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 2cjf_1_C DATA FIRST_RESID 402 DATA SEQUENCE RSLANAPIMI LNGPNLNLLG QRQPEIYGSD TLADVEALCV KAAAAHGGTV DATA SEQUENCE DFRQSNHEGE LVDWIHEARL NHCGIVINPA AYSHTSVAIL DALNTCDGLP DATA SEQUENCE VVEVHISNIH QREPFRHHSY VSQRADGVVA GCGVQGYVFG VERIAALAG 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 402 R HA 0.000 nan 4.340 nan 0.000 0.208 402 R C 0.000 176.315 176.300 0.025 0.000 0.893 402 R CA 0.000 56.115 56.100 0.025 0.000 0.921 402 R CB 0.000 30.320 30.300 0.033 0.000 0.687 403 S N 1.095 116.808 115.700 0.020 0.000 2.694 403 S HA 0.369 4.839 4.470 0.000 0.000 0.278 403 S C 1.039 175.652 174.600 0.022 0.000 1.152 403 S CA -0.824 57.389 58.200 0.022 0.000 1.010 403 S CB 1.134 64.346 63.200 0.020 0.000 1.104 403 S HN 0.569 nan 8.310 nan 0.000 0.547 404 L N 0.354 121.593 121.223 0.027 0.000 2.240 404 L HA 0.258 4.598 4.340 0.000 0.000 0.211 404 L C 2.432 179.313 176.870 0.019 0.000 1.106 404 L CA 1.568 56.425 54.840 0.029 0.000 0.793 404 L CB -0.939 41.147 42.059 0.045 0.000 0.927 404 L HN 0.905 nan 8.230 nan 0.000 0.446 405 A N -0.764 122.066 122.820 0.016 0.000 2.119 405 A HA -0.073 4.247 4.320 0.000 0.000 0.217 405 A C 1.792 179.377 177.584 0.001 0.000 1.153 405 A CA 1.380 53.423 52.037 0.010 0.000 0.692 405 A CB -0.402 18.604 19.000 0.011 0.000 0.799 405 A HN 0.566 nan 8.150 nan 0.000 0.458 406 N N -0.793 117.906 118.700 -0.001 0.000 2.407 406 N HA 0.299 5.039 4.740 0.000 0.000 0.182 406 N C 0.257 175.751 175.510 -0.026 0.000 1.079 406 N CA 1.001 54.045 53.050 -0.009 0.000 0.882 406 N CB 0.442 38.928 38.487 -0.002 0.000 1.106 406 N HN 0.404 nan 8.380 nan 0.000 0.461 407 A N 1.234 124.035 122.820 -0.031 0.000 2.539 407 A HA 0.618 4.938 4.320 0.000 0.000 0.296 407 A C -2.735 174.798 177.584 -0.084 0.000 1.073 407 A CA -1.314 50.677 52.037 -0.078 0.000 0.700 407 A CB 1.636 20.596 19.000 -0.067 0.000 1.296 407 A HN -0.184 nan 8.150 nan 0.000 0.405 408 P HA 0.265 nan 4.420 nan 0.000 0.269 408 P C -0.577 176.719 177.300 -0.008 0.000 1.215 408 P CA 0.211 63.246 63.100 -0.107 0.000 0.780 408 P CB 0.437 32.033 31.700 -0.174 0.000 0.898 409 I N 2.012 122.623 120.570 0.070 0.000 2.441 409 I HA 0.168 4.338 4.170 0.000 0.000 0.287 409 I C 1.110 177.342 176.117 0.191 0.000 1.049 409 I CA -0.595 60.780 61.300 0.125 0.000 1.381 409 I CB 0.557 38.613 38.000 0.094 0.000 1.409 409 I HN 0.280 nan 8.210 nan 0.000 0.523 410 M N 8.208 127.939 119.600 0.218 0.000 2.146 410 M HA 0.346 4.826 4.480 0.000 0.000 0.352 410 M C -0.775 175.537 176.300 0.019 0.000 1.343 410 M CA 0.332 55.697 55.300 0.108 0.000 1.115 410 M CB 0.183 32.719 32.600 -0.107 0.000 1.657 410 M HN 0.294 nan 8.290 nan 0.000 0.471 411 I N 7.645 128.195 120.570 -0.034 0.000 2.354 411 I HA 0.315 4.485 4.170 0.000 0.000 0.286 411 I C -1.038 174.867 176.117 -0.353 0.000 1.007 411 I CA -0.413 60.793 61.300 -0.157 0.000 1.167 411 I CB 0.437 38.354 38.000 -0.138 0.000 1.320 411 I HN 0.677 nan 8.210 nan 0.000 0.458 412 L N 6.768 127.866 121.223 -0.208 0.000 2.322 412 L HA 0.510 4.850 4.340 0.000 0.000 0.281 412 L C -0.237 176.570 176.870 -0.104 0.000 1.014 412 L CA -0.513 54.254 54.840 -0.122 0.000 0.815 412 L CB 1.567 43.637 42.059 0.018 0.000 1.247 412 L HN 0.536 nan 8.230 nan 0.000 0.421 413 N N 2.056 120.709 118.700 -0.079 0.000 2.314 413 N HA 0.451 5.191 4.740 0.000 0.000 0.294 413 N C -0.084 175.455 175.510 0.050 0.000 1.029 413 N CA -0.336 52.703 53.050 -0.019 0.000 0.845 413 N CB 2.725 41.175 38.487 -0.061 0.000 1.321 413 N HN 0.728 nan 8.380 nan 0.000 0.481 414 G N 1.162 109.983 108.800 0.036 0.000 2.574 414 G HA2 0.401 4.361 3.960 0.000 0.000 0.248 414 G HA3 0.401 4.361 3.960 0.000 0.000 0.248 414 G C -2.524 172.337 174.900 -0.065 0.000 1.422 414 G CA -1.015 44.099 45.100 0.022 0.000 1.051 414 G HN 0.292 nan 8.290 nan 0.000 0.560 415 P HA 0.017 nan 4.420 nan 0.000 0.269 415 P C -0.305 176.890 177.300 -0.175 0.000 1.215 415 P CA 0.294 63.241 63.100 -0.254 0.000 0.780 415 P CB 0.932 32.299 31.700 -0.554 0.000 0.898 416 N N -0.291 118.333 118.700 -0.127 0.000 2.951 416 N HA -0.171 4.569 4.740 0.000 0.000 0.213 416 N C 1.047 176.503 175.510 -0.090 0.000 0.877 416 N CA 1.049 54.034 53.050 -0.108 0.000 1.042 416 N CB -1.721 36.686 38.487 -0.134 0.000 1.005 416 N HN 0.386 nan 8.380 nan 0.000 0.604 417 L N 2.265 123.451 121.223 -0.062 0.000 2.478 417 L HA 0.007 4.347 4.340 0.000 0.000 0.223 417 L C 2.139 179.006 176.870 -0.005 0.000 1.140 417 L CA 0.798 55.616 54.840 -0.036 0.000 0.842 417 L CB -0.314 41.752 42.059 0.012 0.000 0.953 417 L HN 0.326 nan 8.230 nan 0.000 0.452 418 N N 1.238 119.941 118.700 0.004 0.000 2.137 418 N HA -0.248 4.492 4.740 0.000 0.000 0.190 418 N C 1.531 177.044 175.510 0.005 0.000 1.017 418 N CA 1.725 54.787 53.050 0.020 0.000 0.859 418 N CB -0.554 37.949 38.487 0.028 0.000 1.002 418 N HN 0.404 nan 8.380 nan 0.000 0.428 419 L N 0.056 121.269 121.223 -0.016 0.000 2.567 419 L HA 0.227 4.567 4.340 0.000 0.000 0.225 419 L C 0.460 177.313 176.870 -0.028 0.000 1.119 419 L CA -0.688 54.139 54.840 -0.021 0.000 0.871 419 L CB -0.331 41.712 42.059 -0.027 0.000 1.036 419 L HN 0.030 nan 8.230 nan 0.000 0.459 420 L N 2.300 123.499 121.223 -0.039 0.000 2.954 420 L HA -0.112 4.228 