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 3ha0_1_C DATA FIRST_RESID 336 DATA SEQUENCE VSAYLSRPSP FDLFIRKSPT ITcLVVDLAP SKGTVQLTWS RASGKPVQHS DATA SEQUENCE TRKEEKQRNG TLTVTSTLPV GTRDWIEGET YQcRVTHPHL PRALMRSTTK DATA SEQUENCE TSGPRAAPEV YAFATPEWPG SRDKRTLAcL IQNFMPEDIS VQWLHNEVQL DATA SEQUENCE PDARHSTTQP RKTKGSGFFV FSRLEVTRAE WEQKDEFIcR AVHEAASPSQ DATA SEQUENCE TVQRAVSVN 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 336 V HA 0.000 nan 4.120 nan 0.000 0.244 336 V C 0.000 176.024 176.094 -0.116 0.000 1.182 336 V CA 0.000 62.248 62.300 -0.086 0.000 1.235 336 V CB 0.000 31.712 31.823 -0.185 0.000 1.184 337 S N 1.831 117.448 115.700 -0.138 0.000 2.552 337 S HA 0.987 5.459 4.470 0.003 0.000 0.272 337 S C -0.878 173.471 174.600 -0.419 0.000 1.150 337 S CA -0.210 57.825 58.200 -0.275 0.000 0.849 337 S CB 2.179 65.216 63.200 -0.272 0.000 1.113 337 S HN 2.233 nan 8.310 nan 0.000 0.458 338 A N 1.104 123.568 122.820 -0.593 0.000 2.414 338 A HA 0.895 5.217 4.320 0.003 0.000 0.306 338 A C -1.729 175.461 177.584 -0.657 0.000 1.054 338 A CA -0.785 50.953 52.037 -0.499 0.000 0.724 338 A CB 0.928 19.794 19.000 -0.223 0.000 1.267 338 A HN 0.850 nan 8.150 nan 0.000 0.418 339 Y N 0.015 120.320 120.300 0.010 0.000 2.634 339 Y HA 0.757 5.309 4.550 0.003 0.000 0.340 339 Y C -0.634 175.286 175.900 0.034 0.000 1.058 339 Y CA -1.144 56.970 58.100 0.023 0.000 1.081 339 Y CB 2.228 40.705 38.460 0.028 0.000 1.295 339 Y HN 0.547 nan 8.280 nan 0.000 0.487 340 L N 2.233 123.597 121.223 0.235 0.000 2.573 340 L HA 0.468 4.809 4.340 0.003 0.000 0.260 340 L C -0.485 176.494 176.870 0.181 0.000 0.997 340 L CA -0.583 54.373 54.840 0.193 0.000 0.890 340 L CB 0.888 43.054 42.059 0.178 0.000 1.179 340 L HN 0.684 nan 8.230 nan 0.000 0.439 341 S N 3.770 119.555 115.700 0.141 0.000 2.624 341 S HA 0.690 5.162 4.470 0.003 0.000 0.263 341 S C 0.395 175.026 174.600 0.053 0.000 1.287 341 S CA -0.642 57.608 58.200 0.082 0.000 0.990 341 S CB 1.185 64.405 63.200 0.034 0.000 0.950 341 S HN 0.665 nan 8.310 nan 0.000 0.561 342 R N 0.433 120.946 120.500 0.021 0.000 2.553 342 R HA 0.510 4.852 4.340 0.003 0.000 0.263 342 R C -2.560 173.577 176.300 -0.272 0.000 1.066 342 R CA -2.076 53.977 56.100 -0.080 0.000 1.135 342 R CB 0.028 30.403 30.300 0.124 0.000 1.148 342 R HN 0.465 nan 8.270 nan 0.000 0.558 343 P HA 0.022 nan 4.420 nan 0.000 0.275 343 P C -0.744 176.378 177.300 -0.298 0.000 1.228 343 P CA -0.354 62.438 63.100 -0.512 0.000 0.786 343 P CB 0.897 32.097 31.700 -0.834 0.000 0.927 344 S N 2.738 118.324 115.700 -0.190 0.000 2.564 344 S HA 0.207 4.679 4.470 0.003 0.000 0.278 344 S C -1.550 173.005 174.600 -0.076 0.000 1.333 344 S CA -0.829 57.327 58.200 -0.074 0.000 1.048 344 S CB 0.161 63.367 63.200 0.011 0.000 0.900 344 S HN 0.307 nan 8.310 nan 0.000 0.505 345 P HA -0.124 nan 4.420 nan 0.000 0.218 345 P C 1.244 178.658 177.300 0.189 0.000 1.148 345 P CA 0.843 64.025 63.100 0.136 0.000 0.822 345 P CB -0.118 31.737 31.700 0.257 0.000 0.784 346 F N 2.061 122.024 119.950 0.022 0.000 2.095 346 F HA -0.178 4.351 4.527 0.003 0.000 0.298 346 F C 1.589 177.369 175.800 -0.033 0.000 1.104 346 F CA 1.783 59.792 58.000 0.015 0.000 1.232 346 F CB -0.901 38.098 39.000 -0.002 0.000 0.987 346 F HN -0.191 nan 8.300 nan 0.000 0.475 347 D N 0.163 120.450 120.400 -0.189 0.000 2.144 347 D HA -0.140 4.502 4.640 0.003 0.000 0.200 347 D C 2.219 178.302 176.300 -0.361 0.000 0.978 347 D CA 1.187 54.984 54.000 -0.338 0.000 0.833 347 D CB -0.526 40.144 40.800 -0.217 0.000 0.961 347 D HN 0.332 nan 8.370 nan 0.000 0.470 348 L N -0.854 120.136 121.223 -0.387 0.000 2.072 348 L HA -0.001 4.341 4.340 0.003 0.000 0.205 348 L C 1.696 178.226 176.870 -0.567 0.000 1.079 348 L CA 1.600 56.096 54.840 -0.573 0.000 0.752 348 L CB -0.357 41.189 42.059 -0.856 0.000 0.906 348 L HN -0.055 nan 8.230 nan 0.000 0.436 349 F N -2.035 117.838 119.950 -0.129 0.000 2.500 349 F HA 0.107 4.636 4.527 0.003 0.000 0.285 349 F C 2.076 177.802 175.800 -0.124 0.000 1.088 349 F CA -0.005 57.940 58.000 -0.092 0.000 1.432 349 F CB -0.020 38.951 39.000 -0.048 0.000 1.131 349 F HN -0.118 nan 8.300 nan 0.000 0.582 350 I N 0.225 120.777 120.570 -0.030 0.000 2.429 350 I HA -0.026 4.146 4.170 0.003 0.000 0.247 350 I C 2.002 177.952 176.117 -0.278 0.000 1.099 350 I CA 1.248 62.464 61.300 -0.140 0.000 1.422 350 I CB -0.985 36.916 38.000 -0.164 0.000 1.112 350 I HN 0.085 nan 8.210 nan 0.000 0.430 351 R N 0.994 121.205 120.500 -0.482 0.000 2.276 351 R HA 0.056 4.398 4.340 0.003 0.000 0.196 351 R C 0.165 176.321 176.300 -0.240 0.000 0.961 351 R CA -0.042 55.827 56.100 -0.385 0.000 1.024 351 R CB 0.094 30.097 30.300 -0.496 0.000 0.940 351 R HN 0.225 nan 8.270 nan 0.000 0.480 352 K N 1.180 121.446 120.400 -0.223 0.000 3.156 352 K HA -0.144 4.177 4.320 0.003 0.000 0.266 352 K C -0.848 175.649 176.600 -0.173 0.000 0.966 352 K CA 0.989 57.174 56.287 -0.170 0.000 0.719 352 K CB -1.534 30.903 32.500 -0.104 0.000 1.333 352 K HN 0.349 nan 8.250 nan 0.000 0.468 353 S N -1.244 114.326 115.700 -0.217 0.000 2.564 353 S HA 0.262 4.733 4.470 0.003 0.000 0.141 353 S C -2.447 172.005 174.600 -0.246 0.000 1.474 353 S CA -1.227 56.853 58.200 -0.200 0.000 1.236 353 S CB 1.381 64.485 63.200 -0.160 0.000 1.481 353 S HN -0.011 nan 8.310 nan 0.000 0.397 354 P HA 0.397 nan 4.420 nan 0.000 0.280 354 P C -0.077 176.991 177.300 -0.386 0.000 1.244 354 P CA 0.207 63.081 63.100 -0.377 0.000 0.784 354 P CB 1.302 32.716 31.700 -0.477 0.000 0.913 355 T N 0.028 114.355 114.554 -0.379 0.000 2.916 355 T HA 0.790 5.142 4.350 0.003 0.000 0.292 355 T C -0.195 174.262 174.700 -0.405 0.000 1.064 355 T CA -0.823 61.049 62.100 -0.381 0.000 1.011 355 T CB 1.054 69.761 68.868 -0.268 0.000 1.152 355 T HN 0.293 nan 8.240 nan 0.000 0.510 356 I N -1.037 119.295 120.570 -0.397 0.000 2.533 356 I HA 0.646 4.818 4.170 0.003 0.000 0.290 356 I C -0.472 175.605 176.117 -0.067 0.000 1.056 356 I CA -0.901 60.242 61.300 -0.261 0.000 1.057 356 I CB 2.215 40.047 38.000 -0.281 0.000 1.240 356 I HN 0.614 nan 8.210 nan 0.000 0.423 357 T N 3.956 118.542 114.554 0.054 0.000 2.794 357 T HA 0.295 4.647 4.350 0.003 0.000 0.280 357 T C -0.664 174.183 174.700 0.244 0.000 0.987 357 T CA -0.367 61.830 62.100 0.162 0.000 0.993 357 T CB 1.198 70.116 68.868 0.083 0.000 0.939 357 T HN 0.797 nan 8.240 nan 0.000 0.449 358 c N 5.966 124.751 118.600 0.308 0.000 2.200 358 c HA 0.598 5.169 4.570 0.003 0.000 0.328 358 c C 0.116 174.267 174.090 0.101 0.000 1.148 358 c CA -0.867 55.549 56.329 0.144 0.000 1.624 358 c CB -2.054 40.389 42.510 -0.111 0.000 2.167 358 c HN 0.783 nan 8.230 nan 0.000 0.484 359 L N 7.246 128.550 121.223 0.136 0.000 2.350 359 L HA 0.733 5.075 4.340 0.003 0.000 0.275 359 L C -0.480 176.456 176.870 0.109 0.000 1.099 359 L CA 0.453 55.383 54.840 0.151 0.000 0.808 359 L CB 1.459 43.658 42.059 0.233 0.000 1.149 359 L HN 0.471 nan 8.230 nan 0.000 0.442 360 V N 5.365 125.327 119.914 0.079 0.000 2.668 360 V HA 0.479 4.601 4.120 0.003 0.000 0.304 360 V C -0.878 175.254 176.094 0.063 0.000 1.071 360 V CA -0.694 61.625 62.300 0.031 0.000 0.894 360 V CB 2.051 33.882 31.823 0.013 0.000 1.008 360 V HN 0.501 nan 8.190 nan 0.000 0.425 361 V N 3.147 123.095 119.914 0.056 0.000 2.407 361 V HA 0.505 4.627 4.120 0.003 