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 1h6g_1_B DATA FIRST_RESID 392 DATA SEQUENCE DSFLETNVPL LVLIEAAKNG NEKEVKEYAQ VFREHANKLI EVANLACSIS DATA SEQUENCE NNEEGVKLVR XSASQLEALC PQVINAALAL AAKPQSKLAQ ENXDLFKEQW DATA SEQUENCE EKQVRVLTDA VDDITSIDDF LAVSENHILE DVNKCVIALQ EKDVDGLDRT DATA SEQUENCE AGAIRGRAAR VIHVVTSEXD NYEPGVYTEK VLEATKLLSN TVXPRFTEQV DATA SEQUENCE EAAVEALSSD PAQPXDENEF IDASRLVYDG IRDIRKAVLX I 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 392 D HA 0.000 nan 4.640 nan 0.000 0.175 392 D C 0.000 176.295 176.300 -0.009 0.000 2.045 392 D CA 0.000 54.035 54.000 0.057 0.000 0.868 392 D CB 0.000 40.827 40.800 0.045 0.000 0.688 393 S N -0.437 115.203 115.700 -0.101 0.000 2.522 393 S HA 0.239 4.709 4.470 -0.000 0.000 0.227 393 S C 1.217 175.463 174.600 -0.589 0.000 0.986 393 S CA 0.814 58.814 58.200 -0.333 0.000 0.929 393 S CB -0.664 62.252 63.200 -0.475 0.000 0.769 393 S HN 0.472 nan 8.310 nan 0.000 0.529 394 F N 1.025 120.896 119.950 -0.131 0.000 2.727 394 F HA 0.480 5.007 4.527 -0.000 0.000 0.302 394 F C 1.576 177.081 175.800 -0.492 0.000 1.097 394 F CA -0.158 57.541 58.000 -0.500 0.000 1.330 394 F CB -0.069 38.706 39.000 -0.376 0.000 1.084 394 F HN 0.165 nan 8.300 nan 0.000 0.578 395 L N -1.195 119.985 121.223 -0.073 0.000 2.408 395 L HA 0.075 4.415 4.340 -0.000 0.000 0.215 395 L C 1.193 178.130 176.870 0.113 0.000 1.081 395 L CA 0.246 55.099 54.840 0.022 0.000 0.840 395 L CB -0.186 41.893 42.059 0.033 0.000 1.002 395 L HN -0.105 nan 8.230 nan 0.000 0.468 396 E N 1.705 121.973 120.200 0.114 0.000 2.498 396 E HA -0.076 4.273 4.350 -0.000 0.000 0.252 396 E C 0.799 177.573 176.600 0.290 0.000 1.025 396 E CA 0.465 56.963 56.400 0.162 0.000 0.938 396 E CB 0.983 30.730 29.700 0.079 0.000 0.947 396 E HN 0.258 nan 8.360 nan 0.000 0.478 397 T N 0.253 114.979 114.554 0.286 0.000 2.985 397 T HA 0.099 4.449 4.350 -0.000 0.000 0.254 397 T C 1.148 176.085 174.700 0.395 0.000 1.021 397 T CA 0.129 62.450 62.100 0.367 0.000 0.957 397 T CB 0.032 69.225 68.868 0.542 0.000 1.047 397 T HN 0.317 nan 8.240 nan 0.000 0.511 398 N N 1.216 120.100 118.700 0.306 0.000 2.171 398 N HA -0.014 4.726 4.740 -0.000 0.000 0.184 398 N C 1.711 177.281 175.510 0.100 0.000 1.021 398 N CA 1.015 54.208 53.050 0.238 0.000 0.854 398 N CB -0.156 38.445 38.487 0.191 0.000 0.994 398 N HN 0.102 nan 8.380 nan 0.000 0.426 399 V N 1.802 121.751 119.914 0.058 0.000 2.261 399 V HA -0.153 3.967 4.120 -0.000 0.000 0.246 399 V C -0.889 175.163 176.094 -0.069 0.000 1.047 399 V CA 1.860 64.150 62.300 -0.016 0.000 1.015 399 V CB -1.323 30.485 31.823 -0.025 0.000 0.642 399 V HN 0.214 nan 8.190 nan 0.000 0.446 400 P HA -0.165 nan 4.420 nan 0.000 0.217 400 P C 1.876 179.094 177.300 -0.136 0.000 1.148 400 P CA 1.257 64.292 63.100 -0.109 0.000 0.828 400 P CB -0.078 31.560 31.700 -0.103 0.000 0.783 401 L N -1.106 120.039 121.223 -0.130 0.000 2.056 401 L HA -0.107 4.233 4.340 -0.000 0.000 0.207 401 L C 2.160 178.857 176.870 -0.290 0.000 1.078 401 L CA 1.727 56.311 54.840 -0.427 0.000 0.749 401 L CB -1.333 40.463 42.059 -0.439 0.000 0.901 401 L HN -0.115 nan 8.230 nan 0.000 0.433 402 L N -1.631 119.490 121.223 -0.170 0.000 2.046 402 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 402 L C 2.422 179.178 176.870 -0.189 0.000 1.077 402 L CA 1.090 55.845 54.840 -0.141 0.000 0.747 402 L CB -0.619 41.387 42.059 -0.089 0.000 0.896 402 L HN 0.135 nan 8.230 nan 0.000 0.432 403 V N -0.168 119.597 119.914 -0.248 0.000 2.358 403 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 403 V C 2.357 178.208 176.094 -0.405 0.000 1.047 403 V CA 1.410 63.478 62.300 -0.386 0.000 1.035 403 V CB -0.360 31.127 31.823 -0.559 0.000 0.658 403 V HN 0.323 nan 8.190 nan 0.000 0.452 404 L N 0.119 121.153 121.223 -0.315 0.000 2.042 404 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 404 L C 2.159 178.936 176.870 -0.156 0.000 1.076 404 L CA 1.968 56.698 54.840 -0.184 0.000 0.749 404 L CB -0.519 41.390 42.059 -0.250 0.000 0.893 404 L HN 0.221 nan 8.230 nan 0.000 0.432 405 I N -0.600 119.856 120.570 -0.190 0.000 2.252 405 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 405 I C 2.482 178.542 176.117 -0.095 0.000 1.102 405 I CA 1.323 62.542 61.300 -0.135 0.000 1.385 405 I CB -0.322 37.599 38.000 -0.131 0.000 1.064 405 I HN 0.332 nan 8.210 nan 0.000 0.414 406 E N 1.500 121.634 120.200 -0.111 0.000 2.118 406 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 406 E C 2.082 178.650 176.600 -0.053 0.000 0.992 406 E CA 1.745 58.096 56.400 -0.083 0.000 0.804 406 E CB -0.185 29.453 29.700 -0.104 0.000 0.741 406 E HN 0.425 nan 8.360 nan 0.000 0.458 407 A N 0.628 123.419 122.820 -0.047 0.000 1.902 407 A HA -0.016 4.303 4.320 -0.000 0.000 0.217 407 A C 2.432 180.029 177.584 0.021 0.000 1.181 407 A CA 2.065 54.125 52.037 0.039 0.000 0.623 407 A CB -0.956 18.154 19.000 0.183 0.000 0.818 407 A HN 0.377 nan 8.150 nan 0.000 0.443 408 A N -0.173 122.644 122.820 -0.006 0.000 1.873 408 A HA -0.144 4.176 4.320 -0.000 0.000 0.215 408 A C 2.089 179.665 177.584 -0.014 0.000 1.186 408 A CA 1.784 53.813 52.037 -0.014 0.000 0.616 408 A CB -0.457 18.522 19.000 -0.036 0.000 0.823 408 A HN 0.517 nan 8.150 nan 0.000 0.442 409 K N 0.035 120.422 120.400 -0.021 0.000 2.113 409 K HA -0.113 4.206 4.320 -0.000 0.000 0.208 409 K C 0.547 177.141 176.600 -0.009 0.000 1.047 409 K CA 1.365 57.642 56.287 -0.016 0.000 0.928 409 K CB -0.169 32.318 32.500 -0.022 0.000 0.716 409 K HN 0.401 nan 8.250 nan 0.000 0.446 410 N N 0.174 118.871 118.700 -0.005 0.000 2.362 410 N HA 0.020 4.760 4.740 -0.000 0.000 0.211 410 N C 0.537 176.049 175.510 0.004 0.000 1.170 410 N CA 0.745 53.796 53.050 0.001 0.000 0.828 410 N CB 0.880 39.370 38.487 0.005 0.000 1.034 410 N HN 0.335 nan 8.380 nan 0.000 0.475 411 G N 1.592 110.393 108.800 0.002 0.000 2.244 411 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.274 411 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.274 411 G C 0.330 175.233 174.900 0.005 0.000 1.002 411 G CA 0.260 45.361 45.100 0.002 0.000 0.740 411 G HN 0.408 nan 8.290 nan 0.000 0.516 412 N N 1.116 119.824 118.700 0.013 0.000 2.739 412 N HA 0.205 4.945 4.740 -0.000 0.000 0.266 412 N C 1.540 177.058 175.510 0.013 0.000 1.168 412 N CA 0.240 53.300 53.050 0.017 0.000 1.055 412 N CB -0.007 38.502 38.487 0.036 0.000 1.393 412 N HN 0.606 nan 8.380 nan 0.000 0.514 413 E N 1.476 121.676 120.200 -0.001 0.000 2.204 413 E HA -0.231 4.119 4.350 -0.000 0.000 0.195 413 E C 1.776 178.362 176.600 -0.022 0.000 0.990 413 E CA 1.442 57.836 56.400 -0.009 0.000 0.821 413 E CB 0.004 29.697 29.700 -0.012 0.000 0.750 413 E HN 0.682 nan 8.360 nan 0.000 0.477 414 K N 1.771 122.154 120.400 -0.030 0.000 2.062 414 K HA -0.125 4.195 4.320 -0.000 0.000 0.205 414 K C 1.761 178.297 176.600 -0.106 0.000 1.051 414 K CA 1.280 57.533 56.287 -0.057 0.000 0.941 414 K CB -0.658 31.812 32.500 -0.050 0.000 0.719 414 K HN 0.117 nan 8.250 nan 0.000 0.440 415 E N 0.218 120.364 120.200 -0.090 0.000 2.204 415 E HA -0.073 4.276 4.350 -0.000 0.000 0.194 415 E C 2.042 178.560 176.600 -0.136 0.000 0.989 415 E CA 0.940 57.221 56.400 -0.198 0.000 0.824 415 E CB -0.068 29.685 29.700 0.088 0.000 0.756 415 E HN 0.299 nan 8.360 nan 0.000 0.477 416 V N 1.654 121.573 119.914 0.008 0.000 2.270 416 V HA -0.216 3.904 4.120 -0.000 0.000 0.245 416 V C 2.439 178.529 176.094 -0.006 0.000 1.043 416 V CA 1.446 63.774 62.300 0.047 0.000 1.014 416 V CB -0.361 31.473 31.823 0.018 0.000 0.645 416 V HN 0.150 nan 8.190 nan 0.000 0.447 417 K N 0.123 120.498 120.400 -0.042 0.000 2.152 417 K HA -0.217 4.103 4.320 -0.000 0.000 0.206 417 K C 1.999 178.562 176.600 -0.061 0.000 1.048 417 K CA 1.771 58.032 56.287 -0.042 0.000 0.933 417 K CB -0.076 32.397 32.500 -0.044 0.000 0.721 417 K HN 0.594 nan 8.250 nan 0.000 0.447 418 E N -1.019 119.096 120.200 -0.140 0.000 2.051 418 E HA -0.134 4.216 4.350 -0.000 0.000 0.189 418 E C 1.878 178.386 176.600 -0.155 0.000 0.979 418 E CA 1.048 57.321 56.400 -0.211 0.000 0.803 418 E CB -0.118 29.341 29.700 -0.401 0.000 