4.340 0.000 0.000 0.316 420 L C 1.162 178.032 176.870 -0.001 0.000 1.192 420 L CA 1.569 56.391 54.840 -0.029 0.000 0.863 420 L CB -0.382 41.675 42.059 -0.003 0.000 1.198 420 L HN 0.468 nan 8.230 nan 0.000 0.519 421 G N 2.544 111.356 108.800 0.022 0.000 2.259 421 G HA2 -0.264 3.696 3.960 0.000 0.000 0.217 421 G HA3 -0.264 3.696 3.960 0.000 0.000 0.217 421 G C 0.702 175.619 174.900 0.029 0.000 1.001 421 G CA 0.360 45.478 45.100 0.030 0.000 0.627 421 G HN 0.677 nan 8.290 nan 0.000 0.501 422 Q N 0.071 119.884 119.800 0.021 0.000 2.392 422 Q HA 0.255 4.595 4.340 0.000 0.000 0.203 422 Q C 1.157 177.175 176.000 0.031 0.000 0.917 422 Q CA 0.974 56.789 55.803 0.020 0.000 0.939 422 Q CB 0.465 29.209 28.738 0.009 0.000 1.063 422 Q HN 0.822 nan 8.270 nan 0.000 0.516 423 R N -1.190 119.340 120.500 0.050 0.000 2.741 423 R HA 0.123 4.463 4.340 0.000 0.000 0.274 423 R C -1.285 175.090 176.300 0.126 0.000 1.029 423 R CA -0.801 55.340 56.100 0.068 0.000 0.880 423 R CB 0.463 30.796 30.300 0.055 0.000 1.264 423 R HN -0.073 nan 8.270 nan 0.000 0.465 424 Q N -0.426 119.450 119.800 0.127 0.000 2.402 424 Q HA -0.121 4.219 4.340 0.000 0.000 0.356 424 Q C -1.555 174.532 176.000 0.145 0.000 1.344 424 Q CA 0.498 56.391 55.803 0.150 0.000 1.062 424 Q CB -0.896 28.002 28.738 0.265 0.000 1.268 424 Q HN 0.542 nan 8.270 nan 0.000 0.383 425 P HA -0.153 nan 4.420 nan 0.000 0.228 425 P C 0.411 177.730 177.300 0.032 0.000 1.151 425 P CA 1.152 64.295 63.100 0.072 0.000 0.770 425 P CB 0.276 32.005 31.700 0.049 0.000 0.786 426 E N -0.053 120.153 120.200 0.010 0.000 2.107 426 E HA -0.044 4.306 4.350 0.000 0.000 0.191 426 E C 1.989 178.535 176.600 -0.090 0.000 0.982 426 E CA 1.019 57.402 56.400 -0.027 0.000 0.809 426 E CB -0.544 29.142 29.700 -0.023 0.000 0.756 426 E HN 0.338 nan 8.360 nan 0.000 0.459 427 I N -1.573 118.897 120.570 -0.168 0.000 3.790 427 I HA 0.037 4.207 4.170 0.000 0.000 0.305 427 I C 1.074 176.843 176.117 -0.580 0.000 1.253 427 I CA 0.483 61.518 61.300 -0.441 0.000 1.355 427 I CB 0.243 37.805 38.000 -0.731 0.000 1.137 427 I HN 0.043 nan 8.210 nan 0.000 0.435 428 Y N 1.145 121.463 120.300 0.029 0.000 2.430 428 Y HA 0.458 5.008 4.550 0.000 0.000 0.254 428 Y C 1.444 177.367 175.900 0.038 0.000 1.088 428 Y CA 0.330 58.454 58.100 0.040 0.000 1.267 428 Y CB 0.758 39.243 38.460 0.043 0.000 1.204 428 Y HN 0.174 nan 8.280 nan 0.000 0.515 429 G N 0.761 109.641 108.800 0.134 0.000 2.627 429 G HA2 -0.212 3.748 3.960 0.000 0.000 0.214 429 G HA3 -0.212 3.748 3.960 0.000 0.000 0.214 429 G C 0.434 175.384 174.900 0.085 0.000 1.331 429 G CA -0.025 45.128 45.100 0.088 0.000 0.891 429 G HN 0.499 nan 8.290 nan 0.000 0.539 430 S N -1.071 114.660 115.700 0.052 0.000 2.733 430 S HA 0.320 4.790 4.470 0.000 0.000 0.247 430 S C -0.060 174.552 174.600 0.020 0.000 1.043 430 S CA 0.758 58.979 58.200 0.036 0.000 1.066 430 S CB 0.505 63.720 63.200 0.025 0.000 1.045 430 S HN 0.690 nan 8.310 nan 0.000 0.586 431 D N 3.932 124.343 120.400 0.018 0.000 2.389 431 D HA 0.312 4.952 4.640 0.000 0.000 0.247 431 D C 0.774 177.070 176.300 -0.007 0.000 1.128 431 D CA 0.461 54.458 54.000 -0.006 0.000 0.884 431 D CB 1.479 42.268 40.800 -0.017 0.000 1.194 431 D HN 0.491 nan 8.370 nan 0.000 0.441 432 T N -0.865 113.672 114.554 -0.028 0.000 2.888 432 T HA 0.221 4.571 4.350 0.000 0.000 0.283 432 T C 1.306 175.977 174.700 -0.048 0.000 1.013 432 T CA -0.825 61.260 62.100 -0.025 0.000 0.938 432 T CB 0.752 69.605 68.868 -0.024 0.000 1.298 432 T HN 0.094 nan 8.240 nan 0.000 0.580 433 L N 1.125 122.331 121.223 -0.029 0.000 2.005 433 L HA 0.137 4.477 4.340 0.000 0.000 0.207 433 L C 2.967 179.766 176.870 -0.119 0.000 1.072 433 L CA 2.265 57.094 54.840 -0.019 0.000 0.744 433 L CB -1.548 40.547 42.059 0.061 0.000 0.895 433 L HN 0.932 nan 8.230 nan 0.000 0.433 434 A N -0.506 122.254 122.820 -0.101 0.000 1.929 434 A HA -0.357 3.963 4.320 0.000 0.000 0.221 434 A C 2.014 179.476 177.584 -0.205 0.000 1.211 434 A CA 2.482 54.430 52.037 -0.149 0.000 0.657 434 A CB -1.052 17.893 19.000 -0.090 0.000 0.827 434 A HN 0.565 nan 8.150 nan 0.000 0.462 435 D N -0.605 119.699 120.400 -0.160 0.000 2.097 435 D HA -0.075 4.565 4.640 0.000 0.000 0.197 435 D C 2.163 178.329 176.300 -0.224 0.000 0.984 435 D CA 1.480 55.386 54.000 -0.158 0.000 0.826 435 D CB -0.731 40.009 40.800 -0.100 0.000 0.973 435 D HN 0.239 nan 8.370 nan 0.000 0.460 436 V N 1.448 121.204 119.914 -0.264 0.000 2.282 436 V HA -0.290 3.830 4.120 0.000 0.000 0.249 436 V C 2.520 178.264 176.094 -0.583 0.000 1.057 436 V CA 2.220 64.286 62.300 -0.390 0.000 1.032 436 V CB -0.625 30.925 31.823 -0.455 0.000 0.645 436 V HN 0.282 nan 8.190 nan 0.000 0.447 437 E N 0.401 120.061 120.200 -0.901 0.000 2.058 437 E HA -0.267 4.083 4.350 0.000 0.000 0.194 437 E C 2.209 178.410 176.600 -0.664 0.000 0.997 437 E CA 1.625 57.140 56.400 -1.476 0.000 0.801 437 E CB -0.320 28.590 29.700 -1.316 0.000 0.746 437 E HN 0.549 nan 8.360 nan 0.000 0.450 438 A N 1.307 123.880 122.820 -0.412 0.000 1.865 438 A HA -0.193 4.127 4.320 0.000 0.000 0.217 438 A C 2.290 179.770 177.584 -0.174 0.000 1.191 438 A CA 1.595 53.490 52.037 -0.236 0.000 0.623 438 A CB -0.988 17.909 19.000 -0.172 0.000 0.826 438 A HN 0.384 nan 8.150 nan 0.000 0.444 439 L N -0.720 120.400 121.223 -0.171 0.000 2.137 439 L HA -0.327 4.013 4.340 0.000 0.000 0.213 439 L C 2.542 179.368 176.870 -0.073 0.000 1.085 439 L CA 1.524 56.299 54.840 -0.109 0.000 0.760 439 L CB -0.509 41.489 42.059 -0.103 0.000 0.893 439 L HN 0.576 nan 8.230 nan 0.000 0.434 440 C N -2.111 117.124 119.300 -0.108 0.000 2.492 440 C HA -0.017 4.443 4.460 0.000 0.000 0.279 440 C C 2.655 177.641 174.990 -0.007 0.000 1.335 440 C CA 0.075 59.086 59.018 -0.013 0.000 1.734 440 C CB -0.302 27.476 27.740 0.062 0.000 2.027 440 C HN 0.377 nan 8.230 nan 0.000 0.496 441 V N 1.587 121.462 119.914 -0.064 0.000 2.392 441 V HA -0.260 3.860 4.120 0.000 0.000 0.249 441 V C 2.431 178.520 176.094 -0.008 0.000 1.059 441 V CA 2.079 64.356 62.300 -0.038 0.000 1.051 441 V CB -0.787 30.994 31.823 -0.070 0.000 0.658 441 V HN 0.561 nan 8.190 nan 0.000 0.455 442 K N 0.539 120.930 120.400 -0.015 0.000 1.973 442 K HA -0.141 4.179 4.320 0.000 0.000 0.212 442 K C 2.343 178.975 176.600 0.053 0.000 1.047 442 K CA 1.579 57.870 56.287 0.007 0.000 0.937 442 K CB -0.560 31.936 32.500 -0.007 0.000 0.721 442 K HN 0.388 nan 8.250 nan 0.000 0.440 443 A N 1.001 123.861 122.820 0.066 0.000 1.892 443 A HA -0.233 4.087 4.320 0.000 0.000 0.218 443 A C 2.342 180.034 177.584 0.179 0.000 1.188 443 A CA 2.414 54.527 52.037 0.127 0.000 0.631 443 A CB -1.152 17.894 19.000 0.075 0.000 0.822 443 A HN 0.526 nan 8.150 nan 0.000 0.447 444 A N -0.382 122.503 122.820 0.108 0.000 1.858 444 A HA 0.154 4.474 4.320 0.000 0.000 0.216 444 A C 2.572 180.231 177.584 0.124 0.000 1.190 444 A CA 2.389 54.491 52.037 0.109 0.000 0.617 444 A CB -1.226 17.818 19.000 0.073 0.000 0.827 444 A HN 1.195 nan 8.150 nan 0.000 0.443 445 A N 0.060 122.927 122.820 0.079 0.000 1.873 445 A HA 0.047 4.367 4.320 0.000 0.000 0.218 445 A C 2.521 180.134 177.584 0.047 0.000 1.193 445 A CA 2.602 54.668 52.037 0.048 0.000 0.629 445 A CB -1.308 17.707 19.000 0.024 0.000 0.826 445 A HN 1.323 nan 8.150 nan 0.000 0.447 446 A N -1.860 120.995 122.820 0.059 0.000 2.093 446 A HA -0.225 4.095 4.320 0.000 0.000 0.222 446 A C 1.696 179.170 177.584 -0.183 0.000 1.162 446 A CA 1.752 53.773 52.037 -0.028 0.000 0.655 446 A CB -0.771 18.242 19.000 0.022 0.000 0.805 446 A HN 0.744 nan 8.150 nan 0.000 0.461 447 H N -2.377 116.707 119.070 0.023 0.000 2.674 447 H HA 0.317 4.873 4.556 0.000 0.000 0.274 447 H C 1.322 176.662 175.328 0.020 0.000 1.121 447 H CA 0.415 56.478 56.048 0.025 0.000 1.132 447 H CB 0.342 30.125 29.762 0.035 0.000 1.606 447 H HN 0.641 nan 8.280 nan 0.000 0.558 448 G N 0.864 109.709 108.800 0.075 0.000 2.132 448 G HA2 -0.195 3.765 3.960 0.000 0.000 0.228 448 G HA3 -0.195 3.765 3.960 0.000 0.000 0.228 448 G C 0.458 175.386 174.900 0.047 0.000 1.000 448 G CA 0.168 45.294 45.100 0.044 0.000 0.693 448 G HN 0.751 nan 8.290 nan 0.000 0.515 449 G N -1.714 107.122 108.800 0.059 0.000 2.975 449 G HA2 1.013 4.973 3.960 0.000 0.000 0.291 449 G HA3 1.013 4.973 3.960 0.000 0.000 0.291 449 G C -0.324 174.597 174.900 0.035 0.000 1.334 449 G CA 0.818 45.944 45.100 0.044 0.000 0.843 449 G HN 1.380 nan 8.290 nan 0.000 0.548 450 T N -2.713 111.856 114.554 0.025 0.000 2.865 450 T HA 0.743 5.093 4.350 0.000 0.000 0.294 450 T C -0.724 173.997 174.700 0.035 0.000 1.119 450 T CA -0.399 61.712 62.100 0.019 0.000 1.007 450 T CB 1.358 70.222 68.868 -0.006 0.000 1.225 450 T HN 1.760 nan 8.240 nan 0.000 0.515 451 V N -1.288 118.652 119.914 0.043 0.000 2.588 451 V HA 0.747 4.867 4.120 0.000 0.000 0.304 451 V C -1.607 174.537 176.094 0.084 0.000 1.042 451 V CA -0.737 61.616 62.300 0.089 0.000 0.877 451 V CB 1.799 33.703 31.823 0.135 0.000 0.996 451 V HN 0.971 nan 8.190 nan 0.000 0.425 452 D N 4.171 124.638 120.400 0.112 0.000 2.441 452 D HA 0.398 5.038 4.640 0.000 0.000 0.231 452 D C -1.420 174.937 176.300 0.096 0.000 1.073 452 D CA -0.178 53.880 54.000 0.097 0.000 0.850 452 D CB 1.199 42.107 40.800 0.180 0.000 1.062 452 D HN 0.612 nan 8.370 nan 0.000 0.524 453 F N 4.376 124.282 119.950 -0.074 0.000 2.402 453 F HA 0.465 4.992 4.527 0.000 0.000 0.355 453 F C -0.118 175.605 175.800 -0.130 0.000 1.123 453 F CA -0.593 57.359 58.000 -0.079 0.000 1.021 453 F CB 0.656 39.618 39.000 -0.063 0.000 1.160 453 F HN 0.154 nan 8.300 nan 0.000 0.451 454 R N 3.750 124.054 120.500 -0.328 0.000 2.867 454 R HA 0.534 4.874 4.340 0.000 0.000 0.268 454 R C -1.457 174.758 176.300 -0.142 0.000 1.014 454 R CA -1.243 54.685 56.100 -0.287 0.000 0.946 454 R CB 2.313 32.149 30.300 -0.773 0.000 1.208 454 R HN 0.472 nan 8.270 nan 0.000 0.477 455 Q N 1.039 120.891 119.800 0.087 0.000 2.379 455 Q HA 0.456 4.796 4.340 0.000 0.000 0.278 455 Q C -1.795 174.407 176.000 0.338 0.000 1.068 455 Q CA -0.306 55.594 55.803 0.162 0.000 0.816 455 Q CB 2.788 31.594 28.738 0.115 0.000 1.387 455 Q HN 0.619 nan 8.270 nan 0.000 0.413 456 S N 2.366 118.236 115.700 0.283 0.000 2.543 456 S HA 0.425 4.895 4.470 0.000 0.000 0.273 456 S C -0.487 174.193 174.600 0.134 0.000 1.152 456 S CA -0.454 57.888 58.200 0.237 0.000 0.910 456 S CB 0.896 64.175 63.200 0.131 0.000 1.105 456 S HN 0.668 nan 8.310 nan 0.000 0.465 457 N N 1.920 120.656 118.700 0.061 0.000 2.412 457 N HA 0.079 4.819 4.740 0.000 0.000 0.184 457 N C -0.467 175.027 175.510 -0.026 0.000 1.101 457 N