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 1b86_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 0.000 176.107 176.094 0.022 0.000 1.182 401 V CA 0.000 62.305 62.300 0.008 0.000 1.235 401 V CB 0.000 31.823 31.823 0.001 0.000 1.184 402 L N 6.061 127.306 121.223 0.036 0.000 2.367 402 L HA 0.570 4.927 4.340 0.029 0.000 0.275 402 L C 0.971 177.856 176.870 0.024 0.000 1.129 402 L CA 0.342 55.208 54.840 0.044 0.000 0.839 402 L CB 1.489 43.590 42.059 0.071 0.000 1.133 402 L HN 0.851 nan 8.230 nan 0.000 0.453 403 S N 2.835 118.546 115.700 0.018 0.000 2.707 403 S HA 0.446 4.933 4.470 0.029 0.000 0.276 403 S C -1.946 172.658 174.600 0.006 0.000 1.179 403 S CA -1.292 56.913 58.200 0.009 0.000 0.992 403 S CB 1.304 64.507 63.200 0.005 0.000 1.030 403 S HN 0.396 nan 8.310 nan 0.000 0.554 404 P HA 0.055 nan 4.420 nan 0.000 0.218 404 P C 1.411 178.708 177.300 -0.005 0.000 1.149 404 P CA 1.587 64.686 63.100 -0.003 0.000 0.817 404 P CB -0.286 31.413 31.700 -0.003 0.000 0.785 405 A N -0.031 122.787 122.820 -0.004 0.000 1.898 405 A HA -0.194 4.143 4.320 0.029 0.000 0.216 405 A C 1.986 179.567 177.584 -0.006 0.000 1.181 405 A CA 1.839 53.873 52.037 -0.005 0.000 0.620 405 A CB -1.363 17.634 19.000 -0.005 0.000 0.819 405 A HN 0.066 nan 8.150 nan 0.000 0.442 406 D N 0.246 120.646 120.400 -0.001 0.000 2.120 406 D HA -0.180 4.477 4.640 0.029 0.000 0.191 406 D C 1.874 178.162 176.300 -0.019 0.000 0.994 406 D CA 1.824 55.827 54.000 0.004 0.000 0.838 406 D CB -0.476 40.339 40.800 0.024 0.000 0.976 406 D HN 0.498 nan 8.370 nan 0.000 0.447 407 K N 0.034 120.421 120.400 -0.022 0.000 2.160 407 K HA -0.114 4.224 4.320 0.029 0.000 0.206 407 K C 2.186 178.749 176.600 -0.061 0.000 1.047 407 K CA 1.318 57.571 56.287 -0.057 0.000 0.930 407 K CB -0.272 32.204 32.500 -0.039 0.000 0.720 407 K HN 0.077 nan 8.250 nan 0.000 0.450 408 T N 1.182 115.716 114.554 -0.034 0.000 2.737 408 T HA -0.069 4.298 4.350 0.029 0.000 0.265 408 T C 1.580 176.270 174.700 -0.018 0.000 1.038 408 T CA 1.205 63.292 62.100 -0.023 0.000 1.144 408 T CB -0.216 68.645 68.868 -0.012 0.000 0.866 408 T HN 0.206 nan 8.240 nan 0.000 0.434 409 N N 1.274 119.965 118.700 -0.015 0.000 2.104 409 N HA -0.103 4.654 4.740 0.029 0.000 0.190 409 N C 2.149 177.657 175.510 -0.004 0.000 1.024 409 N CA 1.431 54.480 53.050 -0.001 0.000 0.853 409 N CB -0.786 37.703 38.487 0.004 0.000 1.008 409 N HN 0.438 nan 8.380 nan 0.000 0.424 410 V N -0.294 119.582 119.914 -0.064 0.000 2.379 410 V HA -0.093 4.044 4.120 0.029 0.000 0.245 410 V C 1.995 178.047 176.094 -0.069 0.000 1.044 410 V CA 1.339 63.556 62.300 -0.138 