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 1g9v_1_C DATA FIRST_RESID 401 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R 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 401 V HA 0.000 nan 4.120 nan 0.000 0.244 401 V C 0.000 176.102 176.094 0.012 0.000 1.182 401 V CA 0.000 62.300 62.300 0.000 0.000 1.235 401 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 402 L N 4.112 125.350 121.223 0.025 0.000 2.278 402 L HA 0.505 4.845 4.340 -0.000 0.000 0.287 402 L C 0.952 177.836 176.870 0.022 0.000 1.072 402 L CA 0.072 54.934 54.840 0.037 0.000 0.819 402 L CB 1.489 43.588 42.059 0.067 0.000 1.176 402 L HN 0.900 nan 8.230 nan 0.000 0.435 403 S N 4.051 119.760 115.700 0.015 0.000 2.624 403 S HA 0.341 4.811 4.470 -0.000 0.000 0.263 403 S C -1.549 173.055 174.600 0.006 0.000 1.287 403 S CA -1.175 57.030 58.200 0.007 0.000 0.990 403 S CB 0.922 64.124 63.200 0.003 0.000 0.950 403 S HN 0.464 nan 8.310 nan 0.000 0.561 404 P HA -0.091 nan 4.420 nan 0.000 0.218 404 P C 1.388 178.686 177.300 -0.004 0.000 1.148 404 P CA 1.705 64.804 63.100 -0.001 0.000 0.822 404 P CB -0.347 31.352 31.700 -0.002 0.000 0.784 405 A N 0.405 123.223 122.820 -0.003 0.000 1.930 405 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 405 A C 2.073 179.654 177.584 -0.005 0.000 1.175 405 A CA 1.752 53.786 52.037 -0.004 0.000 0.627 405 A CB -1.162 17.835 19.000 -0.005 0.000 0.815 405 A HN 0.058 nan 8.150 nan 0.000 0.443 406 D N -0.001 120.399 120.400 0.000 0.000 2.117 406 D HA -0.128 4.512 4.640 -0.000 0.000 0.197 406 D C 1.910 178.202 176.300 -0.013 0.000 0.987 406 D CA 1.398 55.401 54.000 0.005 0.000 0.829 406 D CB -0.241 40.573 40.800 0.023 0.000 0.961 406 D HN 0.488 nan 8.370 nan 0.000 0.460 407 K N 0.040 120.430 120.400 -0.016 0.000 2.057 407 K HA -0.073 4.247 4.320 -0.000 0.000 0.207 407 K C 2.189 178.760 176.600 -0.049 0.000 1.049 407 K CA 1.241 57.504 56.287 -0.041 0.000 0.931 407 K CB -0.156 32.331 32.500 -0.022 0.000 0.714 407 K HN 0.048 nan 8.250 nan 0.000 0.440 408 T N 1.364 115.902 114.554 -0.026 0.000 2.746 408 T HA -0.098 4.252 4.350 -0.000 0.000 0.267 408 T C 1.574 176.265 174.700 -0.014 0.000 1.039 408 T CA 1.314 63.404 62.100 -0.018 0.000 1.142 408 T CB -0.253 68.610 68.868 -0.009 0.000 0.866 408 T HN 0.185 nan 8.240 nan 0.000 0.444 409 N N 0.901 119.593 118.700 -0.013 0.000 2.120 409 N HA -0.059 4.681 4.740 -0.000 0.000 0.188 409 N C 1.980 177.488 175.510 -0.003 0.000 1.024 409 N CA 0.763 53.812 53.050 -0.002 0.000 0.852 409 N CB -0.770 37.717 38.487 0.000 0.000 1.003 409 N HN 0.201 nan 8.380 nan 0.000 0.424 410 V N 1.538 121.416 119.914 -0.059 0.000 2.307 410 V HA -0.189 3.931 4.120 -0.000 0.000 0.245 410 V C 2.176 178.223 176.094 -0.079 0.000 1.045 410 V CA 1.488 63.701 62.300 -0.144 0.000 1.024 410 V CB -0.372 31.201 31.823 -0.416 0.000 0.651 410 V HN 0.297 nan 8.190 nan 0.000 0.449 411 K N 0.193 120.549 120.400 -0.074 0.000 2.063 411 K HA -0.151 4.169 4.320 -0.000 0.000 0.208 411 K C 2.299 178.932 176.600 0.055 0.000 1.048 411 K CA 1.505 57.788 56.287 -0.007 0.000 0.928 411 K CB -0.417 32.068 32.500 -0.024 0.000 0.713 411 K HN 0.483 nan 8.250 nan 0.000 0.442 412 A N 1.462 124.306 122.820 0.040 0.000 1.873 412 A HA -0.110 4.210 4.320 -0.000 0.000 0.215 412 A C 2.378 180.011 177.584 0.081 0.000 1.186 412 A CA 1.855 53.922 52.037 0.051 0.000 0.616 412 A CB -0.724 18.297 19.000 0.035 0.000 0.823 412 A HN 0.332 nan 8.150 nan 0.000 0.442 413 A N -1.758 121.129 122.820 0.112 0.000 1.898 413 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 413 A C 2.156 179.852 177.584 0.186 0.000 1.181 413 A CA 1.256 53.386 52.037 0.156 0.000 0.620 413 A CB -0.875 18.247 19.000 0.204 0.000 0.819 413 A HN 0.811 nan 8.150 nan 0.000 0.442 414 W N 0.586 121.888 121.300 0.003 0.000 2.402 414 W HA -0.112 4.547 4.660 -0.000 0.000 0.286 414 W C 2.148 178.677 176.519 0.017 0.000 1.221 414 W CA 1.156 58.507 57.345 0.010 0.000 1.257 414 W CB -0.221 29.211 29.460 -0.046 0.000 1.120 414 W HN 0.435 nan 8.180 nan 0.000 0.551 415 G N 0.649 109.510 108.800 0.102 0.000 2.422 415 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.218 415 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.218 415 G C 1.560 176.441 174.900 -0.031 0.000 1.146 415 G CA 0.668 45.784 45.100 0.025 0.000 0.769 415 G HN 0.032 nan 8.290 nan 0.000 0.547 416 K N 0.314 120.706 120.400 -0.013 0.000 2.217 416 K HA 0.084 4.404 4.320 -0.000 0.000 0.202 416 K C 2.554 179.133 176.600 -0.034 0.000 1.051 416 K CA 0.307 56.591 56.287 -0.005 0.000 0.952 416 K CB -0.447 32.071 32.500 0.030 0.000 0.736 416 K HN 0.297 nan 8.250 nan 0.000 0.453 417 V N 0.594 120.417 119.914 -0.152 0.000 2.307 417 V HA -0.162 3.958 4.120 -0.000 0.000 0.245 417 V C 1.929 177.847 176.094 -0.293 0.000 1.045 417 V CA 1.786 63.925 62.300 -0.268 0.000 1.024 417 V CB -1.092 30.292 31.823 -0.732 0.000 0.651 417 V HN 0.553 nan 8.190 nan 0.000 0.449 418 G N 0.496 109.104 108.800 -0.321 0.000 2.702 418 G HA2 -0.434 3.526 3.960 -0.000 0.000 0.342 