0.761 418 E HN 0.271 nan 8.360 nan 0.000 0.451 419 Y N 0.278 120.569 120.300 -0.015 0.000 2.373 419 Y HA -0.031 4.519 4.550 -0.000 0.000 0.293 419 Y C 2.112 178.008 175.900 -0.006 0.000 1.129 419 Y CA 0.673 58.760 58.100 -0.022 0.000 1.226 419 Y CB -0.613 37.818 38.460 -0.049 0.000 1.000 419 Y HN 0.064 nan 8.280 nan 0.000 0.549 420 A N -0.018 122.874 122.820 0.119 0.000 1.902 420 A HA -0.240 4.079 4.320 -0.000 0.000 0.217 420 A C 2.142 179.798 177.584 0.121 0.000 1.181 420 A CA 1.675 53.771 52.037 0.098 0.000 0.623 420 A CB -0.609 18.413 19.000 0.037 0.000 0.818 420 A HN 0.500 nan 8.150 nan 0.000 0.443 421 Q N -0.531 119.312 119.800 0.072 0.000 2.084 421 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 421 Q C 2.150 178.203 176.000 0.088 0.000 0.978 421 Q CA 1.637 57.476 55.803 0.060 0.000 0.844 421 Q CB -0.376 28.380 28.738 0.030 0.000 0.898 421 Q HN 0.489 nan 8.270 nan 0.000 0.426 422 V N 0.675 120.656 119.914 0.111 0.000 2.295 422 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 422 V C 1.936 178.069 176.094 0.066 0.000 1.049 422 V CA 1.842 64.212 62.300 0.117 0.000 1.024 422 V CB -0.616 31.278 31.823 0.119 0.000 0.648 422 V HN 0.337 nan 8.190 nan 0.000 0.447 423 F N 1.390 121.290 119.950 -0.083 0.000 2.095 423 F HA -0.203 4.324 4.527 -0.000 0.000 0.298 423 F C 2.607 178.376 175.800 -0.052 0.000 1.104 423 F CA 2.282 60.197 58.000 -0.143 0.000 1.232 423 F CB -0.432 38.443 39.000 -0.208 0.000 0.987 423 F HN -0.042 nan 8.300 nan 0.000 0.475 424 R N 0.120 120.533 120.500 -0.146 0.000 2.073 424 R HA -0.221 4.119 4.340 -0.000 0.000 0.234 424 R C 2.265 178.512 176.300 -0.088 0.000 1.134 424 R CA 1.854 57.840 56.100 -0.190 0.000 0.952 424 R CB -0.492 29.789 30.300 -0.031 0.000 0.850 424 R HN 0.312 nan 8.270 nan 0.000 0.433 425 E N 0.171 120.391 120.200 0.032 0.000 2.038 425 E HA -0.210 4.139 4.350 -0.000 0.000 0.195 425 E C 1.766 178.453 176.600 0.145 0.000 1.000 425 E CA 1.987 58.450 56.400 0.105 0.000 0.803 425 E CB -0.303 29.510 29.700 0.189 0.000 0.750 425 E HN 0.549 nan 8.360 nan 0.000 0.448 426 H N -0.946 118.119 119.070 -0.008 0.000 2.387 426 H HA -0.071 4.485 4.556 -0.000 0.000 0.299 426 H C 1.883 177.200 175.328 -0.018 0.000 1.090 426 H CA 0.743 56.803 56.048 0.020 0.000 1.332 426 H CB 0.028 29.817 29.762 0.045 0.000 1.386 426 H HN 0.309 nan 8.280 nan 0.000 0.516 427 A N 1.699 124.512 122.820 -0.012 0.000 1.877 427 A HA -0.199 4.120 4.320 -0.000 0.000 0.216 427 A C 2.168 179.775 177.584 0.039 0.000 1.186 427 A CA 1.615 53.657 52.037 0.009 0.000 0.620 427 A CB -0.293 18.588 19.000 -0.197 0.000 0.822 427 A HN 0.376 nan 8.150 nan 0.000 0.443 428 N N -0.283 118.421 118.700 0.008 0.000 2.188 428 N HA -0.125 4.614 4.740 -0.000 0.000 0.184 428 N C 1.617 177.140 175.510 0.022 0.000 1.018 428 N CA 1.499 54.559 53.050 0.017 0.000 0.858 428 N CB -0.298 38.195 38.487 0.009 0.000 0.989 428 N HN 0.397 nan 8.380 nan 0.000 0.426 429 K N 1.042 121.458 120.400 0.027 0.000 2.026 429 K HA -0.034 4.286 4.320 -0.000 0.000 0.208 429 K C 1.835 178.449 176.600 0.023 0.000 1.048 429 K CA 0.549 56.846 56.287 0.018 0.000 0.929 429 K CB -0.638 31.864 32.500 0.003 0.000 0.713 429 K HN 0.068 nan 8.250 nan 0.000 0.439 430 L N 0.490 121.737 121.223 0.040 0.000 2.093 430 L HA -0.007 4.333 4.340 -0.000 0.000 0.208 430 L C 1.799 178.679 176.870 0.016 0.000 1.085 430 L CA 1.563 56.423 54.840 0.034 0.000 0.755 430 L CB -0.242 41.850 42.059 0.054 0.000 0.904 430 L HN 0.235 nan 8.230 nan 0.000 0.435 431 I N -0.805 119.776 120.570 0.018 0.000 2.353 431 I HA -0.228 3.942 4.170 -0.000 0.000 0.248 431 I C 2.448 178.568 176.117 0.005 0.000 1.119 431 I CA 1.100 62.404 61.300 0.008 0.000 1.417 431 I CB -0.183 37.827 38.000 0.016 0.000 1.078 431 I HN 0.411 nan 8.210 nan 0.000 0.421 432 E N 0.875 121.079 120.200 0.007 0.000 2.012 432 E HA -0.227 4.122 4.350 -0.000 0.000 0.197 432 E C 2.310 178.911 176.600 0.001 0.000 1.007 432 E CA 2.046 58.448 56.400 0.003 0.000 0.816 432 E CB 0.057 29.758 29.700 0.003 0.000 0.762 432 E HN 0.198 nan 8.360 nan 0.000 0.451 433 V N 1.378 121.294 119.914 0.003 0.000 2.324 433 V HA -0.346 3.773 4.120 -0.000 0.000 0.250 433 V C 2.440 178.534 176.094 -0.001 0.000 1.060 433 V CA 2.008 64.309 62.300 0.002 0.000 1.042 433 V CB -0.971 30.856 31.823 0.007 0.000 0.650 433 V HN 0.475 nan 8.190 nan 0.000 0.450 434 A N 0.324 123.143 122.820 -0.002 0.000 1.908 434 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 434 A C 2.088 179.668 177.584 -0.007 0.000 1.181 434 A CA 2.129 54.162 52.037 -0.006 0.000 0.627 434 A CB -0.657 18.337 19.000 -0.011 0.000 0.818 434 A HN 0.616 nan 8.150 nan 0.000 0.445 435 N N -0.396 118.300 118.700 -0.006 0.000 2.244 435 N HA -0.090 4.650 4.740 -0.000 0.000 0.183 435 N C 1.509 177.014 175.510 -0.007 0.000 1.016 435 N CA 1.023 54.070 53.050 -0.006 0.000 0.866 435 N CB -0.387 38.097 38.487 -0.004 0.000 0.980 435 N HN 0.310 nan 8.380 nan 0.000 0.430 436 L N 1.495 122.714 121.223 -0.007 0.000 2.046 436 L HA -0.024 4.316 4.340 -0.000 0.000 0.208 436 L C 2.295 179.159 176.870 -0.010 0.000 1.077 436 L CA 1.213 56.048 54.840 -0.008 0.000 0.747 436 L CB -1.133 40.922 42.059 -0.007 0.000 0.896 436 L HN 0.079 nan 8.230 nan 0.000 0.432 437 A N -1.837 120.978 122.820 -0.009 0.000 1.933 437 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 437 A C 2.462 180.037 177.584 -0.015 0.000 1.175 437 A CA 1.845 53.876 52.037 -0.010 0.000 0.628 437 A CB -1.312 17.684 19.000 -0.007 0.000 0.814 437 A HN 0.559 nan 8.150 nan 0.000 0.444 438 C N -0.059 119.233 119.300 -0.013 0.000 2.440 438 C HA -0.081 4.379 4.460 -0.000 0.000 0.278 438 C C 3.411 178.392 174.990 -0.015 0.000 1.295 438 C CA 1.398 60.407 59.018 -0.015 0.000 1.738 438 C CB -1.160 26.572 27.740 -0.012 0.000 1.987 438 C HN 0.815 nan 8.230 nan 0.000 0.492 439 S N 1.871 117.563 115.700 -0.014 0.000 2.402 439 S HA -0.101 4.369 4.470 -0.000 0.000 0.229 439 S C 1.444 176.034 174.600 -0.017 0.000 1.021 439 S CA 1.642 59.834 58.200 -0.013 0.000 0.974 439 S CB -0.759 62.433 63.200 -0.012 0.000 0.800 439 S HN 0.797 nan 8.310 nan 0.000 0.484 440 I N -0.572 119.986 120.570 -0.020 0.000 3.956 440 I HA 0.375 4.545 4.170 -0.000 0.000 0.333 440 I C 0.606 176.705 176.117 -0.030 0.000 1.302 440 I CA -0.454 60.830 61.300 -0.026 0.000 1.122 440 I CB 0.123 38.107 38.000 -0.027 0.000 1.013 440 I HN 0.238 nan 8.210 nan 0.000 0.405 441 S N 1.198 116.880 115.700 -0.030 0.000 2.687 441 S HA 0.367 4.836 4.470 -0.000 0.000 0.283 441 S C 0.349 174.926 174.600 -0.038 0.000 1.170 441 S CA -0.418 57.755 58.200 -0.044 0.000 1.008 441 S CB 1.296 64.465 63.200 -0.052 0.000 1.026 441 S HN 0.480 nan 8.310 nan 0.000 0.541 442 N N 1.180 119.846 118.700 -0.056 0.000 2.171 442 N HA 0.194 4.934 4.740 -0.000 0.000 0.212 442 N C -0.759 174.759 175.510 0.014 0.000 1.184 442 N CA -0.181 52.866 53.050 -0.006 0.000 0.888 442 N CB 0.208 38.659 38.487 -0.061 0.000 1.038 442 N HN 0.471 nan 8.380 nan 0.000 0.517 443 N N 1.562 120.197 118.700 -0.108 0.000 2.482 443 N HA 0.104 4.844 4.740 -0.000 0.000 0.242 443 N C 0.994 176.461 175.510 -0.072 0.000 1.100 443 N CA 0.242 53.196 53.050 -0.160 0.000 0.946 443 N CB 0.485 38.757 38.487 -0.357 0.000 1.227 443 N HN 0.310 nan 8.380 nan 0.000 0.508 444 E N 2.760 122.932 120.200 -0.046 0.000 2.033 444 E HA -0.283 4.066 4.350 -0.000 0.000 0.199 444 E C 1.756 178.338 176.600 -0.030 0.000 1.011 444 E CA 2.310 58.684 56.400 -0.044 0.000 0.815 444 E CB -1.543 28.111 29.700 -0.076 0.000 0.755 444 E HN 0.798 nan 8.360 nan 0.000 0.451 445 E N 0.337 120.526 120.200 -0.018 0.000 2.097 445 E HA 0.004 4.354 4.350 -0.000 0.000 0.196 445 E C 2.655 179.261 176.600 0.009 0.000 1.000 445 E CA 1.811 58.213 56.400 0.002 0.000 0.804 445 E CB -1.472 28.244 29.700 0.026 0.000 0.740 445 E HN 0.708 nan 8.360 nan 0.000 0.454 446 G N 0.099 108.902 108.800 0.006 0.000 2.421 446 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.216 446 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.216 446 G C 1.974 176.870 174.900 -0.006 0.000 1.171 446 G CA 