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 1gzx_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 0.000 176.105 176.094 0.018 0.000 1.182 401 V CA 0.000 62.303 62.300 0.006 0.000 1.235 401 V CB 0.000 31.823 31.823 0.000 0.000 1.184 402 L N 5.807 127.047 121.223 0.029 0.000 2.433 402 L HA 0.493 4.850 4.340 0.028 0.000 0.275 402 L C 0.980 177.866 176.870 0.026 0.000 1.128 402 L CA 1.070 55.936 54.840 0.042 0.000 0.875 402 L CB 1.262 43.364 42.059 0.071 0.000 1.171 402 L HN 0.891 nan 8.230 nan 0.000 0.463 403 S N 5.249 120.962 115.700 0.021 0.000 2.652 403 S HA 0.499 4.986 4.470 0.028 0.000 0.270 403 S C -1.762 172.844 174.600 0.010 0.000 1.243 403 S CA -1.095 57.112 58.200 0.012 0.000 0.999 403 S CB 1.035 64.240 63.200 0.007 0.000 0.973 403 S HN 0.507 nan 8.310 nan 0.000 0.544 404 P HA -0.008 nan 4.420 nan 0.000 0.218 404 P C 1.438 178.737 177.300 -0.001 0.000 1.148 404 P CA 1.757 64.858 63.100 0.001 0.000 0.822 404 P CB -0.294 31.406 31.700 -0.000 0.000 0.784 405 A N 0.078 122.898 122.820 -0.001 0.000 1.873 405 A HA -0.197 4.139 4.320 0.028 0.000 0.215 405 A C 2.067 179.650 177.584 -0.002 0.000 1.186 405 A CA 1.918 53.954 52.037 -0.002 0.000 0.616 405 A CB -1.403 17.596 19.000 -0.002 0.000 0.823 405 A HN 0.064 nan 8.150 nan 0.000 0.442 406 D N 0.004 120.406 120.400 0.005 0.000 2.092 406 D HA -0.151 4.505 4.640 0.028 0.000 0.193 406 D C 1.854 178.151 176.300 -0.004 0.000 0.994 406 D CA 1.536 55.544 54.000 0.012 0.000 0.828 406 D CB -0.342 40.477 40.800 0.032 0.000 0.963 406 D HN 0.469 nan 8.370 nan 0.000 0.450 407 K N -0.080 120.317 120.400 -0.005 0.000 2.211 407 K HA -0.080 4.257 4.320 0.028 0.000 0.204 407 K C 2.073 178.646 176.600 -0.045 0.000 1.047 407 K CA 1.015 57.284 56.287 -0.029 0.000 0.935 407 K CB -0.040 32.451 32.500 -0.014 0.000 0.728 407 K HN 0.079 nan 8.250 nan 0.000 0.452 408 T N 0.881 115.420 114.554 -0.025 0.000 2.809 408 T HA -0.050 4.317 4.350 0.028 0.000 0.260 408 T C 1.499 176.189 174.700 -0.017 0.000 1.039 408 T CA 0.848 62.936 62.100 -0.019 0.000 1.141 408 T CB -0.167 68.695 68.868 -0.010 0.000 0.869 408 T HN 0.172 nan 8.240 nan 0.000 0.437 409 N N 1.192 119.883 118.700 -0.014 0.000 2.037 409 N HA -0.108 4.649 4.740 0.028 0.000 0.196 409 N C 1.891 177.399 175.510 -0.003 0.000 1.034 409 N CA 1.008 54.056 53.050 -0.003 0.000 0.861 409 N CB -0.875 37.613 38.487 0.001 0.000 1.039 409 N HN 0.161 nan 8.380 nan 0.000 0.427 410 V N 1.382 121.265 119.914 -0.053 0.000 2.427 410 V HA -0.168 3.969 4.120 0.028 0.000 0.248 410 V C 2.055 178.094 176.094 -0.091 0.000 1.051 410 V CA 1.448 63.664 62.300 -0.139 0.000 1.048 410 V CB -0.299 31.317 31.823 -0.345 0.000 0.666 410 V HN 0.360 nan 8.190 nan 0.000 0.456 411 K N 0.138 120.498 120.400 -0.067 0.000 2.217 411 K HA 0.003 4.340 4.320 0.028 0.000 0.202 411 K C 2.217 178.846 176.600 0.048 0.000 1.051 411 K CA 1.233 57.514 56.287 -0.010 0.000 0.952 411 K CB -0.227 32.259 32.500 -0.024 0.000 0.736 411 K HN 0.479 nan 8.250 nan 0.000 0.453 412 A N 1.678 124.519 122.820 0.035 0.000 1.874 412 A HA 0.036 4.373 4.320 0.028 0.000 0.214 412 A C 2.411 180.038 177.584 0.071 0.000 1.189 412 A CA 1.358 53.421 52.037 0.044 0.000 0.615 412 A CB -0.575 18.442 19.000 0.029 0.000 0.830 412 A HN 0.258 nan 8.150 nan 0.000 0.443 413 A N -1.179 121.700 122.820 0.098 0.000 1.865 413 A HA -0.228 4.108 4.320 0.028 0.000 0.217 413 A C 2.164 179.834 177.584 0.143 0.000 1.191 413 A CA 1.475 53.594 52.037 0.137 0.000 0.623 413 A CB -1.061 18.052 19.000 0.189 0.000 0.826 413 A HN 0.813 nan 8.150 nan 0.000 0.444 414 W N 0.629 121.926 121.300 -0.006 0.000 2.363 414 W HA -0.145 4.532 4.660 0.029 0.000 0.296 414 W C 2.138 178.653 176.519 -0.006 0.000 1.212 414 W CA 1.528 58.869 57.345 -0.008 0.000 1.260 414 W CB -0.406 29.012 29.460 -0.070 0.000 1.131 414 W HN 0.411 nan 8.180 nan 0.000 0.530 415 G N 0.517 109.363 108.800 0.077 0.000 2.448 415 G HA2 -0.254 3.723 3.960 0.028 0.000 0.219 415 G HA3 -0.254 3.723 3.960 0.028 0.000 0.219 415 G C 1.625 176.473 174.900 -0.085 0.000 1.127 415 G CA 0.617 45.715 45.100 -0.004 0.000 0.766 415 G HN 0.128 nan 8.290 nan 0.000 0.552 416 K N 0.338 120.697 120.400 -0.069 0.000 2.116 416 K HA 0.013 4.350 4.320 0.028 0.000 0.203 416 K C 2.786 179.322 176.600 -0.107 0.000 1.052 416 K CA 1.122 57.376 56.287 -0.055 0.000 0.952 416 K CB -0.492 32.012 32.500 0.006 0.000 0.729 416 K HN 0.354 nan 8.250 nan 0.000 0.446 417 V N 0.059 119.822 119.914 -0.250 0.000 2.332 417 V HA -0.137 4.000 4.120 0.028 0.000 0.248 417 V C 1.463 177.322 176.094 -0.392 0.000 1.055 417 V CA 2.109 64.196 62.300 -0.355 0.000 1.038 417 V CB -1.372 30.060 31.823 -0.652 0.000 0.651 417 V HN 0.454 nan 8.190 nan 0.000 0.450 418 G N 0.415 108.955 108.800 -0.433 0.000 2.632 418 G HA2 -0.339 3.637 3.960 0.028 0.000 0.322 418 G HA3 -0.339 3.637 3.960 0.028 0.000 0.322 418 G C 1.263 175.936 174.900 -0.379 0.000 1.326 418 G CA 1.611 46.519 