418 G HA3 -0.434 3.526 3.960 -0.000 0.000 0.342 418 G C 1.283 176.021 174.900 -0.271 0.000 1.258 418 G CA 1.239 46.201 45.100 -0.230 0.000 0.990 418 G HN 1.128 nan 8.290 nan 0.000 0.548 419 A N -1.039 121.609 122.820 -0.288 0.000 2.168 419 A HA 0.209 4.529 4.320 -0.000 0.000 0.215 419 A C 1.840 179.139 177.584 -0.476 0.000 1.152 419 A CA 2.068 53.893 52.037 -0.354 0.000 0.716 419 A CB -0.449 18.331 19.000 -0.366 0.000 0.794 419 A HN 0.802 nan 8.150 nan 0.000 0.465 420 H N -1.007 117.783 119.070 -0.467 0.000 2.539 420 H HA 0.378 4.934 4.556 0.000 0.000 0.267 420 H C 2.151 176.924 175.328 -0.925 0.000 0.982 420 H CA 0.388 55.991 56.048 -0.742 0.000 1.146 420 H CB 0.110 29.214 29.762 -1.096 0.000 1.382 420 H HN 0.507 nan 8.280 nan 0.000 0.577 421 A N 0.763 123.256 122.820 -0.544 0.000 1.903 421 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 421 A C 2.673 180.149 177.584 -0.180 0.000 1.191 421 A CA 1.957 53.762 52.037 -0.387 0.000 0.638 421 A CB -1.307 17.556 19.000 -0.228 0.000 0.823 421 A HN 0.540 nan 8.150 nan 0.000 0.451 422 G N -1.048 107.668 108.800 -0.141 0.000 2.418 422 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.217 422 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.217 422 G C 1.495 176.370 174.900 -0.041 0.000 1.158 422 G CA 1.097 46.164 45.100 -0.054 0.000 0.771 422 G HN 0.692 nan 8.290 nan 0.000 0.545 423 E N -0.498 119.638 120.200 -0.107 0.000 2.106 423 E HA -0.104 4.246 4.350 -0.000 0.000 0.192 423 E C 2.008 178.664 176.600 0.094 0.000 0.984 423 E CA 0.582 56.962 56.400 -0.033 0.000 0.806 423 E CB -0.240 29.416 29.700 -0.074 0.000 0.750 423 E HN 0.740 nan 8.360 nan 0.000 0.458 424 Y N -0.624 119.611 120.300 -0.107 0.000 2.314 424 Y HA -0.046 4.505 4.550 0.000 0.000 0.293 424 Y C 2.475 178.362 175.900 -0.023 0.000 1.129 424 Y CA 0.070 58.099 58.100 -0.119 0.000 1.201 424 Y CB -0.045 38.301 38.460 -0.189 0.000 0.999 424 Y HN 0.203 nan 8.280 nan 0.000 0.541 425 G N 0.270 109.163 108.800 0.156 0.000 2.421 425 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.216 425 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.216 425 G C 1.847 176.793 174.900 0.076 0.000 1.171 425 G CA 0.930 46.100 45.100 0.116 0.000 0.775 425 G HN 0.424 nan 8.290 nan 0.000 0.543 426 A N 0.619 123.487 122.820 0.079 0.000 1.902 426 A HA -0.024 4.296 4.320 -0.000 0.000 0.217 426 A C 2.156 179.786 177.584 0.078 0.000 1.181 426 A CA 2.013 54.099 52.037 0.081 0.000 0.623 426 A CB -0.462 18.582 19.000 0.074 0.000 0.818 426 A HN 0.481 nan 8.150 nan 0.000 0.443 427 E N -0.130 120.127 120.200 0.094 0.000 2.110 427 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 427 E C 2.123 178.744 176.600 0.035 0.000 0.988 427 E CA 0.963 57.417 56.400 0.090 0.000 0.804 427 E CB -0.243 29.535 29.700 0.129 0.000 0.745 427 E HN 0.535 nan 8.360 nan 0.000 0.458 428 A N 1.052 123.886 122.820 0.024 0.000 1.902 428 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 428 A C 2.191 179.716 177.584 -0.099 0.000 1.181 428 A CA 1.137 53.162 52.037 -0.021 0.000 0.623 428 A CB -0.643 18.367 19.000 0.016 0.000 0.818 428 A HN 0.302 nan 8.150 nan 0.000 0.443 429 L N -0.937 120.208 121.223 -0.131 0.000 2.046 429 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 429 L C 2.670 179.263 176.870 -0.462 0.000 1.077 429 L CA 1.848 56.456 54.840 -0.386 0.000 0.747 429 L CB -0.497 41.430 42.059 -0.221 0.000 0.896 429 L HN 0.596 nan 8.230 nan 0.000 0.432 430 E N 0.394 120.548 120.200 -0.077 0.000 2.077 430 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 430 E C 2.360 178.969 176.600 0.015 0.000 0.989 430 E CA 1.104 57.554 56.400 0.084 0.000 0.800 430 E CB 0.106 29.896 29.700 0.149 0.000 0.746 430 E HN 0.352 nan 8.360 nan 0.000 0.452 431 R N 0.018 120.494 120.500 -0.039 0.000 2.091 431 R HA -0.147 4.193 4.340 -0.000 0.000 0.238 431 R C 2.567 178.829 176.300 -0.064 0.000 1.136 431 R CA 1.769 57.838 56.100 -0.051 0.000 0.959 431 R CB -0.381 29.884 30.300 -0.058 0.000 0.856 431 R HN 0.353 nan 8.270 nan 0.000 0.437 432 M N 0.121 119.661 119.600 -0.099 0.000 2.086 432 M HA -0.163 4.317 4.480 -0.000 0.000 0.261 432 M C 1.434 177.744 176.300 0.017 0.000 1.067 432 M CA 1.783 57.078 55.300 -0.009 0.000 1.116 432 M CB -0.042 32.459 32.600 -0.164 0.000 1.348 432 M HN 0.004 nan 8.290 nan 0.000 0.407 433 F N 0.742 120.731 119.950 0.064 0.000 2.171 433 F HA -0.168 4.359 4.527 0.000 0.000 0.300 433 F C 2.118 177.929 175.800 0.017 0.000 1.090 433 F CA 1.250 59.276 58.000 0.042 0.000 1.293 433 F CB -1.080 37.917 39.000 -0.005 0.000 1.013 433 F HN 0.161 nan 8.300 nan 0.000 0.486 434 L N -1.460 119.850 121.223 0.145 0.000 2.095 434 L HA -0.130 4.209 4.340 -0.000 0.000 0.204 434 L C 2.390 179.212 176.870 -0.081 0.000 1.080 434 L CA 1.118 55.980 54.840 0.038 0.000 0.759 434 L CB -0.724 41.341 42.059 0.010 0.000 0.914 434 L HN 0.020 nan 8.230 nan 0.000 0.439 435 S N -0.766 114.799 115.700 -0.224 0.000 2.395 435 S HA 0.034 4.504 4.470 -0.000 0.000 0.225 435 S C 0.458 174.591 174.600 -0.778 0.000 