1.310 46.415 45.100 0.008 0.000 0.775 446 G HN 0.469 nan 8.290 nan 0.000 0.543 447 V N 0.847 120.749 119.914 -0.020 0.000 2.392 447 V HA -0.214 3.906 4.120 -0.000 0.000 0.249 447 V C 2.849 178.937 176.094 -0.011 0.000 1.059 447 V CA 2.312 64.602 62.300 -0.017 0.000 1.051 447 V CB -0.375 31.435 31.823 -0.020 0.000 0.658 447 V HN 0.391 nan 8.190 nan 0.000 0.455 448 K N -0.505 119.890 120.400 -0.009 0.000 2.057 448 K HA -0.169 4.151 4.320 -0.000 0.000 0.207 448 K C 2.087 178.685 176.600 -0.004 0.000 1.049 448 K CA 1.445 57.728 56.287 -0.007 0.000 0.931 448 K CB -0.364 32.132 32.500 -0.007 0.000 0.714 448 K HN 0.330 nan 8.250 nan 0.000 0.440 449 L N 0.949 122.172 121.223 -0.000 0.000 2.141 449 L HA -0.119 4.221 4.340 -0.000 0.000 0.209 449 L C 1.937 178.804 176.870 -0.005 0.000 1.094 449 L CA 1.314 56.155 54.840 0.001 0.000 0.763 449 L CB -0.113 41.952 42.059 0.010 0.000 0.908 449 L HN -0.122 nan 8.230 nan 0.000 0.437 450 V N -0.231 119.680 119.914 -0.006 0.000 2.379 450 V HA -0.128 3.992 4.120 -0.000 0.000 0.245 450 V C 1.957 178.043 176.094 -0.013 0.000 1.044 450 V CA 1.010 63.304 62.300 -0.011 0.000 1.036 450 V CB -0.534 31.284 31.823 -0.010 0.000 0.664 450 V HN 0.383 nan 8.190 nan 0.000 0.453 454 A N 1.950 124.749 122.820 -0.034 0.000 1.873 454 A HA 0.038 4.358 4.320 -0.000 0.000 0.215 454 A C 2.206 179.781 177.584 -0.016 0.000 1.186 454 A CA 2.411 54.428 52.037 -0.032 0.000 0.616 454 A CB -1.089 17.900 19.000 -0.017 0.000 0.823 454 A HN 1.198 nan 8.150 nan 0.000 0.442 455 S N -0.365 115.332 115.700 -0.004 0.000 2.423 455 S HA -0.207 4.263 4.470 -0.000 0.000 0.231 455 S C 1.875 176.486 174.600 0.019 0.000 1.014 455 S CA 1.277 59.484 58.200 0.011 0.000 0.965 455 S CB -0.483 62.724 63.200 0.012 0.000 0.785 455 S HN 0.686 nan 8.310 nan 0.000 0.495 456 Q N 0.315 120.118 119.800 0.005 0.000 2.079 456 Q HA 0.066 4.406 4.340 -0.000 0.000 0.200 456 Q C 2.124 178.140 176.000 0.026 0.000 0.974 456 Q CA 1.172 56.986 55.803 0.017 0.000 0.840 456 Q CB -0.375 28.362 28.738 -0.001 0.000 0.898 456 Q HN 0.415 nan 8.270 nan 0.000 0.430 457 L N 1.035 122.237 121.223 -0.035 0.000 2.083 457 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 457 L C 2.155 179.102 176.870 0.128 0.000 1.083 457 L CA 1.762 56.559 54.840 -0.073 0.000 0.752 457 L CB -0.292 41.626 42.059 -0.235 0.000 0.899 457 L HN 0.143 nan 8.230 nan 0.000 0.433 458 E N -0.740 119.511 120.200 0.086 0.000 2.072 458 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 458 E C 2.150 178.821 176.600 0.120 0.000 0.985 458 E CA 1.297 57.760 56.400 0.105 0.000 0.801 458 E CB -0.179 29.556 29.700 0.059 0.000 0.750 458 E HN 0.489 nan 8.360 nan 0.000 0.452 459 A N 0.239 123.123 122.820 0.108 0.000 1.969 459 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 459 A C 2.208 179.881 177.584 0.149 0.000 1.169 459 A CA 0.866 52.967 52.037 0.106 0.000 0.635 459 A CB -0.476 18.578 19.000 0.090 0.000 0.810 459 A HN 0.348 nan 8.150 nan 0.000 0.445 460 L N -1.085 120.272 121.223 0.222 0.000 2.109 460 L HA -0.173 4.167 4.340 -0.000 0.000 0.207 460 L C 2.759 179.829 176.870 0.332 0.000 1.086 460 L CA 1.188 56.222 54.840 0.323 0.000 0.760 460 L CB -0.489 41.852 42.059 0.471 0.000 0.910 460 L HN 0.653 nan 8.230 nan 0.000 0.437 461 C N 1.490 121.038 119.300 0.414 0.000 2.349 461 C HA -0.153 4.307 4.460 -0.000 0.000 0.274 461 C C 0.314 175.362 174.990 0.096 0.000 1.178 461 C CA 1.666 60.833 59.018 0.249 0.000 1.769 461 C CB -1.474 26.360 27.740 0.156 0.000 2.047 461 C HN 0.326 nan 8.230 nan 0.000 0.448 462 P HA -0.135 nan 4.420 nan 0.000 0.218 462 P C 1.362 178.599 177.300 -0.106 0.000 1.149 462 P CA 1.681 64.774 63.100 -0.011 0.000 0.817 462 P CB -0.379 31.322 31.700 0.003 0.000 0.785 463 Q N -0.256 119.448 119.800 -0.159 0.000 2.084 463 Q HA -0.073 4.267 4.340 -0.000 0.000 0.202 463 Q C 2.328 177.866 176.000 -0.770 0.000 0.978 463 Q CA 1.263 56.804 55.803 -0.436 0.000 0.844 463 Q CB -0.754 27.721 28.738 -0.438 0.000 0.898 463 Q HN 0.129 nan 8.270 nan 0.000 0.426 464 V N 1.309 120.889 119.914 -0.557 0.000 2.295 464 V HA -0.265 3.854 4.120 -0.000 0.000 0.246 464 V C 2.192 178.055 176.094 -0.385 0.000 1.049 464 V CA 1.634 63.641 62.300 -0.489 0.000 1.024 464 V CB -0.488 31.147 31.823 -0.313 0.000 0.648 464 V HN 0.330 nan 8.190 nan 0.000 0.447 465 I N 0.240 120.663 120.570 -0.245 0.000 2.286 465 I HA -0.244 3.926 4.170 -0.000 0.000 0.248 465 I C 2.269 178.289 176.117 -0.161 0.000 1.115 465 I CA 1.798 62.995 61.300 -0.172 0.000 1.392 465 I CB -0.499 37.474 38.000 -0.046 0.000 1.065 465 I HN 0.422 nan 8.210 nan 0.000 0.418 466 N N 0.587 119.178 118.700 -0.181 0.000 2.142 466 N HA -0.145 4.595 4.740 -0.000 0.000 0.186 466 N C 2.016 177.449 175.510 -0.128 0.000 1.023 466 N CA 1.081 54.050 53.050 -0.135 0.000 0.852 466 N CB -0.142 38.272 38.487 -0.122 0.000 0.998 466 N HN 0.302 nan 8.380 nan 0.000 0.424 467 A N 1.246 123.946 122.820 -0.201 0.000 1.908 467 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 467 A C 2.292 179.841 177.584 -0.059 0.000 1.181 467 A CA 1.867 53.861 52.037 -0.073 0.000 0.627 467 A CB -0.858 18.144 19.000 0.004 0.000 0.818 467 A HN 0.378 nan 8.150 nan 0.000 0.445 468 A N -0.536 122.214 122.820 -0.116 0.000 1.930 468 A HA 0.027 4.347 4.320 -0.000 0.000 0.217 468 A C 2.157 179.703 177.584 -0.062 0.000 1.175 468 A CA 1.408 53.386 52.037 -0.098 0.000 0.627 468 A CB -0.507 18.403 19.000 -0.150 0.000 0.815 468 A HN 0.479 nan 8.150 nan 0.000 0.443 469 L N -0.897 120.290 121.223 -0.061 0.000 2.056 469 L HA -0.140 4.200 4.340 -0.000 0.000 0.207 469 L C 3.079 179.934 176.870 -0.025 0.000 1.078 469 L CA 0.985 55.802 54.840 -0.038 0.000 0.749 469 L CB -0.527 41.510 42.059 -0.037 0.000 0.901 469 L HN 0.412 nan 8.230 nan 0.000 0.433 470 A N -0.046 122.761 122.820 -0.022 0.000 1.933 470 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 470 A C 2.200 179.782 177.584 -0.002 0.000 1.175 470 A CA 1.614 53.647 52.037 -0.006 0.000 0.628 470 A CB -0.601 18.403 19.000 0.006 0.000 0.814 470 A HN 0.324 nan 8.150 nan 0.000 0.444 471 L N -0.267 120.952 121.223 -0.006 0.000 2.027 471 L HA 0.007 4.346 4.340 -0.000 0.000 0.206 471 L C 2.643 179.508 176.870 -0.008 0.000 1.074 471 L CA 2.225 57.063 54.840 -0.004 0.000 0.745 471 L CB -0.883 41.170 42.059 -0.009 0.000 0.898 471 L HN 0.311 nan 8.230 nan 0.000 0.433 472 A N -0.507 122.305 122.820 -0.013 0.000 1.972 472 A HA -0.081 4.238 4.320 -0.000 0.000 0.219 472 A C 2.421 180.001 177.584 -0.006 0.000 1.169 472 A CA 1.703 53.735 52.037 -0.009 0.000 0.635 472 A CB -1.084 17.910 19.000 -0.009 0.000 0.810 472 A HN 0.589 nan 8.150 nan 0.000 0.446 473 A N -0.739 122.078 122.820 -0.007 0.000 1.930 473 A HA -0.007 4.313 4.320 -0.000 0.000 0.217 473 A C 1.281 178.864 177.584 -0.002 0.000 1.175 473 A CA 1.351 53.386 52.037 -0.004 0.000 0.627 473 A CB -0.092 18.906 19.000 -0.004 0.000 0.815 473 A HN 0.421 nan 8.150 nan 0.000 0.443 474 K N -0.331 120.068 120.400 -0.001 0.000 2.753 474 K HA 0.224 4.544 4.320 -0.000 0.000 0.185 474 K C -2.444 174.156 176.600 0.001 0.000 1.071 474 K CA -1.494 54.794 56.287 0.001 0.000 0.999 474 K CB 1.784 34.286 32.500 0.003 0.000 1.244 474 K HN 0.173 nan 8.250 nan 0.000 0.594 475 P HA -0.161 nan 4.420 nan 0.000 0.226 475 P C 0.498 177.797 177.300 -0.001 0.000 1.153 475 P CA 0.965 64.064 63.100 -0.002 0.000 0.777 475 P CB 0.505 32.203 31.700 -0.003 0.000 0.794 476 Q N -0.079 119.721 119.800 0.000 0.000 2.378 476 Q HA 0.034 4.374 4.340 -0.000 0.000 0.205 476 Q C 1.109 177.110 176.000 0.001 0.000 0.954 476 Q CA 0.384 56.187 55.803 0.000 0.000 0.901 476 Q CB -0.856 27.882 28.738 0.000 0.000 0.981 476 Q HN 0.168 nan 8.270 nan 0.000 0.483 477 S N 1.285 116.986 115.700 0.003 0.000 2.466 477 S HA 0.054 4.524 4.470 -0.000 0.000 0.286 477 S C 1.142 175.745 174.600 0.005 0.000 1.221 477 S CA -0.304 57.899 58.200 0.005 0.000 1.091 477 S CB 0.562 63.766 63.200 0.007 0.000 0.956 477 S HN 0.002 nan 8.310 nan 0.000 0.501 478 K N 4.317 124.719 120.400 0.004 0.000 2.057 478 K HA -0.068 4.252 4.320 -0.000 0.000 