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 3ksa_1_D DATA FIRST_RESID 415 DATA SEQUENCE KLTPAQSKNP AKNELYLVEG DSAGGSAKQG RDRKFQAILP LRGKVINTAK DATA SEQUENCE AKMADILKNE EINTMIYTIG AGVXXDFSIE XANYDKIIIM TDADTDGAHI DATA SEQUENCE QTLLLTFFYR YMRPLVEAGH VYIALPPLYK MSKXXXXXEE VAYAWTDGEL DATA SEQUENCE EELRKQFGKG ATLQRYKGLG EMNADQLWET TMNPETRTLI RVTIEDLARA DATA SEQUENCE ERRVNVLMGD KVEPRRKWIE DNVKFT 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 415 K HA 0.000 nan 4.320 nan 0.000 0.191 415 K C 0.000 176.611 176.600 0.018 0.000 0.988 415 K CA 0.000 56.296 56.287 0.015 0.000 0.838 415 K CB 0.000 32.507 32.500 0.012 0.000 1.064 416 L N -0.315 120.926 121.223 0.029 0.000 2.303 416 L HA 0.947 5.287 4.340 0.000 0.000 0.266 416 L C -0.134 176.759 176.870 0.039 0.000 1.011 416 L CA -0.203 54.659 54.840 0.037 0.000 0.818 416 L CB 2.777 44.869 42.059 0.055 0.000 1.326 416 L HN 0.623 nan 8.230 nan 0.000 0.435 417 T N 3.521 118.101 114.554 0.043 0.000 3.042 417 T HA 0.502 4.852 4.350 0.000 0.000 0.356 417 T C -2.591 172.149 174.700 0.067 0.000 1.233 417 T CA -0.908 61.217 62.100 0.042 0.000 1.038 417 T CB 0.784 69.668 68.868 0.025 0.000 1.089 417 T HN 0.490 nan 8.240 nan 0.000 0.531 418 P HA 0.539 nan 4.420 nan 0.000 0.278 418 P C -0.707 176.651 177.300 0.096 0.000 1.258 418 P CA -0.687 62.481 63.100 0.113 0.000 0.811 418 P CB 0.639 32.398 31.700 0.098 0.000 1.063 419 A N 0.979 123.869 122.820 0.117 0.000 2.304 419 A HA 0.179 4.499 4.320 0.000 0.000 0.271 419 A C 1.458 179.085 177.584 0.073 0.000 1.091 419 A CA 0.014 52.112 52.037 0.101 0.000 0.812 419 A CB -0.063 19.018 19.000 0.134 0.000 1.056 419 A HN 0.500 nan 8.150 nan 0.000 0.489 420 Q N 1.191 121.033 119.800 0.070 0.000 1.948 420 Q HA -0.032 4.308 4.340 0.000 0.000 0.205 420 Q C 1.465 177.488 176.000 0.039 0.000 0.992 420 Q CA 2.259 58.091 55.803 0.048 0.000 0.849 420 Q CB -0.610 28.155 28.738 0.045 0.000 0.918 420 Q HN 1.040 nan 8.270 nan 0.000 0.421 421 S N -0.363 115.365 115.700 0.047 0.000 2.564 421 S HA 0.522 4.992 4.470 0.000 0.000 0.278 421 S C -0.104 174.502 174.600 0.010 0.000 1.333 421 S CA 0.193 58.409 58.200 0.027 0.000 1.048 421 S CB 0.127 63.346 63.200 0.031 0.000 0.900 421 S HN 0.346 nan 8.310 nan 0.000 0.505 422 K N 2.044 122.435 120.400 -0.016 0.000 2.296 422 K HA 0.528 4.848 4.320 0.000 0.000 0.257 422 K C -0.439 176.126 176.600 -0.058 0.000 1.088 422 K CA -0.674 55.580 56.287 -0.055 0.000 0.980 422 K CB -0.177 32.291 32.500 -0.055 0.000 1.430 422 K HN 0.808 nan 8.250 nan 0.000 0.441 423 N N 2.792 121.454 118.700 -0.064 0.000 2.690 423 N HA 0.292 5.032 4.740 0.000 0.000 0.255 423 N C -2.548 172.928 175.510 -0.056 0.000 1.195 423 N CA -2.165 50.860 53.050 -0.043 0.000 0.790 423 N CB 2.076 40.557 38.487 -0.011 0.000 1.216 423 N HN 0.105 nan 8.380 nan 0.000 0.528 424 P HA 0.030 nan 4.420 nan 0.000 0.240 424 P C 0.458 177.752 177.300 -0.009 0.000 1.186 424 P CA 0.640 63.696 63.100 -0.073 0.000 0.755 424 P CB 0.212 31.873 31.700 -0.065 0.000 0.870 425 A N -0.455 122.364 122.820 -0.002 0.000 1.924 425 A HA 0.041 4.361 4.320 0.000 0.000 0.211 425 A C 1.274 178.873 177.584 0.024 0.000 1.198 425 A CA 0.709 52.755 52.037 0.014 0.000 0.657 425 A CB -0.048 18.954 19.000 0.004 0.000 0.852 425 A HN 0.091 nan 8.150 nan 0.000 0.454 426 K N 0.100 120.526 120.400 0.043 0.000 2.814 426 K HA 0.465 4.785 4.320 0.000 0.000 0.205 426 K C -1.189 175.543 176.600 0.220 0.000 1.093 426 K CA 0.502 56.849 56.287 0.099 0.000 1.035 426 K CB -0.012 32.514 32.500 0.044 0.000 1.220 426 K HN 0.443 nan 8.250 nan 0.000 0.576 427 N N 2.509 121.325 118.700 0.193 0.000 2.371 427 N HA 0.301 5.041 4.740 0.000 0.000 0.280 427 N C -1.534 174.100 175.510 0.207 0.000 1.084 427 N CA -0.788 52.400 53.050 0.230 0.000 0.892 427 N CB 1.440 40.001 38.487 0.123 0.000 1.653 427 N HN 0.466 nan 8.380 nan 0.000 0.480 428 E N 0.615 120.877 120.200 0.104 0.000 2.195 428 E HA 0.540 4.890 4.350 0.000 0.000 0.271 428 E C -0.962 175.595 176.600 -0.073 0.000 0.923 428 E CA -0.717 55.642 56.400 -0.069 0.000 0.790 428 E CB 2.850 32.337 29.700 -0.355 0.000 1.155 428 E HN 0.519 nan 8.360 nan 0.000 0.402 429 L N 3.793 124.823 121.223 -0.322 0.000 2.298 429 L HA 0.395 4.735 4.340 0.000 0.000 0.284 429 L C -1.557 175.113 176.870 -0.332 0.000 1.013 429 L CA -0.744 53.823 54.840 -0.454 0.000 0.824 429 L CB 0.459 41.961 42.059 -0.928 0.000 1.221 429 L HN 0.656 nan 8.230 nan 0.000 0.418 430 Y N 5.249 125.475 120.300 -0.122 0.000 2.353 430 Y HA 0.384 4.934 4.550 0.000 0.000 0.340 430 Y C -0.023 175.850 175.900 -0.044 0.000 0.972 430 Y CA -0.263 57.798 58.100 -0.064 0.000 1.157 430 Y CB 1.491 39.919 38.460 -0.053 0.000 1.157 430 Y HN 0.415 nan 8.280 nan 0.000 0.495 431 L N 4.869 126.159 121.223 0.113 0.000 2.275 431 L HA 0.655 4.995 4.340 0.000 0.000 0.288 431 L C -0.571 176.345 176.870 0.077 0.000 1.046 431 L CA -0.725 54.160 54.840 0.074 0.000 0.805 431 L CB 1.100 43.204 42.059 0.075 0.000 1.193 431 L HN 0.346 nan 8.230 nan 0.000 0.426 432 V N 2.371 122.311 119.914 0.043 0.000 3.102 432 V HA 0.195 4.315 4.120 0.000 0.000 0.312 432 V C 0.561 176.655 176.094 -0.000 0.000 1.135 432 V CA -0.496 61.821 62.300 0.028 0.000 1.022 432 V CB 2.424 34.260 31.823 0.022 0.000 1.056 432 V HN 0.821 nan 8.190 nan 0.000 0.436 433 E N 0.442 120.638 120.200 -0.006 0.000 2.442 433 E HA 0.336 4.686 4.350 0.000 0.000 0.195 433 E C 0.486 177.072 176.600 -0.024 0.000 1.030 433 E CA 0.756 57.144 56.400 -0.020 0.000 0.869 433 E CB 0.664 30.355 29.700 -0.015 0.000 0.857 433 E HN 0.881 nan 8.360 nan 0.000 0.505 434 G N -0.622 108.167 108.800 -0.019 0.000 2.349 434 G HA2 -0.032 3.928 3.960 0.000 0.000 0.294 434 G HA3 -0.032 3.928 3.960 0.000 0.000 0.294 434 G C -0.502 174.388 174.900 -0.017 0.000 1.380 434 G CA -0.433 44.655 45.100 -0.020 0.000 0.811 434 G HN -0.053 nan 8.290 nan 0.000 0.519 435 D N -0.048 120.342 120.400 -0.016 0.000 2.117 435 D HA -0.087 4.553 4.640 0.000 0.000 0.198 435 D C 2.880 179.170 176.300 -0.017 0.000 0.982 435 D CA 1.732 55.723 54.000 -0.015 0.000 0.828 435 D CB -0.095 40.697 40.800 -0.013 0.000 0.967 435 D HN 0.551 nan 8.370 nan 0.000 0.464 436 S N 1.371 117.061 115.700 -0.017 0.000 2.359 436 S HA -0.100 4.371 4.470 0.000 0.000 0.224 436 S C 2.173 176.758 174.600 -0.025 0.000 1.035 436 S CA 2.026 60.215 58.200 -0.019 0.000 1.018 436 S CB -0.365 62.825 63.200 -0.016 0.000 0.876 436 S HN 0.213 nan 8.310 nan 0.000 0.448 437 A N 0.989 123.793 122.820 -0.025 0.000 1.930 437 A HA 0.272 4.593 4.320 0.000 0.000 0.217 437 A C 2.533 180.096 177.584 -0.035 0.000 1.175 437 A CA 1.740 53.757 52.037 -0.033 0.000 0.627 437 A CB -1.327 17.657 19.000 -0.026 0.000 0.815 437 A HN 0.729 nan 8.150 nan 0.000 0.443 438 G N -0.301 108.484 108.800 -0.026 0.000 2.469 438 G HA2 -0.057 3.903 3.960 0.000 0.000 0.219 438 G HA3 -0.057 3.903 3.960 0.000 0.000 0.219 438 G C 1.530 176.412 174.900 -0.031 0.000 1.150 438 G CA 1.352 46.438 45.100 -0.024 0.000 0.763 438 G HN 0.699 nan 8.290 nan 0.000 0.561 439 G N 0.635 109.417 108.800 -0.030 0.000 2.459 439 G HA2 -0.187 3.773 3.960 0.000 0.000 0.217 439 G HA3 -0.187 3.773 3.960 0.000 0.000 0.217 439 G C 2.149 177.023 174.900 -0.043 0.000 1.183 439 G CA 1.482 46.562 45.100 -0.032 0.000 0.776 439 G HN 0.420 nan 8.290 nan 0.000 0.552 440 S N 1.073 116.743 115.700 -0.049 0.000 2.359 440 S HA -0.095 4.375 4.470 0.000 0.000 0.224 440 S C 2.786 177.345 174.600 -0.068 0.000 1.035 440 S CA 1.431 59.594 58.200 -0.061 0.000 1.018 