1.027 435 S CA 0.840 58.686 58.200 -0.590 0.000 0.965 435 S CB 0.017 62.673 63.200 -0.907 0.000 0.812 435 S HN 0.210 nan 8.310 nan 0.000 0.482 436 F N 0.630 120.629 119.950 0.081 0.000 2.550 436 F HA 0.381 4.908 4.527 -0.000 0.000 0.348 436 F C -2.261 173.614 175.800 0.125 0.000 1.219 436 F CA -2.165 55.888 58.000 0.089 0.000 1.203 436 F CB 1.209 40.256 39.000 0.079 0.000 1.436 436 F HN -0.052 nan 8.300 nan 0.000 0.541 437 P HA -0.233 nan 4.420 nan 0.000 0.217 437 P C 1.791 179.209 177.300 0.198 0.000 1.148 437 P CA 1.984 65.192 63.100 0.179 0.000 0.834 437 P CB -0.040 31.725 31.700 0.109 0.000 0.783 438 T N -4.354 110.324 114.554 0.207 0.000 2.962 438 T HA -0.143 4.207 4.350 -0.000 0.000 0.270 438 T C 1.689 176.534 174.700 0.240 0.000 1.088 438 T CA 1.756 63.961 62.100 0.175 0.000 1.127 438 T CB -1.741 67.217 68.868 0.149 0.000 0.883 438 T HN 0.231 nan 8.240 nan 0.000 0.493 439 T N 0.267 115.025 114.554 0.341 0.000 2.962 439 T HA 0.022 4.372 4.350 -0.000 0.000 0.270 439 T C 1.770 176.827 174.700 0.596 0.000 1.088 439 T CA 0.663 63.050 62.100 0.477 0.000 1.127 439 T CB -0.499 68.615 68.868 0.410 0.000 0.883 439 T HN 0.450 nan 8.240 nan 0.000 0.493 440 K N 1.339 121.992 120.400 0.422 0.000 2.362 440 K HA -0.054 4.266 4.320 -0.000 0.000 0.200 440 K C 2.557 179.258 176.600 0.168 0.000 1.046 440 K CA 1.500 57.932 56.287 0.242 0.000 0.952 440 K CB -0.448 32.090 32.500 0.062 0.000 0.753 440 K HN 0.699 nan 8.250 nan 0.000 0.466 441 T N -1.853 112.753 114.554 0.086 0.000 3.007 441 T HA -0.146 4.204 4.350 -0.000 0.000 0.270 441 T C 1.446 175.994 174.700 -0.254 0.000 1.107 441 T CA 0.857 62.880 62.100 -0.128 0.000 1.118 441 T CB -0.295 68.410 68.868 -0.272 0.000 0.889 441 T HN 0.199 nan 8.240 nan 0.000 0.506 442 Y N -0.006 120.304 120.300 0.016 0.000 2.466 442 Y HA 0.425 4.975 4.550 -0.000 0.000 0.272 442 Y C 0.366 175.945 175.900 -0.535 0.000 1.169 442 Y CA -0.839 57.114 58.100 -0.245 0.000 1.285 442 Y CB 0.093 38.340 38.460 -0.354 0.000 1.078 442 Y HN 0.238 nan 8.280 nan 0.000 0.523 443 F N 0.375 120.301 119.950 -0.040 0.000 2.679 443 F HA 0.340 4.867 4.527 -0.000 0.000 0.354 443 F C -1.820 173.869 175.800 -0.184 0.000 1.423 443 F CA -2.209 55.595 58.000 -0.327 0.000 1.141 443 F CB 0.622 39.197 39.000 -0.709 0.000 1.168 443 F HN -0.121 nan 8.300 nan 0.000 0.530 444 P HA -0.163 nan 4.420 nan 0.000 0.229 444 P C 1.016 178.430 177.300 0.191 0.000 1.160 444 P CA 1.441 64.616 63.100 0.124 0.000 0.777 444 P CB -0.121 31.629 31.700 0.084 0.000 0.814 445 H N -2.588 116.559 119.070 0.128 0.000 2.526 445 H HA 0.276 4.832 4.556 -0.000 0.000 0.274 445 H C 0.116 175.664 175.328 0.367 0.000 0.999 445 H CA -0.640 55.524 56.048 0.194 0.000 1.157 445 H CB -1.022 28.847 29.762 0.177 0.000 1.407 445 H HN 0.121 nan 8.280 nan 0.000 0.568 446 F N 1.189 120.981 119.950 -0.263 0.000 2.483 446 F HA 0.228 4.755 4.527 0.000 0.000 0.329 446 F C 0.320 176.036 175.800 -0.140 0.000 1.064 446 F CA -1.403 56.464 58.000 -0.222 0.000 0.986 446 F CB 1.765 40.610 39.000 -0.258 0.000 1.218 446 F HN -0.026 nan 8.300 nan 0.000 0.484 447 D N 2.727 123.140 120.400 0.022 0.000 2.313 447 D HA 0.220 4.860 4.640 -0.000 0.000 0.239 447 D C 0.015 176.305 176.300 -0.017 0.000 1.142 447 D CA -0.003 53.988 54.000 -0.016 0.000 0.847 447 D CB 1.011 41.782 40.800 -0.048 0.000 1.082 447 D HN 0.449 nan 8.370 nan 0.000 0.480 448 L N 2.321 123.511 121.223 -0.055 0.000 2.653 448 L HA 0.171 4.511 4.340 -0.000 0.000 0.231 448 L C 0.842 177.697 176.870 -0.024 0.000 1.153 448 L CA -0.281 54.490 54.840 -0.115 0.000 0.933 448 L CB -0.038 41.822 42.059 -0.332 0.000 1.175 448 L HN 0.178 nan 8.230 nan 0.000 0.473 449 S N -0.557 115.143 115.700 -0.001 0.000 2.573 449 S HA -0.028 4.442 4.470 -0.000 0.000 0.277 449 S C 0.284 174.922 174.600 0.064 0.000 1.346 449 S CA -0.316 57.905 58.200 0.036 0.000 1.034 449 S CB 0.233 63.445 63.200 0.020 0.000 0.879 449 S HN 0.295 nan 8.310 nan 0.000 0.528 450 H N 0.495 119.580 119.070 0.025 0.000 2.928 450 H HA 0.223 4.779 4.556 -0.000 0.000 0.338 450 H C 1.313 176.657 175.328 0.027 0.000 1.047 450 H CA 1.368 57.437 56.048 0.035 0.000 1.435 450 H CB 0.018 29.796 29.762 0.028 0.000 1.428 450 H HN 0.926 nan 8.280 nan 0.000 0.590 451 G N 3.363 111.822 108.800 -0.568 0.000 2.195 451 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.246 451 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.246 451 G C 0.460 175.262 174.900 -0.164 0.000 0.984 451 G CA 0.430 45.295 45.100 -0.391 0.000 0.633 451 G HN 0.822 nan 8.290 nan 0.000 0.525 452 S N 0.755 116.393 115.700 -0.104 0.000 2.575 452 S HA 0.465 4.935 4.470 -0.000 0.000 0.295 452 S C 1.849 176.412 174.600 -0.061 0.000 1.267 452 S CA 0.817 58.977 58.200 -0.065 0.000 1.074 452 S CB 0.842 64.019 63.200 -0.038 0.000 0.829 452 S HN 1.667 nan 8.310 nan 0.000 0.497 453 A N 4.751 127.527 122.820 -0.073 0.000 2.015 453 A HA -0.064 4.256 4.320 -0.000 0.000 0.219 453 A C 2.121 179.655 177.584 -0.084 0.000 1.163 453 A CA 1.236 53.234 52.037 -0.065 0.000 