0.207 478 K C 1.753 178.356 176.600 0.005 0.000 1.049 478 K CA 1.655 57.944 56.287 0.003 0.000 0.931 478 K CB -0.569 31.932 32.500 0.001 0.000 0.714 478 K HN 0.660 nan 8.250 nan 0.000 0.440 479 L N 0.169 121.396 121.223 0.007 0.000 2.046 479 L HA -0.011 4.329 4.340 -0.000 0.000 0.208 479 L C 2.001 178.883 176.870 0.020 0.000 1.077 479 L CA 2.242 57.089 54.840 0.011 0.000 0.747 479 L CB -1.067 40.999 42.059 0.012 0.000 0.896 479 L HN 0.174 nan 8.230 nan 0.000 0.432 480 A N -0.984 121.849 122.820 0.022 0.000 1.902 480 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 480 A C 2.200 179.802 177.584 0.029 0.000 1.181 480 A CA 1.761 53.816 52.037 0.031 0.000 0.623 480 A CB -0.600 18.412 19.000 0.020 0.000 0.818 480 A HN 0.654 nan 8.150 nan 0.000 0.443 481 Q N -0.590 119.219 119.800 0.016 0.000 2.061 481 Q HA -0.222 4.118 4.340 -0.000 0.000 0.204 481 Q C 2.062 178.070 176.000 0.013 0.000 0.984 481 Q CA 1.904 57.713 55.803 0.011 0.000 0.846 481 Q CB -0.192 28.548 28.738 0.003 0.000 0.902 481 Q HN 0.779 nan 8.270 nan 0.000 0.421 482 E N 0.549 120.754 120.200 0.009 0.000 2.072 482 E HA -0.087 4.263 4.350 -0.000 0.000 0.191 482 E C 0.297 176.897 176.600 -0.000 0.000 0.985 482 E CA 0.294 56.694 56.400 -0.000 0.000 0.801 482 E CB 0.057 29.753 29.700 -0.007 0.000 0.750 482 E HN 0.346 nan 8.360 nan 0.000 0.452 486 L N 0.994 122.200 121.223 -0.029 0.000 2.027 486 L HA 0.059 4.399 4.340 -0.000 0.000 0.206 486 L C 2.240 179.058 176.870 -0.088 0.000 1.074 486 L CA 1.595 56.370 54.840 -0.108 0.000 0.745 486 L CB -1.028 40.883 42.059 -0.248 0.000 0.898 486 L HN 0.029 nan 8.230 nan 0.000 0.433 487 F N 0.295 120.269 119.950 0.040 0.000 2.134 487 F HA -0.217 4.310 4.527 -0.000 0.000 0.299 487 F C 2.536 178.398 175.800 0.103 0.000 1.097 487 F CA 1.534 59.576 58.000 0.069 0.000 1.264 487 F CB -0.602 38.417 39.000 0.032 0.000 1.001 487 F HN 0.111 nan 8.300 nan 0.000 0.479 488 K N 0.382 120.917 120.400 0.224 0.000 2.063 488 K HA -0.200 4.120 4.320 -0.000 0.000 0.208 488 K C 1.944 178.665 176.600 0.202 0.000 1.048 488 K CA 1.661 58.050 56.287 0.170 0.000 0.928 488 K CB -0.076 32.466 32.500 0.069 0.000 0.713 488 K HN 0.111 nan 8.250 nan 0.000 0.442 489 E N 0.765 121.042 120.200 0.128 0.000 2.051 489 E HA -0.231 4.119 4.350 -0.000 0.000 0.192 489 E C 2.063 178.733 176.600 0.117 0.000 0.991 489 E CA 1.196 57.654 56.400 0.096 0.000 0.799 489 E CB -0.330 29.395 29.700 0.042 0.000 0.748 489 E HN 0.354 nan 8.360 nan 0.000 0.449 490 Q N 0.344 120.224 119.800 0.134 0.000 2.084 490 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 490 Q C 1.772 177.887 176.000 0.191 0.000 0.978 490 Q CA 1.391 57.276 55.803 0.138 0.000 0.844 490 Q CB -0.499 28.327 28.738 0.146 0.000 0.898 490 Q HN 0.473 nan 8.270 nan 0.000 0.426 491 W N 1.055 122.434 121.300 0.132 0.000 2.379 491 W HA -0.168 4.492 4.660 -0.000 0.000 0.307 491 W C 1.336 177.922 176.519 0.112 0.000 1.200 491 W CA 1.897 59.332 57.345 0.149 0.000 1.297 491 W CB -0.079 29.494 29.460 0.188 0.000 1.140 491 W HN 0.305 nan 8.180 nan 0.000 0.507 492 E N 0.242 120.583 120.200 0.236 0.000 2.085 492 E HA -0.286 4.064 4.350 -0.000 0.000 0.194 492 E C 2.193 178.791 176.600 -0.003 0.000 0.994 492 E CA 1.687 58.157 56.400 0.116 0.000 0.801 492 E CB -0.416 29.366 29.700 0.137 0.000 0.743 492 E HN 0.193 nan 8.360 nan 0.000 0.453 493 K N 0.593 120.996 120.400 0.006 0.000 2.026 493 K HA -0.207 4.113 4.320 -0.000 0.000 0.208 493 K C 2.210 178.763 176.600 -0.078 0.000 1.048 493 K CA 1.175 57.449 56.287 -0.022 0.000 0.929 493 K CB 0.141 32.641 32.500 0.000 0.000 0.713 493 K HN -0.006 nan 8.250 nan 0.000 0.439 494 Q N 0.466 120.185 119.800 -0.135 0.000 2.119 494 Q HA -0.087 4.253 4.340 -0.000 0.000 0.201 494 Q C 2.219 178.055 176.000 -0.272 0.000 0.972 494 Q CA 0.941 56.626 55.803 -0.198 0.000 0.847 494 Q CB -0.204 28.393 28.738 -0.234 0.000 0.903 494 Q HN 0.189 nan 8.270 nan 0.000 0.433 495 V N 0.968 120.650 119.914 -0.388 0.000 2.295 495 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 495 V C 2.569 178.577 176.094 -0.143 0.000 1.049 495 V CA 2.012 64.123 62.300 -0.316 0.000 1.024 495 V CB -0.529 31.121 31.823 -0.288 0.000 0.648 495 V HN 0.333 nan 8.190 nan 0.000 0.447 496 R N -0.246 120.195 120.500 -0.097 0.000 2.083 496 R HA -0.163 4.176 4.340 -0.000 0.000 0.237 496 R C 2.205 178.479 176.300 -0.044 0.000 1.137 496 R CA 1.996 58.068 56.100 -0.046 0.000 0.951 496 R CB -0.397 29.888 30.300 -0.025 0.000 0.851 496 R HN 0.392 nan 8.270 nan 0.000 0.434 497 V N 1.311 121.191 119.914 -0.057 0.000 2.407 497 V HA -0.238 3.881 4.120 -0.000 0.000 0.248 497 V C 2.230 178.298 176.094 -0.044 0.000 1.055 497 V CA 1.576 63.851 62.300 -0.042 0.000 1.049 497 V CB -0.448 31.349 31.823 -0.043 0.000 0.662 497 V HN 0.363 nan 8.190 nan 0.000 0.455 498 L N 0.783 121.962 121.223 -0.073 0.000 2.044 498 L HA -0.109 4.231 4.340 -0.000 0.000 0.205 498 L C 2.750 179.597 176.870 -0.038 0.000 1.075 498 L CA 2.736 57.538 54.840 -0.063 0.000 0.747 498 L CB -0.987 41.013 42.059 -0.099 0.000 0.903 498 L HN 0.567 nan 8.230 nan 0.000 0.435 499 T N -4.214 110.318 114.554 -0.037 0.000 2.867 499 T HA -0.149 4.201 4.350 -0.000 0.000 0.268 499 T C 1.666 176.365 174.700 -0.001 0.000 1.057 499 T CA 1.254 63.346 62.100 -0.015 0.000 1.136 499 T CB -0.599 68.264 68.868 -0.009 0.000 0.874 499 T HN 0.315 nan 8.240 nan 0.000 0.466 500 D N 1.857 122.257 120.400 -0.001 0.000 2.144 500 D HA 0.084 4.723 4.640 -0.000 0.000 0.200 500 D C 2.482 178.795 176.300 0.022 0.000 0.978 500 D CA 1.379 55.387 54.000 0.014 0.000 0.833 500 D CB -0.554 40.254 40.800 0.014 0.000 0.961 500 D HN 0.577 nan 8.370 nan 0.000 0.470 501 A N 0.576 123.403 122.820 0.011 0.000 1.930 501 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 501 A C 2.498 180.092 177.584 0.016 0.000 1.175 501 A CA 1.017 53.064 52.037 0.016 0.000 0.627 501 A CB -0.580 18.422 19.000 0.003 0.000 0.815 501 A HN 0.142 nan 8.150 nan 0.000 0.443 502 V N 0.329 120.247 119.914 0.007 0.000 2.453 502 V HA -0.211 3.909 4.120 -0.000 0.000 0.247 502 V C 2.124 178.228 176.094 0.018 0.000 1.048 502 V CA 2.220 64.524 62.300 0.007 0.000 1.049 502 V CB -0.861 30.963 31.823 0.001 0.000 0.672 502 V HN 0.481 nan 8.190 nan 0.000 0.457 503 D N 0.432 120.847 120.400 0.025 0.000 2.116 503 D HA -0.188 4.451 4.640 -0.000 0.000 0.193 503 D C 1.870 178.202 176.300 0.054 0.000 0.998 503 D CA 1.585 55.606 54.000 0.036 0.000 0.836 503 D CB -0.360 40.462 40.800 0.037 0.000 0.951 503 D HN 0.399 nan 8.370 nan 0.000 0.449 504 D N -0.214 120.225 120.400 0.066 0.000 2.158 504 D HA -0.134 4.506 4.640 -0.000 0.000 0.197 504 D C 1.899 178.242 176.300 0.073 0.000 0.995 504 D CA 0.794 54.858 54.000 0.107 0.000 0.846 504 D CB -0.270 40.601 40.800 0.118 0.000 0.941 504 D HN 0.503 nan 8.370 nan 0.000 0.456 505 I N -2.385 118.197 120.570 0.020 0.000 3.956 505 I HA 0.155 4.325 4.170 -0.000 0.000 0.333 505 I C 1.499 177.604 176.117 -0.020 0.000 1.302 505 I CA 0.369 61.649 61.300 -0.033 0.000 1.122 505 I CB 0.089 38.063 38.000 -0.044 0.000 1.013 505 I HN -0.159 nan 8.210 nan 0.000 0.405 506 T N -1.728 112.832 114.554 0.010 0.000 3.034 506 T HA 0.180 4.530 4.350 -0.000 0.000 0.248 506 T C 0.926 175.645 174.700 0.031 0.000 1.040 506 T CA 0.429 62.538 62.100 0.013 0.000 1.107 506 T CB -0.311 68.566 68.868 0.015 0.000 0.932 506 T HN 0.375 nan 8.240 nan 0.000 0.474 507 S N 2.144 117.876 115.700 0.053 0.000 2.498 507 S HA 0.510 4.980 4.470 -0.000 0.000 0.324 507 S C 1.015 175.685 174.600 0.116 0.000 1.071 507 S CA -0.950 57.294 58.200 0.075 0.000 1.113 507 S CB 0.719 63.962 63.200 0.071 0.000 0.976 507 S HN 0.088 nan 8.310 nan 0.000 0.462 508 I N 1.977 122.617 120.570 0.117 0.000 2.194 508 I HA -0.194 3.976 4.170 -0.000 0.000 0.246 508 I C 2.282 178.533 176.117 0.223 0.000 1.093 508 I CA 1.561 62.968 61.300 0.178 0.000 1.355 508 I CB -1.342 36.749 38.000 0.152 0.000 1.046 508 I HN 0.654 nan 8.210 nan 0.000 0.413 509 D N 1.004 121.490 120.400 0.144 0.000 2.123 509 D HA -0.209 4.431 4.640 -0.000 0.000 0.196 509 D C 1.752 178.113 