45.100 -0.321 0.000 0.986 418 G HN 1.884 nan 8.290 nan 0.000 0.541 419 A N -1.113 121.477 122.820 -0.383 0.000 2.298 419 A HA -0.068 4.269 4.320 0.028 0.000 0.215 419 A C 1.720 178.911 177.584 -0.655 0.000 1.193 419 A CA 2.292 54.055 52.037 -0.456 0.000 0.697 419 A CB -0.615 18.141 19.000 -0.406 0.000 0.774 419 A HN 0.733 nan 8.150 nan 0.000 0.492 420 H N -1.516 117.274 119.070 -0.467 0.000 2.551 420 H HA 0.312 4.885 4.556 0.027 0.000 0.271 420 H C 2.287 177.065 175.328 -0.918 0.000 0.984 420 H CA 0.579 56.194 56.048 -0.722 0.000 1.164 420 H CB -0.183 28.859 29.762 -1.201 0.000 1.437 420 H HN 0.550 nan 8.280 nan 0.000 0.550 421 A N 1.234 123.693 122.820 -0.602 0.000 1.927 421 A HA -0.208 4.128 4.320 0.028 0.000 0.220 421 A C 2.754 180.232 177.584 -0.176 0.000 1.185 421 A CA 1.933 53.711 52.037 -0.432 0.000 0.639 421 A CB -1.200 17.639 19.000 -0.267 0.000 0.820 421 A HN 0.467 nan 8.150 nan 0.000 0.451 422 G N -0.894 107.818 108.800 -0.146 0.000 2.418 422 G HA2 -0.197 3.780 3.960 0.028 0.000 0.217 422 G HA3 -0.197 3.780 3.960 0.028 0.000 0.217 422 G C 1.440 176.328 174.900 -0.019 0.000 1.158 422 G CA 1.017 46.086 45.100 -0.052 0.000 0.771 422 G HN 0.688 nan 8.290 nan 0.000 0.545 423 E N -0.580 119.581 120.200 -0.066 0.000 2.152 423 E HA -0.019 4.348 4.350 0.028 0.000 0.192 423 E C 2.092 178.808 176.600 0.194 0.000 0.983 423 E CA 0.438 56.864 56.400 0.043 0.000 0.818 423 E CB -0.195 29.531 29.700 0.044 0.000 0.758 423 E HN 0.705 nan 8.360 nan 0.000 0.467 424 Y N 0.327 120.565 120.300 -0.104 0.000 2.242 424 Y HA -0.117 4.449 4.550 0.027 0.000 0.291 424 Y C 2.652 178.544 175.900 -0.014 0.000 1.137 424 Y CA 0.156 58.186 58.100 -0.117 0.000 1.181 424 Y CB -0.238 38.128 38.460 -0.157 0.000 0.989 424 Y HN 0.146 nan 8.280 nan 0.000 0.527 425 G N 0.489 109.397 108.800 0.181 0.000 2.480 425 G HA2 -0.313 3.664 3.960 0.028 0.000 0.216 425 G HA3 -0.313 3.664 3.960 0.028 0.000 0.216 425 G C 1.876 176.823 174.900 0.078 0.000 1.200 425 G CA 1.184 46.358 45.100 0.122 0.000 0.782 425 G HN 0.435 nan 8.290 nan 0.000 0.554 426 A N 0.538 123.407 122.820 0.083 0.000 1.908 426 A HA -0.098 4.239 4.320 0.028 0.000 0.218 426 A C 2.190 179.819 177.584 0.076 0.000 1.181 426 A CA 2.207 54.297 52.037 0.088 0.000 0.627 426 A CB -0.526 18.530 19.000 0.093 0.000 0.818 426 A HN 0.532 nan 8.150 nan 0.000 0.445 427 E N -0.313 119.940 120.200 0.089 0.000 2.047 427 E HA -0.099 4.268 4.350 0.028 0.000 0.191 427 E C 2.164 178.769 176.600 0.007 0.000 0.987 427 E CA 0.999 57.440 56.400 0.068 0.000 0.799 427 E CB -0.269 29.488 29.700 0.094 0.000 0.752 427 E HN 0.536 nan 8.360 nan 0.000 0.449 428 A N 0.960 123.781 122.820 0.002 0.000 1.933 428 A HA -0.156 4.181 4.320 0.028 0.000 0.218 428 A C 2.181 179.694 177.584 -0.120 0.000 1.175 428 A CA 1.113 53.126 52.037 -0.039 0.000 0.628 428 A CB -0.620 18.381 19.000 0.002 0.000 0.814 428 A HN 0.299 nan 8.150 nan 0.000 0.444 429 L N -1.002 120.121 121.223 -0.167 0.000 1.994 429 L HA -0.210 4.146 4.340 0.028 0.000 0.208 429 L C 2.704 179.250 176.870 -0.539 0.000 1.071 429 L CA 1.933 56.509 54.840 -0.441 0.000 0.745 429 L CB -0.564 41.304 42.059 -0.318 0.000 0.892 429 L HN 0.597 nan 8.230 nan 0.000 0.431 430 E N 0.390 120.481 120.200 -0.182 0.000 2.097 430 E HA -0.265 4.102 4.350 0.028 0.000 0.196 430 E C 2.323 178.895 176.600 -0.047 0.000 1.000 430 E CA 1.399 57.790 56.400 -0.015 0.000 0.804 430 E CB 0.078 29.816 29.700 0.063 0.000 0.740 430 E HN 0.365 nan 8.360 nan 0.000 0.454 431 R N -0.078 120.377 120.500 -0.075 0.000 2.092 431 R HA -0.102 4.255 4.340 0.028 0.000 0.231 431 R C 2.558 178.837 176.300 -0.034 0.000 1.119 431 R CA 1.528 57.592 56.100 -0.060 0.000 0.970 431 R CB -0.383 29.881 30.300 -0.061 0.000 0.864 431 R HN 0.357 nan 8.270 nan 0.000 0.440 432 M N 0.308 119.865 119.600 -0.071 0.000 2.099 432 M HA -0.140 4.356 4.480 0.028 0.000 0.262 432 M C 1.373 177.746 176.300 0.121 0.000 1.067 432 M CA 1.770 57.101 55.300 0.052 0.000 1.124 432 M CB -0.015 32.516 32.600 -0.116 0.000 1.353 432 M HN 0.003 nan 8.290 nan 0.000 0.410 433 F N 0.754 120.743 119.950 0.064 0.000 2.171 433 F HA -0.169 4.373 4.527 0.025 0.000 0.300 433 F C 2.121 177.929 175.800 0.012 0.000 1.090 433 F CA 1.192 59.212 58.000 0.033 0.000 1.293 433 F CB -1.115 37.877 39.000 -0.013 0.000 1.013 433 F HN 0.177 nan 8.300 nan 0.000 0.486 434 L N -1.526 119.783 121.223 0.143 0.000 2.127 434 L HA -0.093 4.264 4.340 0.028 0.000 0.203 434 L C 2.347 179.178 176.870 -0.064 0.000 1.080 434 L CA 0.990 55.850 54.840 0.032 0.000 0.768 434 L CB -0.647 41.404 42.059 -0.014 0.000 0.924 434 L HN -0.011 nan 8.230 nan 0.000 0.444 435 S N -0.738 114.859 115.700 -0.172 0.000 2.414 435 S HA 0.048 4.534 4.470 0.028 0.000 0.227 435 S C 0.511 174.712 174.600 -0.665 0.000 1.022 435 S CA 0.803 58.694 58.200 -0.515 0.000 0.958 435 S CB 0.035 62.699 63.200 -0.893 0.000 0.797 435 S HN 0.204 nan 8.310 nan 0.000 0.493 436 F