0.646 453 A CB -0.430 18.532 19.000 -0.064 0.000 0.806 453 A HN 0.944 nan 8.150 nan 0.000 0.448 454 Q N -0.558 119.141 119.800 -0.168 0.000 2.079 454 Q HA -0.101 4.239 4.340 -0.000 0.000 0.200 454 Q C 2.099 178.040 176.000 -0.098 0.000 0.974 454 Q CA 1.624 57.214 55.803 -0.355 0.000 0.840 454 Q CB -0.254 28.005 28.738 -0.799 0.000 0.898 454 Q HN 0.506 nan 8.270 nan 0.000 0.430 455 V N 1.080 121.034 119.914 0.067 0.000 2.358 455 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 455 V C 2.198 178.404 176.094 0.187 0.000 1.047 455 V CA 1.689 64.141 62.300 0.252 0.000 1.035 455 V CB -0.418 31.534 31.823 0.215 0.000 0.658 455 V HN 0.280 nan 8.190 nan 0.000 0.452 456 K N 0.202 120.653 120.400 0.086 0.000 2.097 456 K HA -0.126 4.194 4.320 -0.000 0.000 0.206 456 K C 2.142 178.788 176.600 0.077 0.000 1.049 456 K CA 1.480 57.803 56.287 0.060 0.000 0.933 456 K CB -0.495 32.012 32.500 0.012 0.000 0.717 456 K HN 0.506 nan 8.250 nan 0.000 0.442 457 G N -0.602 108.248 108.800 0.082 0.000 2.402 457 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.216 457 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.216 457 G C 1.324 176.338 174.900 0.190 0.000 1.162 457 G CA 1.029 46.189 45.100 0.099 0.000 0.777 457 G HN 0.379 nan 8.290 nan 0.000 0.539 458 H N 0.803 119.981 119.070 0.181 0.000 2.389 458 H HA 0.042 4.598 4.556 -0.000 0.000 0.299 458 H C 2.673 178.119 175.328 0.197 0.000 1.081 458 H CA 1.631 57.839 56.048 0.267 0.000 1.345 458 H CB -0.538 29.499 29.762 0.458 0.000 1.393 458 H HN 0.222 nan 8.280 nan 0.000 0.520 459 G N 0.220 109.079 108.800 0.099 0.000 2.442 459 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.219 459 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.219 459 G C 1.768 176.678 174.900 0.017 0.000 1.141 459 G CA 1.104 46.219 45.100 0.025 0.000 0.763 459 G HN 0.397 nan 8.290 nan 0.000 0.554 460 K N 0.896 121.319 120.400 0.038 0.000 2.097 460 K HA 0.012 4.332 4.320 -0.000 0.000 0.206 460 K C 2.342 178.969 176.600 0.045 0.000 1.049 460 K CA 1.396 57.706 56.287 0.038 0.000 0.933 460 K CB -0.266 32.255 32.500 0.036 0.000 0.717 460 K HN 0.279 nan 8.250 nan 0.000 0.442 461 K N -0.222 120.199 120.400 0.035 0.000 2.057 461 K HA -0.061 4.259 4.320 -0.000 0.000 0.206 461 K C 1.989 178.601 176.600 0.021 0.000 1.050 461 K CA 1.371 57.685 56.287 0.046 0.000 0.935 461 K CB -0.161 32.392 32.500 0.089 0.000 0.715 461 K HN -0.052 nan 8.250 nan 0.000 0.439 462 V N 1.459 121.331 119.914 -0.069 0.000 2.295 462 V HA -0.272 3.847 4.120 -0.000 0.000 0.246 462 V C 2.347 178.490 176.094 0.081 0.000 1.049 462 V CA 2.120 64.404 62.300 -0.027 0.000 1.024 462 V CB -0.643 31.122 31.823 -0.096 0.000 0.648 462 V HN 0.373 nan 8.190 nan 0.000 0.447 463 A N -0.299 122.594 122.820 0.121 0.000 1.933 463 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 463 A C 1.977 179.721 177.584 0.266 0.000 1.175 463 A CA 1.989 54.178 52.037 0.253 0.000 0.628 463 A CB -0.598 18.524 19.000 0.204 0.000 0.814 463 A HN 0.543 nan 8.150 nan 0.000 0.444 464 D N 0.052 120.550 120.400 0.164 0.000 2.144 464 D HA -0.022 4.618 4.640 -0.000 0.000 0.200 464 D C 2.202 178.585 176.300 0.139 0.000 0.978 464 D CA 1.406 55.497 54.000 0.151 0.000 0.833 464 D CB -0.379 40.482 40.800 0.103 0.000 0.961 464 D HN 0.424 nan 8.370 nan 0.000 0.470 465 A N 0.516 123.403 122.820 0.111 0.000 1.930 465 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 465 A C 2.350 179.972 177.584 0.064 0.000 1.175 465 A CA 0.819 52.905 52.037 0.082 0.000 0.627 465 A CB -0.682 18.360 19.000 0.070 0.000 0.815 465 A HN 0.204 nan 8.150 nan 0.000 0.443 466 L N -0.872 120.388 121.223 0.062 0.000 2.093 466 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 466 L C 2.737 179.541 176.870 -0.110 0.000 1.085 466 L CA 1.610 56.419 54.840 -0.052 0.000 0.755 466 L CB -0.798 41.175 42.059 -0.143 0.000 0.904 466 L HN 0.323 nan 8.230 nan 0.000 0.435 467 T N -0.606 114.023 114.554 0.125 0.000 2.746 467 T HA -0.189 4.161 4.350 -0.000 0.000 0.267 467 T C 1.709 176.490 174.700 0.135 0.000 1.039 467 T CA 1.724 63.967 62.100 0.238 0.000 1.142 467 T CB -0.299 68.803 68.868 0.391 0.000 0.866 467 T HN 0.278 nan 8.240 nan 0.000 0.444 468 N N 1.423 120.210 118.700 0.144 0.000 2.120 468 N HA -0.021 4.719 4.740 -0.000 0.000 0.188 468 N C 1.896 177.542 175.510 0.226 0.000 1.024 468 N CA 1.482 54.648 53.050 0.193 0.000 0.852 468 N CB -0.457 38.107 38.487 0.129 0.000 1.003 468 N HN 0.352 nan 8.380 nan 0.000 0.424 469 A N -0.061 122.839 122.820 0.132 0.000 1.902 469 A HA -0.049 4.271 4.320 -0.000 0.000 0.217 469 A C 2.425 180.127 177.584 0.196 0.000 1.181 469 A CA 1.560 53.691 52.037 0.157 0.000 0.623 469 A CB -0.843 18.222 19.000 0.108 0.000 0.818 469 A HN 0.173 nan 8.150 nan 0.000 0.443 470 V N -0.144 119.806 119.914 0.060 0.000 2.295 470 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 470 V C 3.038 179.101 176.094 -0.052 0.000 1.049 470 V CA 1.900 64.122 62.300 -0.131 0.000 1.024 470 V CB -1.199 30.419 31.823 -0.343 0.000 0.648 470 V