0.000 0.291 361 V C -0.814 175.318 176.094 0.063 0.000 1.018 361 V CA -0.439 61.907 62.300 0.077 0.000 0.842 361 V CB 1.847 33.741 31.823 0.120 0.000 0.996 361 V HN 0.930 nan 8.190 nan 0.000 0.426 362 D N 3.557 124.005 120.400 0.081 0.000 2.381 362 D HA 0.350 4.991 4.640 0.003 0.000 0.235 362 D C 0.265 176.606 176.300 0.068 0.000 1.068 362 D CA -0.462 53.599 54.000 0.101 0.000 0.832 362 D CB 2.030 42.936 40.800 0.177 0.000 1.101 362 D HN 0.338 nan 8.370 nan 0.000 0.515 363 L N 3.182 124.433 121.223 0.047 0.000 2.554 363 L HA 0.411 4.753 4.340 0.003 0.000 0.226 363 L C 0.324 177.211 176.870 0.029 0.000 1.137 363 L CA 0.471 55.331 54.840 0.033 0.000 0.863 363 L CB 0.050 42.122 42.059 0.022 0.000 0.985 363 L HN 0.540 nan 8.230 nan 0.000 0.451 364 A N 0.080 122.924 122.820 0.040 0.000 2.815 364 A HA 0.637 4.958 4.320 0.003 0.000 0.318 364 A C -2.622 174.988 177.584 0.044 0.000 1.186 364 A CA -1.030 51.025 52.037 0.030 0.000 0.754 364 A CB -0.083 18.926 19.000 0.015 0.000 1.151 364 A HN -0.023 nan 8.150 nan 0.000 0.452 365 P HA 0.367 nan 4.420 nan 0.000 0.271 365 P C -0.075 177.237 177.300 0.020 0.000 1.226 365 P CA 0.503 63.625 63.100 0.036 0.000 0.765 365 P CB 1.290 33.006 31.700 0.026 0.000 0.835 366 S N 1.734 117.455 115.700 0.034 0.000 2.715 366 S HA 0.407 4.878 4.470 0.003 0.000 0.307 366 S C -0.311 174.327 174.600 0.065 0.000 1.119 366 S CA -1.012 57.196 58.200 0.013 0.000 0.937 366 S CB 1.172 64.324 63.200 -0.080 0.000 1.150 366 S HN 0.319 nan 8.310 nan 0.000 0.521 367 K N 0.963 121.410 120.400 0.077 0.000 2.336 367 K HA 0.450 4.772 4.320 0.003 0.000 0.290 367 K C 0.195 176.874 176.600 0.130 0.000 1.067 367 K CA 0.165 56.502 56.287 0.084 0.000 0.962 367 K CB -0.683 31.855 32.500 0.064 0.000 1.008 367 K HN 0.786 nan 8.250 nan 0.000 0.467 368 G N 0.949 109.781 108.800 0.054 0.000 2.335 368 G HA2 0.213 4.175 3.960 0.003 0.000 0.291 368 G HA3 0.213 4.175 3.960 0.003 0.000 0.291 368 G C -1.417 173.457 174.900 -0.043 0.000 1.261 368 G CA -0.485 44.610 45.100 -0.009 0.000 0.871 368 G HN 0.359 nan 8.290 nan 0.000 0.491 369 T N -0.656 113.845 114.554 -0.088 0.000 3.293 369 T HA 0.465 4.817 4.350 0.003 0.000 0.320 369 T C -1.026 173.600 174.700 -0.124 0.000 0.995 369 T CA -0.269 61.781 62.100 -0.084 0.000 1.041 369 T CB 1.076 69.912 68.868 -0.055 0.000 1.058 369 T HN 1.021 nan 8.240 nan 0.000 0.453 370 V N 6.256 126.086 119.914 -0.140 0.000 2.387 370 V HA 0.325 4.447 4.120 0.003 0.000 0.260 370 V C 0.799 176.835 176.094 -0.096 0.000 1.054 370 V CA -0.368 61.834 62.300 -0.164 0.000 0.967 370 V CB 0.661 32.375 31.823 -0.182 0.000 1.036 370 V HN 0.881 nan 8.190 nan 0.000 0.481 371 Q N 4.793 124.540 119.800 -0.088 0.000 2.293 371 Q HA 0.556 4.897 4.340 0.003 0.000 0.251 371 Q C -1.209 174.741 176.000 -0.083 0.000 0.930 371 Q CA -0.435 55.328 55.803 -0.066 0.000 0.893 371 Q CB 1.047 29.751 28.738 -0.056 0.000 1.215 371 Q HN 0.699 nan 8.270 nan 0.000 0.425 372 L N 3.401 124.570 121.223 -0.089 0.000 2.376 372 L HA 0.479 4.820 4.340 0.003 0.000 0.275 372 L C -0.725 176.028 176.870 -0.196 0.000 0.987 372 L CA -0.693 54.044 54.840 -0.171 0.000 0.828 372 L CB 2.074 44.021 42.059 -0.185 0.000 1.249 372 L HN 0.654 nan 8.230 nan 0.000 0.409 373 T N 0.268 114.676 114.554 -0.242 0.000 2.888 373 T HA 0.515 4.867 4.350 0.003 0.000 0.284 373 T C -0.857 173.676 174.700 -0.278 0.000 1.017 373 T CA -0.414 61.593 62.100 -0.155 0.000 1.022 373 T CB 1.477 70.312 68.868 -0.054 0.000 1.013 373 T HN 0.302 nan 8.240 nan 0.000 0.465 374 W N 1.454 122.778 121.300 0.039 0.000 2.578 374 W HA 0.637 5.298 4.660 0.002 0.000 0.353 374 W C 0.247 176.802 176.519 0.060 0.000 1.088 374 W CA -0.342 57.038 57.345 0.059 0.000 1.235 374 W CB 1.433 30.931 29.460 0.065 0.000 1.362 374 W HN 0.793 nan 8.180 nan 0.000 0.592 375 S N 0.451 116.378 115.700 0.378 0.000 2.586 375 S HA 0.571 5.043 4.470 0.003 0.000 0.277 375 S C -1.181 173.536 174.600 0.195 0.000 1.131 375 S CA -1.377 56.953 58.200 0.217 0.000 0.848 375 S CB 1.485 64.757 63.200 0.119 0.000 1.091 375 S HN 0.529 nan 8.310 nan 0.000 0.453 376 R N 0.229 120.776 120.500 0.078 0.000 2.596 376 R HA 0.734 5.076 4.340 0.003 0.000 0.267 376 R C 1.393 177.664 176.300 -0.049 0.000 1.026 376 R CA -0.246 55.819 56.100 -0.058 0.000 1.087 376 R CB 1.043 31.251 30.300 -0.152 0.000 1.132 376 R HN 0.853 nan 8.270 nan 0.000 0.531 377 A N 0.715 123.475 122.820 -0.099 0.000 1.930 377 A HA -0.143 4.178 4.320 0.003 0.000 0.215 377 A C 2.071 179.616 177.584 -0.064 0.000 1.176 377 A CA 1.683 53.681 52.037 -0.064 0.000 0.632 377 A CB -0.489 18.467 19.000 -0.074 0.000 0.819 377 A HN 0.800 nan 8.150 nan 0.000 0.445 378 S N -1.645 114.000 115.700 -0.093 0.000 2.368 378 S HA 0.280 4.751 4.470 0.003 0.000 0.224 378 S C 1.590 176.162 174.600 -0.046 0.000 1.029 378 S CA 1.565 59.722 58.200 -0.071 0.000 0.988 378 S CB -0.475 62.674 63.200 -0.086 0.000 0.838 378 S HN 1.887 nan 8.310 nan 0.000 0.462 379 G N 0.669 109.443 108.800 -0.044 0.000 2.175 379 G HA2 -0.152 3.809 3.960 0.003 0.000 0.182 379 G HA3 -0.152 3.809 3.960 0.003 0.000 0.182 379 G C -0.086 174.808 174.900 -0.010 0.000 1.003 379 G CA -0.168 44.921 45.100 -0.018 0.000 0.666 379 G HN 0.578 nan 8.290 nan 0.000 0.506 380 K N 0.801 121.187 120.400 -0.024 0.000 2.180 380 K HA 0.445 4.766 4.320 0.003 0.000 0.251 380 K C -2.325 174.282 176.600 0.012 0.000 1.014 380 K CA -1.512 54.769 56.287 -0.010 0.000 0.913 380 K CB 0.413 32.901 32.500 -0.021 0.000 1.008 380 K HN 0.006 nan 8.250 nan 0.000 0.490 381 P HA -0.053 nan 4.420 nan 0.000 0.265 381 P C -0.727 176.602 177.300 0.049 0.000 1.193 381 P CA -0.285 62.836 63.100 0.036 0.000 0.765 381 P CB 0.440 32.157 31.700 0.029 0.000 0.823 382 V N 1.066 121.020 119.914 0.067 0.000 2.644 382 V HA 0.390 4.512 4.120 0.003 0.000 0.295 382 V C 0.238 176.330 176.094 -0.003 0.000 1.053 382 V CA -0.777 61.560 62.300 0.062 0.000 0.987 382 V CB 0.989 32.889 31.823 0.129 0.000 1.006 382 V HN 0.464 nan 8.190 nan 0.000 0.472 383 Q N 1.904 121.642 119.800 -0.103 0.000 2.318 383 Q HA 0.259 4.601 4.340 0.003 0.000 0.222 383 Q C 0.183 176.055 176.000 -0.213 0.000 1.003 383 Q CA -0.689 54.994 55.803 -0.201 0.000 0.936 383 Q CB 0.571 29.091 28.738 -0.363 0.000 1.204 383 Q HN 1.023 nan 8.270 nan 0.000 0.524 384 H N 0.207 119.252 119.070 -0.042 0.000 3.107 384 H HA 0.108 4.666 4.556 0.003 0.000 0.301 384 H C -0.559 174.737 175.328 -0.054 0.000 0.981 384 H CA 0.103 56.135 56.048 -0.026 0.000 1.443 384 H CB 0.051 29.802 29.762 -0.018 0.000 1.479 384 H HN 0.532 nan 8.280 nan 0.000 0.564 385 S N 2.979 118.712 115.700 0.055 0.000 2.722 385 S HA 0.471 4.943 4.470 0.003 0.000 0.292 385 S C -0.239 174.418 174.600 0.096 0.000 1.135 385 S CA -0.897 57.314 58.200 0.019 0.000 1.003 385 S CB 1.853 65.115 63.200 0.103 0.000 1.067 385 S HN 0.676 nan 8.310 nan 0.000 0.546 386 T N 1.441 116.045 114.554 0.084 0.000 2.864 386 T HA 0.434 4.786 4.350 0.003 0.000 0.299 386 T C -0.336 174.419 174.700 0.093 0.000 1.011 386 T CA -0.510 61.638 62.100 0.079 0.000 0.975 386 T CB 0.778 69.676 68.868 0.050 0.000 0.962 386 T HN 0.674 nan 8.240 nan 0.000 0.448 387 R N 2.214 122.766 120.500 0.087 0.000 2.500 387 R HA 0.614 4.955 4.340 0.003 0.000 0.275 387 R C -0.627 175.707 176.300 0.056 0.000 1.051 387 R CA -0.690 