N 1.460 121.459 119.950 0.081 0.000 2.531 436 F HA 0.346 4.890 4.527 0.029 0.000 0.333 436 F C -2.014 173.862 175.800 0.127 0.000 1.292 436 F CA -2.115 55.940 58.000 0.091 0.000 1.184 436 F CB 1.356 40.407 39.000 0.085 0.000 1.426 436 F HN -0.013 nan 8.300 nan 0.000 0.559 437 P HA -0.209 nan 4.420 nan 0.000 0.218 437 P C 1.709 179.116 177.300 0.179 0.000 1.146 437 P CA 1.700 64.900 63.100 0.166 0.000 0.813 437 P CB -0.278 31.477 31.700 0.090 0.000 0.778 438 T N -2.629 112.038 114.554 0.190 0.000 2.897 438 T HA -0.161 4.206 4.350 0.028 0.000 0.271 438 T C 1.667 176.507 174.700 0.234 0.000 1.084 438 T CA 2.059 64.260 62.100 0.169 0.000 1.123 438 T CB -1.856 67.108 68.868 0.159 0.000 0.865 438 T HN 0.296 nan 8.240 nan 0.000 0.496 439 T N -0.994 113.759 114.554 0.331 0.000 3.085 439 T HA 0.175 4.541 4.350 0.028 0.000 0.263 439 T C 1.724 176.765 174.700 0.569 0.000 1.127 439 T CA 0.417 62.800 62.100 0.472 0.000 1.103 439 T CB -0.354 68.755 68.868 0.402 0.000 0.921 439 T HN 0.400 nan 8.240 nan 0.000 0.510 440 K N 1.387 122.003 120.400 0.361 0.000 2.365 440 K HA -0.009 4.328 4.320 0.028 0.000 0.199 440 K C 2.533 179.202 176.600 0.116 0.000 1.045 440 K CA 1.217 57.602 56.287 0.164 0.000 0.962 440 K CB -0.308 32.187 32.500 -0.008 0.000 0.759 440 K HN 0.646 nan 8.250 nan 0.000 0.469 441 T N -1.625 112.955 114.554 0.044 0.000 2.822 441 T HA -0.212 4.155 4.350 0.028 0.000 0.270 441 T C 1.474 175.990 174.700 -0.308 0.000 1.064 441 T CA 1.170 63.168 62.100 -0.170 0.000 1.131 441 T CB -0.366 68.335 68.868 -0.278 0.000 0.858 441 T HN 0.198 nan 8.240 nan 0.000 0.483 442 Y N 0.048 120.360 120.300 0.020 0.000 2.523 442 Y HA 0.401 4.962 4.550 0.020 0.000 0.279 442 Y C 0.558 176.151 175.900 -0.512 0.000 1.139 442 Y CA -0.656 57.301 58.100 -0.238 0.000 1.296 442 Y CB 0.125 38.391 38.460 -0.323 0.000 1.045 442 Y HN 0.252 nan 8.280 nan 0.000 0.538 443 F N -0.576 119.339 119.950 -0.058 0.000 2.688 443 F HA 0.361 4.906 4.527 0.030 0.000 0.376 443 F C -1.877 173.844 175.800 -0.131 0.000 1.428 443 F CA -2.551 55.276 58.000 -0.289 0.000 1.156 443 F CB 0.365 38.919 39.000 -0.744 0.000 1.141 443 F HN -0.136 nan 8.300 nan 0.000 0.521 444 P HA -0.204 nan 4.420 nan 0.000 0.221 444 P C 1.205 178.628 177.300 0.204 0.000 1.145 444 P CA 1.731 64.909 63.100 0.130 0.000 0.795 444 P CB -0.177 31.562 31.700 0.066 0.000 0.775 445 H N -3.241 115.884 119.070 0.091 0.000 2.539 445 H HA 0.243 4.816 4.556 0.028 0.000 0.269 445 H C 0.403 175.921 175.328 0.316 0.000 0.980 445 H CA -0.704 55.440 56.048 0.159 0.000 1.152 445 H CB -1.009 28.844 29.762 0.152 0.000 1.407 445 H HN 0.129 nan 8.280 nan 0.000 0.564 446 F N 1.696 121.522 119.950 -0.206 0.000 2.432 446 F HA 0.177 4.723 4.527 0.032 0.000 0.329 446 F C 0.318 176.050 175.800 -0.113 0.000 1.076 446 F CA -1.400 56.476 58.000 -0.207 0.000 1.018 446 F CB 1.517 40.383 39.000 -0.224 0.000 1.201 446 F HN 0.005 nan 8.300 nan 0.000 0.489 447 D N 3.221 123.628 120.400 0.011 0.000 2.336 447 D HA 0.142 4.799 4.640 0.028 0.000 0.249 447 D C 0.271 176.575 176.300 0.007 0.000 1.213 447 D CA 0.150 54.148 54.000 -0.005 0.000 0.870 447 D CB 0.669 41.450 40.800 -0.033 0.000 1.076 447 D HN 0.441 nan 8.370 nan 0.000 0.483 448 L N 2.642 123.857 121.223 -0.013 0.000 2.592 448 L HA 0.069 4.426 4.340 0.028 0.000 0.227 448 L C 1.166 178.055 176.870 0.032 0.000 1.127 448 L CA -0.176 54.629 54.840 -0.058 0.000 0.884 448 L CB -0.399 41.498 42.059 -0.271 0.000 1.065 448 L HN 0.425 nan 8.230 nan 0.000 0.457 449 S N -1.149 114.574 115.700 0.038 0.000 2.569 449 S HA -0.088 4.399 4.470 0.028 0.000 0.274 449 S C 0.340 175.029 174.600 0.148 0.000 1.353 449 S CA -0.365 57.881 58.200 0.077 0.000 1.023 449 S CB 0.325 63.555 63.200 0.050 0.000 0.876 449 S HN 0.257 nan 8.310 nan 0.000 0.540 450 H N 1.384 120.475 119.070 0.035 0.000 3.216 450 H HA 0.268 4.840 4.556 0.028 0.000 0.283 450 H C 1.656 177.002 175.328 0.030 0.000 0.921 450 H CA 1.112 57.183 56.048 0.039 0.000 1.419 450 H CB -0.516 29.262 29.762 0.027 0.000 1.460 450 H HN 1.243 nan 8.280 nan 0.000 0.553 451 G N 3.219 112.002 108.800 -0.029 0.000 2.157 451 G HA2 -0.296 3.680 3.960 0.028 0.000 0.248 451 G HA3 -0.296 3.680 3.960 0.028 0.000 0.248 451 G C 0.573 175.441 174.900 -0.052 0.000 0.979 451 G CA 0.527 45.506 45.100 -0.200 0.000 0.650 451 G HN 0.927 nan 8.290 nan 0.000 0.529 452 S N 0.059 115.769 115.700 0.017 0.000 2.643 452 S HA 0.336 4.822 4.470 0.028 0.000 0.310 452 S C 1.893 176.473 174.600 -0.033 0.000 1.253 452 S CA 0.868 59.063 58.200 -0.008 0.000 1.047 452 S CB 0.658 63.868 63.200 0.018 0.000 0.767 452 S HN 1.759 nan 8.310 nan 0.000 0.498 453 A N 4.277 127.059 122.820 -0.062 0.000 2.067 453 A HA -0.013 4.323 4.320 0.028 0.000 0.217 453 A C 2.143 179.666 177.584 -0.101 0.000 1.156 453 A CA 1.157 53.156 52.037 -0.063 0.000 0.683 453 A CB -0.428 18.537 19.000 -0.058 0.000 0.808 453 A HN 0.941 nan 8.150 nan 0.000 0.455 454 Q N -0.567 119.116 119.800 -0.194 0.000 2.016 454 Q HA -0.101 4.256 4.340 0.028 0.000 0.200 454 Q C 2.066 177.895 176.000 -0.285 0.000 0.978 454 Q CA 1.670 57.210 55.803 -0.438 0.000 0.833 454 Q CB -0.254 27.991 28.738 -0.822 0.000 0.895 454 Q HN 0.447 nan 8.270 nan 0.000 0.427 455 V N 0.954 120.836 119.914 -0.054 0.000 2.594 455 V HA -0.256 3.880 4.120 0.028 0.000 0.253 455 V C 2.043 178.243 176.094 0.177 0.000 1.069 455 V CA 1.619 64.045 62.300 0.209 0.000 1.082 455 V CB -0.325 31.656 31.823 0.263 0.000 0.680 455 V HN 0.227 nan 8.190 nan 0.000 0.469 456 K N 0.484 120.932 120.400 0.081 0.000 2.001 456 K HA -0.055 4.282 4.320 0.028 0.000 0.208 456 K C 2.205 178.851 176.600 0.077 0.000 1.048 456 K CA 1.482 57.809 56.287 0.067 0.000 0.932 456 K CB -1.014 31.500 32.500 0.025 0.000 0.715 456 K HN 0.444 nan 8.250 nan 0.000 0.437 457 G N -0.520 108.316 108.800 0.060 0.000 2.476 457 G HA2 -0.350 3.627 3.960 0.028 0.000 0.218 457 G HA3 -0.350 3.627 3.960 0.028 0.000 0.218 457 G C 1.434 176.418 174.900 0.140 0.000 1.164 457 G CA 1.625 46.769 45.100 0.074 0.000 0.768 457 G HN 0.445 nan 8.290 nan 0.000 0.560 458 H N 0.755 119.903 119.070 0.131 0.000 2.352 458 H HA -0.013 4.560 4.556 0.028 0.000 0.299 458 H C 2.706 178.145 175.328 0.185 0.000 1.097 458 H CA 1.960 58.156 56.048 0.245 0.000 1.311 458 H CB -0.572 29.484 29.762 0.490 0.000 1.377 458 H HN 0.252 nan 8.280 nan 0.000 0.504 459 G N 0.221 109.062 108.800 0.067 0.000 2.442 459 G HA2 -0.322 3.654 3.960 0.028 0.000 0.219 459 G HA3 -0.322 3.654 3.960 0.028 0.000 0.219 459 G C 1.756 176.660 174.900 0.007 0.000 1.141 459 G CA 1.090 46.203 45.100 0.023 0.000 0.763 459 G HN 0.323 nan 8.290 nan 0.000 0.554 460 K N 1.056 121.467 120.400 0.018 0.000 2.026 460 K HA -0.004 4.332 4.320 0.028 0.000 0.208 460 K C 2.391 179.005 176.600 0.023 0.000 1.048 460 K CA 1.433 57.735 56.287 0.024 0.000 0.929 460 K CB -0.466 32.050 32.500 0.026 0.000 0.713 460 K HN 0.268 nan 8.250 nan 0.000 0.439 461 K N -0.280 120.119 120.400 -0.002 0.000 2.026 461 K HA -0.073 4.264 4.320 0.028 0.000 0.208 461 K C 2.009 178.596 176.600 -0.022 0.000 1.048 461 K CA 1.536 57.823 56.287 -0.000 0.000 0.929 461 K CB -0.274 32.232 32.500 0.010 0.000 0.713 461 K HN -0.059 nan 8.250 nan 0.000 0.439 462 V N 1.129 120.981 119.914 -0.105 0.000 2.307 462 V HA -0.241 3.896 4.120 0.028 0.000 0.245 462 V C 2.299 178.425 176.094 0.053 0.000 1.045 462 V CA 2.048 64.320 62.300 -0.048 0.000 1.024 462 V CB -0.756 31.015 31.823 -0.088 0.000 0.651 462 V HN 0.387 nan 8.190 nan 0.000 0.449 463 A N -0.086 122.795 122.820 0.102 0.000 1.933 463 A HA -0.250 4.087 4.320 0.028 0.000 0.218 463 A C 1.972 179.705 177.584 0.248 0.000 1.175 463 A CA 2.003 54.187 52.037 0.245 0.000 0.628 463 A CB -0.652 18.476 19.000 0.213 0.000 0.814 463 A HN 0.535 nan 8.150 nan 0.000 0.444 464 D N 0.235 120.725 120.400 0.150 0.000 2.104 464 D HA -0.109 4.547 4.640 0.028 0.000 0.194 464 D C 2.233 178.597 176.300 0.106 0.000 0.994 464 D CA 1.717 55.793 54.000 0.126 0.000 0.830 464 D CB -0.514 40.336 40.800 0.084 0.000 0.959 464 D HN 0.424 nan 8.370 nan 0.000 0.452 465 A N 0.468 123.332 122.820 0.074 0.000 1.933 465 A HA -0.120 4.216 4.320 0.028 0.000 0.218 465 A C 2.386 179.977 177.584 0.010 0.000 1.175 465 A CA 0.889 52.952 52.037 0.044 0.000 0.628 465 A CB -0.659 18.364 19.000 0.037 0.000 0.814 465 A HN 0.219 nan 8.150 nan 0.000 0.444 466 L N -1.038 120.172 121.223 -0.022 0.000 2.072 466 L HA -0.122 4.234 4.340 0.028 0.000 0.205 466 L C 2.771 179.447 176.870 -0.322 0.000 1.079 466 L CA 1.678 56.400 54.840 -0.197 0.000 0.752 466 L CB -0.833 41.030 42.059 -0.327 0.000 0.906 466 L HN 0.353 nan 8.230 nan 0.000 0.436 467 T N -0.543 113.949 114.554 -0.104 0.000 2.720 467 T HA -0.240 4.126 4.350 0.028 0.000 0.268 467 T C 1.601 176.335 174.700 0.056 0.000 1.037 467 T CA 2.096 64.249 62.100 0.089 0.000 1.144 467 T CB -0.347 68.746 68.868 0.376 0.000 0.864 467 T HN 0.373 nan 8.240 nan 0.000 0.444 468 N N 0.797 119.554 118.700 0.096 0.000 2.300 468 N HA 0.048 4.805 4.740 0.028 0.000 0.179 468 N C 1.882 177.526 175.510 0.222 0.000 1.016 468 N CA 0.978 54.140 53.050 0.186 0.000 0.876 468 N CB -0.239 38.334 38.487 0.144 0.000 0.979 468 N HN 0.321 nan 8.380 nan 0.000 0.432 469 A N 0.059 122.945 122.820 0.110 0.000 1.929 469 A HA -0.002 4.335 4.320 0.028 0.000 0.216 469 A C 2.300 179.982 177.584 0.163 0.000 1.176 469 A CA 1.111 53.236 52.037 0.147 0.000 0.628 469 A CB -0.795 18.260 19.000 0.091 0.000 0.816 469 A HN 0.185 nan 8.150 nan 0.000 0.444 470 V N 0.069 119.986 119.914 0.006 0.000 2.233 470 V HA -0.281 3.855 4.120 0.028 0.000 0.247 470 V C 2.923 178.967 176.094 -0.084 0.000 1.050 470 V CA 2.049 64.244 62.300 -0.174 0.000 1.010 470 V CB -1.167 30.412 31.823 -0.406 0.000 0.637 470 V HN 0.589 nan 8.190 nan 0.000 0.444 471 A N -1.789 120.991 122.820 -0.067 0.000 2.259 471 A HA -0.157 4.179 4.320 0.028 0.000 0.212 471 A C 