0.000 1.036 410 V CB -0.469 31.069 31.823 -0.476 0.000 0.664 410 V HN 0.092 nan 8.190 nan 0.000 0.453 411 K N 0.978 121.332 120.400 -0.076 0.000 2.044 411 K HA -0.160 4.177 4.320 0.029 0.000 0.210 411 K C 2.448 179.079 176.600 0.051 0.000 1.049 411 K CA 1.900 58.180 56.287 -0.012 0.000 0.927 411 K CB -0.662 31.822 32.500 -0.027 0.000 0.713 411 K HN 0.658 nan 8.250 nan 0.000 0.443 412 A N 1.558 124.399 122.820 0.036 0.000 1.835 412 A HA -0.146 4.192 4.320 0.029 0.000 0.215 412 A C 2.435 180.063 177.584 0.073 0.000 1.199 412 A CA 2.025 54.090 52.037 0.047 0.000 0.615 412 A CB -1.057 17.964 19.000 0.035 0.000 0.838 412 A HN 0.346 nan 8.150 nan 0.000 0.444 413 A N -1.575 121.304 122.820 0.098 0.000 1.903 413 A HA -0.264 4.073 4.320 0.029 0.000 0.219 413 A C 2.168 179.811 177.584 0.097 0.000 1.191 413 A CA 1.691 53.801 52.037 0.122 0.000 0.638 413 A CB -1.073 18.035 19.000 0.180 0.000 0.823 413 A HN 0.826 nan 8.150 nan 0.000 0.451 414 W N 0.332 121.637 121.300 0.009 0.000 2.355 414 W HA -0.159 4.518 4.660 0.029 0.000 0.309 414 W C 2.357 178.884 176.519 0.013 0.000 1.206 414 W CA 1.853 59.201 57.345 0.006 0.000 1.284 414 W CB -0.790 28.638 29.460 -0.053 0.000 1.145 414 W HN 0.420 nan 8.180 nan 0.000 0.502 415 G N 1.003 109.851 108.800 0.080 0.000 2.513 415 G HA2 -0.322 3.655 3.960 0.029 0.000 0.219 415 G HA3 -0.322 3.655 3.960 0.029 0.000 0.219 415 G C 1.514 176.381 174.900 -0.054 0.000 1.160 415 G CA 1.175 46.285 45.100 0.017 0.000 0.767 415 G HN 0.140 nan 8.290 nan 0.000 0.571 416 K N 0.350 120.722 120.400 -0.046 0.000 2.442 416 K HA 0.050 4.387 4.320 0.029 0.000 0.198 416 K C 2.402 178.952 176.600 -0.083 0.000 1.044 416 K CA 0.356 56.617 56.287 -0.043 0.000 0.948 416 K CB -0.227 32.269 32.500 -0.007 0.000 0.762 416 K HN 0.338 nan 8.250 nan 0.000 0.472 417 V N 0.591 120.364 119.914 -0.235 0.000 2.453 417 V HA -0.128 4.009 4.120 0.029 0.000 0.247 417 V C 1.941 177.879 176.094 -0.259 0.000 1.048 417 V CA 1.573 63.672 62.300 -0.335 0.000 1.049 417 V CB -0.949 30.363 31.823 -0.851 0.000 0.672 417 V HN 0.564 nan 8.190 nan 0.000 0.457 418 G N 0.775 109.421 108.800 -0.257 0.000 2.704 418 G HA2 -0.452 3.526 3.960 0.029 0.000 0.344 418 G HA3 -0.452 3.526 3.960 0.029 0.000 0.344 418 G C 1.313 176.079 174.900 -0.223 0.000 1.200 418 G CA 1.209 46.204 45.100 -0.174 0.000 0.962 418 G HN 1.036 nan 8.290 nan 0.000 0.552 419 A N -0.937 121.735 122.820 -0.246 0.000 2.119 419 A HA 0.185 4.522 4.320 0.029 0.000 0.217 419 A C 1.732 178.974 177.584 -0.569 0.000 1.153 419 A CA 1.827 53.645 52.037 -0.366 0.000 0.692 419 A CB -0.381 18.405 19.000 -0.356 0.000 