176.300 0.102 0.000 0.992 509 D CA 1.386 55.450 54.000 0.107 0.000 0.833 509 D CB 0.036 40.880 40.800 0.072 0.000 0.954 509 D HN 0.199 nan 8.370 nan 0.000 0.455 510 D N -0.908 119.560 120.400 0.114 0.000 2.104 510 D HA -0.173 4.467 4.640 -0.000 0.000 0.194 510 D C 1.759 178.141 176.300 0.136 0.000 0.994 510 D CA 0.603 54.665 54.000 0.103 0.000 0.830 510 D CB -0.536 40.324 40.800 0.100 0.000 0.959 510 D HN 0.283 nan 8.370 nan 0.000 0.452 511 F N 1.194 121.168 119.950 0.040 0.000 2.126 511 F HA -0.147 4.380 4.527 -0.000 0.000 0.299 511 F C 2.058 177.888 175.800 0.050 0.000 1.096 511 F CA 1.202 59.230 58.000 0.047 0.000 1.255 511 F CB -0.392 38.635 39.000 0.045 0.000 0.997 511 F HN -0.081 nan 8.300 nan 0.000 0.479 512 L N -0.073 121.124 121.223 -0.044 0.000 2.046 512 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 512 L C 2.858 179.642 176.870 -0.145 0.000 1.077 512 L CA 1.172 55.912 54.840 -0.168 0.000 0.747 512 L CB -1.266 40.792 42.059 -0.002 0.000 0.896 512 L HN 0.281 nan 8.230 nan 0.000 0.432 513 A N -0.216 122.569 122.820 -0.059 0.000 1.865 513 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 513 A C 2.318 179.871 177.584 -0.052 0.000 1.191 513 A CA 1.999 54.015 52.037 -0.036 0.000 0.623 513 A CB -0.960 18.038 19.000 -0.005 0.000 0.826 513 A HN 0.192 nan 8.150 nan 0.000 0.444 514 V N 0.283 120.162 119.914 -0.059 0.000 2.392 514 V HA -0.233 3.887 4.120 -0.000 0.000 0.249 514 V C 2.747 178.824 176.094 -0.028 0.000 1.059 514 V CA 2.336 64.615 62.300 -0.036 0.000 1.051 514 V CB -0.754 31.084 31.823 0.024 0.000 0.658 514 V HN 0.592 nan 8.190 nan 0.000 0.455 515 S N -0.526 115.068 115.700 -0.176 0.000 2.402 515 S HA -0.178 4.291 4.470 -0.000 0.000 0.229 515 S C 1.847 176.436 174.600 -0.018 0.000 1.021 515 S CA 1.251 59.359 58.200 -0.152 0.000 0.974 515 S CB -0.227 62.726 63.200 -0.411 0.000 0.800 515 S HN 0.710 nan 8.310 nan 0.000 0.484 516 E N 1.509 121.703 120.200 -0.010 0.000 2.106 516 E HA -0.095 4.255 4.350 -0.000 0.000 0.192 516 E C 1.747 178.437 176.600 0.150 0.000 0.984 516 E CA 0.769 57.259 56.400 0.150 0.000 0.806 516 E CB -0.162 29.620 29.700 0.137 0.000 0.750 516 E HN 0.358 nan 8.360 nan 0.000 0.458 517 N N 0.631 119.335 118.700 0.007 0.000 2.025 517 N HA -0.172 4.568 4.740 -0.000 0.000 0.194 517 N C 1.735 177.164 175.510 -0.136 0.000 1.044 517 N CA 1.206 54.191 53.050 -0.108 0.000 0.851 517 N CB -0.603 37.757 38.487 -0.211 0.000 1.036 517 N HN 0.318 nan 8.380 nan 0.000 0.422 518 H N 0.507 119.561 119.070 -0.026 0.000 2.321 518 H HA 0.015 4.571 4.556 -0.000 0.000 0.300 518 H C 2.356 177.670 175.328 -0.024 0.000 1.087 518 H CA 0.911 56.943 56.048 -0.027 0.000 1.319 518 H CB -0.326 29.419 29.762 -0.028 0.000 1.379 518 H HN 0.199 nan 8.280 nan 0.000 0.501 519 I N 0.274 120.920 120.570 0.126 0.000 2.179 519 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 519 I C 2.590 178.705 176.117 -0.003 0.000 1.088 519 I CA 0.681 62.031 61.300 0.082 0.000 1.357 519 I CB -0.161 37.913 38.000 0.124 0.000 1.051 519 I HN 0.084 nan 8.210 nan 0.000 0.409 520 L N 0.853 122.017 121.223 -0.099 0.000 2.046 520 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 520 L C 2.418 179.161 176.870 -0.213 0.000 1.077 520 L CA 1.891 56.489 54.840 -0.404 0.000 0.747 520 L CB -0.738 40.873 42.059 -0.746 0.000 0.896 520 L HN 0.273 nan 8.230 nan 0.000 0.432 521 E N -0.633 119.492 120.200 -0.124 0.000 2.033 521 E HA -0.284 4.066 4.350 -0.000 0.000 0.199 521 E C 1.717 178.301 176.600 -0.027 0.000 1.011 521 E CA 1.867 58.226 56.400 -0.069 0.000 0.815 521 E CB -0.085 29.592 29.700 -0.039 0.000 0.755 521 E HN 0.555 nan 8.360 nan 0.000 0.451 522 D N -0.069 120.335 120.400 0.006 0.000 2.144 522 D HA -0.126 4.514 4.640 -0.000 0.000 0.199 522 D C 2.068 178.384 176.300 0.026 0.000 0.984 522 D CA 0.698 54.718 54.000 0.033 0.000 0.834 522 D CB -0.222 40.611 40.800 0.055 0.000 0.955 522 D HN 0.098 nan 8.370 nan 0.000 0.465 523 V N 1.248 121.143 119.914 -0.032 0.000 2.343 523 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 523 V C 2.209 178.303 176.094 0.000 0.000 1.051 523 V CA 1.751 64.018 62.300 -0.056 0.000 1.036 523 V CB -0.493 31.241 31.823 -0.148 0.000 0.654 523 V HN 0.162 nan 8.190 nan 0.000 0.451 524 N N 0.208 118.888 118.700 -0.033 0.000 2.142 524 N HA -0.156 4.584 4.740 -0.000 0.000 0.186 524 N C 1.777 177.307 175.510 0.034 0.000 1.023 524 N CA 1.476 54.520 53.050 -0.011 0.000 0.852 524 N CB -0.143 38.314 38.487 -0.049 0.000 0.998 524 N HN 0.432 nan 8.380 nan 0.000 0.424 525 K N -0.590 119.832 120.400 0.036 0.000 2.155 525 K HA -0.043 4.277 4.320 -0.000 0.000 0.203 525 K C 2.192 178.849 176.600 0.094 0.000 1.052 525 K CA 0.778 57.097 56.287 0.052 0.000 0.948 525 K CB -0.325 32.202 32.500 0.045 0.000 0.728 525 K HN 0.270 nan 8.250 nan 0.000 0.448 526 C N 0.636 120.023 119.300 0.146 0.000 2.432 526 C HA -0.080 4.380 4.460 -0.000 0.000 0.277 526 C C 2.504 177.669 174.990 0.292 0.000 1.249 526 C CA 0.580 59.749 59.018 0.252 0.000 1.725 526 C CB -0.562 27.401 27.740 0.372 0.000 2.028 526 C HN 0.227 nan 8.230 nan 0.000 0.477 527 V N 1.449 121.535 119.914 0.287 0.000 2.427 527 V HA -0.166 3.953 4.120 -0.000 0.000 0.248 527 V C 2.377 178.517 176.094 0.077 0.000 1.051 527 V CA 1.698 64.146 62.300 0.247 0.000 1.048 527 V CB -0.623 31.326 31.823 0.208 0.000 0.666 527 V HN 0.472 nan 8.190 nan 0.000 0.456 528 I N 0.894 121.501 120.570 0.061 0.000 2.142 528 I HA -0.213 3.957 4.170 -0.000 0.000 0.240 528 I C 2.761 178.879 176.117 0.001 0.000 1.078 528 I CA 1.990 63.303 61.300 0.021 0.000 1.343 528 I CB -1.773 36.239 38.000 0.020 0.000 1.046 528 I HN 0.304 nan 8.210 nan 0.000 0.405 529 A N 0.621 123.450 122.820 0.016 0.000 1.948 529 A HA -0.234 4.086 4.320 -0.000 0.000 0.220 529 A C 2.365 179.915 177.584 -0.056 0.000 1.177 529 A CA 1.762 53.797 52.037 -0.004 0.000 0.636 529 A CB -0.937 18.079 19.000 0.026 0.000 0.815 529 A HN 0.416 nan 8.150 nan 0.000 0.449 530 L N -0.251 120.904 121.223 -0.114 0.000 2.005 530 L HA -0.204 4.136 4.340 -0.000 0.000 0.207 530 L C 2.535 179.305 176.870 -0.166 0.000 1.072 530 L CA 2.456 57.145 54.840 -0.251 0.000 0.744 530 L CB -0.671 41.046 42.059 -0.569 0.000 0.895 530 L HN 0.511 nan 8.230 nan 0.000 0.433 531 Q N -0.383 119.348 119.800 -0.115 0.000 2.170 531 Q HA -0.180 4.160 4.340 -0.000 0.000 0.203 531 Q C 1.923 177.890 176.000 -0.055 0.000 0.976 531 Q CA 1.652 57.410 55.803 -0.074 0.000 0.858 531 Q CB -0.402 28.311 28.738 -0.042 0.000 0.907 531 Q HN 0.785 nan 8.270 nan 0.000 0.433 532 E N 0.887 121.059 120.200 -0.048 0.000 2.502 532 E HA 0.131 4.481 4.350 -0.000 0.000 0.194 532 E C 1.034 177.610 176.600 -0.040 0.000 1.062 532 E CA 0.814 57.194 56.400 -0.034 0.000 0.867 532 E CB -0.985 28.702 29.700 -0.022 0.000 0.888 532 E HN 0.405 nan 8.360 nan 0.000 0.510 533 K N 0.906 121.271 120.400 -0.058 0.000 3.016 533 K HA -0.192 4.128 4.320 -0.000 0.000 0.262 533 K C 0.258 176.831 176.600 -0.044 0.000 1.043 533 K CA 1.308 57.560 56.287 -0.059 0.000 0.761 533 K CB -2.749 29.724 32.500 -0.046 0.000 1.230 533 K HN 0.644 nan 8.250 nan 0.000 0.485 534 D N -0.049 120.327 120.400 -0.040 0.000 2.411 534 D HA 0.460 5.100 4.640 -0.000 0.000 0.225 534 D C 1.132 177.420 176.300 -0.020 0.000 1.156 534 D CA 0.127 54.113 54.000 -0.023 0.000 0.874 534 D CB 1.270 42.063 40.800 -0.013 0.000 1.034 534 D HN 0.063 nan 8.370 nan 0.000 0.502 535 V N 3.723 123.626 119.914 -0.018 0.000 2.379 535 V HA -0.167 3.953 4.120 -0.000 0.000 0.245 535 V C 1.606 177.700 176.094 0.001 0.000 1.044 535 V CA 1.481 63.774 62.300 -0.012 0.000 1.036 535 V CB -0.244 31.572 31.823 -0.013 0.000 0.664 535 V HN 0.578 nan 8.190 nan 0.000 0.453 536 D N 0.761 121.163 120.400 0.002 0.000 2.123 536 D HA -0.150 4.490 4.640 -0.000 0.000 0.196 536 D C 2.165 178.475 176.300 0.017 0.000 0.992 536 D CA 1.764 55.769 54.000 0.008 0.000 0.833 536 D CB -0.549 40.255 40.800 0.006 0.000 0.954 536 D HN 0.497 nan 8.370 nan 0.000 0.455 537 G N 1.253 110.063 108.800 0.017 0.000 2.402 537 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.216 