1.317 178.628 177.584 -0.454 0.000 1.178 471 A CA 1.217 53.139 52.037 -0.192 0.000 0.734 471 A CB -0.592 18.288 19.000 -0.201 0.000 0.774 471 A HN 0.815 nan 8.150 nan 0.000 0.481 472 H N -1.609 117.469 119.070 0.014 0.000 2.904 472 H HA 0.126 4.698 4.556 0.028 0.000 0.242 472 H C 1.167 176.514 175.328 0.030 0.000 1.193 472 H CA 0.437 56.497 56.048 0.019 0.000 0.946 472 H CB 0.086 29.859 29.762 0.018 0.000 2.135 472 H HN 0.237 nan 8.280 nan 0.000 0.652 473 V N -0.263 119.709 119.914 0.097 0.000 2.527 473 V HA -0.262 3.875 4.120 0.028 0.000 0.255 473 V C 1.862 178.009 176.094 0.089 0.000 1.081 473 V CA 1.913 64.280 62.300 0.111 0.000 1.092 473 V CB -0.096 31.756 31.823 0.047 0.000 0.673 473 V HN 0.352 nan 8.190 nan 0.000 0.470 474 D N -0.380 120.061 120.400 0.068 0.000 2.234 474 D HA -0.017 4.640 4.640 0.028 0.000 0.205 474 D C 0.731 177.065 176.300 0.056 0.000 0.962 474 D CA 1.209 55.239 54.000 0.050 0.000 0.855 474 D CB 0.160 40.978 40.800 0.030 0.000 0.951 474 D HN 0.541 nan 8.370 nan 0.000 0.500 475 D N -0.607 119.843 120.400 0.083 0.000 2.945 475 D HA 0.150 4.806 4.640 0.028 0.000 0.340 475 D C 0.933 177.270 176.300 0.061 0.000 1.240 475 D CA -0.117 53.923 54.000 0.066 0.000 0.749 475 D CB 0.178 41.025 40.800 0.079 0.000 1.217 475 D HN -0.176 nan 8.370 nan 0.000 0.514 476 M N 0.459 120.088 119.600 0.049 0.000 2.175 476 M HA 0.065 4.562 4.480 0.028 0.000 0.264 476 M C -1.121 175.168 176.300 -0.019 0.000 1.063 476 M CA 1.612 56.926 55.300 0.024 0.000 1.119 476 M CB -0.288 32.323 32.600 0.018 0.000 1.377 476 M HN 0.089 nan 8.290 nan 0.000 0.415 477 P HA -0.160 nan 4.420 nan 0.000 0.214 477 P C 0.357 177.640 177.300 -0.029 0.000 1.169 477 P CA 1.772 64.855 63.100 -0.028 0.000 0.908 477 P CB -0.242 31.447 31.700 -0.020 0.000 0.791 478 N N -1.025 117.660 118.700 -0.025 0.000 2.216 478 N HA -0.040 4.716 4.740 0.028 0.000 0.183 478 N C 1.722 177.188 175.510 -0.073 0.000 1.017 478 N CA 1.181 54.210 53.050 -0.036 0.000 0.861 478 N CB -0.826 37.646 38.487 -0.025 0.000 0.986 478 N HN 0.043 nan 8.380 nan 0.000 0.428 479 A N 0.288 123.046 122.820 -0.103 0.000 1.969 479 A HA 0.044 4.381 4.320 0.028 0.000 0.218 479 A C 1.585 179.099 177.584 -0.117 0.000 1.169 479 A CA 0.891 52.807 52.037 -0.202 0.000 0.635 479 A CB -0.266 18.559 19.000 -0.290 0.000 0.810 479 A HN 0.229 nan 8.150 nan 0.000 0.445 480 L N 0.243 121.424 121.223 -0.069 0.000 2.818 480 L HA 0.052 4.409 4.340 0.028 0.000 0.243 480 L C 2.310 179.163 176.870 -0.029 0.000 1.185 480 L CA 0.681 55.492 54.840 -0.048 0.000 0.988 480 L CB -0.003 42.017 42.059 -0.064 0.000 1.292 480 L HN 0.575 nan 8.230 nan 0.000 0.519 481 S N 0.834 116.518 115.700 -0.027 0.000 2.356 481 S HA -0.209 4.278 4.470 0.028 0.000 0.223 481 S C 2.199 176.807 174.600 0.015 0.000 1.032 481 S CA 1.152 59.347 58.200 -0.007 0.000 1.005 481 S CB -0.048 63.148 63.200 -0.005 0.000 0.867 481 S HN 0.380 nan 8.310 nan 0.000 0.449 482 A N 1.390 124.221 122.820 0.018 0.000 1.948 482 A HA 0.018 4.355 4.320 0.028 0.000 0.220 482 A C 2.253 179.875 177.584 0.063 0.000 1.177 482 A CA 1.728 53.788 52.037 0.038 0.000 0.636 482 A CB -0.905 18.115 19.000 0.033 0.000 0.815 482 A HN 0.533 nan 8.150 nan 0.000 0.449 483 L N 0.409 121.679 121.223 0.078 0.000 2.109 483 L HA -0.092 4.265 4.340 0.028 0.000 0.207 483 L C 2.797 179.776 176.870 0.181 0.000 1.086 483 L CA 2.172 57.109 54.840 0.162 0.000 0.760 483 L CB -0.379 41.759 42.059 0.132 0.000 0.910 483 L HN 0.505 nan 8.230 nan 0.000 0.437 484 S N -1.992 113.746 115.700 0.064 0.000 2.481 484 S HA -0.088 4.398 4.470 0.028 0.000 0.231 484 S C 1.533 176.115 174.600 -0.030 0.000 0.996 484 S CA 0.625 58.845 58.200 0.034 0.000 0.942 484 S CB -0.289 62.895 63.200 -0.026 0.000 0.768 484 S HN 0.362 nan 8.310 nan 0.000 0.520 485 D N 1.876 122.263 120.400 -0.022 0.000 2.084 485 D HA 0.013 4.669 4.640 0.028 0.000 0.199 485 D C 1.938 178.163 176.300 -0.126 0.000 0.981 485 D CA 0.785 54.734 54.000 -0.084 0.000 0.841 485 D CB -0.617 40.226 40.800 0.071 0.000 0.997 485 D HN 0.294 nan 8.370 nan 0.000 0.454 486 L N 0.940 122.165 121.223 0.004 0.000 1.997 486 L HA -0.263 4.093 4.340 0.028 0.000 0.216 486 L C 2.138 178.938 176.870 -0.116 0.000 1.074 486 L CA 2.076 56.897 54.840 -0.031 0.000 0.763 486 L CB -0.830 41.237 42.059 0.013 0.000 0.890 486 L HN 0.117 nan 8.230 nan 0.000 0.434 487 H N -0.651 118.415 119.070 -0.006 0.000 2.353 487 H HA 0.019 4.590 4.556 0.025 0.000 0.300 487 H C 2.115 177.388 175.328 -0.091 0.000 1.090 487 H CA 1.591 57.688 56.048 0.081 0.000 1.327 487 H CB -0.574 29.380 29.762 0.319 0.000 1.383 487 H HN 0.535 nan 8.280 nan 0.000 0.508 488 A N 0.307 122.997 122.820 -0.217 0.000 1.898 488 A HA -0.113 4.224 4.320 0.028 0.000 0.214 488 A C 1.417 178.592 177.584 -0.681 0.000 1.183 488 A CA 1.447 53.019 52.037 -0.775 0.000 0.622 488 A CB -0.122 18.523 19.000 -0.592 0.000 0.824 488 A HN 0.459 nan 8.150 nan 0.000 0.444 489 H N -1.636 117.333 119.070 -0.169 0.000 2.750 489 H HA 0.198 4.768 4.556 0.024 0.000 0.263 489 H C 1.659 176.920 175.328 -0.112 0.000 0.964 489 H CA 1.177 57.143 56.048 -0.136 0.000 1.205 489 H CB 0.369 30.084 29.762 -0.078 0.000 1.454 489 H HN 0.622 nan 8.280 nan 0.000 0.503 490 K N 1.030 121.402 120.400 -0.047 0.000 2.363 490 K HA 0.116 4.452 4.320 0.028 0.000 0.215 490 K C 1.726 178.272 176.600 -0.090 0.000 1.179 490 K CA 0.073 56.329 56.287 -0.051 0.000 0.856 490 K CB 0.220 32.697 32.500 -0.040 0.000 1.371 490 K HN 0.006 nan 8.250 nan 0.000 0.455 491 L N 1.012 122.154 121.223 -0.134 0.000 2.056 491 L HA 0.039 4.396 4.340 0.028 0.000 0.207 491 L C 0.722 177.561 176.870 -0.052 0.000 1.078 491 L CA 0.853 55.612 54.840 -0.135 0.000 0.749 491 L CB -0.464 41.443 42.059 -0.253 0.000 0.901 491 L HN 0.271 nan 8.230 nan 0.000 0.433 492 R N -0.397 120.057 120.500 -0.077 0.000 3.405 492 R HA -0.140 4.217 4.340 0.028 0.000 0.258 492 R C -0.615 175.787 176.300 0.170 0.000 1.030 492 R CA -0.000 56.065 56.100 -0.058 0.000 0.691 492 R CB -1.993 28.267 30.300 -0.067 0.000 1.093 492 R HN 0.088 nan 8.270 nan 0.000 0.448 493 V N 0.975 121.009 119.914 0.200 0.000 2.585 493 V HA -0.029 4.108 4.120 0.028 0.000 0.296 493 V C 1.199 177.464 176.094 0.284 0.000 1.035 493 V CA -0.019 62.260 62.300 -0.036 0.000 1.084 493 V CB 0.980 32.653 31.823 -0.250 0.000 0.953 493 V HN 0.236 nan 8.190 nan 0.000 0.483 494 D N 6.417 126.972 120.400 0.258 0.000 2.458 494 D HA 0.056 4.713 4.640 0.028 0.000 0.243 494 D C -1.503 174.925 176.300 0.215 0.000 1.146 494 D CA -1.317 52.848 54.000 0.276 0.000 0.877 494 D CB 1.878 42.828 40.800 0.251 0.000 1.176 494 D HN 0.254 nan 8.370 nan 0.000 0.461 495 P HA -0.211 nan 4.420 nan 0.000 0.218 495 P C 1.499 178.897 177.300 0.163 0.000 1.150 495 P CA 1.184 64.326 63.100 0.069 0.000 0.841 495 P CB 0.038 31.652 31.700 -0.144 0.000 0.784 496 V N -2.745 117.224 119.914 0.092 0.000 2.720 496 V HA -0.218 3.919 4.120 0.028 0.000 0.256 496 V C 1.497 177.602 176.094 0.018 0.000 1.082 496 V CA 2.063 64.389 62.300 0.044 0.000 1.101 496 V CB -1.776 30.063 31.823 0.027 0.000 0.693 496 V HN 0.051 nan 8.190 nan 0.000 0.479 497 N N 0.139 118.838 118.700 -0.003 0.000 2.459 497 N HA 0.100 4.857 4.740 0.028 0.000 0.181 497 N C 1.353 176.732 175.510 -0.219 0.000 1.046 497 N CA 1.313 54.281 53.050 -0.138 0.000 0.904 497 N CB -0.389 37.951 38.487 -0.244 0.000 0.964 497 N HN 0.571 nan 8.380 nan 0.000 0.444 498 F N 1.577 121.460 119.950 -0.111 0.000 2.134 498 F HA -0.101 4.439 4.527 0.021 0.000 0.299 498 F C 2.015 177.750 175.800 -0.108 0.000 1.097 498 F CA 1.063 58.991 58.000 -0.120 0.000 1.264 498 F CB -0.134 38.770 39.000 -0.159 0.000 1.001 498 F HN -0.028 nan 8.300 nan 0.000 0.479 499 K N 0.301 120.721 120.400 0.033 0.000 2.147 499 K HA -0.129 4.207 4.320 0.028 0.000 0.205 499 K C 1.927 178.471 176.600 -0.092 0.000 1.049 499 K CA 1.281 57.553 56.287 -0.025 0.000 0.936 499 K CB -0.437 32.028 32.500 -0.059 0.000 0.722 499 K HN 0.341 nan 8.250 nan 0.000 0.446 500 L N 0.724 121.831 121.223 -0.194 0.000 2.095 500 L HA -0.083 4.273 4.340 0.028 0.000 0.204 500 L C 2.468 179.263 176.870 -0.124 0.000 1.080 500 L CA 0.715 55.337 54.840 -0.363 0.000 0.759 500 L CB -0.429 41.301 42.059 -0.548 0.000 0.914 500 L HN 0.155 nan 8.230 nan 0.000 0.439 501 L N -0.604 120.562 121.223 -0.095 0.000 2.027 501 L HA -0.181 4.175 4.340 0.028 0.000 0.206 501 L C 2.773 179.641 176.870 -0.004 0.000 1.074 501 L CA 1.091 55.896 54.840 -0.058 0.000 0.745 501 L CB -0.056 41.945 42.059 -0.097 0.000 0.898 501 L HN 0.232 nan 8.230 nan 0.000 0.433 502 S N -1.034 114.672 115.700 0.011 0.000 2.359 502 S HA -0.329 4.157 4.470 0.028 0.000 0.222 502 S C 1.809 176.462 174.600 0.089 0.000 1.038 502 S CA 1.777 60.008 58.200 0.051 0.000 1.051 502 S CB -0.567 62.664 63.200 0.051 0.000 0.944 502 S HN 0.600 nan 8.310 nan 0.000 0.433 503 H N 0.734 119.819 119.070 0.025 0.000 2.289 503 H HA -0.153 4.419 4.556 0.028 0.000 0.294 503 H C 2.211 177.583 175.328 0.073 0.000 1.095 503 H CA 1.972 58.058 56.048 0.062 0.000 1.256 503 H CB -0.915 28.875 29.762 0.046 0.000 1.359 503 H HN 0.406 nan 8.280 nan 0.000 0.487 504 C N -0.229 119.002 119.300 -0.114 0.000 2.422 504 C HA -0.070 4.406 4.460 0.028 0.000 0.279 504 C C 2.810 177.734 174.990 -0.109 0.000 1.305 504 C CA 0.741 59.694 59.018 -0.109 0.000 1.757 504 C CB -1.107 26.639 27.740 0.011 0.000 1.962 504 C HN 0.542 nan 8.230 nan 0.000 0.499 505 L N -0.355 120.841 121.223 -0.046 0.000 2.162 505 L HA 0.109 4.466 4.340 0.028 0.000 0.205 505 L C 2.187 179.045 176.870 -0.020 0.000 1.086 505 L CA 1.375 56.223 54.840 0.014 0.000 0.778 505 L CB -1.244 40.865 42.059 0.084 0.000 0.928 505 L HN 0.141 nan 8.230 nan 0.000 0.446 506 L N -1.068 120.133 121.223 -0.038 0.000 1.989 506 L HA -0.180 4.176 4.340 0.028 0.000 0.211 506 L C 2.545 179.235 176.870 -0.300 0.000 1.071 506 L CA 1.597 56.400 54.840 -0.060 