55.458 56.100 0.080 0.000 1.088 387 R CB 0.532 30.872 30.300 0.067 0.000 1.063 387 R HN 0.391 nan 8.270 nan 0.000 0.511 388 K N 2.235 122.666 120.400 0.052 0.000 2.695 388 K HA 0.180 4.501 4.320 0.003 0.000 0.255 388 K C -1.859 174.762 176.600 0.035 0.000 1.016 388 K CA -0.200 56.111 56.287 0.040 0.000 0.928 388 K CB 1.281 33.806 32.500 0.042 0.000 1.235 388 K HN 0.562 nan 8.250 nan 0.000 0.467 389 E N 2.720 122.936 120.200 0.027 0.000 2.166 389 E HA 0.322 4.674 4.350 0.003 0.000 0.275 389 E C -1.065 175.548 176.600 0.021 0.000 0.941 389 E CA -0.723 55.690 56.400 0.023 0.000 0.784 389 E CB 2.063 31.772 29.700 0.016 0.000 1.115 389 E HN 0.538 nan 8.360 nan 0.000 0.399 390 E N 2.424 122.638 120.200 0.023 0.000 2.413 390 E HA 0.260 4.611 4.350 0.003 0.000 0.277 390 E C -1.518 175.095 176.600 0.022 0.000 0.958 390 E CA -0.964 55.448 56.400 0.021 0.000 0.779 390 E CB 1.214 30.927 29.700 0.022 0.000 1.278 390 E HN 0.256 nan 8.360 nan 0.000 0.456 391 K N 2.877 123.288 120.400 0.019 0.000 2.579 391 K HA 0.354 4.675 4.320 0.003 0.000 0.250 391 K C -1.127 175.484 176.600 0.018 0.000 0.952 391 K CA -0.987 55.311 56.287 0.019 0.000 0.857 391 K CB 1.729 34.239 32.500 0.017 0.000 1.123 391 K HN 0.322 nan 8.250 nan 0.000 0.433 392 Q N 2.715 122.527 119.800 0.020 0.000 2.340 392 Q HA 0.267 4.609 4.340 0.003 0.000 0.259 392 Q C -0.186 175.824 176.000 0.017 0.000 0.964 392 Q CA -0.586 55.227 55.803 0.017 0.000 0.900 392 Q CB 1.538 30.288 28.738 0.019 0.000 1.228 392 Q HN 0.279 nan 8.270 nan 0.000 0.449 393 R N 3.305 123.813 120.500 0.013 0.000 2.853 393 R HA 0.043 4.385 4.340 0.003 0.000 0.238 393 R C 0.242 176.549 176.300 0.012 0.000 1.538 393 R CA 0.027 56.134 56.100 0.012 0.000 1.166 393 R CB -0.769 29.537 30.300 0.010 0.000 1.201 393 R HN 0.602 nan 8.270 nan 0.000 0.606 394 N N -0.215 118.494 118.700 0.015 0.000 2.471 394 N HA 0.071 4.813 4.740 0.003 0.000 0.270 394 N C 0.755 176.275 175.510 0.017 0.000 1.490 394 N CA 0.200 53.259 53.050 0.014 0.000 0.850 394 N CB 0.783 39.279 38.487 0.015 0.000 1.411 394 N HN 0.444 nan 8.380 nan 0.000 0.488 395 G N 0.504 109.314 108.800 0.017 0.000 2.308 395 G HA2 -0.294 3.668 3.960 0.003 0.000 0.221 395 G HA3 -0.294 3.668 3.960 0.003 0.000 0.221 395 G C 0.186 175.102 174.900 0.027 0.000 1.032 395 G CA 0.207 45.319 45.100 0.019 0.000 0.623 395 G HN 0.864 nan 8.290 nan 0.000 0.506 396 T N -0.271 114.301 114.554 0.030 0.000 2.901 396 T HA 0.580 4.932 4.350 0.003 0.000 0.301 396 T C -0.053 174.669 174.700 0.037 0.000 1.012 396 T CA 0.163 62.286 62.100 0.038 0.000 1.135 396 T CB 2.132 71.025 68.868 0.042 0.000 0.936 396 T HN 1.224 nan 8.240 nan 0.000 0.539 397 L N 3.487 124.736 121.223 0.044 0.000 2.356 397 L HA 0.395 4.737 4.340 0.003 0.000 0.264 397 L C 0.016 176.913 176.870 0.044 0.000 1.029 397 L CA -0.237 54.626 54.840 0.039 0.000 0.897 397 L CB 0.763 42.843 42.059 0.036 0.000 1.256 397 L HN 0.866 nan 8.230 nan 0.000 0.444 398 T N 4.071 118.651 114.554 0.043 0.000 2.769 398 T HA 0.355 4.707 4.350 0.003 0.000 0.293 398 T C -0.074 174.651 174.700 0.042 0.000 0.931 398 T CA 0.051 62.181 62.100 0.049 0.000 1.139 398 T CB 0.242 69.138 68.868 0.047 0.000 0.881 398 T HN 0.320 nan 8.240 nan 0.000 0.532 399 V N 4.825 124.766 119.914 0.044 0.000 2.444 399 V HA 0.658 4.779 4.120 0.003 0.000 0.294 399 V C 0.418 176.540 176.094 0.046 0.000 1.022 399 V CA -0.914 61.407 62.300 0.035 0.000 0.850 399 V CB 1.777 33.611 31.823 0.018 0.000 0.992 399 V HN 1.044 nan 8.190 nan 0.000 0.426 400 T N 0.900 115.487 114.554 0.054 0.000 2.916 400 T HA 0.761 5.113 4.350 0.003 0.000 0.292 400 T C -0.596 174.161 174.700 0.095 0.000 1.055 400 T CA -0.758 61.387 62.100 0.075 0.000 1.009 400 T CB 2.027 70.942 68.868 0.078 0.000 1.118 400 T HN 0.628 nan 8.240 nan 0.000 0.497 401 S N 0.699 116.489 115.700 0.151 0.000 2.594 401 S HA 0.609 5.081 4.470 0.003 0.000 0.296 401 S C -0.863 173.926 174.600 0.316 0.000 1.124 401 S CA -0.529 57.815 58.200 0.240 0.000 1.011 401 S CB 1.315 64.702 63.200 0.311 0.000 1.016 401 S HN 0.886 nan 8.310 nan 0.000 0.485 402 T N 4.907 119.564 114.554 0.171 0.000 2.771 402 T HA 0.528 4.879 4.350 0.003 0.000 0.281 402 T C -0.953 173.662 174.700 -0.142 0.000 0.982 402 T CA -0.319 61.800 62.100 0.031 0.000 0.978 402 T CB 0.912 69.769 68.868 -0.018 0.000 0.930 402 T HN 0.531 nan 8.240 nan 0.000 0.447 403 L N 6.997 127.966 121.223 -0.423 0.000 2.316 403 L HA 0.527 4.869 4.340 0.003 0.000 0.280 403 L C -2.687 173.825 176.870 -0.597 0.000 1.006 403 L CA -2.278 52.121 54.840 -0.735 0.000 0.836 403 L CB 1.264 42.318 42.059 -1.676 0.000 1.221 403 L HN 0.291 nan 8.230 nan 0.000 0.418 404 P HA 0.158 nan 4.420 nan 0.000 0.267 404 P C -0.922 176.127 177.300 -0.419 0.000 1.209 404 P CA 0.036 62.900 63.100 -0.392 0.000 0.763 404 P CB 0.797 32.297 31.700 -0.334 0.000 0.816 405 V N 1.083 120.756 119.914 -0.402 0.000 3.113 405 V HA 0.905 5.027 4.120 0.003 0.000 0.316 405 V C 0.314 176.306 176.094 -0.170 0.000 1.125 405 V CA -1.095 61.002 62.300 -0.337 0.000 1.026 405 V CB 1.502 32.983 31.823 -0.569 0.000 1.080 405 V HN 0.551 nan 8.190 nan 0.000 0.444 406 G N 0.351 109.138 108.800 -0.022 0.000 2.415 406 G HA2 0.449 4.411 3.960 0.003 0.000 0.269 406 G HA3 0.449 4.411 3.960 0.003 0.000 0.269 406 G C 0.556 175.470 174.900 0.025 0.000 1.209 406 G CA 0.448 45.551 45.100 0.004 0.000 0.835 406 G HN 0.939 nan 8.290 nan 0.000 0.534 407 T N 1.901 116.444 114.554 -0.018 0.000 2.595 407 T HA -0.134 4.217 4.350 0.003 0.000 0.264 407 T C 2.661 177.395 174.700 0.057 0.000 1.058 407 T CA 0.884 62.973 62.100 -0.017 0.000 1.166 407 T CB -0.109 68.731 68.868 -0.047 0.000 0.863 407 T HN 0.345 nan 8.240 nan 0.000 0.415 408 R N 1.424 121.952 120.500 0.047 0.000 2.127 408 R HA -0.060 4.282 4.340 0.003 0.000 0.238 408 R C 2.016 178.363 176.300 0.078 0.000 1.134 408 R CA 1.110 57.243 56.100 0.056 0.000 0.975 408 R CB -0.913 29.408 30.300 0.035 0.000 0.865 408 R HN 0.481 nan 8.270 nan 0.000 0.447 409 D N -0.359 120.106 120.400 0.109 0.000 2.097 409 D HA -0.203 4.439 4.640 0.003 0.000 0.195 409 D C 1.657 178.075 176.300 0.196 0.000 0.989 409 D CA 0.723 54.807 54.000 0.140 0.000 0.827 409 D CB -0.385 40.541 40.800 0.209 0.000 0.966 409 D HN 0.316 nan 8.370 nan 0.000 0.456 410 W N 1.474 122.826 121.300 0.086 0.000 2.388 410 W HA -0.054 4.607 4.660 0.003 0.000 0.294 410 W C 1.888 178.428 176.519 0.035 0.000 1.212 410 W CA 0.622 58.022 57.345 0.091 0.000 1.271 410 W CB -0.243 29.214 29.460 -0.005 0.000 1.126 410 W HN -0.069 nan 8.180 nan 0.000 0.535 411 I N 0.849 121.511 120.570 0.152 0.000 2.252 411 I HA -0.270 3.902 4.170 0.003 0.000 0.245 411 I C 1.887 177.991 176.117 -0.022 0.000 1.102 411 I CA 1.464 62.809 61.300 0.075 0.000 1.385 411 I CB -0.578 37.495 38.000 0.122 0.000 1.064 411 I HN -0.108 nan 8.210 nan 0.000 0.414 412 E N 0.632 120.822 120.200 -0.017 0.000 2.511 412 E HA 0.032 4.384 4.350 0.003 0.000 0.196 412 E C 0.955 177.501 176.600 -0.091 0.000 1.066 412 E CA 0.495 56.873 56.400 -0.037 0.000 0.871 412 E CB 0.135 29.826 29.700 -0.015 0.000 0.863 412 E HN 0.618 nan 8.360 nan 0.000 0.520 413 G N 2.566 111.264 108.800 -0.171 0.000 2.167 413 G HA2 -0.231 3.731 3.960 0.003 0.000 0.194 413 G HA3 -0.231 3.731 3.960 0.003 0.000 0.194 413 G C -0.168 174.591 174.900 -0.236 0.000 1.027 413 G CA -0.061 44.895 45.100 -0.240 0.000 0.717 413 G HN 0.208 nan 8.290 nan 0.000 0.501 414 E N 0.669 120.735 120.200 -0.225 0.000 2.383 414 E HA 0.573 4.925 4.350 0.003 0.000 0.264 414 E C 0.311 176.742 176.600 -0.280 0.000 1.050 414 E CA 0.388 56.638 56.400 -0.249 0.000 0.896 414 E CB 0.485 30.025 29.700 -0.266 0.000 0.982 414 E HN 0.106 nan 8.360 nan 0.000 0.424 415 T N 4.724 119.114 114.554 -0.273 0.000 2.772 415 T HA 0.320 4.672 4.350 0.003 0.000 0.288 415 T C -1.104 173.516 174.700 -0.134 0.000 0.994 415 T CA -0.290 61.733 62.100 -0.127 0.000 0.951 415 T CB -0.048 68.774 68.868 -0.076 0.000 0.933 415 T HN 0.282 nan 8.240 nan 0.000 0.447 416 Y N 2.033 122.425 120.300 0.152 0.000 2.352 416 Y HA 0.507 5.059 4.550 0.003 0.000 0.326 416 Y C 0.854 176.909 175.900 0.258 0.000 1.166 416 Y CA -0.844 57.394 58.100 0.229 0.000 1.182 416 Y CB 1.222 39.857 38.460 0.292 0.000 1.216 416 Y HN 0.468 nan 8.280 nan 0.000 0.474 417 Q N 1.593 121.638 119.800 0.408 0.000 2.356 417 Q HA 0.516 4.858 4.340 0.003 0.000 0.270 417 Q C -1.487 174.611 176.000 0.164 0.000 1.058 417 Q CA -0.810 55.137 55.803 0.240 0.000 0.802 417 Q CB 2.752 31.563 28.738 0.122 0.000 1.303 417 Q HN 0.753 nan 8.270 nan 0.000 0.444 418 c N 3.097 121.650 118.600 -0.078 0.000 2.293 418 c HA 0.490 5.062 4.570 0.003 0.000 0.323 418 c C -0.369 173.548 174.090 -0.289 0.000 1.240 418 c CA -0.469 55.575 56.329 -0.475 0.000 1.497 418 c CB 0.129 42.194 42.510 -0.742 0.000 2.171 418 c HN 0.851 nan 8.230 nan 0.000 0.465 419 R N 5.314 125.658 120.500 -0.261 0.000 2.204 419 R HA 0.543 4.884 4.340 0.003 0.000 0.341 419 R C -1.131 175.070 176.300 -0.166 0.000 1.035 419 R CA -0.246 55.760 56.100 -0.156 0.000 0.887 419 R CB 0.735 30.979 30.300 -0.093 0.000 1.114 419 R HN 0.700 nan 8.270 nan 0.000 0.473 420 V N 4.547 124.380 119.914 -0.134 0.000 2.364 420 V HA 0.159 4.280 4.120 0.003 0.000 0.272 420 V C 0.156 176.220 176.094 -0.050 0.000 1.036 420 V CA -0.251 61.987 62.300 -0.103 0.000 0.880 420 V CB 1.580 33.352 31.823 -0.085 0.000 0.991 420 V HN 0.723 nan 8.190 nan 0.000 0.460 421 T N 5.229 119.754 114.554 -0.049 0.000 2.891 421 T HA 0.207 4.558 4.350 0.003 0.000 0.315 421 T C -0.039 174.651 174.700 -0.017 0.000 1.054 421 T CA -0.076 62.007 62.100 -0.028 0.000 0.958 421 T CB -0.533 68.308 68.868 -0.045 0.000 1.008 421 T HN 0.613 nan 8.240 nan 0.000 0.521 422 H N 4.970 124.006 119.070 -0.058 0.000 2.767 422 H HA 0.132 4.690 4.556 0.003 0.000 0.316 422 H C -1.729 173.561 175.328 -0.063 0.000 1.059 422 H CA -1.808 54.212 56.048 -0.047 0.000 1.461 422 H CB 1.648 31.390 29.762 -0.032 0.000 1.475 422 H HN 0.315 nan 8.280 nan 0.000 0.531 423 P HA -0.123 nan 4.420 nan 0.000 0.211 423 P C -0.110 177.070 177.300 -0.200 0.000 1.179 423 P CA 1.514 64.462 63.100 -0.252 0.000 0.910 423 P CB 0.140 31.608 31.700 -0.386 0.000 0.785 424 H N -1.207 117.940 119.070 0.128 0.000 2.553 424 H HA 0.482 5.039 4.556 0.003 0.000 0.222 424 H C -0.467 174.961 175.328 0.167 0.000 1.779 424 H CA -0.325 55.803 56.048 0.133 0.000 1.241 424 H CB -0.684 29.141 29.762 0.106 0.000 1.647 424 H HN -0.052 nan 8.280 nan 0.000 0.523 425 L N 1.761 123.096 121.223 0.187 0.000 2.641 425 L HA 0.251 4.592 4.340 0.003 0.000 0.261 425 L C -2.045 174.851 176.870 0.044 0.000 0.926 425 L CA -1.428 53.462 54.840 0.084 0.000 0.917 425 L CB 1.993 44.055 42.059 0.004 0.000 1.361 425 L HN 0.034 nan 8.230 nan 0.000 0.417 426 P HA 0.006 nan 4.420 nan 0.000 0.220 426 P C -0.140 177.160 177.300 -0.001 0.000 1.152 426 P CA 0.701 63.806 63.100 0.009 0.000 0.812 426 P CB 0.194 31.898 31.700 0.006 0.000 0.792 427 R N 0.948 121.442 120.500 -0.009 0.000 2.220 427 R HA 0.507 4.848 4.340 0.003 0.000 0.340 427 R C 0.153 176.442 176.300 -0.019 0.000 1.076 427 R CA -0.398 55.691 56.100 -0.018 0.000 0.920 427 R CB 0.508 30.791 30.300 -0.028 0.000 1.062 427 R HN 0.047 nan 8.270 nan 0.000 0.469 428 A N 5.042 127.853 122.820 -0.015 0.000 2.492 428 A HA 0.162 4.484 4.320 0.003 0.000 0.254 428 A C 0.177 177.744 177.584 -0.028 0.000 1.091 428 A CA -0.337 51.691 52.037 -0.015 0.000 0.768 428 A CB 0.116 19.105 19.000 -0.017 0.000 1.028 428 A HN 0.677 nan 8.150 nan 0.000 0.498 429 L N 2.585 123.787 121.223 -0.034 0.000 2.349 429 L HA 0.445 4.787 4.340 0.003 0.000 0.275 429 L C 0.132 176.968 176.870 -0.057 0.000 1.115 429 L CA -0.170 54.639 54.840 -0.053 0.000 0.820 429 L CB 0.997 43.015 42.059 -0.068 0.000 1.135 429 L HN 0.769 nan 8.230 nan 0.000 0.445 430 M N 4.187 123.756 119.600 -0.051 0.000 2.326 430 M HA 0.515 4.996 4.480 0.003 0.000 0.306 430 M C -1.191 175.088 176.300 -0.035 0.000 1.054 430 M CA -0.259 55.015 55.300 -0.044 0.000 0.922 430 M CB 1.617 34.201 32.600 -0.025 0.000 1.632 430 M HN 0.316 nan 8.290 nan 0.000 0.436 431 R N 2.098 122.579 120.500 -0.032 0.000 2.673 431 R HA 0.805 5.147 4.340 0.003 0.000 0.281 431 R C -1.418 174.910 176.300 0.047 0.000 0.991 431 R CA -0.658 55.444 56.100 0.003 0.000 0.896 431 R CB 1.872 32.165 30.300 -0.011 0.000 1.201 431 R HN 0.873 nan 8.270 nan 0.000 0.457 432 S N -0.467 115.287 115.700 0.089 0.000 2.564 432 S HA 0.716 5.187 4.470 0.003 0.000 0.274 432 S C -0.778 173.926 174.600 0.174 0.000 1.124 432 S CA -0.606 57.678 58.200 0.140 0.000 0.869 432 S CB 2.761 66.020 63.200 0.098 0.000 1.105 432 S HN 0.484 nan 8.310 nan 0.000 0.472 433 T N 0.551 115.255 114.554 0.250 0.000 2.883 433 T HA 0.813 5.164 4.350 0.003 0.000 0.301 433 T C -1.158 173.701 174.700 0.265 0.000 1.158 433 T CA -0.094 62.179 62.100 0.289 0.000 1.007 433 T CB 1.951 71.056 68.868 0.395 0.000 1.186 433 T HN 1.115 nan 8.240 nan 0.000 0.499 434 T N 1.066 115.687 114.554 0.111 0.000 2.718 434 T HA 0.435 4.787 4.350 0.003 0.000 0.306 434 T C -1.530 172.830 174.700 -0.567 0.000 1.485 434 T CA -0.717 61.123 62.100 -0.433 0.000 0.997 434 T CB 1.424 70.120 68.868 -0.288 0.000 1.504 434 T HN 0.799 nan 8.240 nan 0.000 0.497 435 K N 1.653 121.416 120.400 -1.062 0.000 2.489 435 K HA 0.242 4.563 4.320 0.003 0.000 0.278 435 K C -0.272 176.244 176.600 -0.140 0.000 1.000 435 K CA 0.170 56.144 56.287 -0.522 0.000 1.012 435 K CB 0.149 32.273 32.500 -0.627 0.000 0.903 435 K HN 0.615 nan 8.250 nan 0.000 0.485 436 T N 2.870 117.445 114.554 0.036 0.000 2.870 436 T HA 0.067 4.419 4.350 0.003 0.000 0.300 436 T C -0.321 174.402 174.700 0.039 0.000 0.989 436 T CA -0.264 61.870 62.100 0.056 0.000 1.139 436 T CB 0.812 69.745 68.868 0.108 0.000 0.920 436 T HN 0.440 nan 8.240 nan 0.000 0.537 437 S N 2.635 118.351 115.700 0.027 0.000 2.488 437 S HA 0.669 5.141 4.470 0.003 0.000 0.310 437 S C 0.579 175.208 174.600 0.048 0.000 1.093 437 S CA -0.786 57.429 58.200 0.025 0.000 1.129 437 S CB 0.797 63.997 63.200 0.001 0.000 0.989 437 S HN 1.023 nan 8.310 nan 0.000 0.479 438 G N 2.758 111.598 108.800 0.067 0.000 2.619 438 G HA2 0.654 4.616 3.960 0.003 0.000 0.305 438 G HA3 0.654 4.616 3.960 0.003 0.000 0.305 438 G C -3.454 171.497 174.900 0.084 0.000 1.330 438 G CA -1.042 44.106 45.100 0.079 0.000 0.789 438 G HN 0.358 nan 8.290 nan 0.000 0.487 439 P HA 0.398 nan 4.420 nan 0.000 0.276 439 P C -0.655 176.717 177.300 0.120 0.000 1.235 439 P CA -0.366 62.785 63.100 0.084 0.000 0.772 439 P CB 0.633 32.372 31.700 0.065 0.000 0.871 440 R N 2.211 122.780 120.500 0.115 0.000 2.297 