537 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.216 537 G C 1.648 176.577 174.900 0.049 0.000 1.162 537 G CA 0.063 45.181 45.100 0.029 0.000 0.777 537 G HN 0.137 nan 8.290 nan 0.000 0.539 538 L N 1.195 122.443 121.223 0.043 0.000 1.970 538 L HA -0.097 4.242 4.340 -0.000 0.000 0.212 538 L C 2.520 179.437 176.870 0.079 0.000 1.071 538 L CA 2.045 56.930 54.840 0.074 0.000 0.751 538 L CB -0.993 41.089 42.059 0.038 0.000 0.889 538 L HN 0.260 nan 8.230 nan 0.000 0.432 539 D N -0.341 120.086 120.400 0.045 0.000 2.087 539 D HA -0.226 4.414 4.640 -0.000 0.000 0.192 539 D C 2.044 178.371 176.300 0.046 0.000 0.993 539 D CA 1.731 55.753 54.000 0.037 0.000 0.828 539 D CB -0.077 40.735 40.800 0.020 0.000 0.968 539 D HN 0.477 nan 8.370 nan 0.000 0.448 540 R N 0.534 121.059 120.500 0.043 0.000 2.115 540 R HA -0.032 4.308 4.340 -0.000 0.000 0.230 540 R C 2.184 178.521 176.300 0.062 0.000 1.111 540 R CA 1.415 57.541 56.100 0.044 0.000 0.976 540 R CB -0.813 29.507 30.300 0.033 0.000 0.870 540 R HN -0.047 nan 8.270 nan 0.000 0.445 541 T N 0.410 115.012 114.554 0.079 0.000 2.737 541 T HA 0.017 4.367 4.350 -0.000 0.000 0.265 541 T C 1.911 176.699 174.700 0.147 0.000 1.038 541 T CA 1.414 63.577 62.100 0.106 0.000 1.144 541 T CB -0.246 68.694 68.868 0.119 0.000 0.866 541 T HN 0.492 nan 8.240 nan 0.000 0.434 542 A N 0.391 123.311 122.820 0.165 0.000 2.015 542 A HA 0.203 4.522 4.320 -0.000 0.000 0.219 542 A C 2.468 180.144 177.584 0.153 0.000 1.163 542 A CA 1.769 53.935 52.037 0.215 0.000 0.646 542 A CB -1.080 17.975 19.000 0.092 0.000 0.806 542 A HN 0.560 nan 8.150 nan 0.000 0.448 543 G N -0.527 108.330 108.800 0.093 0.000 2.394 543 G HA2 0.083 4.043 3.960 -0.000 0.000 0.215 543 G HA3 0.083 4.043 3.960 -0.000 0.000 0.215 543 G C 1.716 176.653 174.900 0.063 0.000 1.165 543 G CA 1.127 46.267 45.100 0.066 0.000 0.784 543 G HN 0.713 nan 8.290 nan 0.000 0.535 544 A N 0.668 123.525 122.820 0.061 0.000 1.933 544 A HA 0.058 4.378 4.320 -0.000 0.000 0.218 544 A C 2.376 179.989 177.584 0.049 0.000 1.175 544 A CA 1.200 53.262 52.037 0.042 0.000 0.628 544 A CB -0.334 18.690 19.000 0.039 0.000 0.814 544 A HN 0.371 nan 8.150 nan 0.000 0.444 545 I N -1.115 119.504 120.570 0.082 0.000 2.202 545 I HA -0.237 3.933 4.170 -0.000 0.000 0.242 545 I C 2.823 178.985 176.117 0.074 0.000 1.091 545 I CA 1.177 62.521 61.300 0.073 0.000 1.368 545 I CB -0.273 37.786 38.000 0.099 0.000 1.058 545 I HN 0.260 nan 8.210 nan 0.000 0.410 546 R N 0.492 121.055 120.500 0.106 0.000 2.073 546 R HA -0.124 4.216 4.340 -0.000 0.000 0.234 546 R C 2.349 178.685 176.300 0.060 0.000 1.134 546 R CA 1.625 57.779 56.100 0.091 0.000 0.952 546 R CB -0.837 29.516 30.300 0.090 0.000 0.850 546 R HN 0.462 nan 8.270 nan 0.000 0.433 547 G N 0.743 109.572 108.800 0.049 0.000 2.418 547 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.217 547 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.217 547 G C 1.570 176.491 174.900 0.034 0.000 1.158 547 G CA 0.776 45.896 45.100 0.033 0.000 0.771 547 G HN 0.208 nan 8.290 nan 0.000 0.545 548 R N 0.950 121.465 120.500 0.026 0.000 2.066 548 R HA 0.144 4.484 4.340 -0.000 0.000 0.232 548 R C 2.798 179.120 176.300 0.037 0.000 1.131 548 R CA 1.779 57.890 56.100 0.019 0.000 0.955 548 R CB -0.808 29.490 30.300 -0.002 0.000 0.851 548 R HN 0.230 nan 8.270 nan 0.000 0.432 549 A N 0.332 123.173 122.820 0.034 0.000 1.933 549 A HA -0.074 4.246 4.320 -0.000 0.000 0.218 549 A C 2.373 179.995 177.584 0.063 0.000 1.175 549 A CA 1.809 53.866 52.037 0.035 0.000 0.628 549 A CB -1.078 17.937 19.000 0.025 0.000 0.814 549 A HN 0.507 nan 8.150 nan 0.000 0.444 550 A N -0.271 122.589 122.820 0.067 0.000 1.902 550 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 550 A C 2.245 179.901 177.584 0.120 0.000 1.181 550 A CA 1.614 53.698 52.037 0.079 0.000 0.623 550 A CB -0.463 18.572 19.000 0.058 0.000 0.818 550 A HN 0.550 nan 8.150 nan 0.000 0.443 551 R N -0.864 119.714 120.500 0.130 0.000 2.096 551 R HA -0.061 4.279 4.340 -0.000 0.000 0.235 551 R C 2.031 178.527 176.300 0.327 0.000 1.127 551 R CA 1.325 57.550 56.100 0.208 0.000 0.968 551 R CB -0.463 29.964 30.300 0.211 0.000 0.861 551 R HN 0.394 nan 8.270 nan 0.000 0.440 552 V N 1.232 121.311 119.914 0.274 0.000 2.295 552 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 552 V C 2.212 178.434 176.094 0.213 0.000 1.049 552 V CA 1.720 64.203 62.300 0.304 0.000 1.024 552 V CB -0.316 31.564 31.823 0.094 0.000 0.648 552 V HN 0.272 nan 8.190 nan 0.000 0.447 553 I N -0.371 120.280 120.570 0.136 0.000 2.163 553 I HA -0.334 3.836 4.170 -0.000 0.000 0.243 553 I C 2.507 178.674 176.117 0.083 0.000 1.085 553 I CA 2.287 63.639 61.300 0.086 0.000 1.347 553 I CB -0.515 37.524 38.000 0.065 0.000 1.044 553 I HN 0.467 nan 8.210 nan 0.000 0.408 554 H N 0.552 119.655 119.070 0.055 0.000 2.267 554 H HA -0.161 4.395 4.556 -0.000 0.000 0.297 554 H C 2.166 177.505 175.328 0.019 0.000 1.080 554 H CA 2.399 58.466 56.048 0.032 0.000 1.278 554 H CB -0.271 29.507 29.762 0.027 0.000 1.365 554 H HN 0.035 nan 8.280 nan 0.000 0.489 555 V N 0.025 119.964 119.914 0.041 0.000 2.287 555 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 555 V C 2.642 178.692 176.094 -0.073 0.000 1.053 555 V CA 1.748 64.003 62.300 -0.076 0.000 1.027 555 V CB -0.669 31.061 31.823 -0.156 0.000 0.646 555 V HN 0.388 nan 8.190 nan 0.000 0.447 556 V N -0.413 119.514 119.914 0.021 0.000 2.358 556 V HA -0.249 3.870 4.120 -0.000 0.000 0.246 556 V C 2.543 178.614 176.094 -0.037 0.000 1.047 556 V CA 2.494 64.803 62.300 0.015 0.000 1.035 556 V CB -1.083 30.762 31.823 0.036 0.000 0.658 556 V HN 0.602 nan 8.190 nan 0.000 0.452 557 T N 0.003 114.516 114.554 -0.069 0.000 2.684 557 T HA -0.185 4.164 4.350 -0.000 0.000 0.267 557 T C 2.139 176.780 174.700 -0.099 0.000 1.036 557 T CA 1.992 64.043 62.100 -0.081 0.000 1.148 557 T CB -0.272 68.547 68.868 -0.082 0.000 0.863 557 T HN 0.508 nan 8.240 nan 0.000 0.436 558 S N 0.618 116.206 115.700 -0.186 0.000 2.383 558 S HA -0.008 4.462 4.470 -0.000 0.000 0.227 558 S C 1.120 175.683 174.600 -0.062 0.000 1.026 558 S CA 0.495 58.593 58.200 -0.170 0.000 0.981 558 S CB -0.180 62.836 63.200 -0.307 0.000 0.818 558 S HN 0.549 nan 8.310 nan 0.000 0.472 562 N N 0.271 118.975 118.700 0.007 0.000 2.521 562 N HA 0.004 4.744 4.740 -0.000 0.000 0.188 562 N C -0.241 175.063 175.510 -0.343 0.000 1.146 562 N CA 0.640 53.572 53.050 -0.196 0.000 0.893 562 N CB 0.365 38.651 38.487 -0.336 0.000 0.975 562 N HN 0.350 nan 8.380 nan 0.000 0.451 563 Y N 0.325 120.653 120.300 0.046 0.000 2.562 563 Y HA 0.353 4.903 4.550 -0.000 0.000 0.343 563 Y C 0.403 176.332 175.900 0.049 0.000 1.025 563 Y CA -1.191 56.947 58.100 0.064 0.000 1.082 563 Y CB 1.244 39.790 38.460 0.144 0.000 1.264 563 Y HN -0.226 nan 8.280 nan 0.000 0.478 564 E N 2.426 122.753 120.200 0.211 0.000 2.283 564 E HA 0.336 4.686 4.350 -0.000 0.000 0.278 564 E C -2.489 174.188 176.600 0.129 0.000 1.027 564 E CA -2.020 54.454 56.400 0.123 0.000 0.843 564 E CB 0.668 30.417 29.700 0.082 0.000 1.062 564 E HN 0.295 nan 8.360 nan 0.000 0.401 565 P HA 0.075 nan 4.420 nan 0.000 0.264 565 P C -0.426 176.912 177.300 0.063 0.000 1.179 565 P CA 0.314 63.452 63.100 0.063 0.000 0.763 565 P CB 0.716 32.438 31.700 0.038 0.000 0.806 566 G N -0.307 108.527 108.800 0.056 0.000 2.341 566 G HA2 0.252 4.212 3.960 -0.000 0.000 0.299 566 G HA3 0.252 4.212 3.960 -0.000 0.000 0.299 566 G C 0.595 175.522 174.900 0.045 0.000 1.274 566 G CA -0.243 44.890 45.100 0.055 0.000 0.853 566 G HN 0.392 nan 8.290 nan 0.000 0.493 567 V N -1.695 118.248 119.914 0.049 0.000 2.490 567 V HA -0.085 4.035 4.120 -0.000 0.000 0.250 567 V C 2.054 178.176 176.094 0.047 0.000 1.061 567 V CA 2.611 64.933 62.300 0.036 0.000 1.064 567 V CB -1.146 30.697 31.823 0.034 0.000 0.670 567 V HN 0.815 nan 8.190 nan 0.000 0.461 568 Y N 3.299 123.564 120.300 -0.058 0.000 2.114 568 Y HA -0.203 4.347 4.550 -0.000 0.000 0.284 568 Y C 2.958 178.796 175.900 -0.104 0.000 1.143 568 Y CA 2.901 60.942 58.100 -0.098 0.000 1.135 568 Y