0.000 0.749 506 L CB -0.866 41.232 42.059 0.065 0.000 0.890 506 L HN 0.033 nan 8.230 nan 0.000 0.431 507 V N -1.115 118.597 119.914 -0.336 0.000 2.358 507 V HA -0.284 3.853 4.120 0.028 0.000 0.246 507 V C 2.413 178.310 176.094 -0.328 0.000 1.047 507 V CA 2.017 64.097 62.300 -0.366 0.000 1.035 507 V CB -0.845 30.764 31.823 -0.356 0.000 0.658 507 V HN 0.516 nan 8.190 nan 0.000 0.452 508 T N 0.345 114.755 114.554 -0.240 0.000 2.684 508 T HA -0.187 4.180 4.350 0.028 0.000 0.267 508 T C 1.891 176.430 174.700 -0.269 0.000 1.036 508 T CA 1.520 63.503 62.100 -0.196 0.000 1.148 508 T CB -0.354 68.440 68.868 -0.123 0.000 0.863 508 T HN 0.170 nan 8.240 nan 0.000 0.436 509 L N 1.349 122.397 121.223 -0.291 0.000 1.989 509 L HA -0.070 4.287 4.340 0.028 0.000 0.211 509 L C 2.866 179.435 176.870 -0.502 0.000 1.071 509 L CA 1.977 56.641 54.840 -0.294 0.000 0.749 509 L CB -1.357 40.645 42.059 -0.094 0.000 0.890 509 L HN 0.279 nan 8.230 nan 0.000 0.431 510 A N -0.789 121.419 122.820 -1.021 0.000 1.903 510 A HA -0.298 4.039 4.320 0.028 0.000 0.219 510 A C 2.409 179.710 177.584 -0.472 0.000 1.191 510 A CA 2.484 53.819 52.037 -1.170 0.000 0.638 510 A CB -1.181 17.006 19.000 -1.355 0.000 0.823 510 A HN 0.481 nan 8.150 nan 0.000 0.451 511 A N -2.380 120.182 122.820 -0.429 0.000 2.067 511 A HA -0.115 4.221 4.320 0.028 0.000 0.219 511 A C 1.917 179.236 177.584 -0.442 0.000 1.158 511 A CA 1.514 53.317 52.037 -0.389 0.000 0.661 511 A CB -0.591 18.152 19.000 -0.428 0.000 0.801 511 A HN 0.733 nan 8.150 nan 0.000 0.452 512 H N -1.948 116.918 119.070 -0.340 0.000 2.885 512 H HA 0.331 4.903 4.556 0.027 0.000 0.260 512 H C -0.176 175.052 175.328 -0.166 0.000 0.985 512 H CA 0.243 56.104 56.048 -0.312 0.000 1.210 512 H CB 0.518 29.918 29.762 -0.604 0.000 1.466 512 H HN 0.314 nan 8.280 nan 0.000 0.493 513 L N 2.375 123.581 121.223 -0.029 0.000 2.732 513 L HA 0.225 4.582 4.340 0.028 0.000 0.246 513 L C -1.921 174.997 176.870 0.081 0.000 1.407 513 L CA -1.472 53.397 54.840 0.050 0.000 0.861 513 L CB 1.384 43.505 42.059 0.104 0.000 1.161 513 L HN -0.085 nan 8.230 nan 0.000 0.510 514 P HA -0.247 nan 4.420 nan 0.000 0.213 514 P C 1.647 179.000 177.300 0.087 0.000 1.170 514 P CA 1.835 64.964 63.100 0.048 0.000 0.902 514 P CB 0.389 32.086 31.700 -0.004 0.000 0.789 515 A N 0.612 123.469 122.820 0.062 0.000 1.865 515 A HA -0.217 4.120 4.320 0.028 0.000 0.217 515 A C 2.049 179.676 177.584 0.072 0.000 1.191 515 A CA 2.133 54.203 52.037 0.056 0.000 0.623 515 A CB -1.213 17.810 19.000 0.039 0.000 0.826 515 A HN 0.230 nan 8.150 nan 0.000 0.444 516 E N -0.786 119.469 120.200 0.092 0.000 2.358 516 E HA -0.054 4.312 4.350 0.028 0.000 0.195 516 E C 0.621 177.292 176.600 0.118 0.000 1.010 516 E CA 0.082 56.539 56.400 0.095 0.000 0.856 516 E CB -0.625 29.138 29.700 0.105 0.000 0.795 516 E HN 0.541 nan 8.360 nan 0.000 0.504 517 F N 3.309 123.269 119.950 0.017 0.000 2.625 517 F HA 0.067 4.610 4.527 0.027 0.000 0.373 517 F C 0.523 176.342 175.800 0.032 0.000 1.158 517 F CA -0.006 58.001 58.000 0.011 0.000 1.354 517 F CB -0.374 38.605 39.000 -0.035 0.000 1.692 517 F HN -0.269 nan 8.300 nan 0.000 0.634 518 T N 2.291 116.724 114.554 -0.201 0.000 2.828 518 T HA 0.175 4.542 4.350 0.028 0.000 0.290 518 T C -1.281 173.272 174.700 -0.245 0.000 1.019 518 T CA -1.667 60.336 62.100 -0.162 0.000 1.031 518 T CB 1.363 70.190 68.868 -0.068 0.000 1.001 518 T HN 0.125 nan 8.240 nan 0.000 0.531 519 P HA -0.023 nan 4.420 nan 0.000 0.214 519 P C 1.254 178.487 177.300 -0.113 0.000 1.163 519 P CA 1.547 64.582 63.100 -0.108 0.000 0.883 519 P CB -0.146 31.516 31.700 -0.064 0.000 0.788 520 A N -0.680 122.091 122.820 -0.081 0.000 1.933 520 A HA -0.138 4.199 4.320 0.028 0.000 0.218 520 A C 2.309 179.860 177.584 -0.054 0.000 1.175 520 A CA 1.745 53.746 52.037 -0.059 0.000 0.628 520 A CB -1.697 17.280 19.000 -0.038 0.000 0.814 520 A HN 0.065 nan 8.150 nan 0.000 0.444 521 V N -0.574 119.297 119.914 -0.071 0.000 2.809 521 V HA -0.212 3.925 4.120 0.028 0.000 0.256 521 V C 2.249 178.316 176.094 -0.046 0.000 1.080 521 V CA 1.933 64.207 62.300 -0.044 0.000 1.102 521 V CB -1.030 30.776 31.823 -0.029 0.000 0.705 521 V HN 0.857 nan 8.190 nan 0.000 0.475 522 H N 0.400 119.276 119.070 -0.322 0.000 2.307 522 H HA -0.085 4.488 4.556 0.027 0.000 0.303 522 H C 2.302 177.584 175.328 -0.077 0.000 1.073 522 H CA 1.193 57.023 56.048 -0.363 0.000 1.338 522 H CB 0.162 29.530 29.762 -0.657 0.000 1.389 522 H HN 0.387 nan 8.280 nan 0.000 0.503 523 A N 0.351 123.150 122.820 -0.034 0.000 1.940 523 A HA -0.180 4.157 4.320 0.028 0.000 0.219 523 A C 2.571 180.181 177.584 0.043 0.000 1.176 523 A CA 1.820 53.832 52.037 -0.043 0.000 0.631 523 A CB -0.817 18.136 19.000 -0.078 0.000 0.814 523 A HN 0.489 nan 8.150 nan 0.000 0.446 524 S N -0.425 115.307 115.700 0.054 0.000 2.348 524 S HA -0.082 4.405 4.470 0.028 0.000 0.221 524 S C 1.852 176.547 174.600 0.158 0.000 1.033 524 S CA 