HN 0.603 nan 8.190 nan 0.000 0.447 471 A N -1.274 121.535 122.820 -0.017 0.000 2.019 471 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 471 A C 1.640 179.037 177.584 -0.311 0.000 1.164 471 A CA 1.382 53.337 52.037 -0.137 0.000 0.644 471 A CB -0.491 18.430 19.000 -0.132 0.000 0.805 471 A HN 0.733 nan 8.150 nan 0.000 0.449 472 H N -1.303 117.782 119.070 0.025 0.000 2.481 472 H HA 0.212 4.768 4.556 -0.000 0.000 0.273 472 H C 1.247 176.597 175.328 0.037 0.000 1.145 472 H CA 0.164 56.228 56.048 0.027 0.000 0.964 472 H CB 0.294 30.071 29.762 0.025 0.000 1.722 472 H HN 0.233 nan 8.280 nan 0.000 0.573 473 V N 0.705 120.678 119.914 0.099 0.000 2.568 473 V HA -0.204 3.916 4.120 -0.000 0.000 0.253 473 V C 1.248 177.394 176.094 0.088 0.000 1.072 473 V CA 1.974 64.344 62.300 0.115 0.000 1.084 473 V CB 0.040 31.901 31.823 0.063 0.000 0.676 473 V HN 0.428 nan 8.190 nan 0.000 0.469 474 D N -0.620 119.818 120.400 0.063 0.000 2.339 474 D HA 0.063 4.703 4.640 -0.000 0.000 0.217 474 D C 0.404 176.737 176.300 0.055 0.000 1.050 474 D CA 0.644 54.672 54.000 0.048 0.000 0.856 474 D CB 0.434 41.252 40.800 0.030 0.000 0.922 474 D HN 0.578 nan 8.370 nan 0.000 0.518 475 D N -0.367 120.081 120.400 0.080 0.000 3.118 475 D HA 0.128 4.768 4.640 -0.000 0.000 0.352 475 D C 1.415 177.751 176.300 0.059 0.000 1.498 475 D CA -0.077 53.965 54.000 0.070 0.000 0.759 475 D CB 0.104 40.964 40.800 0.100 0.000 1.251 475 D HN -0.194 nan 8.370 nan 0.000 0.504 476 M N -0.008 119.620 119.600 0.047 0.000 2.108 476 M HA -0.022 4.458 4.480 -0.000 0.000 0.261 476 M C -0.839 175.448 176.300 -0.023 0.000 1.066 476 M CA 1.728 57.038 55.300 0.016 0.000 1.107 476 M CB -1.028 31.569 32.600 -0.005 0.000 1.356 476 M HN 0.107 nan 8.290 nan 0.000 0.406 477 P HA -0.159 nan 4.420 nan 0.000 0.216 477 P C 0.883 178.165 177.300 -0.029 0.000 1.153 477 P CA 1.440 64.520 63.100 -0.034 0.000 0.858 477 P CB -0.130 31.554 31.700 -0.027 0.000 0.789 478 N N -0.789 117.896 118.700 -0.025 0.000 2.207 478 N HA -0.067 4.673 4.740 -0.000 0.000 0.182 478 N C 1.631 177.104 175.510 -0.061 0.000 1.020 478 N CA 1.166 54.197 53.050 -0.032 0.000 0.858 478 N CB -0.793 37.680 38.487 -0.024 0.000 0.991 478 N HN -0.095 nan 8.380 nan 0.000 0.427 479 A N -0.178 122.587 122.820 -0.092 0.000 1.940 479 A HA -0.046 4.274 4.320 -0.000 0.000 0.219 479 A C 1.300 178.830 177.584 -0.091 0.000 1.176 479 A CA 1.090 53.028 52.037 -0.166 0.000 0.631 479 A CB -0.395 18.482 19.000 -0.206 0.000 0.814 479 A HN 0.306 nan 8.150 nan 0.000 0.446 480 L N -0.552 120.638 121.223 -0.054 0.000 2.741 480 L HA 0.252 4.592 4.340 -0.000 0.000 0.237 480 L C 2.021 178.884 176.870 -0.013 0.000 1.178 480 L CA 0.730 55.551 54.840 -0.031 0.000 0.973 480 L CB -0.526 41.503 42.059 -0.050 0.000 1.255 480 L HN 0.338 nan 8.230 nan 0.000 0.498 481 S N 0.428 116.120 115.700 -0.013 0.000 2.359 481 S HA -0.222 4.248 4.470 -0.000 0.000 0.224 481 S C 2.202 176.820 174.600 0.031 0.000 1.035 481 S CA 1.672 59.875 58.200 0.005 0.000 1.018 481 S CB 0.184 63.385 63.200 0.001 0.000 0.876 481 S HN 0.527 nan 8.310 nan 0.000 0.448 482 A N 0.576 123.417 122.820 0.035 0.000 1.969 482 A HA 0.067 4.387 4.320 -0.000 0.000 0.218 482 A C 2.025 179.663 177.584 0.089 0.000 1.169 482 A CA 1.108 53.178 52.037 0.055 0.000 0.635 482 A CB -0.582 18.446 19.000 0.047 0.000 0.810 482 A HN 0.491 nan 8.150 nan 0.000 0.445 483 L N 0.657 121.940 121.223 0.101 0.000 2.093 483 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 483 L C 2.929 179.943 176.870 0.239 0.000 1.085 483 L CA 2.347 57.302 54.840 0.192 0.000 0.755 483 L CB -0.662 41.485 42.059 0.146 0.000 0.904 483 L HN 0.563 nan 8.230 nan 0.000 0.435 484 S N -1.882 113.879 115.700 0.102 0.000 2.402 484 S HA -0.140 4.330 4.470 -0.000 0.000 0.229 484 S C 1.680 176.320 174.600 0.066 0.000 1.021 484 S CA 0.951 59.194 58.200 0.073 0.000 0.974 484 S CB -0.452 62.747 63.200 -0.002 0.000 0.800 484 S HN 0.372 nan 8.310 nan 0.000 0.484 485 D N 1.620 122.059 120.400 0.065 0.000 2.097 485 D HA -0.010 4.630 4.640 -0.000 0.000 0.195 485 D C 1.890 178.207 176.300 0.029 0.000 0.989 485 D CA 0.795 54.832 54.000 0.063 0.000 0.827 485 D CB -0.551 40.328 40.800 0.131 0.000 0.966 485 D HN 0.314 nan 8.370 nan 0.000 0.456 486 L N 0.587 121.853 121.223 0.071 0.000 2.012 486 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 486 L C 2.007 178.837 176.870 -0.066 0.000 1.073 486 L CA 1.988 56.833 54.840 0.009 0.000 0.748 486 L CB -0.671 41.390 42.059 0.004 0.000 0.891 486 L HN 0.074 nan 8.230 nan 0.000 0.431 487 H N -1.059 118.027 119.070 0.026 0.000 2.395 487 H HA 0.097 4.653 4.556 0.000 0.000 0.299 487 H C 2.108 177.339 175.328 -0.162 0.000 1.070 487 H CA 1.264 57.355 56.048 0.072 0.000 1.356 487 H CB -0.321 29.620 29.762 0.299 0.000 1.401 487 H HN 0.481 nan 8.280 nan 0.000 0.524 488 A N 0.267 122.954 122.820 -0.222 0.000 1.929 488 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 488 A C 1.359 178.508 177.584 -0.725 0.000 1.176 488 A CA 1.465 53.024 52.037 -0.797 0.000 