CB -0.966 37.405 38.460 -0.148 0.000 0.980 568 Y HN 0.496 nan 8.280 nan 0.000 0.499 569 T N -2.081 112.375 114.554 -0.163 0.000 2.833 569 T HA -0.175 4.175 4.350 -0.000 0.000 0.269 569 T C 1.613 176.194 174.700 -0.197 0.000 1.054 569 T CA 1.678 63.629 62.100 -0.249 0.000 1.135 569 T CB -0.469 68.373 68.868 -0.044 0.000 0.869 569 T HN 0.542 nan 8.240 nan 0.000 0.466 570 E N 1.035 121.165 120.200 -0.116 0.000 2.072 570 E HA -0.056 4.293 4.350 -0.000 0.000 0.190 570 E C 2.312 178.846 176.600 -0.110 0.000 0.982 570 E CA 0.857 57.205 56.400 -0.087 0.000 0.803 570 E CB -0.119 29.554 29.700 -0.045 0.000 0.755 570 E HN 0.539 nan 8.360 nan 0.000 0.453 571 K N 0.866 121.189 120.400 -0.130 0.000 2.057 571 K HA -0.145 4.175 4.320 -0.000 0.000 0.207 571 K C 2.099 178.596 176.600 -0.172 0.000 1.049 571 K CA 1.052 57.264 56.287 -0.125 0.000 0.931 571 K CB 0.063 32.501 32.500 -0.102 0.000 0.714 571 K HN -0.055 nan 8.250 nan 0.000 0.440 572 V N 1.692 121.434 119.914 -0.287 0.000 2.261 572 V HA -0.261 3.858 4.120 -0.000 0.000 0.246 572 V C 2.293 178.284 176.094 -0.172 0.000 1.047 572 V CA 1.685 63.818 62.300 -0.279 0.000 1.015 572 V CB -0.402 31.155 31.823 -0.444 0.000 0.642 572 V HN 0.326 nan 8.190 nan 0.000 0.446 573 L N -0.474 120.656 121.223 -0.156 0.000 2.131 573 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 573 L C 2.728 179.554 176.870 -0.074 0.000 1.092 573 L CA 1.271 56.053 54.840 -0.097 0.000 0.759 573 L CB -0.621 41.390 42.059 -0.079 0.000 0.903 573 L HN 0.344 nan 8.230 nan 0.000 0.435 574 E N 0.364 120.518 120.200 -0.077 0.000 2.047 574 E HA -0.186 4.163 4.350 -0.000 0.000 0.191 574 E C 2.305 178.872 176.600 -0.056 0.000 0.987 574 E CA 1.427 57.792 56.400 -0.057 0.000 0.799 574 E CB -0.080 29.587 29.700 -0.054 0.000 0.752 574 E HN 0.445 nan 8.360 nan 0.000 0.449 575 A N 0.845 123.623 122.820 -0.070 0.000 1.933 575 A HA -0.182 4.137 4.320 -0.000 0.000 0.218 575 A C 2.446 179.996 177.584 -0.056 0.000 1.175 575 A CA 2.608 54.605 52.037 -0.065 0.000 0.628 575 A CB -0.986 17.967 19.000 -0.079 0.000 0.814 575 A HN 0.437 nan 8.150 nan 0.000 0.444 576 T N -1.936 112.584 114.554 -0.057 0.000 2.777 576 T HA -0.116 4.234 4.350 -0.000 0.000 0.266 576 T C 1.853 176.537 174.700 -0.026 0.000 1.040 576 T CA 1.507 63.584 62.100 -0.038 0.000 1.141 576 T CB -0.315 68.533 68.868 -0.034 0.000 0.868 576 T HN 0.492 nan 8.240 nan 0.000 0.444 577 K N 0.698 121.080 120.400 -0.029 0.000 2.057 577 K HA 0.090 4.410 4.320 -0.000 0.000 0.207 577 K C 2.338 178.928 176.600 -0.016 0.000 1.049 577 K CA 1.187 57.463 56.287 -0.019 0.000 0.931 577 K CB -0.515 31.973 32.500 -0.021 0.000 0.714 577 K HN 0.273 nan 8.250 nan 0.000 0.440 578 L N 1.063 122.273 121.223 -0.023 0.000 2.043 578 L HA -0.231 4.109 4.340 -0.000 0.000 0.212 578 L C 2.309 179.168 176.870 -0.017 0.000 1.075 578 L CA 0.959 55.787 54.840 -0.021 0.000 0.752 578 L CB -0.156 41.885 42.059 -0.030 0.000 0.891 578 L HN 0.160 nan 8.230 nan 0.000 0.432 579 L N -1.106 120.105 121.223 -0.021 0.000 2.044 579 L HA -0.141 4.198 4.340 -0.000 0.000 0.205 579 L C 2.715 179.586 176.870 0.002 0.000 1.075 579 L CA 2.085 56.916 54.840 -0.016 0.000 0.747 579 L CB -0.498 41.546 42.059 -0.026 0.000 0.903 579 L HN 0.429 nan 8.230 nan 0.000 0.435 580 S N -1.596 114.106 115.700 0.004 0.000 2.428 580 S HA -0.079 4.391 4.470 -0.000 0.000 0.230 580 S C 1.635 176.244 174.600 0.015 0.000 1.014 580 S CA 1.309 59.519 58.200 0.016 0.000 0.957 580 S CB -0.785 62.426 63.200 0.019 0.000 0.784 580 S HN 0.610 nan 8.310 nan 0.000 0.499 581 N N 0.086 118.790 118.700 0.008 0.000 2.388 581 N HA 0.189 4.929 4.740 -0.000 0.000 0.176 581 N C 1.127 176.642 175.510 0.008 0.000 1.062 581 N CA 1.024 54.078 53.050 0.007 0.000 0.895 581 N CB 0.473 38.961 38.487 0.003 0.000 1.018 581 N HN 0.391 nan 8.380 nan 0.000 0.456 582 T N -0.737 113.822 114.554 0.008 0.000 3.272 582 T HA 0.199 4.549 4.350 -0.000 0.000 0.247 582 T C 0.903 175.614 174.700 0.018 0.000 0.990 582 T CA -0.190 61.916 62.100 0.009 0.000 1.213 582 T CB 0.134 69.004 68.868 0.002 0.000 1.124 582 T HN -0.236 nan 8.240 nan 0.000 0.401 586 R N -0.377 120.151 120.500 0.046 0.000 2.092 586 R HA -0.056 4.284 4.340 -0.000 0.000 0.231 586 R C 1.874 178.197 176.300 0.039 0.000 1.119 586 R CA 1.347 57.468 56.100 0.034 0.000 0.970 586 R CB -0.403 29.921 30.300 0.039 0.000 0.864 586 R HN 0.176 nan 8.270 nan 0.000 0.440 587 F N 1.404 121.310 119.950 -0.074 0.000 2.075 587 F HA -0.148 4.378 4.527 -0.001 0.000 0.297 587 F C 2.073 177.811 175.800 -0.102 0.000 1.113 587 F CA 2.013 59.938 58.000 -0.124 0.000 1.218 587 F CB -0.742 38.184 39.000 -0.123 0.000 0.984 587 F HN -0.075 nan 8.300 nan 0.000 0.472 588 T N 0.741 115.163 114.554 -0.220 0.000 2.720 588 T HA -0.279 4.071 4.350 -0.000 0.000 0.268 588 T C 1.849 176.414 174.700 -0.226 0.000 1.037 588 T CA 1.744 63.684 62.100 -0.267 0.000 1.144 588 T CB -0.584 68.239 68.868 -0.076 0.000 0.864 588 T HN 0.634 nan 8.240 nan 0.000 0.444 589 E N 1.096 121.216 120.200 -0.134 0.000 2.110 589 E HA -0.265 4.085 4.350 -0.000 0.000 0.193 589 E C 2.237 178.778 176.600 -0.098 0.000 0.988 589 E CA 1.299 57.648 56.400 -0.085 0.000 0.804 589 E CB -0.254 29.421 29.700 -0.042 0.000 0.745 589 E HN 0.380 nan 8.360 nan 0.000 0.458 590 Q N 0.824 120.532 119.800 -0.154 0.000 2.170 590 Q HA -0.091 4.249 4.340 -0.000 0.000 0.203 590 Q C 2.044 178.014 176.000 -0.050 0.000 0.976 590 Q CA 1.590 57.331 55.803 -0.104 0.000 0.858 590 Q CB 0.060 28.686 28.738 -0.186 0.000 0.907 590 Q HN 0.270 nan 8.270 nan 0.000 0.433 591 V N 0.470 120.231 119.914 -0.254 0.000 2.256 591 V HA -0.207 3.913 4.120 -0.000 0.000 0.240 591 V C 1.953 178.034 176.094 -0.022 0.000 1.036 591 V CA 2.052 64.296 62.300 -0.094 0.000 1.008 591 V CB -0.624 31.001 31.823 -0.330 0.000 0.648 591 V HN 0.418 nan 8.190 nan 0.000 0.453 592 E N 0.683 120.841 120.200 -0.070 0.000 2.147 592 E HA -0.299 4.051 4.350 -0.000 0.000 0.199 592 E C 2.240 178.831 176.600 -0.015 0.000 1.005 592 E CA 1.505 57.883 56.400 -0.036 0.000 0.810 592 E CB -0.387 29.289 29.700 -0.041 0.000 0.736 592 E HN 0.603 nan 8.360 nan 0.000 0.460 593 A N 1.644 124.459 122.820 -0.008 0.000 1.877 593 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 593 A C 2.458 180.050 177.584 0.014 0.000 1.186 593 A CA 1.808 53.849 52.037 0.008 0.000 0.620 593 A CB -0.708 18.303 19.000 0.019 0.000 0.822 593 A HN 0.306 nan 8.150 nan 0.000 0.443 594 A N -0.596 122.247 122.820 0.037 0.000 1.933 594 A HA 0.001 4.321 4.320 -0.000 0.000 0.218 594 A C 2.197 179.765 177.584 -0.025 0.000 1.175 594 A CA 1.744 53.780 52.037 -0.003 0.000 0.628 594 A CB -0.977 18.004 19.000 -0.033 0.000 0.814 594 A HN 0.428 nan 8.150 nan 0.000 0.444 595 V N 0.117 120.024 119.914 -0.011 0.000 2.392 595 V HA -0.287 3.833 4.120 -0.000 0.000 0.249 595 V C 2.538 178.622 176.094 -0.016 0.000 1.059 595 V CA 2.493 64.784 62.300 -0.016 0.000 1.051 595 V CB -0.766 31.052 31.823 -0.009 0.000 0.658 595 V HN 0.751 nan 8.190 nan 0.000 0.455 596 E N 1.120 121.313 120.200 -0.012 0.000 2.007 596 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 596 E C 2.121 178.713 176.600 -0.014 0.000 0.999 596 E CA 1.822 58.216 56.400 -0.011 0.000 0.811 596 E CB -0.607 29.089 29.700 -0.007 0.000 0.762 596 E HN 0.484 nan 8.360 nan 0.000 0.450 597 A N 0.025 122.835 122.820 -0.016 0.000 2.178 597 A HA -0.049 4.270 4.320 -0.000 0.000 0.218 597 A C 1.995 179.562 177.584 -0.028 0.000 1.157 597 A CA 0.947 52.972 52.037 -0.020 0.000 0.689 597 A CB -0.407 18.581 19.000 -0.021 0.000 0.787 597 A HN 0.367 nan 8.150 nan 0.000 0.465 598 L N -1.173 120.031 121.223 -0.032 0.000 2.616 598 L HA 0.118 4.458 4.340 -0.000 0.000 0.229 598 L C 1.213 178.068 176.870 -0.025 0.000 1.110 598 L CA 0.258 55.077 54.840 -0.035 0.000 0.884 598 L CB 0.354 42.384 42.059 -0.047 0.000 1.115 598 L HN 0.198 nan 8.230 nan 0.000 0.481 599 S N -0.841 114.847 115.700 -0.020 0.000 2.582 599 S HA 0.209 4.679 4.470 -0.000 0.000 0.234 599 S C 0.263 174.855 174.600 -0.013 0.000 0.961 599 S CA -0.074 58.117 58.200 -0.015 