CA 0.461 53.464 53.050 -0.078 0.000 0.881 457 N CB 0.006 38.359 38.487 -0.224 0.000 0.969 457 N HN 0.617 nan 8.380 nan 0.000 0.459 458 H N 0.509 119.648 119.070 0.114 0.000 2.519 458 H HA 0.095 4.651 4.556 0.000 0.000 0.316 458 H C 0.832 176.108 175.328 -0.086 0.000 1.065 458 H CA -0.202 55.860 56.048 0.023 0.000 1.264 458 H CB 2.128 31.833 29.762 -0.095 0.000 1.413 458 H HN 0.198 nan 8.280 nan 0.000 0.465 459 E N 3.082 123.173 120.200 -0.182 0.000 2.110 459 E HA -0.109 4.241 4.350 0.000 0.000 0.193 459 E C 1.859 178.258 176.600 -0.335 0.000 0.988 459 E CA 1.010 57.073 56.400 -0.562 0.000 0.804 459 E CB -0.012 29.129 29.700 -0.931 0.000 0.745 459 E HN 0.897 nan 8.360 nan 0.000 0.458 460 G N 0.566 109.211 108.800 -0.258 0.000 2.464 460 G HA2 -0.244 3.716 3.960 0.000 0.000 0.217 460 G HA3 -0.244 3.716 3.960 0.000 0.000 0.217 460 G C 1.368 176.060 174.900 -0.347 0.000 1.138 460 G CA 0.592 45.533 45.100 -0.265 0.000 0.793 460 G HN 0.352 nan 8.290 nan 0.000 0.539 461 E N -0.021 119.940 120.200 -0.399 0.000 2.152 461 E HA 0.024 4.374 4.350 0.000 0.000 0.192 461 E C 2.312 178.346 176.600 -0.943 0.000 0.983 461 E CA 0.206 56.176 56.400 -0.716 0.000 0.818 461 E CB -0.149 29.104 29.700 -0.745 0.000 0.758 461 E HN 0.425 nan 8.360 nan 0.000 0.467 462 L N 0.104 121.022 121.223 -0.508 0.000 2.141 462 L HA -0.137 4.203 4.340 0.000 0.000 0.209 462 L C 2.374 179.137 176.870 -0.180 0.000 1.094 462 L CA 0.486 55.192 54.840 -0.223 0.000 0.763 462 L CB -0.181 41.855 42.059 -0.038 0.000 0.908 462 L HN 0.091 nan 8.230 nan 0.000 0.437 463 V N -0.402 119.335 119.914 -0.295 0.000 2.323 463 V HA -0.250 3.870 4.120 0.000 0.000 0.244 463 V C 2.116 177.901 176.094 -0.515 0.000 1.041 463 V CA 1.729 63.801 62.300 -0.381 0.000 1.025 463 V CB -0.457 31.111 31.823 -0.425 0.000 0.656 463 V HN 0.403 nan 8.190 nan 0.000 0.451 464 D N -0.542 119.587 120.400 -0.451 0.000 2.127 464 D HA -0.226 4.414 4.640 0.000 0.000 0.190 464 D C 1.908 178.193 176.300 -0.025 0.000 1.000 464 D CA 1.547 55.374 54.000 -0.288 0.000 0.839 464 D CB -0.359 40.257 40.800 -0.306 0.000 0.955 464 D HN 0.510 nan 8.370 nan 0.000 0.446 465 W N 0.853 122.088 121.300 -0.109 0.000 2.392 465 W HA 0.035 4.695 4.660 0.000 0.000 0.279 465 W C 2.325 178.780 176.519 -0.106 0.000 1.225 465 W CA 0.038 57.327 57.345 -0.095 0.000 1.233 465 W CB -0.880 28.526 29.460 -0.091 0.000 1.122 465 W HN 0.086 nan 8.180 nan 0.000 0.561 466 I N -1.501 119.146 120.570 0.128 0.000 2.400 466 I HA -0.232 3.938 4.170 0.000 0.000 0.248 466 I C 2.339 178.553 176.117 0.161 0.000 1.109 466 I CA 0.996 62.348 61.300 0.088 0.000 1.425 466 I CB -0.762 37.271 38.000 0.056 0.000 1.094 466 I HN -0.029 nan 8.210 nan 0.000 0.425 467 H N 0.521 119.603 119.070 0.019 0.000 2.289 467 H HA -0.282 4.274 4.556 0.000 0.000 0.294 467 H C 2.209 177.551 175.328 0.024 0.000 1.095 467 H CA 1.846 57.903 56.048 0.015 0.000 1.256 467 H CB -0.045 29.721 29.762 0.008 0.000 1.359 467 H HN 0.393 nan 8.280 nan 0.000 0.487 468 E N 0.822 121.127 120.200 0.174 0.000 2.021 468 E HA -0.238 4.112 4.350 0.000 0.000 0.200 468 E C 2.521 179.129 176.600 0.013 0.000 1.015 468 E CA 1.129 57.586 56.400 0.095 0.000 0.824 468 E CB -0.153 29.604 29.700 0.095 0.000 0.762 468 E HN 0.441 nan 8.360 nan 0.000 0.454 469 A N 1.321 124.062 122.820 -0.131 0.000 1.978 469 A HA -0.250 4.070 4.320 0.000 0.000 0.220 469 A C 2.174 179.764 177.584 0.010 0.000 1.170 469 A CA 1.798 53.678 52.037 -0.261 0.000 0.636 469 A CB -0.757 18.044 19.000 -0.332 0.000 0.810 469 A HN 0.365 nan 8.150 nan 0.000 0.448 470 R N -0.330 120.188 120.500 0.030 0.000 2.153 470 R HA -0.228 4.112 4.340 0.000 0.000 0.252 470 R C 1.550 177.884 176.300 0.056 0.000 1.158 470 R CA 2.315 58.442 56.100 0.046 0.000 0.975 470 R CB -0.394 29.930 30.300 0.040 0.000 0.871 470 R HN 0.623 nan 8.270 nan 0.000 0.450 471 L N -3.631 117.636 121.223 0.074 0.000 2.609 471 L HA 0.385 4.725 4.340 0.000 0.000 0.230 471 L C 1.009 177.947 176.870 0.113 0.000 1.064 471 L CA 0.282 55.168 54.840 0.077 0.000 0.873 471 L CB 0.012 42.105 42.059 0.058 0.000 1.139 471 L HN -0.126 nan 8.230 nan 0.000 0.490 472 N N -1.128 117.696 118.700 0.207 0.000 2.205 472 N HA 0.149 4.889 4.740 0.000 0.000 0.201 472 N C -0.592 175.071 175.510 0.256 0.000 1.128 472 N CA 0.110 53.312 53.050 0.253 0.000 0.867 472 N CB 0.377 39.044 38.487 0.301 0.000 0.996 472 N HN 0.423 nan 8.380 nan 0.000 0.503 473 H N -1.632 117.450 119.070 0.019 0.000 2.946 473 H HA 0.249 4.805 4.556 0.000 0.000 0.365 473 H C 0.694 176.034 175.328 0.019 0.000 1.197 473 H CA -1.229 54.829 56.048 0.016 0.000 1.131 473 H CB 1.142 30.913 29.762 0.015 0.000 1.849 473 H HN 0.034 nan 8.280 nan 0.000 0.555 474 C N -0.326 119.054 119.300 0.133 0.000 2.697 474 C HA 0.746 5.206 4.460 0.000 0.000 0.267 474 C C 0.859 175.897 174.990 0.080 0.000 1.278 474 C CA 0.387 59.453 59.018 0.081 0.000 1.708 474 C CB -1.263 26.506 27.740 0.049 0.000 1.860 474 C HN 0.965 nan 8.230 nan 0.000 0.589 475 G N 0.531 109.393 108.800 0.103 0.000 2.358 475 G HA2 0.400 4.360 3.960 0.000 0.000 0.301 475 G HA3 0.400 4.360 3.960 0.000 0.000 0.301 475 G C -1.365 173.571 174.900 0.061 0.000 1.539 475 G CA -0.733 44.408 45.100 0.069 0.000 0.893 475 G HN 0.438 nan 8.290 nan 0.000 0.636 