440 S CB -0.491 62.664 63.200 -0.075 0.000 0.876 440 S HN 0.635 nan 8.310 nan 0.000 0.448 441 A N 1.813 124.588 122.820 -0.076 0.000 1.845 441 A HA -0.106 4.214 4.320 0.000 0.000 0.215 441 A C 2.288 179.819 177.584 -0.089 0.000 1.195 441 A CA 2.531 54.505 52.037 -0.105 0.000 0.616 441 A CB -1.437 17.498 19.000 -0.108 0.000 0.832 441 A HN 0.531 nan 8.150 nan 0.000 0.443 442 K N -0.578 119.785 120.400 -0.062 0.000 2.074 442 K HA -0.263 4.057 4.320 0.000 0.000 0.209 442 K C 2.045 178.608 176.600 -0.061 0.000 1.048 442 K CA 2.261 58.518 56.287 -0.050 0.000 0.926 442 K CB -0.941 31.540 32.500 -0.032 0.000 0.713 442 K HN 0.779 nan 8.250 nan 0.000 0.444 443 Q N -0.747 119.017 119.800 -0.060 0.000 1.967 443 Q HA 0.031 4.371 4.340 0.000 0.000 0.202 443 Q C 1.615 177.561 176.000 -0.090 0.000 0.985 443 Q CA 1.007 56.770 55.803 -0.067 0.000 0.839 443 Q CB -0.286 28.419 28.738 -0.054 0.000 0.906 443 Q HN 0.615 nan 8.270 nan 0.000 0.423 444 G N 1.079 109.837 108.800 -0.069 0.000 2.394 444 G HA2 0.360 4.320 3.960 0.000 0.000 0.298 444 G HA3 0.360 4.320 3.960 0.000 0.000 0.298 444 G C -0.582 174.296 174.900 -0.036 0.000 1.087 444 G CA -0.268 44.798 45.100 -0.057 0.000 1.035 444 G HN 0.096 nan 8.290 nan 0.000 0.420 445 R N 2.400 122.776 120.500 -0.207 0.000 3.466 445 R HA 0.018 4.358 4.340 0.000 0.000 0.262 445 R C -2.658 173.461 176.300 -0.301 0.000 0.997 445 R CA -0.730 55.285 56.100 -0.141 0.000 0.978 445 R CB 0.974 31.221 30.300 -0.087 0.000 1.256 445 R HN 0.441 nan 8.270 nan 0.000 0.536 446 D N 3.629 123.931 120.400 -0.164 0.000 2.428 446 D HA 0.160 4.800 4.640 0.000 0.000 0.221 446 D C 1.040 177.382 176.300 0.070 0.000 1.123 446 D CA -0.449 53.526 54.000 -0.043 0.000 0.869 446 D CB 0.877 41.840 40.800 0.273 0.000 1.032 446 D HN 0.531 nan 8.370 nan 0.000 0.506 447 R N 1.997 122.512 120.500 0.025 0.000 2.357 447 R HA -0.049 4.291 4.340 0.000 0.000 0.202 447 R C 1.717 178.087 176.300 0.118 0.000 1.047 447 R CA 0.691 56.820 56.100 0.050 0.000 1.034 447 R CB -0.535 29.773 30.300 0.013 0.000 0.875 447 R HN 0.228 nan 8.270 nan 0.000 0.473 448 K N 2.050 122.572 120.400 0.203 0.000 2.025 448 K HA -0.088 4.232 4.320 0.000 0.000 0.207 448 K C 1.066 177.878 176.600 0.353 0.000 1.049 448 K CA 1.508 57.935 56.287 0.234 0.000 0.933 448 K CB -0.622 31.994 32.500 0.193 0.000 0.714 448 K HN 0.565 nan 8.250 nan 0.000 0.438 449 F N -0.257 119.736 119.950 0.073 0.000 2.541 449 F HA 0.556 5.083 4.527 0.000 0.000 0.368 449 F C -0.811 175.079 175.800 0.151 0.000 1.530 449 F CA -1.429 56.625 58.000 0.091 0.000 1.102 449 F CB -0.342 38.701 39.000 0.071 0.000 1.382 449 F HN 0.108 nan 8.300 nan 0.000 0.541 450 Q N 1.827 121.590 119.800 -0.063 0.000 2.275 450 Q HA 0.781 5.121 4.340 0.000 0.000 0.258 450 Q C -1.191 174.869 176.000 0.099 0.000 0.960 450 Q CA -0.686 55.090 55.803 -0.046 0.000 0.801 450 Q CB 2.703 31.378 28.738 -0.106 0.000 1.302 450 Q HN 0.594 nan 8.270 nan 0.000 0.433 451 A N 3.141 126.062 122.820 0.169 0.000 2.337 451 A HA 0.908 5.229 4.320 0.000 0.000 0.331 451 A C -0.890 176.774 177.584 0.133 0.000 1.137 451 A CA -0.506 51.627 52.037 0.161 0.000 0.807 451 A CB 0.933 20.089 19.000 0.261 0.000 1.250 451 A HN 0.707 nan 8.150 nan 0.000 0.468 452 I N 1.748 122.370 120.570 0.088 0.000 2.534 452 I HA 0.333 4.503 4.170 0.000 0.000 0.288 452 I C -1.132 175.010 176.117 0.041 0.000 1.077 452 I CA -0.294 61.049 61.300 0.072 0.000 1.051 452 I CB 1.905 39.929 38.000 0.039 0.000 1.234 452 I HN 0.475 nan 8.210 nan 0.000 0.425 453 L N 8.837 130.079 121.223 0.032 0.000 2.415 453 L HA 0.621 4.961 4.340 0.000 0.000 0.268 453 L C -2.746 174.130 176.870 0.010 0.000 0.984 453 L CA -1.609 53.240 54.840 0.015 0.000 0.853 453 L CB 2.228 44.286 42.059 -0.002 0.000 1.215 453 L HN 0.247 nan 8.230 nan 0.000 0.419 454 P HA 0.377 nan 4.420 nan 0.000 0.279 454 P C -0.851 176.437 177.300 -0.020 0.000 1.239 454 P CA -0.191 62.904 63.100 -0.007 0.000 0.789 454 P CB 1.108 32.803 31.700 -0.009 0.000 0.933 455 L N 1.133 122.338 121.223 -0.031 0.000 2.322 455 L HA 0.778 5.118 4.340 0.000 0.000 0.269 455 L C 1.158 177.998 176.870 -0.048 0.000 1.012 455 L CA -1.230 53.579 54.840 -0.051 0.000 0.815 455 L CB 1.342 43.358 42.059 -0.071 0.000 1.295 455 L HN 0.155 nan 8.230 nan 0.000 0.438 456 R N 1.734 122.200 120.500 -0.056 0.000 3.235 456 R HA 0.579 4.919 4.340 0.000 0.000 0.232 456 R C 0.625 176.891 176.300 -0.056 0.000 1.475 456 R CA 0.193 56.264 56.100 -0.049 0.000 1.405 456 R CB -0.673 29.600 30.300 -0.044 0.000 1.266 456 R HN 1.012 nan 8.270 nan 0.000 0.650 457 G N 1.314 110.082 108.800 -0.053 0.000 2.539 457 G HA2 -0.274 3.686 3.960 0.000 0.000 0.256 457 G HA3 -0.274 3.686 3.960 0.000 0.000 0.256 457 G C -0.178 174.671 174.900 -0.084 0.000 1.233 457 G CA 0.006 45.073 45.100 -0.056 0.000 0.936 457 G HN 0.829 nan 8.290 nan 0.000 0.571 458 K N 0.159 120.505 120.400 -0.090 0.000 2.472 458 K HA 0.320 4.640 4.320 0.000 0.000 0.280 458 K C 0.532 177.039 176.600 -0.155 0.000 1.028 458 K CA -0.064 56.139 56.287 -0.141 0.000 1.045 458 K CB 0.800 33.223 32.500 -0.128 0.000 0.902 458 K HN 0.452 nan 8.250 nan 0.000 0.478 459 V N 5.096 124.890 119.914 -0.199 0.000 2.686 459 V HA 0.137 4.258 4.120 0.000 0.000 0.295 459 V C 0.676 176.650 176.094 -0.200 0.000 1.057 459 V CA -0.786 61.389 62.300 -0.209 0.000 1.012 459 V CB 0.883 32.556 31.823 -0.251 0.000 1.006 459 V HN 0.552 nan 8.190 nan 0.000 0.477 460 I N 3.079 123.534 120.570 -0.192 0.000 2.826 460 I HA -0.045 4.125 4.170 0.000 0.000 0.295 460 I C 0.944 176.976 176.117 -0.142 0.000 1.213 460 I CA 0.311 61.519 61.300 -0.153 0.000 1.436 460 I CB -0.227 37.676 38.000 -0.161 0.000 1.348 460 I HN 0.574 nan 8.210 nan 0.000 0.570 461 N N 5.669 124.315 118.700 -0.089 0.000 2.406 461 N HA -0.032 4.708 4.740 0.000 0.000 0.274 461 N C 1.144 176.635 175.510 -0.032 0.000 1.249 461 N CA 0.141 53.159 53.050 -0.053 0.000 0.951 461 N CB 0.703 39.180 38.487 -0.016 0.000 1.241 461 N HN 0.763 nan 8.380 nan 0.000 0.485 462 T N 0.236 114.771 114.554 -0.031 0.000 3.163 462 T HA 0.068 4.418 4.350 0.000 0.000 0.260 462 T C 1.099 175.852 174.700 0.088 0.000 1.156 462 T CA 0.635 62.733 62.100 -0.003 0.000 1.072 462 T CB 0.078 68.937 68.868 -0.016 0.000 0.937 462 T HN 0.392 nan 8.240 nan 0.000 0.528 463 A N 0.024 122.886 122.820 0.071 0.000 2.503 463 A HA 0.518 4.839 4.320 0.000 0.000 0.263 463 A C 1.723 179.341 177.584 0.055 0.000 1.258 463 A CA -0.357 51.732 52.037 0.087 0.000 0.936 463 A CB 0.076 19.123 19.000 0.078 0.000 1.070 463 A HN 0.399 nan 8.150 nan 0.000 0.522 464 K N -1.222 119.203 120.400 0.041 0.000 2.502 464 K HA 0.475 4.795 4.320 0.000 0.000 0.211 464 K C 0.514 177.131 176.600 0.028 0.000 1.259 464 K CA 0.685 56.990 56.287 0.029 0.000 0.983 464 K CB 0.739 33.250 32.500 0.018 0.000 1.054 464 K HN 0.386 nan 8.250 nan 0.000 0.572 465 A N 0.933 123.773 122.820 0.032 0.000 2.282 465 A HA 0.684 5.004 4.320 0.000 0.000 0.324 465 A C 0.065 177.681 177.584 0.053 0.000 1.119 465 A CA -0.326 51.729 52.037 0.030 0.000 0.880 465 A CB 1.131 20.139 19.000 0.013 0.000 1.294 465 A HN 0.182 nan 8.150 nan 0.000 0.493 466 K N -0.762 119.667 120.400 0.049 0.000 2.976 466 K HA 0.559 4.879 4.320 0.000 0.000 0.335 466 K C 1.030 177.687 176.600 0.094 0.000 0.990 466 K CA 0.969 57.294 56.287 0.062 0.000 1.231 466 K CB -0.472 32.053 32.500 0.043 0.000 1.331 466 K HN 0.803 nan 8.250 nan 0.000 0.556 467 M N -0.596 119.057 119.600 0.088 0.000 2.398 467 M HA 0.279 4.759 4.480 0.000 0.000 0.261 