0.799 419 A HN 0.767 nan 8.150 nan 0.000 0.458 420 H N -1.073 117.715 119.070 -0.470 0.000 2.529 420 H HA 0.338 4.911 4.556 0.029 0.000 0.277 420 H C 2.117 176.919 175.328 -0.876 0.000 1.004 420 H CA 0.465 56.092 56.048 -0.701 0.000 1.167 420 H CB 0.048 29.108 29.762 -1.170 0.000 1.445 420 H HN 0.537 nan 8.280 nan 0.000 0.554 421 A N 1.302 123.803 122.820 -0.532 0.000 1.927 421 A HA -0.178 4.160 4.320 0.029 0.000 0.220 421 A C 2.698 180.190 177.584 -0.155 0.000 1.185 421 A CA 1.785 53.593 52.037 -0.382 0.000 0.639 421 A CB -1.093 17.767 19.000 -0.234 0.000 0.820 421 A HN 0.477 nan 8.150 nan 0.000 0.451 422 G N -0.847 107.879 108.800 -0.122 0.000 2.433 422 G HA2 -0.191 3.787 3.960 0.029 0.000 0.216 422 G HA3 -0.191 3.787 3.960 0.029 0.000 0.216 422 G C 1.381 176.265 174.900 -0.027 0.000 1.186 422 G CA 1.238 46.316 45.100 -0.037 0.000 0.779 422 G HN 0.492 nan 8.290 nan 0.000 0.543 423 E N 0.054 120.207 120.200 -0.079 0.000 2.065 423 E HA -0.163 4.204 4.350 0.029 0.000 0.201 423 E C 2.328 179.000 176.600 0.120 0.000 1.016 423 E CA 1.274 57.680 56.400 0.010 0.000 0.818 423 E CB -0.439 29.282 29.700 0.035 0.000 0.749 423 E HN 0.536 nan 8.360 nan 0.000 0.453 424 Y N -0.291 119.933 120.300 -0.128 0.000 2.242 424 Y HA 0.029 4.596 4.550 0.028 0.000 0.291 424 Y C 2.411 178.272 175.900 -0.066 0.000 1.137 424 Y CA 0.947 58.944 58.100 -0.171 0.000 1.181 424 Y CB -1.384 36.942 38.460 -0.224 0.000 0.989 424 Y HN 0.127 nan 8.280 nan 0.000 0.527 425 G N 0.024 108.915 108.800 0.151 0.000 2.446 425 G HA2 -0.250 3.728 3.960 0.029 0.000 0.217 425 G HA3 -0.250 3.728 3.960 0.029 0.000 0.217 425 G C 1.997 176.933 174.900 0.059 0.000 1.168 425 G CA 1.529 46.693 45.100 0.105 0.000 0.771 425 G HN 0.464 nan 8.290 nan 0.000 0.551 426 A N 0.589 123.450 122.820 0.068 0.000 1.933 426 A HA -0.041 4.296 4.320 0.029 0.000 0.218 426 A C 2.168 179.783 177.584 0.052 0.000 1.175 426 A CA 2.053 54.135 52.037 0.075 0.000 0.628 426 A CB -0.391 18.666 19.000 0.095 0.000 0.814 426 A HN 0.527 nan 8.150 nan 0.000 0.444 427 E N -0.457 119.766 120.200 0.039 0.000 2.371 427 E HA 0.128 4.495 4.350 0.029 0.000 0.194 427 E C 1.888 178.462 176.600 -0.043 0.000 1.012 427 E CA 0.649 57.051 56.400 0.003 0.000 0.860 427 E CB -0.167 29.530 29.700 -0.005 0.000 0.811 427 E HN 0.520 nan 8.360 nan 0.000 0.502 428 A N 1.061 123.853 122.820 -0.045 0.000 1.898 428 A HA -0.101 4.236 4.320 0.029 0.000 0.216 428 A C 2.109 179.605 177.584 -0.146 0.000 1.181 428 A CA 0.862 52.854 52.037 -0.076 0.000 0.620 428 A CB -0.528 18.451 19.000 -0.035 0.000 0.819 428 A HN 0.308 nan 8.150 nan 0.000 0.442 429 L N -0.935 120.192 121.223 -0.160 0.000 2.017 429 L HA -0.185 4.173 4.340 0.029 0.000 0.208 429 L C 2.676 179.292 176.870 -0.423 0.000 1.073 429 L CA 1.797 56.407 54.840 -0.382 0.000 0.745 429 L CB -0.499 41.437 42.059 -0.205 0.000 0.894 429 L HN 0.520 nan 8.230 nan 0.000 0.432 430 E N 0.171 120.301 120.200 -0.117 0.000 2.150 430 E HA -0.204 4.164 4.350 0.029 0.000 0.193 430 E C 2.335 178.910 176.600 -0.042 0.000 0.985 430 E CA 0.871 57.279 56.400 0.014 0.000 0.814 430 E CB 0.186 29.903 29.700 0.028 0.000 0.752 430 E HN 0.397 nan 8.360 nan 0.000 0.466 431 R N -0.048 120.397 120.500 -0.091 0.000 2.073 431 R HA -0.054 4.303 4.340 0.029 0.000 0.229 431 R C 2.492 178.758 176.300 -0.057 0.000 1.120 431 R CA 1.326 57.379 56.100 -0.080 0.000 0.967 431 R CB -0.286 29.961 30.300 -0.090 0.000 0.862 431 R HN 0.255 nan 8.270 nan 0.000 0.436 432 M N 0.254 119.803 119.600 -0.086 0.000 2.080 432 M HA -0.183 4.314 4.480 0.029 0.000 0.260 432 M C 1.341 177.684 176.300 0.072 0.000 1.068 432 M CA 1.821 57.140 55.300 0.032 0.000 1.109 432 M CB -0.058 32.428 32.600 -0.191 0.000 1.342 432 M HN 0.020 nan 8.290 nan 0.000 0.405 433 F N 0.699 120.684 119.950 0.058 0.000 2.126 433 F HA -0.182 4.360 4.527 0.026 0.000 0.299 433 F C 2.127 177.938 175.800 0.018 0.000 1.096 433 F CA 1.334 59.351 58.000 0.028 0.000 1.255 433 F CB -0.947 38.041 39.000 -0.020 0.000 0.997 433 F HN 0.178 nan 8.300 nan 0.000 0.479 434 L N -1.534 119.798 121.223 0.182 0.000 2.162 434 L HA -0.093 4.265 4.340 0.029 0.000 0.205 434 L C 2.219 179.054 176.870 -0.058 0.000 1.086 434 L CA 0.984 55.856 54.840 0.053 0.000 0.778 434 L CB -0.535 41.525 42.059 0.001 0.000 0.928 434 L HN 0.015 nan 8.230 nan 0.000 0.446 435 S N -0.704 114.889 115.700 -0.177 0.000 2.458 435 S HA 0.093 4.580 4.470 0.029 0.000 0.223 435 S C 0.266 174.476 174.600 -0.651 0.000 1.019 435 S CA 0.474 58.356 58.200 -0.530 0.000 0.937 435 S CB 0.113 62.747 63.200 -0.945 0.000 0.788 435 S HN 0.169 nan 8.310 nan 0.000 0.511 436 F N 1.562 121.554 119.950 0.070 0.000 2.550 436 F HA 0.394 4.939 4.527 0.030 0.000 0.348 436 F C -2.169 173.709 175.800 0.129 0.000 1.219 436 F CA -2.522 55.529 58.000 0.085 0.000 1.203 436 F CB 1.107 40.150 39.000 0.071 0.000 1.436 436 F HN -0.075 nan 8.300 nan 0.000 0.541 437 P HA -0.202 nan 4.420 nan 0.000 0.218 437 P C 1.773 179.195 177.300 0.204 0.000 1.146 437 P CA 1.799 65.015 63.100 0.195 0.000 0.813 437 P CB -0.193 31.573 31.700 0.110 0.000 0.778 438 T N -2.462 112.216 114.554 0.206 0.000 2.849 438 T HA -0.166 4.201 4.350 0.029 0.000 0.270 438 T C 1.729 176.582 174.700 0.255 0.000 1.066 438 T CA 2.187 