1.442 59.691 58.200 0.081 0.000 1.010 524 S CB -0.424 62.804 63.200 0.046 0.000 0.891 524 S HN 0.508 nan 8.310 nan 0.000 0.442 525 L N 0.987 122.327 121.223 0.194 0.000 2.093 525 L HA -0.154 4.203 4.340 0.028 0.000 0.208 525 L C 2.286 179.343 176.870 0.312 0.000 1.085 525 L CA 1.257 56.274 54.840 0.296 0.000 0.755 525 L CB -0.445 41.798 42.059 0.307 0.000 0.904 525 L HN 0.280 nan 8.230 nan 0.000 0.435 526 D N 0.166 120.718 120.400 0.253 0.000 2.084 526 D HA -0.210 4.446 4.640 0.028 0.000 0.194 526 D C 2.156 178.535 176.300 0.131 0.000 0.990 526 D CA 1.452 55.571 54.000 0.198 0.000 0.826 526 D CB 0.148 41.053 40.800 0.175 0.000 0.971 526 D HN 0.079 nan 8.370 nan 0.000 0.453 527 K N -0.875 119.597 120.400 0.120 0.000 2.103 527 K HA -0.140 4.197 4.320 0.028 0.000 0.207 527 K C 2.059 178.723 176.600 0.106 0.000 1.048 527 K CA 0.864 57.202 56.287 0.085 0.000 0.930 527 K CB -0.312 32.230 32.500 0.070 0.000 0.716 527 K HN 0.199 nan 8.250 nan 0.000 0.444 528 F N 1.734 121.690 119.950 0.011 0.000 2.075 528 F HA -0.155 4.391 4.527 0.030 0.000 0.297 528 F C 1.735 177.523 175.800 -0.021 0.000 1.113 528 F CA 1.367 59.361 58.000 -0.011 0.000 1.218 528 F CB -0.364 38.632 39.000 -0.008 0.000 0.984 528 F HN -0.132 nan 8.300 nan 0.000 0.472 529 L N -0.052 121.064 121.223 -0.177 0.000 2.131 529 L HA -0.156 4.201 4.340 0.028 0.000 0.210 529 L C 2.743 179.481 176.870 -0.219 0.000 1.092 529 L CA 1.031 55.699 54.840 -0.288 0.000 0.759 529 L CB -1.068 40.977 42.059 -0.023 0.000 0.903 529 L HN 0.288 nan 8.230 nan 0.000 0.435 530 A N -0.014 122.735 122.820 -0.118 0.000 1.933 530 A HA -0.204 4.133 4.320 0.028 0.000 0.218 530 A C 2.509 179.999 177.584 -0.156 0.000 1.175 530 A CA 1.975 53.952 52.037 -0.100 0.000 0.628 530 A CB -0.580 18.392 19.000 -0.047 0.000 0.814 530 A HN 0.513 nan 8.150 nan 0.000 0.444 531 S N -0.732 114.859 115.700 -0.181 0.000 2.436 531 S HA -0.032 4.454 4.470 0.028 0.000 0.228 531 S C 1.666 176.115 174.600 -0.251 0.000 1.014 531 S CA 1.000 59.094 58.200 -0.177 0.000 0.950 531 S CB -0.602 62.533 63.200 -0.108 0.000 0.784 531 S HN 0.203 nan 8.310 nan 0.000 0.504 532 V N 2.294 121.979 119.914 -0.383 0.000 2.407 532 V HA -0.166 3.971 4.120 0.028 0.000 0.248 532 V C 2.847 178.764 176.094 -0.294 0.000 1.055 532 V CA 2.107 64.183 62.300 -0.375 0.000 1.049 532 V CB -1.186 30.326 31.823 -0.520 0.000 0.662 532 V HN 0.545 nan 8.190 nan 0.000 0.455 533 S N 0.007 115.547 115.700 -0.267 0.000 2.353 533 S HA -0.221 4.266 4.470 0.028 0.000 0.222 533 S C 2.115 176.445 174.600 -0.449 0.000 1.035 533 S CA 2.083 60.092 58.200 -0.319 0.000 1.025 533 S CB -0.533 62.566 63.200 -0.168 0.000 0.902 533 S HN 0.732 nan 8.310 nan 0.000 0.440 534 T N 2.181 116.550 114.554 -0.309 0.000 2.665 534 T HA -0.101 4.265 4.350 0.028 0.000 0.268 534 T C 1.927 176.467 174.700 -0.266 0.000 1.035 534 T CA 1.429 63.365 62.100 -0.273 0.000 1.151 534 T CB -0.663 68.097 68.868 -0.180 0.000 0.862 534 T HN 0.182 nan 8.240 nan 0.000 0.438 535 V N 1.540 121.315 119.914 -0.231 0.000 2.287 535 V HA -0.114 4.023 4.120 0.028 0.000 0.248 535 V C 2.510 178.470 176.094 -0.223 0.000 1.053 535 V CA 1.494 63.682 62.300 -0.185 0.000 1.027 535 V CB -0.670 31.060 31.823 -0.155 0.000 0.646 535 V HN 0.459 nan 8.190 nan 0.000 0.447 536 L N 0.546 121.577 121.223 -0.320 0.000 2.275 536 L HA -0.081 4.276 4.340 0.028 0.000 0.215 536 L C 2.124 178.728 176.870 -0.443 0.000 1.119 536 L CA 1.796 56.420 54.840 -0.360 0.000 0.790 536 L CB -0.710 41.094 42.059 -0.425 0.000 0.919 536 L HN 0.597 nan 8.230 nan 0.000 0.443 537 T N -5.127 109.060 114.554 -0.611 0.000 3.176 537 T HA 0.047 4.414 4.350 0.028 0.000 0.263 537 T C 1.596 176.094 174.700 -0.337 0.000 1.021 537 T CA 0.331 61.995 62.100 -0.727 0.000 0.905 537 T CB 0.209 68.433 68.868 -1.073 0.000 1.057 537 T HN 0.265 nan 8.240 nan 0.000 0.558 538 S N 1.386 116.981 115.700 -0.174 0.000 2.461 538 S HA 0.086 4.572 4.470 0.028 0.000 0.228 538 S C 1.321 175.935 174.600 0.025 0.000 1.005 538 S CA 0.104 58.257 58.200 -0.079 0.000 0.942 538 S CB -0.334 62.815 63.200 -0.084 0.000 0.776 538 S HN 0.523 nan 8.310 nan 0.000 0.514 539 K N -0.041 120.415 120.400 0.094 0.000 2.681 539 K HA 0.367 4.703 4.320 0.028 0.000 0.211 539 K C 0.168 176.899 176.600 0.218 0.000 1.075 539 K CA -0.264 56.107 56.287 0.140 0.000 1.141 539 K CB -0.038 32.523 32.500 0.102 0.000 0.896 539 K HN 0.392 nan 8.250 nan 0.000 0.470 540 Y N 1.356 121.646 120.300 -0.017 0.000 2.242 540 Y HA -0.196 4.363 4.550 0.015 0.000 0.291 540 Y C 0.889 176.826 175.900 0.061 0.000 1.137 540 Y CA 0.733 58.838 58.100 0.008 0.000 1.181 540 Y CB 0.388 38.836 38.460 -0.019 0.000 0.989 540 Y HN 0.124 nan 8.280 nan 0.000 0.527 541 R N 0.000 120.621 120.500 0.201 0.000 2.786 541 R HA 0.000 4.357 4.340 0.028 0.000 0.208 541 R CA 0.000 56.170 56.100 0.117 0.000 0.921 541 R CB 0.000 30.359 30.300 0.098 0.000 0.687 541 R HN 0.000 nan 8.270 nan 0.000 0.535