440 R HA 0.745 5.087 4.340 0.003 0.000 0.308 440 R C -0.343 176.033 176.300 0.127 0.000 1.029 440 R CA -0.643 55.549 56.100 0.154 0.000 0.929 440 R CB 1.239 31.616 30.300 0.128 0.000 1.046 440 R HN 0.506 nan 8.270 nan 0.000 0.461 441 A N 1.562 124.472 122.820 0.151 0.000 2.408 441 A HA 0.650 4.972 4.320 0.003 0.000 0.295 441 A C -0.585 177.014 177.584 0.026 0.000 1.040 441 A CA -0.670 51.416 52.037 0.082 0.000 0.707 441 A CB 1.633 20.675 19.000 0.069 0.000 1.235 441 A HN 0.762 nan 8.150 nan 0.000 0.418 442 A N 3.874 126.692 122.820 -0.003 0.000 2.371 442 A HA 0.718 5.040 4.320 0.003 0.000 0.257 442 A C -2.284 175.255 177.584 -0.076 0.000 1.089 442 A CA -1.251 50.741 52.037 -0.074 0.000 0.794 442 A CB -0.287 18.691 19.000 -0.037 0.000 1.029 442 A HN 0.585 nan 8.150 nan 0.000 0.488 443 P HA 0.243 nan 4.420 nan 0.000 0.279 443 P C -0.838 176.433 177.300 -0.048 0.000 1.239 443 P CA -0.156 62.919 63.100 -0.042 0.000 0.789 443 P CB 0.787 32.325 31.700 -0.270 0.000 0.933 444 E N 0.949 121.164 120.200 0.026 0.000 2.227 444 E HA 0.403 4.755 4.350 0.003 0.000 0.282 444 E C -0.582 175.918 176.600 -0.167 0.000 1.015 444 E CA -0.932 55.419 56.400 -0.081 0.000 0.823 444 E CB 1.216 30.987 29.700 0.118 0.000 1.081 444 E HN 0.176 nan 8.360 nan 0.000 0.396 445 V N 3.668 123.307 119.914 -0.458 0.000 2.540 445 V HA 0.352 4.474 4.120 0.003 0.000 0.302 445 V C -1.226 174.486 176.094 -0.637 0.000 1.035 445 V CA -0.874 61.201 62.300 -0.374 0.000 0.873 445 V CB 0.667 32.319 31.823 -0.286 0.000 0.992 445 V HN 0.596 nan 8.190 nan 0.000 0.428 446 Y N 2.379 122.609 120.300 -0.118 0.000 2.322 446 Y HA 0.722 5.274 4.550 0.003 0.000 0.324 446 Y C 0.240 175.901 175.900 -0.398 0.000 1.027 446 Y CA -0.536 57.408 58.100 -0.260 0.000 1.179 446 Y CB 1.948 40.336 38.460 -0.119 0.000 1.136 446 Y HN 0.738 nan 8.280 nan 0.000 0.449 447 A N 4.030 126.632 122.820 -0.363 0.000 2.305 447 A HA 0.878 5.200 4.320 0.003 0.000 0.322 447 A C -1.314 176.002 177.584 -0.447 0.000 1.187 447 A CA -0.384 51.529 52.037 -0.206 0.000 0.825 447 A CB 0.324 19.312 19.000 -0.019 0.000 1.164 447 A HN 0.612 nan 8.150 nan 0.000 0.498 448 F N 0.668 120.747 119.950 0.214 0.000 2.577 448 F HA 0.708 5.237 4.527 0.002 0.000 0.318 448 F C 0.517 176.373 175.800 0.093 0.000 1.065 448 F CA -0.441 57.642 58.000 0.139 0.000 0.929 448 F CB 2.467 41.539 39.000 0.119 0.000 1.237 448 F HN 0.712 nan 8.300 nan 0.000 0.468 449 A N 0.537 123.494 122.820 0.228 0.000 2.374 449 A HA 0.727 5.048 4.320 0.003 0.000 0.317 449 A C -0.445 177.164 177.584 0.041 0.000 1.094 449 A CA -0.748 51.331 52.037 0.070 0.000 0.765 449 A CB 0.878 19.877 19.000 -0.002 0.000 1.268 449 A HN 0.759 nan 8.150 nan 0.000 0.438 450 T N 1.138 115.675 114.554 -0.027 0.000 2.913 450 T HA 0.576 4.928 4.350 0.003 0.000 0.297 450 T C -2.069 172.610 174.700 -0.035 0.000 1.029 450 T CA -1.112 60.965 62.100 -0.039 0.000 1.104 450 T CB 0.500 69.324 68.868 -0.074 0.000 0.964 450 T HN 0.507 nan 8.240 nan 0.000 0.532 451 P HA 0.241 nan 4.420 nan 0.000 0.276 451 P C -0.391 176.971 177.300 0.102 0.000 1.261 451 P CA -0.626 62.509 63.100 0.058 0.000 0.800 451 P CB 0.565 32.340 31.700 0.125 0.000 1.066 452 E N 0.565 120.820 120.200 0.091 0.000 2.290 452 E HA 0.073 4.425 4.350 0.003 0.000 0.277 452 E C -1.140 175.604 176.600 0.240 0.000 1.035 452 E CA -0.362 56.096 56.400 0.096 0.000 0.873 452 E CB 0.500 30.206 29.700 0.010 0.000 1.029 452 E HN 0.390 nan 8.360 nan 0.000 0.419 453 W N 6.322 127.603 121.300 -0.032 0.000 2.666 453 W HA 0.236 4.896 4.660 -0.000 0.000 0.334 453 W C -1.798 174.719 176.519 -0.003 0.000 1.051 453 W CA -2.333 55.002 57.345 -0.017 0.000 1.224 453 W CB 1.766 31.216 29.460 -0.017 0.000 1.405 453 W HN 0.568 nan 8.180 nan 0.000 0.513 454 P HA -0.156 nan 4.420 nan 0.000 0.216 454 P C 1.275 178.596 177.300 0.034 0.000 1.150 454 P CA 2.209 65.259 63.100 -0.083 0.000 0.843 454 P CB 0.099 31.689 31.700 -0.184 0.000 0.787 455 G N -0.637 108.229 108.800 0.110 0.000 2.453 455 G HA2 -0.075 3.887 3.960 0.003 0.000 0.215 455 G HA3 -0.075 3.887 3.960 0.003 0.000 0.215 455 G C 0.767 175.745 174.900 0.129 0.000 1.147 455 G CA 0.192 45.363 45.100 0.118 0.000 0.802 455 G HN 0.425 nan 8.290 nan 0.000 0.535 456 S N -0.523 115.284 115.700 0.179 0.000 2.528 456 S HA 0.547 5.018 4.470 0.003 0.000 0.277 456 S C 0.902 175.595 174.600 0.155 0.000 1.297 456 S CA -0.146 58.147 58.200 0.154 0.000 1.052 456 S CB 1.649 64.948 63.200 0.164 0.000 0.917 456 S HN 0.328 nan 8.310 nan 0.000 0.492 457 R N 2.468 123.066 120.500 0.164 0.000 3.359 457 R HA 0.211 4.553 4.340 0.003 0.000 0.098 457 R C 0.840 177.303 176.300 0.270 0.000 0.779 457 R CA 0.565 56.798 56.100 0.223 0.000 1.967 457 R CB -0.579 29.816 30.300 0.158 0.000 1.617 457 R HN 0.590 nan 8.270 nan 0.000 0.469 458 D N 0.806 121.291 120.400 0.142 0.000 2.178 458 D HA 0.001 4.643 4.640 0.003 0.000 0.202 458 D C -0.143 176.208 176.300 0.085 0.000 0.974 458 D CA 1.360 55.397 54.000 0.061 0.000 0.841 458 D CB 0.255 41.068 40.800 0.021 0.000 0.953 458 D HN 0.156 nan 8.370 nan 0.000 0.478 459 K N -0.610 119.886 120.400 0.160 0.000 2.395 459 K HA 0.704 5.026 4.320 0.003 0.000 0.247 459 K C -0.636 176.082 176.600 0.197 0.000 0.973 459 K CA -0.831 55.548 56.287 0.153 0.000 0.828 459 K CB 3.011 35.544 32.500 0.056 0.000 1.272 459 K HN -0.233 nan 8.250 nan 0.000 0.439 460 R N 0.037 120.620 120.500 0.139 0.000 2.634 460 R HA 0.287 4.629 4.340 0.003 0.000 0.263 460 R C -1.674 174.579 176.300 -0.079 0.000 1.060 460 R CA -0.350 55.758 56.100 0.013 0.000 0.898 460 R CB 2.155 32.405 30.300 -0.085 0.000 1.253 460 R HN 0.628 nan 8.270 nan 0.000 0.461 461 T N 3.949 118.436 114.554 -0.113 0.000 2.824 461 T HA 0.546 4.898 4.350 0.003 0.000 0.280 461 T C -0.578 174.030 174.700 -0.153 0.000 0.995 461 T CA -0.577 61.443 62.100 -0.134 0.000 1.009 461 T CB 0.760 69.569 68.868 -0.097 0.000 0.955 461 T HN 0.219 nan 8.240 nan 0.000 0.452 462 L N 2.189 123.287 121.223 -0.209 0.000 2.346 462 L HA 0.841 5.182 4.340 0.003 0.000 0.274 462 L C -0.031 176.835 176.870 -0.006 0.000 1.007 462 L CA -1.052 53.692 54.840 -0.161 0.000 0.818 462 L CB 1.740 43.559 42.059 -0.400 0.000 1.284 462 L HN 0.733 nan 8.230 nan 0.000 0.424 463 A N 1.678 124.630 122.820 0.219 0.000 2.423 463 A HA 0.800 5.122 4.320 0.003 0.000 0.304 463 A C -1.409 176.514 177.584 0.565 0.000 1.104 463 A CA -0.507 51.752 52.037 0.370 0.000 0.757 463 A CB 1.975 21.147 19.000 0.285 0.000 1.313 463 A HN 0.756 nan 8.150 nan 0.000 0.423 464 c N 1.804 120.757 118.600 0.588 0.000 2.782 464 c HA 0.720 5.292 4.570 0.003 0.000 0.328 464 c C -1.913 172.456 174.090 0.465 0.000 1.145 464 c CA -0.521 56.073 56.329 0.441 0.000 1.358 464 c CB 0.867 43.497 42.510 0.200 0.000 1.841 464 c HN 1.101 nan 8.230 nan 0.000 0.477 465 L N 7.501 128.955 121.223 0.385 0.000 2.343 465 L HA 0.738 5.079 4.340 0.003 0.000 0.278 465 L C -1.065 175.908 176.870 0.171 0.000 0.996 465 L CA -0.286 54.672 54.840 0.198 0.000 0.831 465 L CB 1.151 43.369 42.059 0.265 0.000 1.232 465 L HN 0.539 nan 8.230 nan 0.000 0.413 466 I N 5.483 126.115 120.570 0.103 0.000 2.339 466 I HA 0.458 4.629 4.170 0.003 0.000 0.290 466 I C -0.079 176.256 176.117 0.364 0.000 0.994 466 I CA -0.223 61.179 61.300 0.171 0.000 1.191 466 I CB 1.266 39.307 38.000 