476 I N 0.600 121.191 120.570 0.034 0.000 2.354 476 I HA 0.519 4.689 4.170 0.000 0.000 0.292 476 I C -0.134 175.988 176.117 0.008 0.000 0.989 476 I CA -1.161 60.148 61.300 0.016 0.000 1.188 476 I CB 1.566 39.568 38.000 0.003 0.000 1.342 476 I HN 0.171 nan 8.210 nan 0.000 0.457 477 V N 7.323 127.243 119.914 0.009 0.000 2.350 477 V HA 0.453 4.573 4.120 0.000 0.000 0.276 477 V C 0.003 176.072 176.094 -0.042 0.000 1.028 477 V CA -0.451 61.843 62.300 -0.010 0.000 0.860 477 V CB 1.998 33.846 31.823 0.042 0.000 0.990 477 V HN 0.619 nan 8.190 nan 0.000 0.453 478 I N 4.311 124.829 120.570 -0.086 0.000 2.498 478 I HA 0.517 4.687 4.170 0.000 0.000 0.290 478 I C -0.772 175.236 176.117 -0.182 0.000 1.032 478 I CA -0.551 60.691 61.300 -0.097 0.000 1.073 478 I CB 2.096 40.067 38.000 -0.049 0.000 1.251 478 I HN 0.606 nan 8.210 nan 0.000 0.426 479 N N 8.987 127.604 118.700 -0.138 0.000 2.707 479 N HA 0.404 5.144 4.740 0.000 0.000 0.235 479 N C -2.204 173.283 175.510 -0.039 0.000 1.028 479 N CA -2.429 50.535 53.050 -0.145 0.000 0.906 479 N CB 1.311 39.748 38.487 -0.084 0.000 1.131 479 N HN 0.275 nan 8.380 nan 0.000 0.509 480 P HA -0.016 nan 4.420 nan 0.000 0.228 480 P C 0.553 177.860 177.300 0.011 0.000 1.151 480 P CA 0.827 63.952 63.100 0.041 0.000 0.770 480 P CB 0.130 31.864 31.700 0.057 0.000 0.786 481 A N 0.535 123.357 122.820 0.004 0.000 5.481 481 A HA -0.321 3.999 4.320 0.000 0.000 0.318 481 A C 2.004 179.530 177.584 -0.097 0.000 1.837 481 A CA 1.931 53.953 52.037 -0.024 0.000 0.717 481 A CB -2.114 16.838 19.000 -0.080 0.000 1.349 481 A HN 0.294 nan 8.150 nan 0.000 0.388 482 A N -2.423 120.305 122.820 -0.153 0.000 2.131 482 A HA 0.060 4.380 4.320 0.000 0.000 0.220 482 A C 1.628 179.194 177.584 -0.030 0.000 1.158 482 A CA 2.207 54.210 52.037 -0.057 0.000 0.665 482 A CB -0.696 18.238 19.000 -0.110 0.000 0.795 482 A HN 0.916 nan 8.150 nan 0.000 0.460 483 Y N -0.416 119.861 120.300 -0.038 0.000 2.466 483 Y HA 0.003 4.553 4.550 0.000 0.000 0.272 483 Y C 2.276 178.165 175.900 -0.018 0.000 1.169 483 Y CA 0.050 58.145 58.100 -0.008 0.000 1.285 483 Y CB 0.300 38.752 38.460 -0.013 0.000 1.078 483 Y HN 0.324 nan 8.280 nan 0.000 0.523 484 S N -0.845 114.846 115.700 -0.015 0.000 2.406 484 S HA -0.143 4.327 4.470 0.000 0.000 0.228 484 S C 1.233 175.816 174.600 -0.028 0.000 1.020 484 S CA 1.041 59.198 58.200 -0.073 0.000 0.965 484 S CB -0.209 62.882 63.200 -0.181 0.000 0.798 484 S HN 0.573 nan 8.310 nan 0.000 0.488 485 H N 0.835 120.053 119.070 0.246 0.000 2.520 485 H HA 0.163 4.719 4.556 0.000 0.000 0.279 485 H C 2.410 178.003 175.328 0.443 0.000 0.990 485 H CA 1.659 57.865 56.048 0.263 0.000 1.288 485 H CB -0.460 29.467 29.762 0.275 0.000 1.446 485 H HN 0.604 nan 8.280 nan 0.000 0.538 486 T N -2.663 112.184 114.554 0.488 0.000 3.000 486 T HA 0.094 4.444 4.350 0.000 0.000 0.248 486 T C 1.169 175.980 174.700 0.184 0.000 1.034 486 T CA -0.054 62.285 62.100 0.398 0.000 1.060 486 T CB -0.057 68.981 68.868 0.283 0.000 0.983 486 T HN 0.040 nan 8.240 nan 0.000 0.482 487 S N 1.256 117.040 115.700 0.141 0.000 2.409 487 S HA 0.426 4.896 4.470 0.000 0.000 0.308 487 S C 1.067 175.536 174.600 -0.219 0.000 1.080 487 S CA -0.654 57.494 58.200 -0.087 0.000 1.081 487 S CB 0.516 63.671 63.200 -0.075 0.000 1.009 487 S HN 0.256 nan 8.310 nan 0.000 0.502 488 V N 5.804 125.447 119.914 -0.452 0.000 2.591 488 V HA -0.072 4.048 4.120 0.000 0.000 0.249 488 V C 2.649 178.631 176.094 -0.188 0.000 1.053 488 V CA 1.837 63.873 62.300 -0.440 0.000 1.068 488 V CB -1.191 30.340 31.823 -0.486 0.000 0.689 488 V HN 0.916 nan 8.190 nan 0.000 0.462 489 A N 0.555 123.271 122.820 -0.173 0.000 1.869 489 A HA -0.272 4.048 4.320 0.000 0.000 0.218 489 A C 2.184 179.710 177.584 -0.097 0.000 1.203 489 A CA 2.422 54.382 52.037 -0.129 0.000 0.638 489 A CB -0.635 18.266 19.000 -0.165 0.000 0.831 489 A HN 0.487 nan 8.150 nan 0.000 0.450 490 I N -0.872 119.634 120.570 -0.107 0.000 2.252 490 I HA -0.213 3.957 4.170 0.000 0.000 0.245 490 I C 2.463 178.573 176.117 -0.012 0.000 1.102 490 I CA 1.299 62.560 61.300 -0.065 0.000 1.385 490 I CB -0.339 37.630 38.000 -0.052 0.000 1.064 490 I HN 0.473 nan 8.210 nan 0.000 0.414 491 L N 1.045 122.269 121.223 0.002 0.000 2.013 491 L HA -0.277 4.063 4.340 0.000 0.000 0.212 491 L C 1.865 178.750 176.870 0.027 0.000 1.073 491 L CA 2.136 56.998 54.840 0.038 0.000 0.753 491 L CB -0.825 41.280 42.059 0.076 0.000 0.890 491 L HN 0.179 nan 8.230 nan 0.000 0.432 492 D N -0.268 120.136 120.400 0.006 0.000 2.269 492 D HA -0.024 4.616 4.640 0.000 0.000 0.208 492 D C 2.210 178.539 176.300 0.048 0.000 0.963 492 D CA 1.166 55.178 54.000 0.019 0.000 0.864 492 D CB -0.062 40.739 40.800 0.003 0.000 0.936 492 D HN 0.546 nan 8.370 nan 0.000 0.505 493 A N 0.427 123.276 122.820 0.048 0.000 1.972 493 A HA -0.117 4.203 4.320 0.000 0.000 0.219 493 A C 2.256 179.898 177.584 0.097 0.000 1.169 493 A CA 0.910 53.013 52.037 0.109 0.000 0.635 493 A CB -0.475 18.538 19.000 0.022 0.000 0.810 493 A HN 0.220 nan 8.150 nan 0.000 0.446 494 L N -1.052 120.205 121.223 0.056 0.000 2.168 494 L HA -0.058 4.282 4.340 0.000 0.000 0.203 494 L C 2.081 178.975 176.870 0.040 0.000 1.078 494 L CA 0.470 55.338 54.840 0.046 0.000 0.780 494 L CB -0.571 41.510 42.059 