467 M C 2.322 178.676 176.300 0.090 0.000 1.125 467 M CA 1.843 57.215 55.300 0.119 0.000 1.183 467 M CB -0.240 32.414 32.600 0.089 0.000 1.322 467 M HN 0.722 nan 8.290 nan 0.000 0.467 468 A N 0.440 123.295 122.820 0.058 0.000 1.877 468 A HA -0.106 4.214 4.320 0.000 0.000 0.216 468 A C 2.009 179.611 177.584 0.030 0.000 1.186 468 A CA 2.697 54.759 52.037 0.042 0.000 0.620 468 A CB -2.036 16.982 19.000 0.030 0.000 0.822 468 A HN 0.624 nan 8.150 nan 0.000 0.443 469 D N 0.062 120.477 120.400 0.026 0.000 2.116 469 D HA -0.176 4.464 4.640 0.000 0.000 0.193 469 D C 1.877 178.176 176.300 -0.002 0.000 0.998 469 D CA 1.773 55.779 54.000 0.010 0.000 0.836 469 D CB -0.544 40.261 40.800 0.010 0.000 0.951 469 D HN 0.495 nan 8.370 nan 0.000 0.449 470 I N -0.029 120.547 120.570 0.011 0.000 2.072 470 I HA -0.175 3.995 4.170 0.000 0.000 0.235 470 I C 2.894 178.999 176.117 -0.021 0.000 1.058 470 I CA 1.032 62.321 61.300 -0.018 0.000 1.320 470 I CB -0.437 37.573 38.000 0.017 0.000 1.047 470 I HN 0.232 nan 8.210 nan 0.000 0.397 471 L N 0.981 122.224 121.223 0.033 0.000 2.187 471 L HA -0.239 4.101 4.340 0.000 0.000 0.213 471 L C 2.971 179.848 176.870 0.012 0.000 1.100 471 L CA 1.693 56.556 54.840 0.039 0.000 0.765 471 L CB -1.126 40.982 42.059 0.080 0.000 0.904 471 L HN 0.334 nan 8.230 nan 0.000 0.437 472 K N 0.466 120.870 120.400 0.006 0.000 2.365 472 K HA -0.035 4.285 4.320 0.000 0.000 0.199 472 K C 0.932 177.518 176.600 -0.022 0.000 1.045 472 K CA 1.123 57.408 56.287 -0.003 0.000 0.962 472 K CB -1.824 30.676 32.500 0.001 0.000 0.759 472 K HN 0.604 nan 8.250 nan 0.000 0.469 473 N N 1.695 120.369 118.700 -0.043 0.000 2.458 473 N HA 0.192 4.933 4.740 0.000 0.000 0.270 473 N C 0.899 176.365 175.510 -0.074 0.000 1.102 473 N CA 0.162 53.174 53.050 -0.065 0.000 0.967 473 N CB 0.144 38.576 38.487 -0.092 0.000 1.078 473 N HN 0.616 nan 8.380 nan 0.000 0.471 474 E N 0.668 120.832 120.200 -0.060 0.000 2.070 474 E HA -0.276 4.074 4.350 0.000 0.000 0.197 474 E C 2.539 179.095 176.600 -0.073 0.000 1.004 474 E CA 1.975 58.344 56.400 -0.052 0.000 0.805 474 E CB -0.003 29.673 29.700 -0.040 0.000 0.744 474 E HN 0.896 nan 8.360 nan 0.000 0.451 475 E N 1.285 121.424 120.200 -0.102 0.000 2.077 475 E HA -0.176 4.174 4.350 0.000 0.000 0.193 475 E C 1.906 178.397 176.600 -0.182 0.000 0.989 475 E CA 1.297 57.620 56.400 -0.127 0.000 0.800 475 E CB -0.609 29.006 29.700 -0.142 0.000 0.746 475 E HN 0.081 nan 8.360 nan 0.000 0.452 476 I N 1.967 122.382 120.570 -0.259 0.000 2.179 476 I HA -0.255 3.915 4.170 0.000 0.000 0.242 476 I C 2.826 178.839 176.117 -0.172 0.000 1.088 476 I CA 1.755 62.824 61.300 -0.383 0.000 1.357 476 I CB -1.752 35.940 38.000 -0.512 0.000 1.051 476 I HN 0.580 nan 8.210 nan 0.000 0.409 477 N N 0.959 119.605 118.700 -0.091 0.000 2.069 477 N HA -0.228 4.512 4.740 0.000 0.000 0.191 477 N C 1.880 177.397 175.510 0.013 0.000 1.031 477 N CA 2.607 55.650 53.050 -0.011 0.000 0.852 477 N CB -1.339 37.147 38.487 -0.002 0.000 1.018 477 N HN 0.614 nan 8.380 nan 0.000 0.423 478 T N -2.046 112.503 114.554 -0.009 0.000 2.720 478 T HA -0.151 4.200 4.350 0.000 0.000 0.268 478 T C 2.136 176.859 174.700 0.038 0.000 1.037 478 T CA 1.694 63.801 62.100 0.013 0.000 1.144 478 T CB -0.377 68.488 68.868 -0.004 0.000 0.864 478 T HN 0.497 nan 8.240 nan 0.000 0.444 479 M N 0.750 120.366 119.600 0.026 0.000 2.065 479 M HA 0.016 4.496 4.480 0.000 0.000 0.259 479 M C 2.391 178.789 176.300 0.163 0.000 1.069 479 M CA 1.876 57.231 55.300 0.091 0.000 1.110 479 M CB -0.527 32.128 32.600 0.091 0.000 1.328 479 M HN 0.253 nan 8.290 nan 0.000 0.405 480 I N -0.828 119.849 120.570 0.178 0.000 2.151 480 I HA -0.358 3.812 4.170 0.000 0.000 0.243 480 I C 2.971 179.193 176.117 0.175 0.000 1.080 480 I CA 2.273 63.708 61.300 0.226 0.000 1.339 480 I CB -1.643 36.489 38.000 0.221 0.000 1.039 480 I HN 0.473 nan 8.210 nan 0.000 0.409 481 Y N 1.645 122.021 120.300 0.127 0.000 2.070 481 Y HA -0.332 4.218 4.550 0.000 0.000 0.280 481 Y C 3.066 179.043 175.900 0.127 0.000 1.148 481 Y CA 2.487 60.652 58.100 0.109 0.000 1.125 481 Y CB -1.781 36.727 38.460 0.079 0.000 0.975 481 Y HN 0.441 nan 8.280 nan 0.000 0.492 482 T N -1.886 112.747 114.554 0.132 0.000 3.051 482 T HA -0.063 4.287 4.350 0.000 0.000 0.269 482 T C 1.623 176.485 174.700 0.270 0.000 1.127 482 T CA 1.517 63.720 62.100 0.172 0.000 1.107 482 T CB -0.703 68.245 68.868 0.134 0.000 0.898 482 T HN 0.641 nan 8.240 nan 0.000 0.517 483 I N 0.155 120.862 120.570 0.229 0.000 3.035 483 I HA 0.331 4.501 4.170 0.000 0.000 0.271 483 I C 2.170 178.424 176.117 0.229 0.000 1.190 483 I CA 0.670 62.135 61.300 0.275 0.000 1.472 483 I CB -0.208 37.925 38.000 0.222 0.000 1.116 483 I HN 0.607 nan 8.210 nan 0.000 0.443 484 G N 0.963 109.864 108.800 0.167 0.000 3.597 484 G HA2 -0.381 3.579 3.960 0.000 0.000 0.256 484 G HA3 -0.381 3.579 3.960 0.000 0.000 0.256 484 G C 1.191 176.135 174.900 0.074 0.000 1.792 484 G CA 0.288 45.446 45.100 0.097 0.000 1.219 484 G HN 0.404 nan 8.290 nan 0.000 0.577 485 A N 0.047 122.860 122.820 -0.011 0.000 1.792 485 A HA 0.235 4.555 4.320 0.000 0.000 0.277 485 A C 2.712 180.315 177.584 0.031 0.000 2.778 485 A CA 3.787 55.730 52.037 -0.157 0.000 0.839 485 A CB -1.201 17.450 19.000 -0.582 0.000 0.828 485 A HN 3.148 nan 8.150 nan 0.000 0.533 486 G N -3.887 105.058 108.800 0.241 0.000 2.612 486 G HA2 0.308 4.268 3.960 0.000 0.000 0.686 486 G HA3 0.308 4.268 3.960 0.000 0.000 0.686 486 G C 0.076 175.223 174.900 0.412 0.000 1.274 486 G CA 0.154 45.414 45.100 0.267 0.000 0.849 486 G HN 2.042 nan 8.290 nan 0.000 0.595 491 F N 1.512 121.445 119.950 -0.028 0.000 1.991 491 F HA 0.238 4.765 4.527 0.000 0.000 0.298 491 F C 1.995 177.785 175.800 -0.017 0.000 1.225 491 F CA 3.980 61.967 58.000 -0.022 0.000 1.187 491 F CB -0.509 38.462 39.000 -0.048 0.000 0.954 491 F HN 1.628 nan 8.300 nan 0.000 0.510 492 S N -0.930 114.662 115.700 -0.182 0.000 3.860 492 S HA -0.074 4.396 4.470 0.000 0.000 0.712 492 S C -0.398 173.765 174.600 -0.727 0.000 1.287 492 S CA 0.544 58.547 58.200 -0.329 0.000 1.330 492 S CB -1.465 61.625 63.200 -0.184 0.000 0.442 492 S HN 0.545 nan 8.310 nan 0.000 0.798 493 I N -0.454 119.838 120.570 -0.464 0.000 4.462 493 I HA 0.734 4.904 4.170 0.000 0.000 0.204 493 I C 0.984 176.956 176.117 -0.242 0.000 0.796 493 I CA -0.247 60.773 61.300 -0.466 0.000 1.812 493 I CB 0.011 37.793 38.000 -0.363 0.000 1.113 493 I HN 1.143 nan 8.210 nan 0.000 0.371 497 N N -1.673 117.071 118.700 0.074 0.000 1.885 497 N HA 0.204 4.944 4.740 0.000 0.000 0.229 497 N C -1.309 174.002 175.510 -0.331 0.000 1.411 497 N CA 0.662 53.666 53.050 -0.077 0.000 0.790 497 N CB 0.597 39.107 38.487 0.039 0.000 1.064 497 N HN 0.604 nan 8.380 nan 0.000 0.492 498 Y N -0.227 120.103 120.300 0.049 0.000 2.544 498 Y HA 0.233 4.783 4.550 0.000 0.000 0.342 498 Y C -0.044 175.883 175.900 0.045 0.000 1.062 498 Y CA -1.040 57.080 58.100 0.033 0.000 1.023 498 Y CB 1.727 40.193 38.460 0.009 0.000 1.308 498 Y HN -0.189 nan 8.280 nan 0.000 0.457 499 D N 1.022 121.488 120.400 0.111 0.000 2.358 499 D HA 0.199 4.839 4.640 0.000 0.000 0.224 499 D C -0.744 175.418 176.300 -0.230 0.000 1.123 499 D CA 0.432 54.376 54.000 -0.094 0.000 0.833 499 D CB 0.152 40.904 40.800 -0.081 0.000 0.946 499 D HN 0.433 nan 8.370 nan 0.000 0.505 500 K N 0.085 120.450 120.400 -0.057 0.000 2.587 500 K HA 0.359 4.679 4.320 0.000 0.000 0.256 500 K C -1.487 175.070 176.600 -0.071 0.000 0.974 500 K CA -0.442 55.783 56.287 -0.102 0.000 