.869 513 K HN 0.244 nan 8.250 nan 0.000 0.504 514 G N 1.496 110.309 108.800 0.021 0.000 2.162 514 G HA2 -0.280 3.683 3.960 0.005 0.000 0.260 514 G HA3 -0.280 3.683 3.960 0.005 0.000 0.260 514 G C 0.196 175.098 174.900 0.003 0.000 0.976 514 G CA 0.177 45.288 45.100 0.018 0.000 0.655 514 G HN 0.197 nan 8.290 nan 0.000 0.533 515 L N 0.000 121.216 121.223 -0.011 0.000 2.949 515 L HA 0.000 4.343 4.340 0.005 0.000 0.249 515 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 515 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 515 L HN 0.000 nan 8.230 nan 0.000 0.502