0.036 0.000 0.939 494 L HN 0.282 nan 8.230 nan 0.000 0.451 495 N N 0.270 118.993 118.700 0.038 0.000 2.182 495 N HA -0.210 4.530 4.740 0.000 0.000 0.192 495 N C 1.807 177.331 175.510 0.023 0.000 1.007 495 N CA 2.161 55.230 53.050 0.030 0.000 0.873 495 N CB -0.439 38.066 38.487 0.029 0.000 0.998 495 N HN 0.458 nan 8.380 nan 0.000 0.436 496 T N -3.052 111.516 114.554 0.024 0.000 3.085 496 T HA 0.017 4.367 4.350 0.000 0.000 0.263 496 T C 1.475 176.175 174.700 -0.000 0.000 1.127 496 T CA 0.257 62.358 62.100 0.001 0.000 1.103 496 T CB -0.578 68.273 68.868 -0.027 0.000 0.921 496 T HN 0.133 nan 8.240 nan 0.000 0.510 497 C N 3.095 122.405 119.300 0.017 0.000 2.329 497 C HA 0.285 4.745 4.460 0.000 0.000 0.399 497 C C 0.166 175.166 174.990 0.016 0.000 1.323 497 C CA -1.645 57.384 59.018 0.019 0.000 1.721 497 C CB -2.615 25.143 27.740 0.030 0.000 2.124 497 C HN 0.558 nan 8.230 nan 0.000 0.585 498 D N 0.776 121.182 120.400 0.010 0.000 2.730 498 D HA 0.304 4.944 4.640 0.000 0.000 0.225 498 D C 1.437 177.745 176.300 0.014 0.000 1.107 498 D CA 2.004 56.011 54.000 0.011 0.000 0.837 498 D CB 0.252 41.056 40.800 0.007 0.000 1.171 498 D HN 0.596 nan 8.370 nan 0.000 0.498 499 G N 1.192 110.002 108.800 0.016 0.000 2.186 499 G HA2 -0.308 3.652 3.960 0.000 0.000 0.266 499 G HA3 -0.308 3.652 3.960 0.000 0.000 0.266 499 G C 0.162 175.075 174.900 0.020 0.000 0.982 499 G CA 0.152 45.262 45.100 0.017 0.000 0.670 499 G HN 0.463 nan 8.290 nan 0.000 0.533 500 L N 1.368 122.605 121.223 0.023 0.000 2.350 500 L HA 0.689 5.029 4.340 0.000 0.000 0.275 500 L C -1.973 174.912 176.870 0.025 0.000 1.099 500 L CA -2.142 52.715 54.840 0.028 0.000 0.808 500 L CB 0.951 43.029 42.059 0.032 0.000 1.149 500 L HN -0.097 nan 8.230 nan 0.000 0.442 501 P HA 0.277 nan 4.420 nan 0.000 0.282 501 P C -1.458 175.854 177.300 0.020 0.000 1.262 501 P CA -0.235 62.878 63.100 0.021 0.000 0.773 501 P CB 1.118 32.831 31.700 0.022 0.000 0.879 502 V N 4.368 124.290 119.914 0.014 0.000 2.604 502 V HA 0.503 4.623 4.120 0.000 0.000 0.305 502 V C -0.095 175.998 176.094 -0.002 0.000 1.043 502 V CA -0.738 61.566 62.300 0.007 0.000 0.888 502 V CB 2.337 34.165 31.823 0.008 0.000 0.995 502 V HN 0.195 nan 8.190 nan 0.000 0.429 503 V N 3.075 122.980 119.914 -0.015 0.000 2.531 503 V HA 0.437 4.557 4.120 0.000 0.000 0.301 503 V C -0.206 175.844 176.094 -0.073 0.000 1.034 503 V CA -0.593 61.690 62.300 -0.029 0.000 0.865 503 V CB 1.846 33.660 31.823 -0.016 0.000 0.995 503 V HN 0.985 nan 8.190 nan 0.000 0.424 504 E N 3.461 123.604 120.200 -0.096 0.000 2.227 504 E HA 0.608 4.958 4.350 0.000 0.000 0.282 504 E C -1.494 174.938 176.600 -0.279 0.000 1.015 504 E CA -0.369 55.915 56.400 -0.194 0.000 0.823 504 E CB 1.785 31.380 29.700 -0.175 0.000 1.081 504 E HN 0.498 nan 8.360 nan 0.000 0.396 505 V N 5.109 124.771 119.914 -0.420 0.000 2.604 505 V HA 0.318 4.438 4.120 0.000 0.000 0.305 505 V C -0.657 175.080 176.094 -0.595 0.000 1.043 505 V CA -0.829 61.193 62.300 -0.463 0.000 0.888 505 V CB 1.738 33.228 31.823 -0.554 0.000 0.995 505 V HN 0.685 nan 8.190 nan 0.000 0.429 506 H N 4.406 123.399 119.070 -0.128 0.000 2.658 506 H HA 0.484 5.040 4.556 0.000 0.000 0.337 506 H C 0.814 176.122 175.328 -0.032 0.000 1.009 506 H CA -0.557 55.452 56.048 -0.064 0.000 1.231 506 H CB 2.255 31.992 29.762 -0.041 0.000 1.508 506 H HN 0.505 nan 8.280 nan 0.000 0.517 507 I N 1.294 121.950 120.570 0.143 0.000 2.127 507 I HA -0.245 3.925 4.170 0.000 0.000 0.241 507 I C 1.353 177.538 176.117 0.114 0.000 1.075 507 I CA 1.208 62.608 61.300 0.168 0.000 1.334 507 I CB -0.069 38.118 38.000 0.311 0.000 1.040 507 I HN 0.416 nan 8.210 nan 0.000 0.405 508 S N 1.010 116.769 115.700 0.098 0.000 2.632 508 S HA 0.108 4.578 4.470 0.000 0.000 0.267 508 S C 0.243 174.824 174.600 -0.032 0.000 1.276 508 S CA -0.720 57.453 58.200 -0.046 0.000 0.998 508 S CB 0.921 64.023 63.200 -0.164 0.000 0.953 508 S HN 0.214 nan 8.310 nan 0.000 0.547 509 N N 1.331 119.990 118.700 -0.069 0.000 2.508 509 N HA 0.095 4.835 4.740 0.000 0.000 0.253 509 N C 1.164 176.556 175.510 -0.196 0.000 1.145 509 N CA -0.588 52.411 53.050 -0.085 0.000 0.973 509 N CB -0.486 37.984 38.487 -0.028 0.000 1.305 509 N HN 0.763 nan 8.380 nan 0.000 0.506 510 I N 0.394 120.757 120.570 -0.344 0.000 2.423 510 I HA -0.206 3.964 4.170 0.000 0.000 0.254 510 I C 0.872 176.679 176.117 -0.517 0.000 1.151 510 I CA 1.243 62.288 61.300 -0.426 0.000 1.421 510 I CB -0.312 37.365 38.000 -0.538 0.000 1.079 510 I HN 0.328 nan 8.210 nan 0.000 0.431 511 H N 1.658 120.536 119.070 -0.320 0.000 2.567 511 H HA 0.033 4.589 4.556 0.000 0.000 0.276 511 H C 1.132 176.198 175.328 -0.437 0.000 1.016 511 H CA 0.817 56.540 56.048 -0.543 0.000 1.186 511 H CB -0.315 29.256 29.762 -0.317 0.000 1.351 511 H HN 0.701 nan 8.280 nan 0.000 0.605 512 Q N 0.054 119.746 119.800 -0.180 0.000 2.246 512 Q HA 0.194 4.534 4.340 0.000 0.000 0.222 512 Q C 0.782 176.764 176.000 -0.031 0.000 0.851 512 Q CA -0.116 55.634 55.803 -0.088 0.000 0.945 512 Q CB 1.312 30.014 28.738 -0.061 0.000 1.122 512 Q HN 0.283 nan 8.270 nan 0.000 0.508 513 R N 0.917 121.396 120.500 -0.034 0.000 2.748 513 R HA 0.260 4.600 4.340 0.000 0.000 0.220 513 R C -0.354 175.949 176.300 0.006 0.000 1.404 513 R CA -0.902 55.165 