0.855 500 K CB 1.658 33.935 32.500 -0.372 0.000 1.292 500 K HN -0.015 nan 8.250 nan 0.000 0.444 501 I N 5.206 125.786 120.570 0.016 0.000 2.382 501 I HA 0.425 4.595 4.170 0.000 0.000 0.286 501 I C -0.591 175.532 176.117 0.010 0.000 1.002 501 I CA -0.645 60.615 61.300 -0.066 0.000 1.135 501 I CB 1.137 39.078 38.000 -0.098 0.000 1.288 501 I HN 0.386 nan 8.210 nan 0.000 0.448 502 I N 7.241 127.739 120.570 -0.119 0.000 2.389 502 I HA 0.421 4.591 4.170 0.000 0.000 0.288 502 I C -0.325 175.816 176.117 0.040 0.000 0.999 502 I CA -0.578 60.672 61.300 -0.084 0.000 1.129 502 I CB 1.928 39.661 38.000 -0.444 0.000 1.288 502 I HN 0.395 nan 8.210 nan 0.000 0.444 503 I N 6.975 127.620 120.570 0.124 0.000 2.297 503 I HA 0.330 4.500 4.170 0.000 0.000 0.291 503 I C -0.138 176.057 176.117 0.129 0.000 1.033 503 I CA -0.107 61.271 61.300 0.130 0.000 1.253 503 I CB 1.111 39.190 38.000 0.132 0.000 1.396 503 I HN 0.545 nan 8.210 nan 0.000 0.476 504 M N 8.170 127.851 119.600 0.135 0.000 2.046 504 M HA 0.386 4.866 4.480 0.000 0.000 0.309 504 M C -0.763 175.584 176.300 0.077 0.000 0.935 504 M CA -0.242 55.136 55.300 0.131 0.000 0.915 504 M CB 1.033 33.746 32.600 0.189 0.000 1.474 504 M HN 0.610 nan 8.290 nan 0.000 0.415 505 T N 0.127 114.719 114.554 0.063 0.000 2.942 505 T HA 0.541 4.891 4.350 0.000 0.000 0.289 505 T C -0.326 174.392 174.700 0.031 0.000 1.044 505 T CA -1.021 61.101 62.100 0.037 0.000 1.023 505 T CB 1.148 70.034 68.868 0.031 0.000 1.123 505 T HN 0.509 nan 8.240 nan 0.000 0.512 506 D N 0.366 120.775 120.400 0.016 0.000 2.383 506 D HA 0.299 4.940 4.640 0.000 0.000 0.233 506 D C 1.260 177.569 176.300 0.015 0.000 1.233 506 D CA 0.210 54.216 54.000 0.009 0.000 0.881 506 D CB 0.235 41.036 40.800 0.003 0.000 1.212 506 D HN 0.749 nan 8.370 nan 0.000 0.467 507 A N 0.985 123.803 122.820 -0.003 0.000 2.169 507 A HA 0.004 4.324 4.320 0.000 0.000 0.212 507 A C 0.725 178.295 177.584 -0.024 0.000 1.153 507 A CA 0.656 52.685 52.037 -0.014 0.000 0.756 507 A CB -0.399 18.554 19.000 -0.079 0.000 0.813 507 A HN 0.650 nan 8.150 nan 0.000 0.471 508 D N -0.884 119.499 120.400 -0.028 0.000 2.376 508 D HA 0.148 4.788 4.640 0.000 0.000 0.281 508 D C 1.259 177.568 176.300 0.014 0.000 1.215 508 D CA 0.892 54.877 54.000 -0.025 0.000 1.062 508 D CB -0.542 40.244 40.800 -0.024 0.000 1.124 508 D HN 0.068 nan 8.370 nan 0.000 0.550 509 T N -3.553 111.015 114.554 0.023 0.000 3.009 509 T HA -0.025 4.325 4.350 0.000 0.000 0.258 509 T C 1.202 175.936 174.700 0.058 0.000 1.063 509 T CA 0.506 62.629 62.100 0.039 0.000 1.139 509 T CB -0.324 68.563 68.868 0.033 0.000 0.890 509 T HN 0.262 nan 8.240 nan 0.000 0.471 510 D N 1.823 122.255 120.400 0.054 0.000 2.218 510 D HA -0.040 4.600 4.640 0.000 0.000 0.204 510 D C 2.318 178.661 176.300 0.071 0.000 0.976 510 D CA 1.268 55.315 54.000 0.078 0.000 0.853 510 D CB -0.428 40.405 40.800 0.054 0.000 0.939 510 D HN 0.569 nan 8.370 nan 0.000 0.481 511 G N 1.283 110.110 108.800 0.046 0.000 2.421 511 G HA2 -0.205 3.755 3.960 0.000 0.000 0.216 511 G HA3 -0.205 3.755 3.960 0.000 0.000 0.216 511 G C 1.778 176.710 174.900 0.053 0.000 1.171 511 G CA 1.125 46.247 45.100 0.038 0.000 0.775 511 G HN 0.352 nan 8.290 nan 0.000 0.543 512 A N -0.095 122.765 122.820 0.067 0.000 1.978 512 A HA -0.139 4.181 4.320 0.000 0.000 0.220 512 A C 2.044 179.696 177.584 0.112 0.000 1.170 512 A CA 1.975 54.057 52.037 0.075 0.000 0.636 512 A CB -0.813 18.227 19.000 0.066 0.000 0.810 512 A HN 0.657 nan 8.150 nan 0.000 0.448 513 H N -0.603 118.464 119.070 -0.004 0.000 2.326 513 H HA -0.045 4.511 4.556 0.000 0.000 0.301 513 H C 1.983 177.296 175.328 -0.026 0.000 1.081 513 H CA 1.401 57.440 56.048 -0.015 0.000 1.334 513 H CB -0.058 29.696 29.762 -0.013 0.000 1.385 513 H HN 0.440 nan 8.280 nan 0.000 0.504 514 I N 0.953 121.490 120.570 -0.054 0.000 2.226 514 I HA -0.297 3.873 4.170 0.000 0.000 0.245 514 I C 2.461 178.526 176.117 -0.086 0.000 1.100 514 I CA 1.289 62.501 61.300 -0.147 0.000 1.374 514 I CB -0.508 37.433 38.000 -0.099 0.000 1.057 514 I HN 0.485 nan 8.210 nan 0.000 0.413 515 Q N 0.120 119.909 119.800 -0.018 0.000 2.077 515 Q HA -0.215 4.125 4.340 0.000 0.000 0.206 515 Q C 2.212 178.205 176.000 -0.011 0.000 0.989 515 Q CA 2.307 58.110 55.803 -0.000 0.000 0.853 515 Q CB -0.315 28.444 28.738 0.034 0.000 0.907 515 Q HN 0.450 nan 8.270 nan 0.000 0.418 516 T N 1.196 115.757 114.554 0.011 0.000 2.684 516 T HA -0.152 4.198 4.350 0.000 0.000 0.267 516 T C 1.827 176.512 174.700 -0.026 0.000 1.036 516 T CA 1.159 63.268 62.100 0.014 0.000 1.148 516 T CB -0.239 68.684 68.868 0.092 0.000 0.863 516 T HN 0.158 nan 8.240 nan 0.000 0.436 517 L N 0.218 121.395 121.223 -0.076 0.000 2.017 517 L HA -0.026 4.314 4.340 0.000 0.000 0.208 517 L C 2.508 179.296 176.870 -0.137 0.000 1.073 517 L CA 1.108 55.872 54.840 -0.126 0.000 0.745 517 L CB -0.539 41.378 42.059 -0.237 0.000 0.894 517 L HN 0.236 nan 8.230 nan 0.000 0.432 518 L N -0.691 120.429 121.223 -0.171 0.000 2.046 518 L HA -0.235 4.105 4.340 0.000 0.000 0.208 518 L C 2.526 179.218 176.870 -0.296 0.000 1.077 518 L CA 1.184 55.855 54.840 -0.283 0.000 0.747 518 L CB -0.392 41.514 42.059 -0.255 0.000 0.896 518 L HN 0.272 nan 8.230 nan 0.000 0.432 519 L N -0.476 120.687 121.223 -0.100 0.000 2.046 519 L HA -0.223 4.117 4.340 0.000 0.000 0.208 519 L C 2.883 179.786 176.870 0.054 0.000 1.077 519 L CA 1.989 56.842 54.840 0.021 0.000 0.747 519 L CB -0.902 41.181 42.059 0.041 0.000 0.896 519 L HN 0.482 nan 8.230 nan 0.000 0.432 520 T N -2.256 112.312 114.554 0.023 0.000 2.788 520 T HA -0.289 4.062 4.350 0.000 0.000 0.268 520 T C 1.763 176.533 174.700 0.117 0.000 1.044 520 T CA 1.304 63.457 62.100 0.088 0.000 1.139 520 T CB -0.743 68.153 68.868 0.048 0.000 0.867 520 T HN 0.341 nan 8.240 nan 0.000 0.454 521 F N 1.128 120.992 119.950 -0.145 0.000 2.069 521 F HA -0.020 4.507 4.527 0.000 0.000 0.298 521 F C 1.828 177.599 175.800 -0.047 0.000 1.113 521 F CA 1.357 59.219 58.000 -0.230 0.000 1.214 521 F CB -0.352 38.392 39.000 -0.426 0.000 0.978 521 F HN 0.078 nan 8.300 nan 0.000 0.474 522 F N 0.007 119.787 119.950 -0.283 0.000 2.095 522 F HA -0.202 4.325 4.527 0.000 0.000 0.298 522 F C 2.377 178.020 175.800 -0.262 0.000 1.104 522 F CA 1.376 59.154 58.000 -0.370 0.000 1.232 522 F CB -1.856 37.077 39.000 -0.113 0.000 0.987 522 F HN 0.162 nan 8.300 nan 0.000 0.475 523 Y N 1.103 121.417 120.300 0.022 0.000 2.165 523 Y HA -0.249 4.301 4.550 0.000 0.000 0.286 523 Y C 2.530 178.409 175.900 -0.036 0.000 1.155 523 Y CA 1.709 59.798 58.100 -0.018 0.000 1.164 523 Y CB -0.160 38.298 38.460 -0.004 0.000 0.978 523 Y HN -0.189 nan 8.280 nan 0.000 0.513 524 R N -0.732 119.758 120.500 -0.018 0.000 2.055 524 R HA -0.129 4.211 4.340 0.000 0.000 0.228 524 R C 1.948 178.234 176.300 -0.024 0.000 1.143 524 R CA 1.862 57.976 56.100 0.024 0.000 0.945 524 R CB -1.379 29.137 30.300 0.361 0.000 0.841 524 R HN 0.392 nan 8.270 nan 0.000 0.429 525 Y N 0.485 120.547 120.300 -0.397 0.000 2.226 525 Y HA 0.173 4.723 4.550 0.000 0.000 0.275 525 Y C 2.061 177.607 175.900 -0.590 0.000 1.087 525 Y CA 0.354 58.197 58.100 -0.428 0.000 1.086 525 Y CB -0.979 37.231 38.460 -0.415 0.000 1.026 525 Y HN -0.146 nan 8.280 nan 0.000 0.484 526 M N 1.784 121.031 119.600 -0.587 0.000 2.886 526 M HA -0.107 4.373 4.480 0.000 0.000 0.199 526 M C 1.800 177.632 176.300 -0.781 0.000 1.044 526 M CA 0.608 55.265 55.300 -1.071 0.000 1.095 526 M CB -0.506 31.578 32.600 -0.859 0.000 1.746 526 M HN 0.273 nan 8.290 