0.069 0.000 1.343 466 I HN 0.813 nan 8.210 nan 0.000 0.458 467 Q N 4.703 124.729 119.800 0.377 0.000 2.553 467 Q HA 0.523 4.864 4.340 0.003 0.000 0.293 467 Q C -0.571 175.593 176.000 0.273 0.000 1.038 467 Q CA -0.822 55.169 55.803 0.314 0.000 0.777 467 Q CB 1.839 30.671 28.738 0.156 0.000 1.487 467 Q HN 0.419 nan 8.270 nan 0.000 0.426 468 N N -0.582 118.157 118.700 0.064 0.000 2.754 468 N HA -0.163 4.579 4.740 0.003 0.000 0.248 468 N C -1.422 174.120 175.510 0.054 0.000 1.093 468 N CA 1.450 54.508 53.050 0.013 0.000 0.699 468 N CB -1.641 36.878 38.487 0.054 0.000 1.016 468 N HN 0.614 nan 8.380 nan 0.000 0.552 469 F N -0.870 119.092 119.950 0.020 0.000 2.579 469 F HA 0.863 5.391 4.527 0.002 0.000 0.324 469 F C 0.240 176.117 175.800 0.129 0.000 1.058 469 F CA -1.361 56.603 58.000 -0.059 0.000 0.944 469 F CB 1.426 40.255 39.000 -0.285 0.000 1.245 469 F HN -0.015 nan 8.300 nan 0.000 0.477 470 M N 0.749 120.561 119.600 0.352 0.000 2.471 470 M HA 0.553 5.035 4.480 0.003 0.000 0.284 470 M C -3.262 173.344 176.300 0.512 0.000 1.203 470 M CA -1.846 53.733 55.300 0.466 0.000 0.915 470 M CB 2.389 35.157 32.600 0.281 0.000 1.734 470 M HN 0.306 nan 8.290 nan 0.000 0.485 471 P HA 0.097 nan 4.420 nan 0.000 0.277 471 P C -0.043 177.528 177.300 0.452 0.000 1.276 471 P CA 0.072 63.414 63.100 0.404 0.000 0.788 471 P CB 0.306 32.149 31.700 0.239 0.000 1.114 472 E N -0.803 119.420 120.200 0.037 0.000 2.204 472 E HA -0.137 4.214 4.350 0.003 0.000 0.194 472 E C -0.321 176.362 176.600 0.139 0.000 0.989 472 E CA 0.540 56.817 56.400 -0.204 0.000 0.824 472 E CB -0.761 28.406 29.700 -0.888 0.000 0.756 472 E HN 0.278 nan 8.360 nan 0.000 0.477 473 D N 1.386 121.841 120.400 0.091 0.000 2.586 473 D HA 0.168 4.810 4.640 0.003 0.000 0.234 473 D C -0.306 176.034 176.300 0.066 0.000 1.132 473 D CA 0.897 54.932 54.000 0.058 0.000 0.860 473 D CB 0.589 41.414 40.800 0.043 0.000 1.159 473 D HN 0.275 nan 8.370 nan 0.000 0.490 474 I N 0.441 121.028 120.570 0.028 0.000 2.882 474 I HA 0.181 4.353 4.170 0.003 0.000 0.298 474 I C -1.360 174.745 176.117 -0.020 0.000 1.462 474 I CA -0.393 60.892 61.300 -0.026 0.000 1.000 474 I CB 1.682 39.563 38.000 -0.198 0.000 1.340 474 I HN 0.099 nan 8.210 nan 0.000 0.462 475 S N 4.626 120.312 115.700 -0.023 0.000 2.640 475 S HA 0.569 5.041 4.470 0.003 0.000 0.320 475 S C -0.842 173.701 174.600 -0.096 0.000 1.097 475 S CA -0.496 57.693 58.200 -0.018 0.000 1.092 475 S CB 1.577 64.812 63.200 0.059 0.000 0.988 475 S HN 0.332 nan 8.310 nan 0.000 0.470 476 V N 4.833 124.682 119.914 -0.108 0.000 2.532 476 V HA 0.654 4.776 4.120 0.003 0.000 0.295 476 V C -0.136 175.788 176.094 -0.284 0.000 1.041 476 V CA -0.528 61.646 62.300 -0.210 0.000 0.926 476 V CB 1.391 33.109 31.823 -0.175 0.000 0.992 476 V HN 0.935 nan 8.190 nan 0.000 0.457 477 Q N 2.749 122.289 119.800 -0.435 0.000 2.438 477 Q HA 0.425 4.767 4.340 0.003 0.000 0.272 477 Q C -2.187 173.545 176.000 -0.445 0.000 0.994 477 Q CA -0.898 54.663 55.803 -0.404 0.000 0.887 477 Q CB 1.373 29.938 28.738 -0.288 0.000 1.432 477 Q HN 0.555 nan 8.270 nan 0.000 0.392 478 W N 1.908 123.086 121.300 -0.205 0.000 2.448 478 W HA 0.693 5.356 4.660 0.005 0.000 0.339 478 W C -0.698 175.835 176.519 0.023 0.000 1.124 478 W CA -0.608 56.706 57.345 -0.051 0.000 1.262 478 W CB 1.291 30.758 29.460 0.012 0.000 1.251 478 W HN 0.487 nan 8.180 nan 0.000 0.597 479 L N 3.034 124.458 121.223 0.336 0.000 2.441 479 L HA 0.321 4.663 4.340 0.003 0.000 0.270 479 L C -0.509 176.514 176.870 0.254 0.000 0.973 479 L CA -0.747 54.221 54.840 0.215 0.000 0.842 479 L CB 1.590 43.702 42.059 0.089 0.000 1.239 479 L HN 0.458 nan 8.230 nan 0.000 0.406 480 H N 4.650 123.773 119.070 0.088 0.000 2.495 480 H HA 0.295 4.853 4.556 0.003 0.000 0.348 480 H C -0.321 174.976 175.328 -0.051 0.000 1.113 480 H CA -0.533 55.485 56.048 -0.050 0.000 1.195 480 H CB 1.570 31.315 29.762 -0.028 0.000 1.521 480 H HN 0.678 nan 8.280 nan 0.000 0.509 481 N N 3.392 121.756 118.700 -0.561 0.000 2.714 481 N HA -0.200 4.542 4.740 0.003 0.000 0.253 481 N C -0.783 174.637 175.510 -0.149 0.000 1.024 481 N CA 1.401 54.232 53.050 -0.364 0.000 0.726 481 N CB -1.093 37.190 38.487 -0.341 0.000 0.908 481 N HN 0.752 nan 8.380 nan 0.000 0.542 482 E N -2.228 117.910 120.200 -0.104 0.000 2.197 482 E HA -0.127 4.225 4.350 0.003 0.000 0.184 482 E C -0.477 176.115 176.600 -0.014 0.000 1.439 482 E CA 1.044 57.418 56.400 -0.043 0.000 0.688 482 E CB -0.697 28.977 29.700 -0.042 0.000 1.090 482 E HN 0.396 nan 8.360 nan 0.000 0.341 483 V N 0.180 120.101 119.914 0.012 0.000 2.971 483 V HA 0.147 4.269 4.120 0.003 0.000 0.281 483 V C -0.837 175.302 176.094 0.075 0.000 1.470 483 V CA -0.719 61.605 62.300 0.040 0.000 0.966 483 V CB 2.027 33.870 31.823 0.034 0.000 1.156 483 V HN 0.403 nan 8.190 nan 0.000 0.441 484 Q N 3.884 123.726 119.800 0.070 0.000 2.361 484 Q HA 0.413 4.755 4.340 0.003 0.000 0.276 484 Q C -0.895 175.172 176.000 0.112 0.000 1.022 484 Q CA 0.025 55.874 55.803 0.077 0.000 0.898 484 Q CB 0.845 29.593 28.738 0.017 0.000 1.246 484 Q HN 0.710 nan 8.270 nan 0.000 0.410 485 L N 4.767 126.088 121.223 0.162 0.000 2.399 485 L HA 0.472 4.814 4.340 0.003 0.000 0.265 485 L C -1.952 175.003 176.870 0.141 0.000 1.089 485 L CA -2.367 52.571 54.840 0.162 0.000 0.802 485 L CB 0.590 42.773 42.059 0.206 0.000 1.180 485 L HN 0.629 nan 8.230 nan 0.000 0.454 486 P HA -0.018 nan 4.420 nan 0.000 0.268 486 P C -0.291 177.043 177.300 0.057 0.000 1.208 486 P CA -0.053 63.084 63.100 0.063 0.000 0.777 486 P CB 0.499 32.220 31.700 0.035 0.000 0.875 487 D N 1.360 121.760 120.400 0.000 0.000 2.224 487 D HA -0.088 4.554 4.640 0.003 0.000 0.205 487 D C 1.711 177.844 176.300 -0.278 0.000 0.965 487 D CA 1.185 55.109 54.000 -0.125 0.000 0.852 487 D CB -0.282 40.473 40.800 -0.075 0.000 0.947 487 D HN 0.363 nan 8.370 nan 0.000 0.494 488 A N 1.001 123.742 122.820 -0.132 0.000 2.168 488 A HA -0.107 4.214 4.320 0.003 0.000 0.215 488 A C 2.067 179.589 177.584 -0.104 0.000 1.152 488 A CA 0.561 52.529 52.037 -0.115 0.000 0.716 488 A CB -0.132 18.833 19.000 -0.058 0.000 0.794 488 A HN 0.002 nan 8.150 nan 0.000 0.465 489 R N 0.500 120.953 120.500 -0.078 0.000 2.062 489 R HA -0.043 4.298 4.340 0.003 0.000 0.231 489 R C 0.937 177.224 176.300 -0.022 0.000 1.136 489 R CA 1.380 57.464 56.100 -0.027 0.000 0.948 489 R CB -0.771 29.550 30.300 0.036 0.000 0.845 489 R HN 0.910 nan 8.270 nan 0.000 0.430 490 H N -1.501 117.580 119.070 0.019 0.000 2.517 490 H HA 0.410 4.968 4.556 0.003 0.000 0.346 490 H C -0.877 174.501 175.328 0.083 0.000 1.222 490 H CA -0.485 55.588 56.048 0.041 0.000 1.314 490 H CB 1.621 31.500 29.762 0.196 0.000 1.609 490 H HN -0.115 nan 8.280 nan 0.000 0.571 491 S N 1.512 117.359 115.700 0.246 0.000 2.745 491 S HA 0.260 4.732 4.470 0.003 0.000 0.283 491 S C -0.994 173.773 174.600 0.277 0.000 1.170 491 S CA -0.600 57.699 58.200 0.166 0.000 1.119 491 S CB 0.069 63.322 63.200 0.089 0.000 1.035 491 S HN 0.714 nan 8.310 nan 0.000 0.483 492 T N 4.143 118.883 114.554 0.309 0.000 2.909 492 T HA 0.498 4.849 4.350 0.003 0.000 0.289 492 T C 0.661 175.467 174.700 0.177 0.000 1.005 492 T CA -0.475 61.788 62.100 0.272 0.000 1.084 492 T CB 1.244 70.266 68.868 0.257 0.000 0.975 492 T HN 0.783 nan 8.240 nan 0.000 0.509 493 T N 1.214 