56.100 -0.055 0.000 1.039 513 R CB 0.360 30.578 30.300 -0.136 0.000 1.904 513 R HN -0.019 nan 8.270 nan 0.000 0.529 514 E N 2.687 122.760 120.200 -0.211 0.000 2.765 514 E HA -0.104 4.246 4.350 0.000 0.000 0.256 514 E C -1.702 174.513 176.600 -0.643 0.000 0.935 514 E CA -0.333 55.826 56.400 -0.401 0.000 0.954 514 E CB -0.045 29.256 29.700 -0.666 0.000 0.908 514 E HN 0.286 nan 8.360 nan 0.000 0.500 515 P HA -0.266 nan 4.420 nan 0.000 0.219 515 P C 1.110 178.095 177.300 -0.525 0.000 1.151 515 P CA 1.467 63.926 63.100 -1.068 0.000 0.850 515 P CB -0.170 31.234 31.700 -0.494 0.000 0.784 516 F N 0.607 120.382 119.950 -0.291 0.000 2.293 516 F HA -0.006 4.521 4.527 0.000 0.000 0.300 516 F C 1.902 177.485 175.800 -0.362 0.000 1.086 516 F CA 0.619 58.487 58.000 -0.219 0.000 1.375 516 F CB -1.421 37.489 39.000 -0.150 0.000 1.045 516 F HN -0.217 nan 8.300 nan 0.000 0.516 517 R N -0.258 119.726 120.500 -0.860 0.000 2.275 517 R HA 0.035 4.375 4.340 0.000 0.000 0.199 517 R C 1.799 177.949 176.300 -0.249 0.000 0.989 517 R CA 0.821 56.403 56.100 -0.863 0.000 1.016 517 R CB -0.870 29.014 30.300 -0.694 0.000 0.918 517 R HN 0.531 nan 8.270 nan 0.000 0.473 518 H N -0.534 118.378 119.070 -0.263 0.000 2.422 518 H HA -0.112 4.444 4.556 0.000 0.000 0.298 518 H C 0.692 176.042 175.328 0.037 0.000 1.098 518 H CA 0.688 56.688 56.048 -0.080 0.000 1.315 518 H CB 0.067 29.825 29.762 -0.007 0.000 1.382 518 H HN 0.186 nan 8.280 nan 0.000 0.523 519 H N 0.435 119.555 119.070 0.084 0.000 2.472 519 H HA 0.307 4.863 4.556 0.000 0.000 0.338 519 H C -0.992 174.416 175.328 0.132 0.000 1.133 519 H CA -0.352 55.731 56.048 0.059 0.000 1.216 519 H CB 1.992 31.735 29.762 -0.032 0.000 1.497 519 H HN 0.047 nan 8.280 nan 0.000 0.500 520 S N 4.471 119.800 115.700 -0.618 0.000 2.594 520 S HA 0.195 4.665 4.470 0.000 0.000 0.296 520 S C 0.120 174.358 174.600 -0.604 0.000 1.124 520 S CA -0.661 57.297 58.200 -0.404 0.000 1.011 520 S CB 0.608 63.775 63.200 -0.055 0.000 1.016 520 S HN 0.623 nan 8.310 nan 0.000 0.485 521 Y N 3.248 123.389 120.300 -0.265 0.000 2.207 521 Y HA -0.136 4.414 4.550 0.000 0.000 0.287 521 Y C 2.453 178.334 175.900 -0.032 0.000 1.156 521 Y CA 1.627 59.688 58.100 -0.066 0.000 1.182 521 Y CB -0.297 38.196 38.460 0.055 0.000 0.979 521 Y HN 0.602 nan 8.280 nan 0.000 0.521 522 V N -1.062 118.919 119.914 0.112 0.000 2.392 522 V HA -0.307 3.813 4.120 0.000 0.000 0.249 522 V C 2.124 178.245 176.094 0.046 0.000 1.059 522 V CA 2.056 64.399 62.300 0.072 0.000 1.051 522 V CB -0.830 31.020 31.823 0.044 0.000 0.658 522 V HN 0.351 nan 8.190 nan 0.000 0.455 523 S N -0.632 115.086 115.700 0.031 0.000 2.462 523 S HA -0.268 4.202 4.470 0.000 0.000 0.243 523 S C 1.858 176.481 174.600 0.038 0.000 1.003 523 S CA 1.282 59.501 58.200 0.033 0.000 0.970 523 S CB -0.310 62.905 63.200 0.026 0.000 0.762 523 S HN 0.702 nan 8.310 nan 0.000 0.510 524 Q N -0.497 119.335 119.800 0.053 0.000 2.389 524 Q HA 0.114 4.454 4.340 0.000 0.000 0.204 524 Q C 2.192 178.229 176.000 0.062 0.000 0.944 524 Q CA 0.586 56.431 55.803 0.071 0.000 0.908 524 Q CB 0.148 28.956 28.738 0.116 0.000 1.002 524 Q HN 0.219 nan 8.270 nan 0.000 0.493 525 R N 0.524 121.057 120.500 0.054 0.000 2.243 525 R HA 0.249 4.589 4.340 0.000 0.000 0.193 525 R C -0.055 176.263 176.300 0.030 0.000 0.933 525 R CA 0.704 56.830 56.100 0.043 0.000 1.105 525 R CB -0.262 30.064 30.300 0.044 0.000 1.169 525 R HN 0.043 nan 8.270 nan 0.000 0.599 526 A N 1.418 124.252 122.820 0.024 0.000 2.587 526 A HA -0.036 4.284 4.320 0.000 0.000 0.235 526 A C 0.009 177.602 177.584 0.014 0.000 1.044 526 A CA 0.783 52.827 52.037 0.011 0.000 0.754 526 A CB -0.076 18.923 19.000 -0.002 0.000 0.968 526 A HN 0.554 nan 8.150 nan 0.000 0.509 527 D N 1.302 121.709 120.400 0.010 0.000 2.149 527 D HA 0.238 4.878 4.640 0.000 0.000 0.201 527 D C 1.031 177.336 176.300 0.008 0.000 0.972 527 D CA 1.623 55.630 54.000 0.011 0.000 0.835 527 D CB 0.057 40.863 40.800 0.010 0.000 0.966 527 D HN 0.716 nan 8.370 nan 0.000 0.476 528 G N -0.487 108.315 108.800 0.004 0.000 2.481 528 G HA2 0.559 4.519 3.960 0.000 0.000 0.315 528 G HA3 0.559 4.519 3.960 0.000 0.000 0.315 528 G C -1.283 173.617 174.900 0.000 0.000 1.231 528 G CA -0.582 44.520 45.100 0.004 0.000 0.968 528 G HN -0.005 nan 8.290 nan 0.000 0.482 529 V N 0.782 120.704 119.914 0.013 0.000 2.525 529 V HA 0.522 4.642 4.120 0.000 0.000 0.299 529 V C -0.381 175.738 176.094 0.042 0.000 1.034 529 V CA -0.803 61.508 62.300 0.019 0.000 0.863 529 V CB 1.456 33.317 31.823 0.063 0.000 0.999 529 V HN 0.609 nan 8.190 nan 0.000 0.423 530 V N 3.142 123.071 119.914 0.025 0.000 2.459 530 V HA 0.923 5.043 4.120 0.000 0.000 0.295 530 V C 0.335 176.477 176.094 0.079 0.000 1.029 530 V CA -0.393 61.951 62.300 0.073 0.000 0.874 530 V CB 1.552 33.443 31.823 0.113 0.000 0.985 530 V HN 1.078 nan 8.190 nan 0.000 0.438 531 A N 2.856 125.754 122.820 0.129 0.000 2.386 531 A HA 0.821 5.141 4.320 0.000 0.000 0.311 531 A C 0.839 178.487 177.584 0.107 0.000 1.068 531 A CA -0.052 52.069 52.037 0.139 0.000 0.743 531 A CB 1.510 20.596 19.000 0.145 0.000 1.258 531 A HN 2.094 nan 8.150 nan 0.000 0.429 532 G N -0.385 108.462 108.800 0.078 0.000 2.143 532 G HA2 -0.254 3.706 3.960 0.000 0.000 0.249 532 G HA3 -0.254 