64.396 62.100 0.182 0.000 1.130 438 T CB -1.890 67.073 68.868 0.158 0.000 0.864 438 T HN 0.270 nan 8.240 nan 0.000 0.481 439 T N -0.365 114.395 114.554 0.343 0.000 3.007 439 T HA 0.049 4.416 4.350 0.029 0.000 0.270 439 T C 1.780 176.847 174.700 0.612 0.000 1.107 439 T CA 0.861 63.240 62.100 0.465 0.000 1.118 439 T CB -0.458 68.622 68.868 0.353 0.000 0.889 439 T HN 0.474 nan 8.240 nan 0.000 0.506 440 K N 1.361 122.013 120.400 0.419 0.000 2.288 440 K HA -0.024 4.313 4.320 0.029 0.000 0.201 440 K C 2.579 179.275 176.600 0.161 0.000 1.048 440 K CA 1.423 57.838 56.287 0.213 0.000 0.956 440 K CB -0.395 32.111 32.500 0.010 0.000 0.746 440 K HN 0.649 nan 8.250 nan 0.000 0.461 441 T N -1.709 112.886 114.554 0.069 0.000 3.025 441 T HA -0.164 4.204 4.350 0.029 0.000 0.270 441 T C 1.323 175.820 174.700 -0.338 0.000 1.126 441 T CA 0.985 62.987 62.100 -0.163 0.000 1.105 441 T CB -0.287 68.443 68.868 -0.231 0.000 0.884 441 T HN 0.184 nan 8.240 nan 0.000 0.522 442 Y N -0.324 120.014 120.300 0.064 0.000 2.500 442 Y HA 0.427 4.990 4.550 0.021 0.000 0.270 442 Y C 0.585 176.214 175.900 -0.451 0.000 1.134 442 Y CA -0.816 57.179 58.100 -0.175 0.000 1.293 442 Y CB 0.295 38.585 38.460 -0.284 0.000 1.063 442 Y HN 0.261 nan 8.280 nan 0.000 0.534 443 F N 0.128 120.053 119.950 -0.041 0.000 2.879 443 F HA 0.353 4.898 4.527 0.030 0.000 0.354 443 F C -1.728 173.962 175.800 -0.183 0.000 1.291 443 F CA -2.383 55.410 58.000 -0.345 0.000 1.238 443 F CB 0.312 38.916 39.000 -0.661 0.000 1.005 443 F HN -0.114 nan 8.300 nan 0.000 0.508 444 P HA -0.194 nan 4.420 nan 0.000 0.225 444 P C 1.029 178.429 177.300 0.167 0.000 1.148 444 P CA 1.615 64.777 63.100 0.103 0.000 0.779 444 P CB -0.171 31.569 31.700 0.066 0.000 0.780 445 H N -3.436 115.696 119.070 0.103 0.000 2.539 445 H HA 0.240 4.813 4.556 0.028 0.000 0.269 445 H C 0.083 175.612 175.328 0.336 0.000 0.980 445 H CA -0.624 55.523 56.048 0.166 0.000 1.152 445 H CB -0.681 29.178 29.762 0.162 0.000 1.407 445 H HN 0.014 nan 8.280 nan 0.000 0.564 446 F N 1.986 121.810 119.950 -0.210 0.000 2.470 446 F HA 0.257 4.804 4.527 0.033 0.000 0.329 446 F C 0.293 176.033 175.800 -0.100 0.000 1.072 446 F CA -1.927 55.964 58.000 -0.182 0.000 0.989 446 F CB 1.538 40.428 39.000 -0.184 0.000 1.193 446 F HN -0.021 nan 8.300 nan 0.000 0.481 447 D N 2.175 122.591 120.400 0.025 0.000 2.348 447 D HA 0.166 4.824 4.640 0.029 0.000 0.253 447 D C 0.350 176.661 176.300 0.018 0.000 1.161 447 D CA 0.295 54.300 54.000 0.008 0.000 0.876 447 D CB 0.647 41.431 40.800 -0.027 0.000 1.160 447 D HN 0.501 nan 8.370 nan 0.000 0.459 448 L N 2.595 123.806 121.223 -0.021 0.000 2.607 448 L HA 0.086 4.443 4.340 0.029 0.000 0.228 448 L C 0.993 177.869 176.870 0.009 0.000 1.123 448 L CA -0.242 54.554 54.840 -0.072 0.000 0.890 448 L CB -0.346 41.546 42.059 -0.278 0.000 1.103 448 L HN 0.392 nan 8.230 nan 0.000 0.468 449 S N -1.499 114.219 115.700 0.031 0.000 2.572 449 S HA -0.065 4.422 4.470 0.029 0.000 0.267 449 S C 0.129 174.811 174.600 0.137 0.000 1.361 449 S CA -0.394 57.847 58.200 0.068 0.000 1.009 449 S CB 0.441 63.664 63.200 0.038 0.000 0.888 449 S HN 0.256 nan 8.310 nan 0.000 0.553 450 H N 0.508 119.593 119.070 0.024 0.000 2.848 450 H HA 0.405 4.979 4.556 0.029 0.000 0.317 450 H C 1.442 176.786 175.328 0.026 0.000 1.046 450 H CA 0.572 56.640 56.048 0.033 0.000 1.470 450 H CB -0.155 29.625 29.762 0.029 0.000 1.483 450 H HN 1.246 nan 8.280 nan 0.000 0.548 451 G N 3.943 112.798 108.800 0.091 0.000 2.198 451 G HA2 -0.279 3.698 3.960 0.029 0.000 0.257 451 G HA3 -0.279 3.698 3.960 0.029 0.000 0.257 451 G C 0.396 175.287 174.900 -0.015 0.000 1.042 451 G CA 0.586 45.641 45.100 -0.076 0.000 0.791 451 G HN 1.035 nan 8.290 nan 0.000 0.502 452 S N -0.844 114.882 115.700 0.044 0.000 2.584 452 S HA 0.665 5.152 4.470 0.029 0.000 0.270 452 S C 1.733 176.334 174.600 0.002 0.000 1.346 452 S CA 0.522 58.726 58.200 0.007 0.000 1.018 452 S CB 1.726 64.931 63.200 0.009 0.000 0.899 452 S HN 1.713 nan 8.310 nan 0.000 0.542 453 A N 1.800 124.597 122.820 -0.038 0.000 1.970 453 A HA 0.022 4.360 4.320 0.029 0.000 0.216 453 A C 2.324 179.861 177.584 -0.078 0.000 1.170 453 A CA 0.962 52.971 52.037 -0.045 0.000 0.645 453 A CB -0.790 18.175 19.000 -0.058 0.000 0.816 453 A HN 0.927 nan 8.150 nan 0.000 0.447 454 Q N -0.362 119.325 119.800 -0.189 0.000 1.990 454 Q HA -0.120 4.237 4.340 0.029 0.000 0.200 454 Q C 2.184 178.084 176.000 -0.167 0.000 0.980 454 Q CA 1.848 57.365 55.803 -0.475 0.000 0.832 454 Q CB -0.289 27.987 28.738 -0.769 0.000 0.897 454 Q HN 0.465 nan 8.270 nan 0.000 0.427 455 V N 1.674 121.623 119.914 0.058 0.000 2.332 455 V HA -0.300 3.837 4.120 0.029 0.000 0.248 455 V C 2.092 178.329 176.094 0.237 0.000 1.055 455 V CA 1.940 64.427 62.300 0.312 0.000 1.038 455 V CB -0.539 31.457 31.823 0.288 0.000 0.651 455 V HN 0.342 nan 8.190 nan 0.000 0.450 456 K N 0.439 120.919 120.400 0.133 0.000 2.026 456 K HA -0.098 4.239 4.320 0.029 0.000 0.208 456 K C 2.327 178.989 176.600 0.103 0.000 1.048 456 K CA 1.588 57.936 56.287 0.101 0.000 0.929 456 K CB -0.736 31.800 32.500 0.061 0.000 0.713 456 K HN 0.532 nan 8.250 nan 0.000 0.439 457 G N 0.868 109.725 108.800 0.094 0.000 2.402 457 G HA2 -0.295 3.682 3.960 0.029 0.000 0.216 