115.876 114.554 0.181 0.000 2.881 493 T HA 0.398 4.750 4.350 0.003 0.000 0.278 493 T C -0.057 174.685 174.700 0.070 0.000 0.982 493 T CA -1.144 61.033 62.100 0.129 0.000 0.989 493 T CB 0.676 69.648 68.868 0.175 0.000 1.058 493 T HN 0.317 nan 8.240 nan 0.000 0.529 494 Q N 1.079 120.895 119.800 0.027 0.000 2.299 494 Q HA 0.317 4.658 4.340 0.003 0.000 0.246 494 Q C -2.380 173.580 176.000 -0.067 0.000 0.935 494 Q CA -1.933 53.863 55.803 -0.012 0.000 0.887 494 Q CB 0.410 29.135 28.738 -0.020 0.000 1.223 494 Q HN 0.490 nan 8.270 nan 0.000 0.439 495 P HA 0.094 nan 4.420 nan 0.000 0.267 495 P C -0.401 176.818 177.300 -0.136 0.000 1.205 495 P CA 0.349 63.377 63.100 -0.120 0.000 0.765 495 P CB 0.660 32.261 31.700 -0.164 0.000 0.828 496 R N 2.329 122.642 120.500 -0.312 0.000 2.854 496 R HA 0.417 4.758 4.340 0.003 0.000 0.271 496 R C -0.011 176.301 176.300 0.020 0.000 0.996 496 R CA -1.096 54.891 56.100 -0.189 0.000 0.961 496 R CB 1.513 31.578 30.300 -0.390 0.000 1.182 496 R HN 0.335 nan 8.270 nan 0.000 0.479 497 K N 2.198 122.655 120.400 0.096 0.000 2.339 497 K HA 0.083 4.404 4.320 0.003 0.000 0.286 497 K C 0.505 177.162 176.600 0.096 0.000 1.050 497 K CA 0.143 56.394 56.287 -0.060 0.000 0.956 497 K CB 1.087 33.528 32.500 -0.099 0.000 0.990 497 K HN 0.734 nan 8.250 nan 0.000 0.475 498 T N -0.249 114.326 114.554 0.035 0.000 2.729 498 T HA 0.153 4.504 4.350 0.003 0.000 0.298 498 T C 1.301 175.978 174.700 -0.039 0.000 1.013 498 T CA -0.202 61.924 62.100 0.044 0.000 0.957 498 T CB 0.703 69.551 68.868 -0.032 0.000 1.130 498 T HN 0.468 nan 8.240 nan 0.000 0.526 499 K N 0.237 120.604 120.400 -0.055 0.000 2.148 499 K HA 0.059 4.381 4.320 0.003 0.000 0.204 499 K C 1.667 178.227 176.600 -0.066 0.000 1.050 499 K CA 1.043 57.298 56.287 -0.054 0.000 0.942 499 K CB -0.638 31.829 32.500 -0.055 0.000 0.724 499 K HN 0.719 nan 8.250 nan 0.000 0.446 500 G N 0.123 108.875 108.800 -0.080 0.000 2.624 500 G HA2 -0.014 3.948 3.960 0.003 0.000 0.217 500 G HA3 -0.014 3.948 3.960 0.003 0.000 0.217 500 G C 0.423 175.247 174.900 -0.127 0.000 1.506 500 G CA -0.383 44.666 45.100 -0.086 0.000 1.072 500 G HN 0.061 nan 8.290 nan 0.000 0.568 501 S N -0.391 115.226 115.700 -0.139 0.000 2.568 501 S HA 0.359 4.831 4.470 0.003 0.000 0.232 501 S C 0.815 175.234 174.600 -0.302 0.000 0.975 501 S CA 0.077 58.161 58.200 -0.193 0.000 0.949 501 S CB 0.396 63.527 63.200 -0.115 0.000 0.829 501 S HN 0.804 nan 8.310 nan 0.000 0.479 502 G N 0.417 109.041 108.800 -0.292 0.000 2.488 502 G HA2 0.662 4.624 3.960 0.003 0.000 0.318 502 G HA3 0.662 4.624 3.960 0.003 0.000 0.318 502 G C -0.802 173.756 174.900 -0.570 0.000 1.188 502 G CA -0.531 44.360 45.100 -0.349 0.000 0.944 502 G HN 0.240 nan 8.290 nan 0.000 0.495 503 F N -0.671 118.956 119.950 -0.538 0.000 2.497 503 F HA 0.695 5.224 4.527 0.003 0.000 0.331 503 F C 0.112 175.486 175.800 -0.711 0.000 1.060 503 F CA -0.521 57.102 58.000 -0.628 0.000 0.989 503 F CB 2.111 40.660 39.000 -0.753 0.000 1.245 503 F HN 0.528 nan 8.300 nan 0.000 0.486 504 F N 0.180 120.005 119.950 -0.208 0.000 2.613 504 F HA 0.881 5.409 4.527 0.002 0.000 0.314 504 F C -1.808 174.042 175.800 0.084 0.000 1.075 504 F CA -1.376 56.587 58.000 -0.063 0.000 0.945 504 F CB 1.419 40.347 39.000 -0.120 0.000 1.310 504 F HN 0.397 nan 8.300 nan 0.000 0.467 505 V N 2.254 122.267 119.914 0.165 0.000 3.048 505 V HA 0.605 4.727 4.120 0.003 0.000 0.303 505 V C -2.017 174.105 176.094 0.048 0.000 1.214 505 V CA -0.999 61.334 62.300 0.055 0.000 0.984 505 V CB 2.304 34.218 31.823 0.152 0.000 1.054 505 V HN 0.817 nan 8.190 nan 0.000 0.430 506 F N 3.269 123.371 119.950 0.254 0.000 2.480 506 F HA 0.750 5.279 4.527 0.004 0.000 0.329 506 F C 0.443 176.374 175.800 0.219 0.000 1.091 506 F CA -0.264 57.889 58.000 0.255 0.000 0.972 506 F CB 2.292 41.441 39.000 0.248 0.000 1.150 506 F HN 0.497 nan 8.300 nan 0.000 0.467 507 S N 3.203 119.185 115.700 0.469 0.000 2.500 507 S HA 0.642 5.113 4.470 0.003 0.000 0.301 507 S C -1.073 173.818 174.600 0.485 0.000 1.092 507 S CA -0.692 57.774 58.200 0.444 0.000 1.030 507 S CB 1.169 64.600 63.200 0.386 0.000 1.031 507 S HN 0.736 nan 8.310 nan 0.000 0.483 508 R N 3.445 124.163 120.500 0.364 0.000 2.561 508 R HA 0.717 5.059 4.340 0.003 0.000 0.297 508 R C -2.054 174.270 176.300 0.041 0.000 0.969 508 R CA -0.735 55.475 56.100 0.183 0.000 0.879 508 R CB 1.236 31.597 30.300 0.102 0.000 1.178 508 R HN 0.527 nan 8.270 nan 0.000 0.445 509 L N 3.039 124.130 121.223 -0.219 0.000 2.406 509 L HA 0.422 4.764 4.340 0.003 0.000 0.272 509 L C -1.126 175.542 176.870 -0.336 0.000 0.980 509 L CA -0.194 54.408 54.840 -0.396 0.000 0.831 509 L CB 2.128 43.578 42.059 -1.015 0.000 1.253 509 L HN 0.684 nan 8.230 nan 0.000 0.406 510 E N 4.466 124.541 120.200 -0.207 0.000 2.223 510 E HA 0.444 4.795 4.350 0.003 0.000 0.282 510 E C -0.418 176.079 176.600 -0.172 0.000 1.046 510 E CA -0.434 55.870 56.400 -0.160 0.000 0.857 510 E CB 1.488 31.134 29.700 -0.090 0.000 1.055 510 E HN 0.548 nan 8.360 nan 0.000 0.409 511 V N 0.520 120.329 119.914 -0.175 0.000 2.975 511 V HA 0.670 4.792 4.120 0.003 0.000 0.318 511 V C 0.147 176.252 176.094 0.018 0.000 1.077 511 V CA -0.727 61.495 62.300 -0.130 0.000 1.000 511 V CB 1.752 33.389 31.823 -0.310 0.000 1.066 511 V HN 0.718 nan 8.190 nan 0.000 0.452 512 T N -0.237 114.299 114.554 -0.030 0.000 2.940 512 T HA 0.473 4.825 4.350 0.003 0.000 0.288 512 T C 0.842 175.224 174.700 -0.530 0.000 1.033 512 T CA -0.407 61.609 62.100 -0.139 0.000 1.033 512 T CB 1.893 70.679 68.868 -0.135 0.000 1.079 512 T HN 0.875 nan 8.240 nan 0.000 0.496 513 R N 0.706 120.755 120.500 -0.751 0.000 2.097 513 R HA -0.160 4.182 4.340 0.003 0.000 0.236 513 R C 2.546 178.124 176.300 -1.203 0.000 1.135 513 R CA 1.947 57.171 56.100 -1.460 0.000 0.934 513 R CB -1.138 28.800 30.300 -0.603 0.000 0.846 513 R HN 0.873 nan 8.270 nan 0.000 0.431 514 A N 1.069 123.548 122.820 -0.568 0.000 1.903 514 A HA -0.263 4.059 4.320 0.003 0.000 0.219 514 A C 1.969 179.380 177.584 -0.289 0.000 1.191 514 A CA 2.024 53.856 52.037 -0.342 0.000 0.638 514 A CB -0.623 18.267 19.000 -0.184 0.000 0.823 514 A HN 0.572 nan 8.150 nan 0.000 0.451 515 E N -1.204 118.845 120.200 -0.252 0.000 2.023 515 E HA -0.258 4.093 4.350 0.003 0.000 0.196 515 E C 1.860 178.543 176.600 0.139 0.000 1.003 515 E CA 1.776 58.145 56.400 -0.052 0.000 0.809 515 E CB -0.392 29.253 29.700 -0.092 0.000 0.755 515 E HN 1.046 nan 8.360 nan 0.000 0.449 516 W N 1.475 122.926 121.300 0.253 0.000 2.519 516 W HA 0.034 4.695 4.660 0.001 0.000 0.266 516 W C 1.382 178.005 176.519 0.173 0.000 1.253 516 W CA 0.411 57.938 57.345 0.304 0.000 1.274 516 W CB -0.320 29.340 29.460 0.334 0.000 1.114 516 W HN -0.042 nan 8.180 nan 0.000 0.596 517 E N 0.648 120.804 120.200 -0.072 0.000 2.106 517 E HA -0.285 4.067 4.350 0.003 0.000 0.192 517 E C 2.188 178.829 176.600 0.069 0.000 0.984 517 E CA 1.629 58.042 56.400 0.022 0.000 0.806 517 E CB -0.275 29.341 29.700 -0.141 0.000 0.750 517 E HN 0.563 nan 8.360 nan 0.000 0.458 518 Q N 0.952 120.784 119.800 0.054 0.000 1.993 518 Q HA -0.160 4.182 4.340 0.003 0.000 0.202 518 Q C 0.411 176.448 176.000 0.061 0.000 0.984 518 Q CA 1.222 57.057 55.803 0.055 0.000 0.837 518 Q CB 0.271 29.050 28.738 0.069 0.000 0.902 518 Q HN -0.197 nan 8.270 