0.628 488 A CB -0.114 18.462 19.000 -0.706 0.000 0.816 488 A HN 0.457 nan 8.150 nan 0.000 0.444 489 H N -2.315 116.664 119.070 -0.151 0.000 2.740 489 H HA 0.222 4.778 4.556 0.000 0.000 0.265 489 H C 1.601 176.870 175.328 -0.099 0.000 0.978 489 H CA 0.861 56.839 56.048 -0.116 0.000 1.198 489 H CB 0.515 30.236 29.762 -0.067 0.000 1.467 489 H HN 0.338 nan 8.280 nan 0.000 0.511 490 K N 1.013 121.394 120.400 -0.032 0.000 2.363 490 K HA 0.173 4.493 4.320 -0.000 0.000 0.215 490 K C 2.038 178.589 176.600 -0.082 0.000 1.179 490 K CA 0.048 56.307 56.287 -0.046 0.000 0.856 490 K CB 0.050 32.523 32.500 -0.046 0.000 1.371 490 K HN 0.105 nan 8.250 nan 0.000 0.455 491 L N 1.019 122.167 121.223 -0.125 0.000 2.056 491 L HA 0.034 4.374 4.340 -0.000 0.000 0.207 491 L C 0.546 177.391 176.870 -0.041 0.000 1.078 491 L CA 0.805 55.572 54.840 -0.121 0.000 0.749 491 L CB -0.372 41.546 42.059 -0.235 0.000 0.901 491 L HN 0.285 nan 8.230 nan 0.000 0.433 492 R N -0.217 120.237 120.500 -0.078 0.000 3.264 492 R HA -0.136 4.204 4.340 -0.000 0.000 0.251 492 R C -0.728 175.650 176.300 0.130 0.000 0.971 492 R CA -0.195 55.858 56.100 -0.078 0.000 0.658 492 R CB -1.964 28.290 30.300 -0.077 0.000 1.095 492 R HN 0.094 nan 8.270 nan 0.000 0.443 493 V N 1.235 121.237 119.914 0.147 0.000 2.508 493 V HA 0.009 4.129 4.120 -0.000 0.000 0.281 493 V C 1.175 177.428 176.094 0.264 0.000 1.041 493 V CA -0.205 62.037 62.300 -0.097 0.000 1.016 493 V CB 1.267 32.867 31.823 -0.372 0.000 0.984 493 V HN 0.243 nan 8.190 nan 0.000 0.478 494 D N 6.572 127.129 120.400 0.262 0.000 2.488 494 D HA 0.022 4.662 4.640 -0.000 0.000 0.238 494 D C -1.519 174.917 176.300 0.228 0.000 1.138 494 D CA -1.111 53.060 54.000 0.285 0.000 0.873 494 D CB 1.840 42.789 40.800 0.249 0.000 1.183 494 D HN 0.264 nan 8.370 nan 0.000 0.458 495 P HA -0.196 nan 4.420 nan 0.000 0.217 495 P C 1.494 178.895 177.300 0.169 0.000 1.148 495 P CA 0.484 63.660 63.100 0.125 0.000 0.834 495 P CB 0.211 31.855 31.700 -0.093 0.000 0.783 496 V N -0.008 119.958 119.914 0.086 0.000 2.568 496 V HA -0.238 3.882 4.120 -0.000 0.000 0.253 496 V C 1.805 177.898 176.094 -0.002 0.000 1.072 496 V CA 1.918 64.237 62.300 0.032 0.000 1.084 496 V CB -1.023 30.808 31.823 0.013 0.000 0.676 496 V HN 0.163 nan 8.190 nan 0.000 0.469 497 N N -0.307 118.379 118.700 -0.023 0.000 2.309 497 N HA -0.118 4.622 4.740 -0.000 0.000 0.182 497 N C 1.630 177.005 175.510 -0.226 0.000 1.018 497 N CA 1.582 54.539 53.050 -0.154 0.000 0.876 497 N CB -0.305 38.041 38.487 -0.234 0.000 0.972 497 N HN 0.561 nan 8.380 nan 0.000 0.434 498 F N 1.768 121.653 119.950 -0.108 0.000 2.234 498 F HA -0.025 4.502 4.527 -0.000 0.000 0.299 498 F C 2.329 178.069 175.800 -0.101 0.000 1.087 498 F CA 0.885 58.817 58.000 -0.114 0.000 1.340 498 F CB -0.038 38.868 39.000 -0.157 0.000 1.031 498 F HN -0.080 nan 8.300 nan 0.000 0.500 499 K N 0.260 120.690 120.400 0.051 0.000 2.097 499 K HA -0.078 4.242 4.320 -0.000 0.000 0.205 499 K C 1.968 178.529 176.600 -0.065 0.000 1.050 499 K CA 1.005 57.285 56.287 -0.012 0.000 0.938 499 K CB -0.262 32.208 32.500 -0.050 0.000 0.718 499 K HN 0.285 nan 8.250 nan 0.000 0.442 500 L N 0.448 121.569 121.223 -0.169 0.000 2.056 500 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 500 L C 2.361 179.201 176.870 -0.049 0.000 1.078 500 L CA 0.566 55.224 54.840 -0.304 0.000 0.749 500 L CB -0.429 41.339 42.059 -0.485 0.000 0.901 500 L HN 0.167 nan 8.230 nan 0.000 0.433 501 L N -0.562 120.634 121.223 -0.046 0.000 2.109 501 L HA -0.101 4.239 4.340 -0.000 0.000 0.207 501 L C 2.582 179.475 176.870 0.038 0.000 1.086 501 L CA 1.609 56.441 54.840 -0.013 0.000 0.760 501 L CB -0.495 41.525 42.059 -0.066 0.000 0.910 501 L HN 0.050 nan 8.230 nan 0.000 0.437 502 S N -1.135 114.599 115.700 0.056 0.000 2.359 502 S HA -0.270 4.200 4.470 -0.000 0.000 0.224 502 S C 1.970 176.645 174.600 0.126 0.000 1.035 502 S CA 1.404 59.654 58.200 0.085 0.000 1.018 502 S CB -0.686 62.559 63.200 0.076 0.000 0.876 502 S HN 0.688 nan 8.310 nan 0.000 0.448 503 H N 0.116 119.218 119.070 0.053 0.000 2.319 503 H HA -0.127 4.429 4.556 -0.000 0.000 0.299 503 H C 2.050 177.435 175.328 0.095 0.000 1.092 503 H CA 1.815 57.917 56.048 0.089 0.000 1.302 503 H CB -0.331 29.486 29.762 0.091 0.000 1.373 503 H HN 0.407 nan 8.280 nan 0.000 0.497 504 C N 0.805 120.090 119.300 -0.024 0.000 2.435 504 C HA -0.089 4.370 4.460 -0.000 0.000 0.279 504 C C 2.904 177.844 174.990 -0.083 0.000 1.321 504 C CA 0.054 59.021 59.018 -0.085 0.000 1.752 504 C CB -1.007 26.753 27.740 0.033 0.000 1.959 504 C HN 0.506 nan 8.230 nan 0.000 0.500 505 L N 0.202 121.418 121.223 -0.012 0.000 2.056 505 L HA -0.043 4.297 4.340 -0.000 0.000 0.207 505 L C 2.359 179.225 176.870 -0.006 0.000 1.078 505 L CA 1.689 56.551 54.840 0.037 0.000 0.749 505 L CB -1.391 40.735 42.059 0.111 0.000 0.901 505 L HN 0.186 nan 8.230 nan 0.000 0.433 506 L N -1.096 120.115 121.223 -0.020 0.000 2.017 506 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 506 L C 2.649 179.337 176.870 -0.304 0.000 1.073 506 L CA 1.257 56.063 54.840 -0.058 0.000 0.745 506 L CB -1.293 40.810 42.059 0.073 0.000 0.894 506 L HN 0.046 nan 8.230 nan 0.000 0.432 507 V N -0.792 118.933 119.914 -0.315 0.000 2.343 507 V HA -0.287 3.833 4.120 -0.000 0.000 0.247 507 V C 2.478 178.373 176.094 -0.331 0.000 1.051 507 V CA 2.024 64.115 62.300 -0.349 0.000 1.036 507 V CB -0.885 30.736 31.823 -0.337 0.000 0.654 507 V HN 0.464 nan 8.190 nan 0.000 0.451 508 T N 0.304 114.711 114.554 -0.245 0.000 2.777 508 T HA -0.079 4.271 4.350 -0.000 0.000 0.266 508 T C 1.913 176.437 174.700 -0.293 0.000 1.040 508 T CA 1.088 63.067 62.100 -0.202 0.000 1.141 508 T CB -0.196 68.608 68.868 -0.106 0.000 0.868 508 T HN 0.140 nan 8.240 nan 0.000 0.444 509 L N 0.991 122.018 121.223 -0.326 0.000 2.093 509 L HA 0.008 4.348 4.340 -0.000 0.000 0.208 509 L C 2.985 179.502 176.870 -0.589 0.000 1.085 509 L CA 1.671 56.294 54.840 -0.362 0.000 0.755 509 L CB -1.630 40.339 42.059 -0.151 0.000 0.904 509 L HN 0.259 nan 8.230 nan 0.000 0.435 510 A N 0.033 122.265 122.820 -0.980 0.000 1.902 510 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 510 A C 2.436 179.714 177.584 -0.511 0.000 1.181 510 A CA 1.734 53.103 52.037 -1.114 0.000 0.623 510 A CB -0.559 17.775 19.000 -1.110 0.000 0.818 510 A HN 0.393 nan 8.150 nan 0.000 0.443 511 A N -1.797 120.754 122.820 -0.449 0.000 2.121 511 A HA -0.029 4.291 4.320 -0.000 0.000 0.218 511 A C 1.737 179.013 177.584 -0.513 0.000 1.154 511 A CA 1.691 53.474 52.037 -0.423 0.000 0.679 511 A CB -0.594 18.140 19.000 -0.444 0.000 0.795 511 A HN 0.726 nan 8.150 nan 0.000 0.458 512 H N -1.946 116.901 119.070 -0.372 0.000 2.855 512 H HA 0.399 4.955 4.556 -0.000 0.000 0.259 512 H C 0.006 175.198 175.328 -0.227 0.000 0.972 512 H CA 0.138 55.975 56.048 -0.352 0.000 1.213 512 H CB 0.539 29.897 29.762 -0.675 0.000 1.451 512 H HN 0.271 nan 8.280 nan 0.000 0.484 513 L N 2.934 124.099 121.223 -0.096 0.000 2.709 513 L HA 0.233 4.573 4.340 -0.000 0.000 0.236 513 L C -1.655 175.227 176.870 0.021 0.000 1.266 513 L CA -1.222 53.611 54.840 -0.013 0.000 0.987 513 L CB 1.146 43.226 42.059 0.035 0.000 1.306 513 L HN 0.101 nan 8.230 nan 0.000 0.467 514 P HA -0.223 nan 4.420 nan 0.000 0.215 514 P C 1.320 178.659 177.300 0.064 0.000 1.153 514 P CA 1.544 64.658 63.100 0.023 0.000 0.853 514 P CB 0.559 32.253 31.700 -0.010 0.000 0.788 515 A N 0.675 123.526 122.820 0.052 0.000 1.970 515 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 515 A C 2.085 179.711 177.584 0.070 0.000 1.170 515 A CA 1.063 53.132 52.037 0.052 0.000 0.645 515 A CB -0.645 18.376 19.000 0.035 0.000 0.816 515 A HN 0.209 nan 8.150 nan 0.000 0.447 516 E N -1.069 119.187 120.200 0.093 0.000 2.318 516 E HA -0.008 4.342 4.350 -0.000 0.000 0.193 516 E C 0.137 176.826 176.600 0.149 0.000 0.998 516 E CA -0.012 56.450 56.400 0.104 0.000 0.859 516 E CB -0.418 29.343 29.700 0.101 0.000 0.812 516 E HN 0.491 nan 8.360 nan 0.000 0.492 517 F N 4.505 124.461 119.950 0.010 0.000 2.651 517 F HA 0.056 4.583 4.527 0.000 0.000 0.369 517 F C 0.521 176.341 175.800 0.033 0.000 1.187 517 F CA -0.407 57.599 58.000 0.010 0.000 1.335 517 F CB -0.592 38.388 39.000 -0.033 0.000 1.707 517 F HN -0.197 nan 8.300 nan 0.000 0.637 518 T N 0.207 114.702 114.554 -0.099 0.000 2.788 518 T HA 0.233 4.583 4.350 -0.000 0.000 0.287 518 T C -1.504 173.085 174.700 -0.186 0.000 1.007 518 T CA -1.538 60.505 62.100 -0.094 0.000 1.005 518 T CB 1.157 69.999 68.868 -0.043 0.000 1.012 518 T HN 0.074 nan 8.240 nan 0.000 0.530 519 P HA -0.034 nan 4.420 nan 0.000 0.216 519 P C 1.619 178.848 177.300 -0.118 0.000 1.150 519 P CA 1.476 64.515 63.100 -0.101 0.000 0.837 519 P CB -0.297 31.367 31.700 -0.061 0.000 0.786 520 A N -0.790 121.977 122.820 -0.089 0.000 1.898 520 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 520 A C 2.306 179.851 177.584 -0.066 0.000 1.181 520 A CA 1.653 53.649 52.037 -0.067 0.000 0.620 520 A CB -1.593 17.381 19.000 -0.043 0.000 0.819 520 A HN 0.027 nan 8.150 nan 0.000 0.442 521 V N -0.449 119.412 119.914 -0.088 0.000 2.427 521 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 521 V C 2.380 178.420 176.094 -0.091 0.000 1.051 521 V CA 2.181 64.441 62.300 -0.067 0.000 1.048 521 V CB -1.052 30.745 31.823 -0.043 0.000 0.666 521 V HN 0.852 nan 8.190 nan 0.000 0.456 522 H N 0.276 119.078 119.070 -0.447 0.000 2.319 522 H HA -0.195 4.362 4.556 0.000 0.000 0.299 522 H C 2.254 177.502 175.328 -0.134 0.000 1.092 522 H CA 1.506 57.245 56.048 -0.515 0.000 1.302 522 H CB 0.109 29.441 29.762 -0.716 0.000 1.373 522 H HN 0.421 nan 8.280 nan 0.000 0.497 523 A N 0.028 122.827 122.820 -0.036 0.000 1.898 523 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 523 A C 2.593 180.196 177.584 0.032 0.000 1.181 523 A CA 1.670 53.678 52.037 -0.048 0.000 0.620 523 A CB -0.733 18.214 19.000 -0.087 0.000 0.819 523 A HN 0.484 nan 8.150 nan 0.000 0.442 524 S N -0.138 115.583 115.700 0.035 0.000 2.368 524 S HA -0.081 4.389 4.470 -0.000 0.000 0.225 524 S C 1.836 176.514 174.600 