nan 0.000 0.491 527 R N 1.432 121.613 120.500 -0.533 0.000 2.113 527 R HA -0.185 4.155 4.340 0.000 0.000 0.244 527 R C -0.898 175.268 176.300 -0.223 0.000 1.142 527 R CA 2.041 57.924 56.100 -0.361 0.000 0.953 527 R CB -1.178 28.893 30.300 -0.381 0.000 0.860 527 R HN 0.254 nan 8.270 nan 0.000 0.438 528 P HA -0.197 nan 4.420 nan 0.000 0.216 528 P C 1.392 178.715 177.300 0.038 0.000 1.150 528 P CA 1.158 64.279 63.100 0.035 0.000 0.843 528 P CB -0.132 31.743 31.700 0.292 0.000 0.787 529 L N -0.726 120.534 121.223 0.062 0.000 1.990 529 L HA -0.196 4.144 4.340 0.000 0.000 0.213 529 L C 2.200 179.025 176.870 -0.075 0.000 1.072 529 L CA 1.918 56.761 54.840 0.005 0.000 0.755 529 L CB -0.737 41.269 42.059 -0.088 0.000 0.889 529 L HN -0.108 nan 8.230 nan 0.000 0.432 530 V N 0.039 119.895 119.914 -0.096 0.000 2.307 530 V HA -0.258 3.862 4.120 0.000 0.000 0.245 530 V C 2.980 179.062 176.094 -0.019 0.000 1.045 530 V CA 2.196 64.474 62.300 -0.037 0.000 1.024 530 V CB -1.222 30.617 31.823 0.026 0.000 0.651 530 V HN 0.654 nan 8.190 nan 0.000 0.449 531 E N 0.292 120.476 120.200 -0.025 0.000 2.110 531 E HA -0.213 4.137 4.350 0.000 0.000 0.193 531 E C 2.231 178.821 176.600 -0.018 0.000 0.988 531 E CA 1.768 58.160 56.400 -0.013 0.000 0.804 531 E CB -0.873 28.815 29.700 -0.019 0.000 0.745 531 E HN 0.714 nan 8.360 nan 0.000 0.458 532 A N -0.505 122.292 122.820 -0.040 0.000 1.908 532 A HA 0.341 4.661 4.320 0.000 0.000 0.218 532 A C 2.377 179.981 177.584 0.034 0.000 1.181 532 A CA 2.128 54.132 52.037 -0.055 0.000 0.627 532 A CB -0.462 18.406 19.000 -0.220 0.000 0.818 532 A HN 1.742 nan 8.150 nan 0.000 0.445 533 G N -2.953 105.877 108.800 0.050 0.000 2.327 533 G HA2 -0.117 3.843 3.960 0.000 0.000 0.159 533 G HA3 -0.117 3.843 3.960 0.000 0.000 0.159 533 G C 0.066 175.056 174.900 0.150 0.000 1.056 533 G CA 0.446 45.573 45.100 0.044 0.000 0.751 533 G HN 0.561 nan 8.290 nan 0.000 0.488 534 H N -1.195 117.826 119.070 -0.083 0.000 2.827 534 H HA 0.402 4.958 4.556 0.000 0.000 0.269 534 H C 1.118 176.465 175.328 0.031 0.000 1.031 534 H CA 0.164 56.240 56.048 0.047 0.000 1.202 534 H CB 0.995 30.790 29.762 0.055 0.000 1.511 534 H HN 0.304 nan 8.280 nan 0.000 0.517 535 V N 1.942 121.830 119.914 -0.043 0.000 2.383 535 V HA 0.201 4.321 4.120 0.000 0.000 0.275 535 V C -0.665 175.343 176.094 -0.144 0.000 1.036 535 V CA -0.453 61.834 62.300 -0.021 0.000 0.889 535 V CB 0.405 32.230 31.823 0.003 0.000 0.985 535 V HN 0.198 nan 8.190 nan 0.000 0.459 536 Y N 4.240 124.550 120.300 0.015 0.000 2.549 536 Y HA 0.674 5.224 4.550 0.000 0.000 0.339 536 Y C 0.162 176.083 175.900 0.034 0.000 1.053 536 Y CA -0.944 57.160 58.100 0.008 0.000 1.105 536 Y CB 2.032 40.468 38.460 -0.040 0.000 1.258 536 Y HN 0.397 nan 8.280 nan 0.000 0.478 537 I N 2.120 122.799 120.570 0.182 0.000 2.433 537 I HA 0.620 4.791 4.170 0.000 0.000 0.292 537 I C -0.525 175.677 176.117 0.141 0.000 1.001 537 I CA -0.940 60.444 61.300 0.139 0.000 1.119 537 I CB 1.662 39.719 38.000 0.096 0.000 1.289 537 I HN 0.638 nan 8.210 nan 0.000 0.438 538 A N 5.567 128.472 122.820 0.141 0.000 2.306 538 A HA 0.863 5.183 4.320 0.000 0.000 0.314 538 A C -0.133 177.536 177.584 0.140 0.000 1.164 538 A CA -0.449 51.674 52.037 0.144 0.000 0.822 538 A CB 1.217 20.333 19.000 0.193 0.000 1.130 538 A HN 0.782 nan 8.150 nan 0.000 0.496 539 L N 2.114 123.427 121.223 0.149 0.000 2.506 539 L HA 0.668 5.008 4.340 0.000 0.000 0.247 539 L C -2.730 174.391 176.870 0.419 0.000 1.141 539 L CA -1.802 53.171 54.840 0.221 0.000 0.973 539 L CB 0.048 42.165 42.059 0.097 0.000 1.319 539 L HN 0.634 nan 8.230 nan 0.000 0.455 540 P HA 0.573 nan 4.420 nan 0.000 0.282 540 P C -2.738 174.576 177.300 0.024 0.000 1.249 540 P CA -1.981 61.222 63.100 0.172 0.000 0.806 540 P CB 0.516 32.247 31.700 0.051 0.000 0.984 541 P HA 0.057 nan 4.420 nan 0.000 0.268 541 P C 0.495 177.565 177.300 -0.384 0.000 1.208 541 P CA 0.061 62.650 63.100 -0.852 0.000 0.777 541 P CB 0.565 31.985 31.700 -0.467 0.000 0.875 542 L N 1.152 122.059 121.223 -0.527 0.000 2.347 542 L HA 0.183 4.523 4.340 0.000 0.000 0.196 542 L C -0.061 176.402 176.870 -0.677 0.000 1.072 542 L CA 0.888 55.421 54.840 -0.511 0.000 0.817 542 L CB 0.119 41.791 42.059 -0.646 0.000 1.029 542 L HN 0.256 nan 8.230 nan 0.000 0.478 543 Y N 0.807 120.907 120.300 -0.332 0.000 2.377 543 Y HA 0.417 4.967 4.550 0.000 0.000 0.339 543 Y C -0.065 175.592 175.900 -0.405 0.000 1.011 543 Y CA -0.785 57.083 58.100 -0.386 0.000 1.093 543 Y CB 1.200 39.505 38.460 -0.257 0.000 1.201 543 Y HN -0.100 nan 8.280 nan 0.000 0.455 544 K N 3.862 124.047 120.400 -0.359 0.000 2.426 544 K HA 0.604 4.925 4.320 0.000 0.000 0.254 544 K C -1.502 174.846 176.600 -0.421 0.000 0.936 544 K CA -0.664 55.346 56.287 -0.462 0.000 0.801 544 K CB 1.363 33.581 32.500 -0.469 0.000 1.139 544 K HN 0.837 nan 8.250 nan 0.000 0.424 545 M N 2.672 121.966 119.600 -0.511 0.000 2.383 545 M HA 0.338 4.818 4.480 0.000 0.000 0.325 545 M C -1.248 174.655 176.300 -0.661 0.000 1.092 545 M CA -0.301 54.597 55.300 -0.669 0.000 0.961 545 M CB 1.946 33.956 32.600 -0.985 0.000 1.672 545 M HN 0.711 nan 8.290 nan 0.000 0.438 546 S N 1.844 117.291 115.700 -0.421 0.000 2.548 546 S HA 0.973 5.443 4.470 0.000 0.000 0.276 546 S C -0.842 173.847 174.600 0.148 0.000 1.129 546 S CA -0.884 57.309 58.200 -0.013 0.000 0.931 546 S CB 1.767 64.955 63.200 -0.020 0.000 1.068 546 S HN 0.817 nan 8.310 nan 0.000 0.480 554 E N 0.192 120.429 120.200 0.062 0.000 2.176 554 E HA 0.731 5.081 4.350 0.000 0.000 0.267 554 E C -0.740 175.998 176.600 0.231 0.000 0.893 554 E CA -0.452 55.974 56.400 0.043 0.000 0.761 554 E CB 1.883 31.496 29.700 -0.145 0.000 1.133 554 E HN 1.323 nan 8.360 nan 0.000 0.409 555 V N 0.831 120.876 119.914 0.217 0.000 2.623 555 V HA 0.876 4.996 4.120 0.000 0.000 0.304 555 V C -0.118 176.109 176.094 0.221 0.000 1.054 555 V CA -0.327 62.108 62.300 0.224 0.000 0.882 555 V CB 1.327 33.179 31.823 0.049 0.000 1.002 555 V HN 1.226 nan 8.190 nan 0.000 0.424 556 A N 4.031 126.973 122.820 0.203 0.000 2.435 556 A HA 0.981 5.301 4.320 0.000 0.000 0.296 556 A C -1.881 175.607 177.584 -0.160 0.000 1.147 556 A CA -0.558 51.583 52.037 0.173 0.000 0.775 556 A CB 1.630 20.878 19.000 0.412 0.000 1.340 556 A HN 0.700 nan 8.150 nan 0.000 0.427 557 Y N -0.724 119.658 120.300 0.137 0.000 2.499 557 Y HA 0.653 5.203 4.550 0.000 0.000 0.347 557 Y C 0.476 176.414 175.900 0.063 0.000 0.987 557 Y CA -0.126 57.958 58.100 -0.028 0.000 1.044 557 Y CB 2.418 40.780 38.460 -0.163 0.000 1.245 557 Y HN 0.947 nan 8.280 nan 0.000 0.461 558 A N 1.842 124.693 122.820 0.051 0.000 2.384 558 A HA 0.559 4.879 4.320 0.000 0.000 0.312 558 A C -0.636 176.982 177.584 0.058 0.000 1.113 558 A CA -0.661 51.526 52.037 0.249 0.000 0.779 558 A CB 1.093 20.238 19.000 0.243 0.000 1.307 558 A HN 1.039 nan 8.150 nan 0.000 0.436 559 W N -0.024 121.364 121.300 0.146 0.000 2.865 559 W HA 0.325 4.985 4.660 0.000 0.000 0.300 559 W C 0.501 177.062 176.519 0.070 0.000 1.096 559 W CA 0.839 58.234 57.345 0.083 0.000 1.524 559 W CB 0.816 30.315 29.460 0.065 0.000 0.991 559 W HN 1.075 nan 8.180 nan 0.000 0.571 560 T N -0.071 114.675 114.554 0.321 0.000 3.709 560 T HA 0.219 4.569 4.350 0.000 0.000 0.378 560 T C 0.466 175.308 174.700 0.237 0.000 1.352 560 T CA -0.223 62.023 62.100 0.244 0.000 1.144 560 T CB 0.725 69.701 68.868 0.181 0.000 1.289 560 T HN -0.132 nan 8.240 nan 0.000 0.476 561 D N 2.071 122.623 120.400 0.255 0.000 3.192 561 D HA -0.352 4.288 4.640 