nan 0.000 0.423 519 K N 0.828 121.291 120.400 0.106 0.000 2.652 519 K HA 0.115 4.436 4.320 0.003 0.000 0.249 519 K C -2.112 174.561 176.600 0.121 0.000 0.986 519 K CA -0.308 56.005 56.287 0.044 0.000 0.867 519 K CB 1.700 34.119 32.500 -0.135 0.000 1.201 519 K HN 0.007 nan 8.250 nan 0.000 0.450 520 D N 3.740 124.243 120.400 0.173 0.000 2.558 520 D HA 0.127 4.769 4.640 0.003 0.000 0.221 520 D C -1.132 175.281 176.300 0.188 0.000 1.143 520 D CA 0.378 54.546 54.000 0.280 0.000 1.010 520 D CB 0.108 41.070 40.800 0.271 0.000 1.068 520 D HN 0.581 nan 8.370 nan 0.000 0.511 521 E N 2.357 122.584 120.200 0.046 0.000 2.506 521 E HA 0.199 4.551 4.350 0.003 0.000 0.308 521 E C -1.680 174.835 176.600 -0.142 0.000 0.931 521 E CA -0.595 55.838 56.400 0.055 0.000 0.800 521 E CB 0.535 30.236 29.700 0.001 0.000 1.292 521 E HN 0.054 nan 8.360 nan 0.000 0.401 522 F N 4.263 124.351 119.950 0.229 0.000 2.518 522 F HA 0.490 5.019 4.527 0.003 0.000 0.323 522 F C -0.012 175.961 175.800 0.288 0.000 1.129 522 F CA -0.836 57.349 58.000 0.308 0.000 0.920 522 F CB 1.267 40.449 39.000 0.304 0.000 1.160 522 F HN 0.296 nan 8.300 nan 0.000 0.440 523 I N 2.375 123.168 120.570 0.371 0.000 2.385 523 I HA 0.194 4.366 4.170 0.003 0.000 0.294 523 I C -0.216 175.880 176.117 -0.035 0.000 0.988 523 I CA -0.613 60.772 61.300 0.142 0.000 1.265 523 I CB 1.456 39.481 38.000 0.041 0.000 1.388 523 I HN 0.627 nan 8.210 nan 0.000 0.480 524 c N 8.007 126.391 118.600 -0.359 0.000 2.206 524 c HA 0.485 5.057 4.570 0.003 0.000 0.324 524 c C 0.447 174.227 174.090 -0.516 0.000 1.120 524 c CA -0.586 55.214 56.329 -0.882 0.000 1.546 524 c CB -0.513 41.388 42.510 -1.016 0.000 2.023 524 c HN 0.877 nan 8.230 nan 0.000 0.448 525 R N 4.222 124.456 120.500 -0.444 0.000 2.368 525 R HA 0.716 5.057 4.340 0.003 0.000 0.302 525 R C -0.460 175.669 176.300 -0.285 0.000 1.002 525 R CA -0.020 55.910 56.100 -0.284 0.000 0.929 525 R CB 1.114 31.301 30.300 -0.188 0.000 1.073 525 R HN 0.820 nan 8.270 nan 0.000 0.464 526 A N 3.962 126.650 122.820 -0.220 0.000 2.318 526 A HA 0.498 4.819 4.320 0.003 0.000 0.317 526 A C -1.138 176.377 177.584 -0.115 0.000 1.159 526 A CA -0.714 51.206 52.037 -0.196 0.000 0.799 526 A CB 1.622 20.482 19.000 -0.235 0.000 1.194 526 A HN 0.507 nan 8.150 nan 0.000 0.479 527 V N 4.695 124.574 119.914 -0.059 0.000 2.350 527 V HA 0.412 4.533 4.120 0.003 0.000 0.276 527 V C -0.059 176.056 176.094 0.035 0.000 1.028 527 V CA -0.218 62.095 62.300 0.022 0.000 0.860 527 V CB 0.737 32.647 31.823 0.144 0.000 0.990 527 V HN 0.945 nan 8.190 nan 0.000 0.453 528 H N 2.949 121.944 119.070 -0.126 0.000 2.961 528 H HA 0.297 4.855 4.556 0.003 0.000 0.371 528 H C 0.617 175.799 175.328 -0.244 0.000 1.190 528 H CA -0.401 55.566 56.048 -0.136 0.000 1.138 528 H CB 2.673 32.328 29.762 -0.178 0.000 1.816 528 H HN 0.736 nan 8.280 nan 0.000 0.551 529 E N 2.471 122.356 120.200 -0.526 0.000 2.106 529 E HA -0.071 4.281 4.350 0.003 0.000 0.192 529 E C 1.262 177.781 176.600 -0.134 0.000 0.984 529 E CA 1.223 57.362 56.400 -0.435 0.000 0.806 529 E CB 0.069 29.678 29.700 -0.152 0.000 0.750 529 E HN 0.584 nan 8.360 nan 0.000 0.458 530 A N 0.561 123.522 122.820 0.235 0.000 2.208 530 A HA 0.294 4.616 4.320 0.003 0.000 0.209 530 A C 1.527 179.153 177.584 0.069 0.000 1.161 530 A CA 0.606 52.748 52.037 0.175 0.000 0.782 530 A CB -0.079 19.072 19.000 0.251 0.000 0.816 530 A HN 0.273 nan 8.150 nan 0.000 0.477 531 A N 0.940 123.785 122.820 0.042 0.000 3.063 531 A HA 0.510 4.831 4.320 0.003 0.000 0.263 531 A C 0.519 178.059 177.584 -0.072 0.000 1.736 531 A CA -0.164 51.853 52.037 -0.032 0.000 1.408 531 A CB -0.846 18.125 19.000 -0.048 0.000 1.108 531 A HN 0.240 nan 8.150 nan 0.000 0.621 532 S N 1.739 117.405 115.700 -0.057 0.000 2.584 532 S HA 0.323 4.795 4.470 0.003 0.000 0.270 532 S C -0.849 173.722 174.600 -0.049 0.000 1.346 532 S CA -0.382 57.782 58.200 -0.060 0.000 1.018 532 S CB 0.547 63.725 63.200 -0.037 0.000 0.899 532 S HN 0.677 nan 8.310 nan 0.000 0.542 533 P HA 0.124 nan 4.420 nan 0.000 0.257 533 P C 0.572 177.837 177.300 -0.058 0.000 1.241 533 P CA 0.203 63.276 63.100 -0.045 0.000 0.816 533 P CB 0.102 31.786 31.700 -0.026 0.000 1.150 534 S N -1.047 114.616 115.700 -0.062 0.000 2.556 534 S HA 0.040 4.511 4.470 0.003 0.000 0.216 534 S C 0.696 175.242 174.600 -0.090 0.000 0.970 534 S CA -0.255 57.911 58.200 -0.056 0.000 0.912 534 S CB -0.496 62.682 63.200 -0.037 0.000 0.790 534 S HN -0.050 nan 8.310 nan 0.000 0.504 535 Q N 0.001 119.706 119.800 -0.158 0.000 2.480 535 Q HA -0.136 4.205 4.340 0.003 0.000 0.265 535 Q C -0.563 175.359 176.000 -0.130 0.000 1.072 535 Q CA 1.350 56.999 55.803 -0.256 0.000 1.018 535 Q CB -3.094 25.346 28.738 -0.496 0.000 1.433 535 Q HN 0.635 nan 8.270 nan 0.000 0.513 536 T N -0.445 114.058 114.554 -0.085 0.000 2.916 536 T HA 0.724 5.075 4.350 0.003 0.000 0.298 536 T C -0.607 174.047 174.700 -0.078 0.000 1.031 536 T CA -0.448 61.615 62.100 -0.062 0.000 0.993 536 T CB 2.520 71.366 68.868 -0.037 0.000 1.045 536 T HN 0.002 nan 8.240 nan 0.000 0.454 537 V N 3.846 123.701 119.914 -0.098 0.000 2.851 537 V HA 0.702 4.824 4.120 0.003 0.000 0.307 537 V C -0.969 175.036 176.094 -0.149 0.000 1.129 537 V CA -0.910 61.317 62.300 -0.121 0.000 0.932 537 V CB 2.064 33.806 31.823 -0.136 0.000 1.024 537 V HN 0.978 nan 8.190 nan 0.000 0.426 538 Q N 3.110 122.819 119.800 -0.152 0.000 2.482 538 Q HA 0.896 5.238 4.340 0.003 0.000 0.286 538 Q C -1.398 174.500 176.000 -0.170 0.000 1.007 538 Q CA -1.217 54.484 55.803 -0.171 0.000 0.801 538 Q CB 3.124 31.780 28.738 -0.136 0.000 1.455 538 Q HN 0.537 nan 8.270 nan 0.000 0.398 539 R N 0.674 121.064 120.500 -0.184 0.000 2.621 539 R HA 0.796 5.137 4.340 0.003 0.000 0.284 539 R C -1.840 174.405 176.300 -0.091 0.000 0.998 539 R CA 0.044 56.050 56.100 -0.156 0.000 0.895 539 R CB 2.312 32.484 30.300 -0.215 0.000 1.195 539 R HN 0.860 nan 8.270 nan 0.000 0.450 540 A N 2.739 125.535 122.820 -0.039 0.000 2.303 540 A HA 0.746 5.068 4.320 0.003 0.000 0.317 540 A C -1.039 176.585 177.584 0.067 0.000 1.149 540 A CA -0.578 51.483 52.037 0.039 0.000 0.822 540 A CB 1.477 20.498 19.000 0.035 0.000 1.131 540 A HN 0.580 nan 8.150 nan 0.000 0.493 541 V N 1.271 121.285 119.914 0.167 0.000 2.888 541 V HA 0.671 4.793 4.120 0.003 0.000 0.309 541 V C -0.477 175.762 176.094 0.240 0.000 1.114 541 V CA -0.301 62.098 62.300 0.165 0.000 0.940 541 V CB 2.530 34.454 31.823 0.167 0.000 1.021 541 V HN 0.974 nan 8.190 nan 0.000 0.426 542 S N 3.714 119.513 115.700 0.166 0.000 2.472 542 S HA 0.450 4.921 4.470 0.003 0.000 0.303 542 S C 0.722 175.373 174.600 0.084 0.000 1.099 542 S CA -0.463 57.842 58.200 0.175 0.000 1.077 542 S CB 1.834 65.103 63.200 0.115 0.000 1.031 542 S HN 0.643 nan 8.310 nan 0.000 0.487 543 V N 2.639 122.580 119.914 0.046 0.000 2.427 543 V HA -0.087 4.035 4.120 0.003 0.000 0.248 543 V C 0.821 176.796 176.094 -0.200 0.000 1.051 543 V CA 1.506 63.690 62.300 -0.192 0.000 1.048 543 V CB -0.558 30.950 31.823 -0.526 0.000 0.666 543 V HN 0.635 nan 8.190 nan 0.000 0.456 544 N N 0.000 118.629 118.700 -0.118 0.000 1.763 544 N HA 0.000 4.742 4.740 0.003 0.000 0.220 544 N CA 0.000 53.005 53.050 -0.075 0.000 0.885 544 N CB 0.000 38.449 38.487 -0.063 0.000 1.341 544 N HN 0.000 nan 8.380 nan 0.000 0.667