0.000 0.953 599 S CB 0.326 63.519 63.200 -0.012 0.000 0.800 599 S HN 0.111 nan 8.310 nan 0.000 0.471 600 S N 2.042 117.734 115.700 -0.014 0.000 2.614 600 S HA 0.172 4.642 4.470 -0.000 0.000 0.288 600 S C 0.517 175.110 174.600 -0.012 0.000 1.137 600 S CA -0.955 57.238 58.200 -0.011 0.000 0.992 600 S CB 1.469 64.663 63.200 -0.010 0.000 1.026 600 S HN 0.441 nan 8.310 nan 0.000 0.486 601 D N 3.857 124.250 120.400 -0.010 0.000 2.133 601 D HA -0.178 4.462 4.640 -0.000 0.000 0.192 601 D C -0.758 175.536 176.300 -0.010 0.000 1.001 601 D CA 1.485 55.478 54.000 -0.010 0.000 0.844 601 D CB -1.793 39.002 40.800 -0.008 0.000 0.944 601 D HN 0.437 nan 8.370 nan 0.000 0.447 602 P HA 0.011 nan 4.420 nan 0.000 0.225 602 P C 0.203 177.497 177.300 -0.011 0.000 1.148 602 P CA 1.355 64.450 63.100 -0.009 0.000 0.779 602 P CB -0.153 31.542 31.700 -0.007 0.000 0.780 603 A N -0.223 122.590 122.820 -0.013 0.000 1.815 603 A HA -0.183 4.137 4.320 -0.000 0.000 0.239 603 A C -0.039 177.537 177.584 -0.014 0.000 1.327 603 A CA 0.227 52.255 52.037 -0.016 0.000 0.710 603 A CB -2.237 16.752 19.000 -0.019 0.000 1.192 603 A HN 0.333 nan 8.150 nan 0.000 0.255 604 Q N 1.691 121.483 119.800 -0.013 0.000 2.474 604 Q HA 0.460 4.800 4.340 -0.000 0.000 0.256 604 Q C -1.155 174.838 176.000 -0.011 0.000 1.048 604 Q CA -0.222 55.575 55.803 -0.010 0.000 0.922 604 Q CB -0.317 28.417 28.738 -0.007 0.000 1.288 604 Q HN 0.695 nan 8.270 nan 0.000 0.484 608 E N 2.198 122.429 120.200 0.051 0.000 2.070 608 E HA -0.270 4.080 4.350 -0.000 0.000 0.197 608 E C 1.401 178.092 176.600 0.152 0.000 1.004 608 E CA 1.556 57.996 56.400 0.066 0.000 0.805 608 E CB 0.154 29.860 29.700 0.008 0.000 0.744 608 E HN 0.398 nan 8.360 nan 0.000 0.451 609 N N 0.570 119.331 118.700 0.103 0.000 2.205 609 N HA -0.229 4.511 4.740 -0.000 0.000 0.186 609 N C 1.712 177.291 175.510 0.114 0.000 1.015 609 N CA 1.685 54.793 53.050 0.097 0.000 0.862 609 N CB -0.051 38.472 38.487 0.061 0.000 0.986 609 N HN 0.312 nan 8.380 nan 0.000 0.429 610 E N -1.430 118.846 120.200 0.127 0.000 2.112 610 E HA -0.140 4.210 4.350 -0.000 0.000 0.190 610 E C 1.598 178.290 176.600 0.154 0.000 0.979 610 E CA 0.387 56.855 56.400 0.114 0.000 0.814 610 E CB -0.255 29.502 29.700 0.095 0.000 0.762 610 E HN 0.439 nan 8.360 nan 0.000 0.460 611 F N 1.390 121.379 119.950 0.064 0.000 2.102 611 F HA -0.144 4.383 4.527 -0.000 0.000 0.298 611 F C 1.887 177.770 175.800 0.137 0.000 1.105 611 F CA 1.554 59.613 58.000 0.099 0.000 1.239 611 F CB -0.054 38.986 39.000 0.068 0.000 0.991 611 F HN 0.008 nan 8.300 nan 0.000 0.474 612 I N -0.070 120.703 120.570 0.338 0.000 2.252 612 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 612 I C 1.976 178.140 176.117 0.079 0.000 1.102 612 I CA 1.326 62.752 61.300 0.211 0.000 1.385 612 I CB -0.638 37.471 38.000 0.182 0.000 1.064 612 I HN 0.060 nan 8.210 nan 0.000 0.414 613 D N 1.293 121.737 120.400 0.073 0.000 2.123 613 D HA -0.180 4.460 4.640 -0.000 0.000 0.196 613 D C 2.225 178.531 176.300 0.010 0.000 0.992 613 D CA 1.701 55.724 54.000 0.037 0.000 0.833 613 D CB -0.159 40.666 40.800 0.042 0.000 0.954 613 D HN 0.353 nan 8.370 nan 0.000 0.455 614 A N 0.577 123.405 122.820 0.013 0.000 1.968 614 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 614 A C 2.308 179.840 177.584 -0.088 0.000 1.169 614 A CA 2.008 54.052 52.037 0.012 0.000 0.638 614 A CB -0.487 18.556 19.000 0.072 0.000 0.812 614 A HN 0.321 nan 8.150 nan 0.000 0.446 615 S N -0.052 115.544 115.700 -0.173 0.000 2.387 615 S HA -0.124 4.346 4.470 -0.000 0.000 0.226 615 S C 1.950 176.355 174.600 -0.326 0.000 1.026 615 S CA 0.996 58.872 58.200 -0.539 0.000 0.972 615 S CB -0.435 62.570 63.200 -0.325 0.000 0.814 615 S HN 0.600 nan 8.310 nan 0.000 0.477 616 R N 0.682 121.104 120.500 -0.130 0.000 2.148 616 R HA 0.226 4.565 4.340 -0.000 0.000 0.227 616 R C 2.150 178.445 176.300 -0.009 0.000 1.103 616 R CA 0.998 57.078 56.100 -0.033 0.000 0.983 616 R CB -0.516 29.785 30.300 0.002 0.000 0.874 616 R HN 0.419 nan 8.270 nan 0.000 0.451 617 L N 0.049 121.239 121.223 -0.055 0.000 2.217 617 L HA -0.109 4.231 4.340 -0.000 0.000 0.211 617 L C 2.216 179.038 176.870 -0.081 0.000 1.107 617 L CA 0.604 55.415 54.840 -0.049 0.000 0.783 617 L CB -0.212 41.826 42.059 -0.036 0.000 0.919 617 L HN 0.009 nan 8.230 nan 0.000 0.442 618 V N -0.660 119.165 119.914 -0.149 0.000 2.295 618 V HA -0.352 3.767 4.120 -0.000 0.000 0.246 618 V C 2.244 178.276 176.094 -0.104 0.000 1.049 618 V CA 2.037 64.233 62.300 -0.173 0.000 1.024 618 V CB -0.661 30.935 31.823 -0.378 0.000 0.648 618 V HN 0.420 nan 8.190 nan 0.000 0.447 619 Y N 1.521 121.709 120.300 -0.187 0.000 2.128 619 Y HA -0.262 4.288 4.550 -0.000 0.000 0.284 619 Y C 2.335 178.178 175.900 -0.094 0.000 1.154 619 Y CA 2.057 60.078 58.100 -0.132 0.000 1.149 619 Y CB -0.484 37.902 38.460 -0.122 0.000 0.976 619 Y HN 0.332 nan 8.280 nan 0.000 0.505 620 D N -0.440 119.832 120.400 -0.214 0.000 2.178 620 D HA -0.111 4.528 4.640 -0.000 0.000 0.202 620 D C 2.364 178.536 176.300 -0.214 0.000 0.974 620 D CA 1.343 55.194 54.000 -0.248 0.000 0.841 620 D CB -0.791 39.951 40.800 -0.096 0.000 0.953 620 D HN 0.545 nan 8.370 nan 0.000 0.478 621 G N 1.104 109.809 108.800 -0.158 0.000 2.418 621 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.217 621 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.217 621 G C 1.617 176.430 174.900 -0.146 0.000 1.158 621 G CA 0.187 45.214 45.100 -0.121 0.000 0.771 621 G HN 0.188 nan 8.290 nan 0.000 0.545 622 I N 0.680 121.135 120.570 -0.192 0.000 2.226 622 I HA -0.084 4.086 4.170 -0.000 0.000 0.245 622 I C 2.845 178.823 176.117 -0.231 0.000 1.100 622 I CA 1.056 62.242 61.300 -0.190 0.000 1.374 622 I CB -0.840 37.043 38.000 -0.196 0.000 1.057 622 I HN 0.187 nan 8.210 nan 0.000 0.413 623 R N 0.569 120.852 120.500 -0.361 0.000 2.096 623 R HA -0.164 4.176 4.340 -0.000 0.000 0.235 623 R C 1.835 178.026 176.300 -0.182 0.000 1.127 623 R CA 1.376 57.288 56.100 -0.314 0.000 0.968 623 R CB -0.184 29.863 30.300 -0.423 0.000 0.861 623 R HN 0.376 nan 8.270 nan 0.000 0.440 624 D N 0.527 120.831 120.400 -0.160 0.000 2.178 624 D HA -0.107 4.533 4.640 -0.000 0.000 0.202 624 D C 1.853 178.098 176.300 -0.092 0.000 0.974 624 D CA 0.980 54.916 54.000 -0.107 0.000 0.841 624 D CB -0.059 40.685 40.800 -0.093 0.000 0.953 624 D HN 0.228 nan 8.370 nan 0.000 0.478 625 I N 0.604 121.116 120.570 -0.096 0.000 2.179 625 I HA -0.239 3.931 4.170 -0.000 0.000 0.242 625 I C 2.642 178.721 176.117 -0.063 0.000 1.088 625 I CA 0.879 62.133 61.300 -0.077 0.000 1.357 625 I CB -0.151 37.812 38.000 -0.062 0.000 1.051 625 I HN -0.083 nan 8.210 nan 0.000 0.409 626 R N 1.480 121.942 120.500 -0.064 0.000 2.091 626 R HA -0.209 4.131 4.340 -0.000 0.000 0.238 626 R C 2.264 178.550 176.300 -0.025 0.000 1.136 626 R CA 1.637 57.716 56.100 -0.036 0.000 0.959 626 R CB -0.055 30.215 30.300 -0.051 0.000 0.856 626 R HN 0.269 nan 8.270 nan 0.000 0.437 627 K N -0.026 120.348 120.400 -0.044 0.000 2.032 627 K HA -0.144 4.176 4.320 -0.000 0.000 0.209 627 K C 2.153 178.745 176.600 -0.014 0.000 1.048 627 K CA 1.681 57.951 56.287 -0.029 0.000 0.927 627 K CB -0.246 32.228 32.500 -0.043 0.000 0.712 627 K HN 0.245 nan 8.250 nan 0.000 0.441 628 A N 1.025 123.821 122.820 -0.040 0.000 1.883 628 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 628 A C 2.381 179.946 177.584 -0.031 0.000 1.186 628 A CA 1.618 53.620 52.037 -0.058 0.000 0.624 628 A CB -0.785 18.142 19.000 -0.121 0.000 0.822 628 A HN 0.095 nan 8.150 nan 0.000 0.444 629 V N -0.109 119.787 119.914 -0.030 0.000 2.568 629 V HA -0.137 3.983 4.120 -0.000 0.000 0.253 629 V C 1.479 177.698 176.094 0.208 0.000 1.072 629 V CA 1.136 63.474 62.300 0.063 0.000 1.084 629 V CB -0.893 30.959 31.823 0.048 0.000 0.676 629 V HN 0.418 nan 8.190 nan 0.000 0.469 632 I N 0.000 120.585 120.570 0.025 0.000 2.984 632 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 632 I CA 0.000 61.303 61.300 0.006 0.000 1.566 632 I CB 0.000 37.999 38.000 -0.001 0.000 1.214 632 I HN 0.000 nan 8.210 nan 0.000 0.494