0.000 0.000 0.543 561 D C 2.156 178.503 176.300 0.078 0.000 1.080 561 D CA 2.914 56.995 54.000 0.135 0.000 1.545 561 D CB -1.225 39.636 40.800 0.102 0.000 0.300 561 D HN 1.091 nan 8.370 nan 0.000 0.628 562 G N 0.850 109.700 108.800 0.084 0.000 2.491 562 G HA2 -0.271 3.689 3.960 0.000 0.000 0.218 562 G HA3 -0.271 3.689 3.960 0.000 0.000 0.218 562 G C 1.819 176.764 174.900 0.076 0.000 1.180 562 G CA 3.136 48.275 45.100 0.065 0.000 0.774 562 G HN 0.730 nan 8.290 nan 0.000 0.562 563 E N 0.461 120.734 120.200 0.121 0.000 2.130 563 E HA -0.101 4.249 4.350 0.000 0.000 0.196 563 E C 2.353 179.016 176.600 0.105 0.000 0.998 563 E CA 1.472 57.962 56.400 0.149 0.000 0.806 563 E CB -0.602 29.249 29.700 0.251 0.000 0.738 563 E HN 0.322 nan 8.360 nan 0.000 0.459 564 L N 1.085 122.344 121.223 0.060 0.000 2.012 564 L HA -0.087 4.253 4.340 0.000 0.000 0.210 564 L C 2.802 179.636 176.870 -0.060 0.000 1.073 564 L CA 3.061 57.860 54.840 -0.068 0.000 0.748 564 L CB -1.173 40.743 42.059 -0.239 0.000 0.891 564 L HN 0.546 nan 8.230 nan 0.000 0.431 565 E N -0.453 119.730 120.200 -0.030 0.000 2.070 565 E HA -0.275 4.075 4.350 0.000 0.000 0.197 565 E C 2.112 178.719 176.600 0.012 0.000 1.004 565 E CA 2.264 58.653 56.400 -0.018 0.000 0.805 565 E CB -1.375 28.323 29.700 -0.004 0.000 0.744 565 E HN 0.697 nan 8.360 nan 0.000 0.451 566 E N -0.007 120.215 120.200 0.037 0.000 2.077 566 E HA 0.101 4.451 4.350 0.000 0.000 0.193 566 E C 2.651 179.304 176.600 0.089 0.000 0.989 566 E CA 2.670 59.106 56.400 0.060 0.000 0.800 566 E CB -1.536 28.206 29.700 0.070 0.000 0.746 566 E HN 1.251 nan 8.360 nan 0.000 0.452 567 L N 0.681 121.961 121.223 0.095 0.000 2.012 567 L HA 0.096 4.436 4.340 0.000 0.000 0.210 567 L C 3.110 180.073 176.870 0.156 0.000 1.073 567 L CA 3.897 58.824 54.840 0.146 0.000 0.748 567 L CB -2.275 39.815 42.059 0.051 0.000 0.891 567 L HN 0.780 nan 8.230 nan 0.000 0.431 568 R N 0.019 120.536 120.500 0.028 0.000 2.091 568 R HA -0.126 4.214 4.340 0.000 0.000 0.238 568 R C 2.716 179.062 176.300 0.077 0.000 1.136 568 R CA 3.403 59.511 56.100 0.013 0.000 0.959 568 R CB -1.726 28.545 30.300 -0.048 0.000 0.856 568 R HN 0.921 nan 8.270 nan 0.000 0.437 569 K N -0.416 120.023 120.400 0.065 0.000 2.032 569 K HA -0.150 4.170 4.320 0.000 0.000 0.209 569 K C 2.749 179.397 176.600 0.079 0.000 1.048 569 K CA 2.582 58.904 56.287 0.058 0.000 0.927 569 K CB -1.539 30.986 32.500 0.042 0.000 0.712 569 K HN 0.869 nan 8.250 nan 0.000 0.441 570 Q N -0.265 119.605 119.800 0.117 0.000 1.975 570 Q HA -0.039 4.301 4.340 0.000 0.000 0.205 570 Q C 2.164 178.196 176.000 0.055 0.000 0.990 570 Q CA 1.921 57.771 55.803 0.079 0.000 0.845 570 Q CB -1.002 27.794 28.738 0.096 0.000 0.913 570 Q HN 0.741 nan 8.270 nan 0.000 0.420 571 F N 1.113 121.054 119.950 -0.014 0.000 2.583 571 F HA 0.230 4.757 4.527 0.000 0.000 0.297 571 F C 2.043 177.831 175.800 -0.020 0.000 1.131 571 F CA 0.351 58.339 58.000 -0.020 0.000 1.467 571 F CB -1.025 37.956 39.000 -0.032 0.000 1.097 571 F HN 0.588 nan 8.300 nan 0.000 0.586 572 G N 0.248 109.128 108.800 0.133 0.000 2.514 572 G HA2 -0.353 3.607 3.960 0.000 0.000 0.799 572 G HA3 -0.353 3.607 3.960 0.000 0.000 0.799 572 G C 0.841 175.786 174.900 0.075 0.000 1.372 572 G CA 0.616 45.763 45.100 0.078 0.000 0.906 572 G HN 0.639 nan 8.290 nan 0.000 0.525 573 K N -0.516 119.909 120.400 0.043 0.000 2.402 573 K HA 0.528 4.848 4.320 0.000 0.000 0.265 573 K C 2.320 178.947 176.600 0.044 0.000 0.978 573 K CA 1.493 57.799 56.287 0.031 0.000 0.913 573 K CB -0.790 31.721 32.500 0.018 0.000 0.954 573 K HN 2.693 nan 8.250 nan 0.000 0.511 574 G N -1.243 107.573 108.800 0.028 0.000 2.320 574 G HA2 0.066 4.026 3.960 0.000 0.000 0.242 574 G HA3 0.066 4.026 3.960 0.000 0.000 0.242 574 G C 0.846 175.764 174.900 0.031 0.000 1.033 574 G CA 0.768 45.885 45.100 0.029 0.000 0.620 574 G HN 2.239 nan 8.290 nan 0.000 0.517 575 A N 1.152 124.001 122.820 0.049 0.000 2.540 575 A HA 0.554 4.874 4.320 0.000 0.000 0.239 575 A C 0.944 178.489 177.584 -0.065 0.000 1.061 575 A CA 1.595 53.641 52.037 0.016 0.000 0.758 575 A CB -0.006 18.989 19.000 -0.008 0.000 0.991 575 A HN 1.797 nan 8.150 nan 0.000 0.502 576 T N 0.531 115.032 114.554 -0.089 0.000 2.867 576 T HA 0.565 4.915 4.350 0.000 0.000 0.282 576 T C -0.442 174.146 174.700 -0.187 0.000 1.000 576 T CA -0.672 61.361 62.100 -0.110 0.000 1.042 576 T CB 1.201 70.027 68.868 -0.071 0.000 0.973 576 T HN 1.067 nan 8.240 nan 0.000 0.465 577 L N 1.333 122.447 121.223 -0.181 0.000 2.365 577 L HA 0.641 4.981 4.340 0.000 0.000 0.273 577 L C -0.608 176.160 176.870 -0.170 0.000 1.000 577 L CA -0.571 54.134 54.840 -0.225 0.000 0.819 577 L CB 2.008 43.914 42.059 -0.255 0.000 1.284 577 L HN 0.899 nan 8.230 nan 0.000 0.418 578 Q N 3.956 123.636 119.800 -0.200 0.000 2.353 578 Q HA 0.516 4.856 4.340 0.000 0.000 0.268 578 Q C -1.388 174.438 176.000 -0.289 0.000 1.045 578 Q CA -0.883 54.796 55.803 -0.208 0.000 0.811 578 Q CB 1.933 30.540 28.738 -0.218 0.000 1.305 578 Q HN 0.766 nan 8.270 nan 0.000 0.447 579 R N 3.312 123.680 120.500 -0.220 0.000 2.476 579 R HA 0.265 4.606 4.340 0.000 0.000 0.305 579 R C -1.532 174.611 176.300 -0.262 0.000 0.965 579 R CA -0.468 55.486 56.100 -0.244 0.000 0.867 579 R CB 0.735 31.061 30.300 0.044 0.000 1.176 579 R HN 0.558 nan 8.270 nan 0.000 0.447 580 Y N 3.306 123.532 120.300 -0.123 0.000 2.616 580 Y HA 0.154 4.704 4.550 0.000 0.000 0.350 580 Y C 1.057 176.890 175.900 -0.112 0.000 1.119 580 Y CA -0.400 57.639 58.100 -0.101 0.000 1.467 580 Y CB 0.380 38.778 38.460 -0.103 0.000 1.287 580 Y HN 0.575 nan 8.280 nan 0.000 0.504 581 K N 2.191 122.623 120.400 0.053 0.000 2.751 581 K HA 0.566 4.886 4.320 0.000 0.000 0.252 581 K C 0.616 177.231 176.600 0.024 0.000 1.277 581 K CA 0.200 56.493 56.287 0.010 0.000 1.226 581 K CB -0.691 31.814 32.500 0.008 0.000 1.658 581 K HN 1.068 nan 8.250 nan 0.000 0.303 582 G N -0.193 108.623 108.800 0.028 0.000 2.528 582 G HA2 -0.048 3.913 3.960 0.000 0.000 0.681 582 G HA3 -0.048 3.913 3.960 0.000 0.000 0.681 582 G C 0.203 175.107 174.900 0.007 0.000 1.340 582 G CA -0.249 44.859 45.100 0.014 0.000 0.855 582 G HN 0.526 nan 8.290 nan 0.000 0.649 583 L N 1.444 122.655 121.223 -0.020 0.000 2.109 583 L HA 0.177 4.517 4.340 0.000 0.000 0.207 583 L C 2.755 179.574 176.870 -0.085 0.000 1.086 583 L CA 1.910 56.714 54.840 -0.060 0.000 0.760 583 L CB -0.179 41.850 42.059 -0.051 0.000 0.910 583 L HN 0.921 nan 8.230 nan 0.000 0.437 584 G N -1.154 107.615 108.800 -0.053 0.000 2.653 584 G HA2 -0.257 3.703 3.960 0.000 0.000 0.212 584 G HA3 -0.257 3.703 3.960 0.000 0.000 0.212 584 G C 1.265 176.133 174.900 -0.052 0.000 1.138 584 G CA 0.526 45.595 45.100 -0.051 0.000 0.782 584 G HN 0.485 nan 8.290 nan 0.000 0.535 585 E N -0.406 119.759 120.200 -0.058 0.000 2.452 585 E HA 0.151 4.501 4.350 0.000 0.000 0.197 585 E C 1.463 177.994 176.600 -0.114 0.000 1.022 585 E CA -0.306 56.081 56.400 -0.020 0.000 0.890 585 E CB 0.019 29.768 29.700 0.081 0.000 0.918 585 E HN 0.593 nan 8.360 nan 0.000 0.496 586 M N -0.352 119.053 119.600 -0.325 0.000 2.573 586 M HA 0.455 4.935 4.480 0.000 0.000 0.309 586 M C -0.056 176.108 176.300 -0.227 0.000 1.202 586 M CA -0.934 54.076 55.300 -0.484 0.000 0.975 586 M CB 1.209 33.228 32.600 -0.967 0.000 1.600 586 M HN -0.304 nan 8.290 nan 0.000 0.479 587 N N 0.190 118.799 118.700 -0.151 0.000 2.418 587 N HA 0.383 5.123 4.740 0.000 0.000 0.283 587 N C 0.828 176.304 175.510 -0.056 0.000 1.267 587 N CA 0.273 53.280 53.050 -0.072 0.000 0.975 587 N CB 0.998 39.470 38.487 -0.025 0.000 1.167 587 N HN 0.839 nan 8.380 nan 0.000 0.581 588 A N 0.326 123.130 122.820 -0.027 0.000 1.840 588 A HA -0.104 4.216 4.320 0.000 0.000 0.214 588 A C 1.990 179.598 177.584 0.041 0.000 1.198 588 A CA 2.388 54.417 52.037 -0.012 0.000 0.608 588 A CB -1.469 17.514 19.000 -0.029 0.000 0.839 588 A HN 0.815 nan 8.150 nan 0.000 0.443 589 D N -0.600 119.829 120.400 0.048 0.000 2.133 589 D HA -0.250 4.391 4.640 0.000 0.000 0.195 589 D C 2.055 178.437 176.300 0.136 0.000 0.997 589 D CA 1.832 55.896 54.000 0.107 0.000 0.840 589 D CB -0.643 40.205 40.800 0.080 0.000 0.947 589 D HN 0.725 nan 8.370 nan 0.000 0.452 590 Q N -0.760 119.083 119.800 0.072 0.000 2.002 590 Q HA -0.025 4.315 4.340 0.000 0.000 0.204 590 Q C 2.561 178.555 176.000 -0.009 0.000 0.988 590 Q CA 1.119 56.949 55.803 0.045 0.000 0.843 590 Q CB -0.212 28.533 28.738 0.011 0.000 0.908 590 Q HN 0.564 nan 8.270 nan 0.000 0.420 591 L N 0.318 121.522 121.223 -0.032 0.000 2.043 591 L HA -0.232 4.108 4.340 0.000 0.000 0.212 591 L C 2.233 179.109 176.870 0.010 0.000 1.075 591 L CA 1.478 56.287 54.840 -0.052 0.000 0.752 591 L CB -0.408 41.616 42.059 -0.058 0.000 0.891 591 L HN 0.591 nan 8.230 nan 0.000 0.432 592 W N 0.962 122.205 121.300 -0.095 0.000 2.352 592 W HA -0.305 4.355 4.660 0.000 0.000 0.322 592 W C 2.415 178.906 176.519 -0.046 0.000 1.208 592 W CA 2.325 59.626 57.345 -0.073 0.000 1.286 592 W CB -0.502 28.927 29.460 -0.052 0.000 1.167 592 W HN 0.276 nan 8.180 nan 0.000 0.469 593 E N 0.500 120.682 120.200 -0.029 0.000 2.130 593 E HA -0.305 4.045 4.350 0.000 0.000 0.196 593 E C 1.717 178.201 176.600 -0.193 0.000 0.998 593 E CA 3.115 59.440 56.400 -0.124 0.000 0.806 593 E CB -1.590 28.142 29.700 0.054 0.000 0.738 593 E HN 0.552 nan 8.360 nan 0.000 0.459 594 T N -3.167 111.278 114.554 -0.181 0.000 2.814 594 T HA -0.053 4.297 4.350 0.000 0.000 0.254 594 T C 2.163 176.781 174.700 -0.137 0.000 1.037 594 T CA 2.167 64.150 62.100 -0.195 0.000 1.143 594 T CB -0.194 68.487 68.868 -0.312 0.000 0.866 594 T HN 0.639 nan 8.240 nan 0.000 0.431 595 T N -2.128 112.339 114.554 -0.145 0.000 3.058 595 T HA 0.462 4.812 4.350 0.000 0.000 0.278 595 T C 1.390 176.015 174.700 -0.125 0.000 0.974 595 T CA -0.442 61.609 62.100 -0.082 0.000 0.893 595 T CB -0.033 68.834 68.868 -0.002 0.000 1.138 595 T HN 0.306 nan 8.240 nan 0.000 0.529 596 M N 0.564 120.002 119.600 -0.270 0.000 2.627 596 M HA 0.379 4.859 4.480 0.000 0.000 0.236 596 M C 0.422 176.387 176.300 -0.558 0.000 1.483 596 M CA -0.230 54.895 55.300 -0.292 0.000 1.139 596 M CB 0.298 32.773 32.600 -0.210 0.000 1.399 596 M HN 0.091 nan 8.290 nan 0.000 0.549 597 N N 2.780 120.728 118.700 -1.253 0.000 2.429 597 N HA 0.013 4.753 4.740 0.000 0.000 0.271 597 N C -2.151 173.058 175.510 -0.501 0.000 1.272 597 N CA -1.042 51.162 53.050 -1.410 0.000 0.921 597 N CB 0.838 38.255 38.487 -1.782 0.000 1.128 597 N HN -0.070 nan 8.380 nan 0.000 0.481 598 P HA -0.132 nan 4.420 nan 0.000 0.218 598 P C 1.078 178.338 177.300 -0.067 0.000 1.148 598 P CA 1.958 65.019 63.100 -0.066 0.000 0.822 598 P CB 0.080 31.819 31.700 0.066 0.000 0.784 599 E N -0.288 119.873 120.200 -0.065 0.000 2.085 599 E HA -0.205 4.145 4.350 0.000 0.000 0.194 599 E C 1.776 178.340 176.600 -0.060 0.000 0.994 599 E CA 2.244 58.621 56.400 -0.038 0.000 0.801 599 E CB -1.979 27.719 29.700 -0.004 0.000 0.743 599 E HN 0.478 nan 8.360 nan 0.000 0.453 600 T N -2.746 111.740 114.554 -0.112 0.000 3.040 600 T HA 0.199 4.549 4.350 0.000 0.000 0.266 600 T C 1.013 175.648 174.700 -0.109 0.000 1.005 600 T CA 0.145 62.188 62.100 -0.095 0.000 0.906 600 T CB -0.134 68.677 68.868 -0.095 0.000 1.082 600 T HN 0.537 nan 8.240 nan 0.000 0.531 601 R N 0.764 121.180 120.500 -0.140 0.000 2.583 601 R HA 0.618 4.958 4.340 0.000 0.000 0.268 601 R C -0.809 175.449 176.300 -0.070 0.000 1.101 601 R CA -0.354 55.677 56.100 -0.115 0.000 1.180 601 R CB 0.717 30.933 30.300 -0.140 0.000 1.128 601 R HN 0.073 nan 8.270 nan 0.000 0.568 602 T N 1.386 115.909 114.554 -0.052 0.000 2.916 602 T HA 0.482 4.832 4.350 0.000 0.000 0.298 602 T C -0.950 173.747 174.700 -0.006 0.000 1.031 602 T CA -0.842 61.235 62.100 -0.039 0.000 0.993 602 T CB 0.989 69.816 68.868 -0.068 0.000 1.045 602 T HN 0.471 nan 8.240 nan 0.000 0.454 603 L N 4.537 125.779 121.223 0.030 0.000 2.319 603 L HA 0.656 4.996 4.340 0.000 0.000 0.267 603 L C -0.297 176.647 176.870 0.122 0.000 1.011 603 L CA -1.344 53.554 54.840 0.096 0.000 0.818 603 L CB 2.089 44.226 42.059 0.131 0.000 1.316 603 L HN 0.609 nan 8.230 nan 0.000 0.432 604 I N 1.837 122.489 120.570 0.137 0.000 2.392 604 I HA 0.372 4.542 4.170 0.000 0.000 0.295 604 I C -0.020 176.127 176.117 0.050 0.000 0.985 604 I CA -0.495 60.852 61.300 0.077 0.000 1.221 604 I CB 1.776 39.802 38.000 0.043 0.000 1.366 604 I HN 0.498 nan 8.210 nan 0.000 0.467 605 R N 5.681 126.144 120.500 -0.062 0.000 2.310 605 R HA 0.557 4.897 4.340 0.000 0.000 0.324 605 R C -1.522 174.649 176.300 -0.214 0.000 0.955 605 R CA -0.549 55.364 56.100 -0.312 0.000 0.830 605 R CB 1.541 31.685 30.300 -0.260 0.000 1.154 605 R HN 0.409 nan 8.270 nan 0.000 0.458 606 V N 4.392 124.163 119.914 -0.238 0.000 2.383 606 V HA 0.377 4.497 4.120 0.000 0.000 0.275 606 V C 0.091 176.131 176.094 -0.090 0.000 1.036 606 V CA -0.417 61.819 62.300 -0.107 0.000 0.889 606 V CB 1.381 33.178 31.823 -0.045 0.000 0.985 606 V HN 0.921 nan 8.190 nan 0.000 0.459 607 T N 2.795 117.319 114.554 -0.050 0.000 2.916 607 T HA 0.766 5.116 4.350 0.000 0.000 0.292 607 T C -0.731 173.969 174.700 0.000 0.000 1.055 607 T CA -0.674 61.410 62.100 -0.026 0.000 1.009 607 T CB 2.303 71.154 68.868 -0.028 0.000 1.118 607 T HN 0.471 nan 8.240 nan 0.000 0.497 608 I N 0.122 120.704 120.570 0.021 0.000 2.378 608 I HA 0.707 4.877 4.170 0.000 0.000 0.291 608 I C 0.516 176.648 176.117 0.025 0.000 0.992 608 I CA -0.502 60.819 61.300 0.036 0.000 1.154 608 I CB 0.944 39.003 38.000 0.099 0.000 1.315 608 I HN 0.974 nan 8.210 nan 0.000 0.448 609 E N 4.014 124.223 120.200 0.015 0.000 2.526 609 E HA 0.269 4.619 4.350 0.000 0.000 0.208 609 E C -0.134 176.475 176.600 0.014 0.000 0.997 609 E CA 0.279 56.686 56.400 0.011 0.000 0.961 609 E CB -0.134 29.569 29.700 0.005 0.000 1.030 609 E HN 0.821 nan 8.360 nan 0.000 0.483 610 D N -2.328 118.083 120.400 0.019 0.000 2.831 610 D HA 0.676 5.316 4.640 0.000 0.000 0.240 610 D C 0.523 176.849 176.300 0.044 0.000 1.183 610 D CA -0.402 53.612 54.000 0.024 0.000 1.079 610 D CB 1.583 42.393 40.800 0.017 0.000 1.262 610 D HN 0.067 nan 8.370 nan 0.000 0.634 611 L N -0.406 120.848 121.223 0.052 0.000 2.746 611 L HA 0.453 4.793 4.340 0.000 0.000 0.230 611 L C 1.751 178.671 176.870 0.084 0.000 1.034 611 L CA 0.667 55.564 54.840 0.096 0.000 0.922 611 L CB -0.189 41.917 42.059 0.078 0.000 1.496 611 L HN 0.431 nan 8.230 nan 0.000 0.498 612 A N 0.270 123.119 122.820 0.049 0.000 1.908 612 A HA -0.201 4.119 4.320 0.000 0.000 0.218 612 A C 2.232 179.826 177.584 0.017 0.000 1.181 612 A CA 1.728 53.785 52.037 0.035 0.000 0.627 612 A CB -0.495 18.520 19.000 0.024 0.000 0.818 612 A HN 0.348 nan 8.150 nan 0.000 0.445 613 R N -0.533 119.971 120.500 0.007 0.000 2.073 613 R HA -0.102 4.238 4.340 0.000 0.000 0.234 613 R C 2.527 178.794 176.300 -0.056 0.000 1.134 613 R CA 1.381 57.474 56.100 -0.012 0.000 0.952 613 R CB -0.972 29.325 30.300 -0.006 0.000 0.850 613 R HN 0.534 nan 8.270 nan 0.000 0.433 614 A N 1.469 124.241 122.820 -0.080 0.000 1.865 614 A HA -0.253 4.067 4.320 0.000 0.000 0.217 614 A C 2.164 179.573 177.584 -0.291 0.000 1.191 614 A CA 1.850 53.745 52.037 -0.236 0.000 0.623 614 A CB -0.535 18.293 19.000 -0.286 0.000 0.826 614 A HN 0.303 nan 8.150 nan 0.000 0.444 615 E N -0.144 119.994 120.200 -0.103 0.000 2.049 615 E HA -0.235 4.115 4.350 0.000 0.000 0.198 615 E C 2.189 178.759 176.600 -0.051 0.000 1.007 615 E CA 1.859 58.257 56.400 -0.004 0.000 0.809 615 E CB -0.281 29.482 29.700 0.104 0.000 0.749 615 E HN 0.530 nan 8.360 nan 0.000 0.450 616 R N -0.260 120.216 120.500 -0.040 0.000 2.094 616 R HA -0.206 4.134 4.340 0.000 0.000 0.239 616 R C 2.628 178.881 176.300 -0.079 0.000 1.137 616 R CA 2.113 58.192 56.100 -0.035 0.000 0.943 616 R CB -0.261 30.031 30.300 -0.012 0.000 0.850 616 R HN 0.117 nan 8.270 nan 0.000 0.433 617 R N -0.127 120.304 120.500 -0.116 0.000 2.062 617 R HA -0.103 4.237 4.340 0.000 0.000 0.231 617 R C 2.146 178.304 176.300 -0.236 0.000 1.136 617 R CA 1.729 57.720 56.100 -0.182 0.000 0.948 617 R CB -0.393 29.804 30.300 -0.172 0.000 0.845 617 R HN 0.088 nan 8.270 nan 0.000 0.430 618 V N 2.151 121.925 119.914 -0.234 0.000 2.282 618 V HA -0.314 3.806 4.120 0.000 0.000 0.249 618 V C 1.795 177.805 176.094 -0.141 0.000 1.057 618 V CA 2.207 64.379 62.300 -0.213 0.000 1.032 618 V CB -0.718 30.951 31.823 -0.256 0.000 0.645 618 V HN 0.470 nan 8.190 nan 0.000 0.447 619 N N 0.338 118.980 118.700 -0.097 0.000 2.272 619 N HA -0.127 4.613 4.740 0.000 0.000 0.185 619 N C 1.674 177.138 175.510 -0.077 0.000 1.014 619 N CA 1.653 54.670 53.050 -0.055 0.000 0.870 619 N CB -0.537 37.938 38.487 -0.020 0.000 0.975 619 N HN 0.509 nan 8.380 nan 0.000 0.433 620 V N 1.196 121.034 119.914 -0.126 0.000 2.255 620 V HA -0.129 3.992 4.120 0.000 0.000 0.243 620 V C 2.437 178.418 176.094 -0.187 0.000 1.038 620 V CA 1.139 63.353 62.300 -0.143 0.000 1.008 620 V CB -0.963 30.739 31.823 -0.201 0.000 0.645 620 V HN 0.097 nan 8.190 nan 0.000 0.449 621 L N -0.538 120.501 121.223 -0.306 0.000 1.961 621 L HA -0.136 4.204 4.340 0.000 0.000 0.210 621 L C 2.581 179.358 176.870 -0.154 0.000 1.072 621 L CA 1.515 56.171 54.840 -0.306 0.000 0.749 621 L CB -0.734 41.080 42.059 -0.409 0.000 0.889 621 L HN 0.274 nan 8.230 nan 0.000 0.432 622 M N 0.302 119.829 119.600 -0.123 0.000 2.619 622 M HA 0.123 4.603 4.480 0.000 0.000 0.251 622 M C 1.444 177.726 176.300 -0.029 0.000 1.106 622 M CA 0.253 55.520 55.300 -0.054 0.000 1.086 622 M CB -1.801 30.775 32.600 -0.041 0.000 1.465 622 M HN 0.224 nan 8.290 nan 0.000 0.506 623 G N 0.778 109.553 108.800 -0.041 0.000 2.335 623 G HA2 0.152 4.112 3.960 0.000 0.000 0.285 623 G HA3 0.152 4.112 3.960 0.000 0.000 0.285 623 G C 0.545 175.443 174.900 -0.003 0.000 1.448 623 G CA 0.638 45.727 45.100 -0.017 0.000 1.070 623 G HN 0.448 nan 8.290 nan 0.000 0.564 624 D N -2.555 117.846 120.400 0.003 0.000 2.500 624 D HA 0.433 5.073 4.640 0.000 0.000 0.218 624 D C 1.932 178.237 176.300 0.009 0.000 1.140 624 D CA 1.224 55.230 54.000 0.009 0.000 0.830 624 D CB -0.255 40.553 40.800 0.014 0.000 1.055 624 D HN 0.699 nan 8.370 nan 0.000 0.512 625 K N -0.124 120.280 120.400 0.007 0.000 2.314 625 K HA 0.583 4.903 4.320 0.000 0.000 0.198 625 K C 2.149 178.758 176.600 0.015 0.000 1.045 625 K CA 1.070 57.364 56.287 0.011 0.000 0.988 625 K CB -0.470 32.037 32.500 0.012 0.000 0.783 625 K HN 0.850 nan 8.250 nan 0.000 0.484 626 V N -1.013 118.909 119.914 0.014 0.000 0.588 626 V HA -0.507 3.613 4.120 0.000 0.000 0.092 626 V C 2.417 178.531 176.094 0.034 0.000 1.830 626 V CA 4.083 66.396 62.300 0.022 0.000 3.401 626 V CB -2.067 29.769 31.823 0.021 0.000 0.689 626 V HN 0.765 nan 8.190 nan 0.000 0.712 627 E N 0.643 120.862 120.200 0.031 0.000 2.136 627 E HA -0.291 4.059 4.350 0.000 0.000 0.202 627 E C 0.207 176.839 176.600 0.053 0.000 1.019 627 E CA 2.580 59.003 56.400 0.037 0.000 0.819 627 E CB -2.280 27.438 29.700 0.030 0.000 0.739 627 E HN 0.771 nan 8.360 nan 0.000 0.458 628 P HA -0.016 nan 4.420 nan 0.000 0.215 628 P C 1.651 179.021 177.300 0.116 0.000 1.157 628 P CA 1.262 64.408 63.100 0.077 0.000 0.856 628 P CB -0.118 31.613 31.700 0.053 0.000 0.786 629 R N 0.348 120.895 120.500 0.077 0.000 2.136 629 R HA -0.253 4.087 4.340 0.000 0.000 0.242 629 R C 2.483 178.886 176.300 0.171 0.000 1.131 629 R CA 2.178 58.333 56.100 0.092 0.000 0.937 629 R CB -0.543 29.774 30.300 0.028 0.000 0.863 629 R HN -0.029 nan 8.270 nan 0.000 0.435 630 R N 0.720 121.293 120.500 0.121 0.000 2.113 630 R HA -0.215 4.125 4.340 0.000 0.000 0.244 630 R C 2.208 178.596 176.300 0.147 0.000 1.142 630 R CA 2.160 58.334 56.100 0.123 0.000 0.953 630 R CB -0.311 30.037 30.300 0.080 0.000 0.860 630 R HN 0.179 nan 8.270 nan 0.000 0.438 631 K N -0.388 120.092 120.400 0.134 0.000 2.032 631 K HA -0.222 4.098 4.320 0.000 0.000 0.209 631 K C 1.914 178.598 176.600 0.139 0.000 1.048 631 K CA 1.869 58.224 56.287 0.114 0.000 0.927 631 K CB -0.447 32.110 32.500 0.095 0.000 0.712 631 K HN 0.351 nan 8.250 nan 0.000 0.441 632 W N 1.416 122.727 121.300 0.018 0.000 2.325 632 W HA -0.253 4.408 4.660 0.000 0.000 0.299 632 W C 1.685 178.212 176.519 0.013 0.000 1.215 632 W CA 1.391 58.741 57.345 0.009 0.000 1.244 632 W CB -0.209 29.251 29.460 -0.000 0.000 1.140 632 W HN 0.045 nan 8.180 nan 0.000 0.523 633 I N 0.846 121.613 120.570 0.329 0.000 2.090 633 I HA -0.337 3.833 4.170 0.000 0.000 0.236 633 I C 2.399 178.569 176.117 0.089 0.000 1.064 633 I CA 2.257 63.681 61.300 0.208 0.000 1.324 633 I CB -1.045 37.111 38.000 0.261 0.000 1.044 633 I HN 0.023 nan 8.210 nan 0.000 0.399 634 E N 0.349 120.629 120.200 0.134 0.000 2.065 634 E HA -0.284 4.066 4.350 0.000 0.000 0.201 634 E C 1.742 178.360 176.600 0.030 0.000 1.016 634 E CA 1.773 58.252 56.400 0.132 0.000 0.818 634 E CB -0.427 29.319 29.700 0.077 0.000 0.749 634 E HN 0.535 nan 8.360 nan 0.000 0.453 635 D N -0.152 120.208 120.400 -0.066 0.000 2.219 635 D HA -0.067 4.573 4.640 0.000 0.000 0.205 635 D C 1.326 177.480 176.300 -0.243 0.000 0.970 635 D CA 0.833 54.750 54.000 -0.138 0.000 0.851 635 D CB -0.078 40.627 40.800 -0.158 0.000 0.943 635 D HN 0.207 nan 8.370 nan 0.000 0.488 636 N N -0.558 117.911 118.700 -0.385 0.000 2.380 636 N HA 0.019 4.759 4.740 0.000 0.000 0.227 636 N C 0.145 175.401 175.510 -0.422 0.000 1.139 636 N CA 0.058 52.791 53.050 -0.528 0.000 0.843 636 N CB 1.354 39.194 38.487 -1.079 0.000 1.327 636 N HN -0.068 nan 8.380 nan 0.000 0.470 637 V N 3.135 122.820 119.914 -0.380 0.000 2.409 637 V HA 0.155 4.275 4.120 0.000 0.000 0.270 637 V C 0.885 176.675 176.094 -0.507 0.000 1.019 637 V CA -0.083 61.945 62.300 -0.452 0.000 1.066 637 V CB -0.544 30.926 31.823 -0.588 0.000 1.021 637 V HN 0.257 nan 8.190 nan 0.000 0.476 638 K N 5.344 125.524 120.400 -0.366 0.000 2.171 638 K HA 0.306 4.626 4.320 0.000 0.000 0.274 638 K C 0.042 176.500 176.600 -0.236 0.000 1.110 638 K CA -0.203 55.952 56.287 -0.220 0.000 0.952 638 K CB -0.779 31.645 32.500 -0.126 0.000 1.309 638 K HN 0.605 nan 8.250 nan 0.000 0.414 639 F N 2.041 121.980 119.950 -0.019 0.000 2.703 639 F HA 0.038 4.565 4.527 0.000 0.000 0.299 639 F C 1.847 177.643 175.800 -0.008 0.000 1.229 639 F CA 0.647 58.642 58.000 -0.009 0.000 1.430 639 F CB -1.090 37.905 39.000 -0.008 0.000 1.053 639 F HN 0.767 nan 8.300 nan 0.000 0.513 640 T N 0.000 114.610 114.554 0.093 0.000 3.816 640 T HA 0.000 4.350 4.350 0.000 0.000 0.228 640 T CA 0.000 62.138 62.100 0.064 0.000 1.349 640 T CB 0.000 68.888 68.868 0.033 0.000 0.612 640 T HN 0.000 nan 8.240 nan 0.000 0.658