3.706 3.960 0.000 0.000 0.249 532 G C 0.652 175.593 174.900 0.067 0.000 0.981 532 G CA 0.486 45.618 45.100 0.053 0.000 0.665 532 G HN 1.210 nan 8.290 nan 0.000 0.528 533 C N 1.095 120.446 119.300 0.084 0.000 2.780 533 C HA 0.616 5.076 4.460 0.000 0.000 0.287 533 C C 2.048 177.057 174.990 0.033 0.000 1.288 533 C CA 0.366 59.440 59.018 0.094 0.000 1.713 533 C CB -1.337 26.517 27.740 0.191 0.000 1.955 533 C HN 1.930 nan 8.230 nan 0.000 0.613 534 G N 1.423 110.251 108.800 0.046 0.000 2.601 534 G HA2 -0.274 3.686 3.960 0.000 0.000 0.261 534 G HA3 -0.274 3.686 3.960 0.000 0.000 0.261 534 G C 0.837 175.797 174.900 0.100 0.000 1.289 534 G CA 0.568 45.706 45.100 0.064 0.000 0.920 534 G HN 0.942 nan 8.290 nan 0.000 0.571 535 V N -2.088 117.899 119.914 0.122 0.000 2.594 535 V HA -0.150 3.970 4.120 0.000 0.000 0.253 535 V C 2.606 178.779 176.094 0.132 0.000 1.069 535 V CA 3.039 65.457 62.300 0.196 0.000 1.082 535 V CB -0.920 30.951 31.823 0.081 0.000 0.680 535 V HN 0.914 nan 8.190 nan 0.000 0.469 536 Q N 1.365 121.134 119.800 -0.051 0.000 2.308 536 Q HA -0.114 4.226 4.340 0.000 0.000 0.209 536 Q C 2.130 177.777 176.000 -0.589 0.000 0.985 536 Q CA 1.808 57.433 55.803 -0.298 0.000 0.881 536 Q CB -0.627 27.894 28.738 -0.361 0.000 0.917 536 Q HN 0.750 nan 8.270 nan 0.000 0.443 537 G N -0.404 108.212 108.800 -0.307 0.000 2.418 537 G HA2 -0.281 3.679 3.960 0.000 0.000 0.217 537 G HA3 -0.281 3.679 3.960 0.000 0.000 0.217 537 G C 0.750 175.560 174.900 -0.150 0.000 1.158 537 G CA 0.814 45.778 45.100 -0.227 0.000 0.771 537 G HN 0.458 nan 8.290 nan 0.000 0.545 538 Y N 0.408 120.655 120.300 -0.088 0.000 2.228 538 Y HA -0.174 4.376 4.550 0.000 0.000 0.285 538 Y C 2.970 178.846 175.900 -0.039 0.000 1.178 538 Y CA 1.155 59.240 58.100 -0.025 0.000 1.202 538 Y CB -0.252 38.225 38.460 0.027 0.000 0.974 538 Y HN 0.092 nan 8.280 nan 0.000 0.527 539 V N -1.182 118.735 119.914 0.006 0.000 2.535 539 V HA -0.222 3.898 4.120 0.000 0.000 0.246 539 V C 1.916 178.048 176.094 0.063 0.000 1.045 539 V CA 1.341 63.627 62.300 -0.024 0.000 1.058 539 V CB -0.675 31.075 31.823 -0.120 0.000 0.689 539 V HN 0.377 nan 8.190 nan 0.000 0.461 540 F N 1.098 121.063 119.950 0.025 0.000 2.186 540 F HA -0.066 4.461 4.527 0.000 0.000 0.299 540 F C 2.505 178.288 175.800 -0.029 0.000 1.090 540 F CA 0.873 58.868 58.000 -0.009 0.000 1.307 540 F CB -0.719 38.277 39.000 -0.006 0.000 1.019 540 F HN 0.297 nan 8.300 nan 0.000 0.489 541 G N 0.135 109.023 108.800 0.147 0.000 2.422 541 G HA2 -0.190 3.770 3.960 0.000 0.000 0.218 541 G HA3 -0.190 3.770 3.960 0.000 0.000 0.218 541 G C 1.567 176.495 174.900 0.048 0.000 1.146 541 G CA 1.148 46.285 45.100 0.063 0.000 0.769 541 G HN 0.245 nan 8.290 nan 0.000 0.547 542 V N 0.488 120.432 119.914 0.050 0.000 2.649 542 V HA -0.057 4.063 4.120 0.000 0.000 0.248 542 V C 2.528 178.566 176.094 -0.094 0.000 1.054 542 V CA 1.722 64.027 62.300 0.009 0.000 1.073 542 V CB -0.341 31.505 31.823 0.038 0.000 0.699 542 V HN 0.442 nan 8.190 nan 0.000 0.463 543 E N 0.205 120.324 120.200 -0.134 0.000 2.072 543 E HA -0.224 4.126 4.350 0.000 0.000 0.191 543 E C 2.400 178.932 176.600 -0.114 0.000 0.985 543 E CA 0.900 57.136 56.400 -0.273 0.000 0.801 543 E CB -0.174 29.439 29.700 -0.144 0.000 0.750 543 E HN 0.239 nan 8.360 nan 0.000 0.452 544 R N 1.499 121.981 120.500 -0.030 0.000 2.082 544 R HA -0.141 4.199 4.340 0.000 0.000 0.234 544 R C 2.145 178.439 176.300 -0.010 0.000 1.136 544 R CA 1.322 57.416 56.100 -0.011 0.000 0.935 544 R CB -0.803 29.503 30.300 0.010 0.000 0.842 544 R HN 0.150 nan 8.270 nan 0.000 0.430 545 I N 0.649 121.216 120.570 -0.005 0.000 2.091 545 I HA -0.279 3.891 4.170 0.000 0.000 0.239 545 I C 2.330 178.449 176.117 0.004 0.000 1.061 545 I CA 1.816 63.120 61.300 0.007 0.000 1.317 545 I CB -1.703 36.309 38.000 0.019 0.000 1.031 545 I HN 0.232 nan 8.210 nan 0.000 0.401 546 A N 1.139 123.949 122.820 -0.018 0.000 1.903 546 A HA -0.252 4.068 4.320 0.000 0.000 0.219 546 A C 2.608 180.211 177.584 0.031 0.000 1.191 546 A CA 2.894 54.938 52.037 0.011 0.000 0.638 546 A CB -1.085 17.906 19.000 -0.015 0.000 0.823 546 A HN 0.493 nan 8.150 nan 0.000 0.451 547 A N -0.760 122.068 122.820 0.013 0.000 1.927 547 A HA -0.137 4.183 4.320 0.000 0.000 0.220 547 A C 2.209 179.808 177.584 0.025 0.000 1.185 547 A CA 1.863 53.917 52.037 0.029 0.000 0.639 547 A CB -0.557 18.452 19.000 0.015 0.000 0.820 547 A HN 0.518 nan 8.150 nan 0.000 0.451 548 L N -1.657 119.577 121.223 0.019 0.000 2.202 548 L HA 0.052 4.392 4.340 0.000 0.000 0.205 548 L C 2.811 179.695 176.870 0.023 0.000 1.083 548 L CA 0.686 55.537 54.840 0.018 0.000 0.790 548 L CB -0.327 41.741 42.059 0.015 0.000 0.942 548 L HN 0.378 nan 8.230 nan 0.000 0.452 549 A N 0.176 123.012 122.820 0.026 0.000 2.216 549 A HA 0.169 4.489 4.320 0.000 0.000 0.214 549 A C 1.196 178.798 177.584 0.030 0.000 1.160 549 A CA 0.987 53.041 52.037 0.029 0.000 0.725 549 A CB -0.794 18.226 19.000 0.034 0.000 0.784 549 A HN 0.365 nan 8.150 nan 0.000 0.472 550 G N 0.000 108.819 108.800 0.031 0.000 5.446 550 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 550 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 550 G CA 0.000 45.118 45.100 0.030 0.000 0.502 550 G HN 0.000 nan 8.290 nan 0.000 0.925