0.130 0.000 1.030 524 S CA 1.411 59.648 58.200 0.061 0.000 0.999 524 S CB -0.443 62.776 63.200 0.032 0.000 0.844 524 S HN 0.496 nan 8.310 nan 0.000 0.459 525 L N 1.037 122.357 121.223 0.161 0.000 2.046 525 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 525 L C 2.366 179.399 176.870 0.271 0.000 1.077 525 L CA 1.357 56.347 54.840 0.251 0.000 0.747 525 L CB -0.513 41.727 42.059 0.302 0.000 0.896 525 L HN 0.242 nan 8.230 nan 0.000 0.432 526 D N 0.084 120.625 120.400 0.235 0.000 2.144 526 D HA -0.169 4.471 4.640 -0.000 0.000 0.200 526 D C 2.176 178.548 176.300 0.120 0.000 0.978 526 D CA 1.218 55.333 54.000 0.190 0.000 0.833 526 D CB 0.184 41.099 40.800 0.191 0.000 0.961 526 D HN 0.103 nan 8.370 nan 0.000 0.470 527 K N -0.822 119.645 120.400 0.110 0.000 2.057 527 K HA -0.124 4.196 4.320 -0.000 0.000 0.207 527 K C 2.046 178.699 176.600 0.087 0.000 1.049 527 K CA 0.826 57.157 56.287 0.074 0.000 0.931 527 K CB -0.317 32.223 32.500 0.067 0.000 0.714 527 K HN 0.173 nan 8.250 nan 0.000 0.440 528 F N 1.983 121.930 119.950 -0.005 0.000 2.102 528 F HA -0.177 4.350 4.527 -0.000 0.000 0.298 528 F C 1.744 177.518 175.800 -0.043 0.000 1.105 528 F CA 1.382 59.363 58.000 -0.032 0.000 1.239 528 F CB -0.305 38.671 39.000 -0.040 0.000 0.991 528 F HN -0.110 nan 8.300 nan 0.000 0.474 529 L N -0.100 121.047 121.223 -0.128 0.000 2.131 529 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 529 L C 2.747 179.500 176.870 -0.195 0.000 1.092 529 L CA 1.082 55.796 54.840 -0.211 0.000 0.759 529 L CB -1.167 40.891 42.059 -0.000 0.000 0.903 529 L HN 0.280 nan 8.230 nan 0.000 0.435 530 A N -0.707 122.043 122.820 -0.117 0.000 1.930 530 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 530 A C 2.500 179.980 177.584 -0.174 0.000 1.175 530 A CA 1.866 53.835 52.037 -0.112 0.000 0.627 530 A CB -0.422 18.543 19.000 -0.059 0.000 0.815 530 A HN 0.373 nan 8.150 nan 0.000 0.443 531 S N -0.347 115.231 115.700 -0.204 0.000 2.355 531 S HA -0.110 4.360 4.470 -0.000 0.000 0.222 531 S C 1.897 176.319 174.600 -0.296 0.000 1.031 531 S CA 1.323 59.394 58.200 -0.215 0.000 0.993 531 S CB -0.487 62.608 63.200 -0.175 0.000 0.859 531 S HN 0.328 nan 8.310 nan 0.000 0.453 532 V N 2.012 121.663 119.914 -0.438 0.000 2.287 532 V HA -0.189 3.931 4.120 -0.000 0.000 0.248 532 V C 2.473 178.361 176.094 -0.343 0.000 1.053 532 V CA 2.010 64.055 62.300 -0.424 0.000 1.027 532 V CB -0.997 30.496 31.823 -0.550 0.000 0.646 532 V HN 0.436 nan 8.190 nan 0.000 0.447 533 S N -0.416 115.093 115.700 -0.319 0.000 2.370 533 S HA -0.233 4.237 4.470 -0.000 0.000 0.226 533 S C 2.055 176.356 174.600 -0.500 0.000 1.033 533 S CA 2.035 59.993 58.200 -0.403 0.000 1.011 533 S CB -0.487 62.572 63.200 -0.234 0.000 0.852 533 S HN 0.696 nan 8.310 nan 0.000 0.457 534 T N 1.943 116.292 114.554 -0.342 0.000 2.746 534 T HA -0.047 4.303 4.350 -0.000 0.000 0.267 534 T C 1.931 176.458 174.700 -0.288 0.000 1.039 534 T CA 1.184 63.107 62.100 -0.296 0.000 1.142 534 T CB -0.367 68.380 68.868 -0.200 0.000 0.866 534 T HN 0.193 nan 8.240 nan 0.000 0.444 535 V N 1.535 121.293 119.914 -0.260 0.000 2.358 535 V HA -0.063 4.057 4.120 -0.000 0.000 0.246 535 V C 2.438 178.389 176.094 -0.238 0.000 1.047 535 V CA 1.318 63.495 62.300 -0.206 0.000 1.035 535 V CB -0.599 31.122 31.823 -0.169 0.000 0.658 535 V HN 0.459 nan 8.190 nan 0.000 0.452 536 L N 0.674 121.687 121.223 -0.349 0.000 2.275 536 L HA -0.103 4.237 4.340 -0.000 0.000 0.215 536 L C 2.197 178.805 176.870 -0.437 0.000 1.119 536 L CA 1.901 56.504 54.840 -0.394 0.000 0.790 536 L CB -0.740 40.991 42.059 -0.547 0.000 0.919 536 L HN 0.606 nan 8.230 nan 0.000 0.443 537 T N -5.695 108.507 114.554 -0.588 0.000 3.085 537 T HA 0.036 4.386 4.350 -0.000 0.000 0.264 537 T C 1.679 176.190 174.700 -0.314 0.000 1.019 537 T CA 0.380 62.055 62.100 -0.708 0.000 0.910 537 T CB 0.187 68.420 68.868 -1.059 0.000 1.059 537 T HN 0.278 nan 8.240 nan 0.000 0.542 538 S N 1.752 117.340 115.700 -0.187 0.000 2.469 538 S HA 0.015 4.485 4.470 -0.000 0.000 0.238 538 S C 1.484 176.081 174.600 -0.006 0.000 0.998 538 S CA 0.397 58.540 58.200 -0.095 0.000 0.957 538 S CB -0.424 62.722 63.200 -0.090 0.000 0.764 538 S HN 0.559 nan 8.310 nan 0.000 0.514 539 K N -0.558 119.872 120.400 0.050 0.000 2.414 539 K HA 0.342 4.662 4.320 -0.000 0.000 0.204 539 K C 0.511 177.165 176.600 0.090 0.000 1.026 539 K CA -0.248 56.079 56.287 0.067 0.000 1.108 539 K CB 0.001 32.522 32.500 0.035 0.000 0.855 539 K HN 0.383 nan 8.250 nan 0.000 0.517 540 Y N 1.856 122.098 120.300 -0.097 0.000 2.256 540 Y HA -0.238 4.312 4.550 0.000 0.000 0.288 540 Y C 1.136 177.034 175.900 -0.003 0.000 1.155 540 Y CA 0.785 58.842 58.100 -0.072 0.000 1.203 540 Y CB 0.288 38.715 38.460 -0.056 0.000 0.980 540 Y HN 0.127 nan 8.280 nan 0.000 0.530 541 R N 0.000 120.591 120.500 0.152 0.000 2.786 541 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 541 R CA 0.000 56.162 56.100 0.104 0.000 0.921 541 R CB 0.000 30.355 30.300 0.092 0.000 0.687 541 R HN 0.000 nan 8.270 nan 0.000 0.535