457 G HA3 -0.295 3.682 3.960 0.029 0.000 0.216 457 G C 1.339 176.347 174.900 0.181 0.000 1.162 457 G CA 1.084 46.246 45.100 0.103 0.000 0.777 457 G HN 0.321 nan 8.290 nan 0.000 0.539 458 H N 0.958 120.141 119.070 0.188 0.000 2.387 458 H HA -0.039 4.534 4.556 0.029 0.000 0.299 458 H C 2.690 178.140 175.328 0.203 0.000 1.099 458 H CA 1.772 57.994 56.048 0.289 0.000 1.315 458 H CB -0.584 29.503 29.762 0.541 0.000 1.380 458 H HN 0.245 nan 8.280 nan 0.000 0.513 459 G N 0.145 109.011 108.800 0.109 0.000 2.440 459 G HA2 -0.364 3.613 3.960 0.029 0.000 0.218 459 G HA3 -0.364 3.613 3.960 0.029 0.000 0.218 459 G C 1.757 176.664 174.900 0.012 0.000 1.154 459 G CA 1.029 46.149 45.100 0.033 0.000 0.767 459 G HN 0.474 nan 8.290 nan 0.000 0.552 460 K N 0.394 120.813 120.400 0.032 0.000 2.057 460 K HA -0.007 4.330 4.320 0.029 0.000 0.206 460 K C 2.463 179.083 176.600 0.034 0.000 1.050 460 K CA 1.280 57.589 56.287 0.038 0.000 0.935 460 K CB -0.179 32.346 32.500 0.040 0.000 0.715 460 K HN 0.215 nan 8.250 nan 0.000 0.439 461 K N 0.149 120.557 120.400 0.014 0.000 2.015 461 K HA -0.175 4.162 4.320 0.029 0.000 0.216 461 K C 1.966 178.568 176.600 0.004 0.000 1.052 461 K CA 2.052 58.352 56.287 0.022 0.000 0.937 461 K CB -0.289 32.227 32.500 0.028 0.000 0.719 461 K HN -0.020 nan 8.250 nan 0.000 0.446 462 V N 1.080 120.937 119.914 -0.095 0.000 2.287 462 V HA -0.307 3.830 4.120 0.029 0.000 0.248 462 V C 2.306 178.429 176.094 0.048 0.000 1.053 462 V CA 2.085 64.355 62.300 -0.050 0.000 1.027 462 V CB -0.829 30.897 31.823 -0.161 0.000 0.646 462 V HN 0.452 nan 8.190 nan 0.000 0.447 463 A N 0.153 123.031 122.820 0.096 0.000 1.892 463 A HA -0.290 4.047 4.320 0.029 0.000 0.218 463 A C 1.986 179.718 177.584 0.247 0.000 1.188 463 A CA 2.216 54.396 52.037 0.239 0.000 0.631 463 A CB -0.711 18.421 19.000 0.219 0.000 0.822 463 A HN 0.575 nan 8.150 nan 0.000 0.447 464 D N 0.023 120.515 120.400 0.152 0.000 2.178 464 D HA -0.034 4.623 4.640 0.029 0.000 0.201 464 D C 2.135 178.497 176.300 0.103 0.000 0.980 464 D CA 1.426 55.507 54.000 0.135 0.000 0.842 464 D CB -0.444 40.414 40.800 0.097 0.000 0.948 464 D HN 0.466 nan 8.370 nan 0.000 0.472 465 A N 0.578 123.443 122.820 0.074 0.000 1.969 465 A HA -0.105 4.233 4.320 0.029 0.000 0.218 465 A C 2.091 179.679 177.584 0.007 0.000 1.169 465 A CA 0.643 52.708 52.037 0.047 0.000 0.635 465 A CB -0.459 18.571 19.000 0.050 0.000 0.810 465 A HN 0.108 nan 8.150 nan 0.000 0.445 466 L N -0.077 121.123 121.223 -0.038 0.000 2.012 466 L HA -0.137 4.220 4.340 0.029 0.000 0.210 466 L C 2.708 179.357 176.870 -0.368 0.000 1.073 466 L CA 2.506 57.215 54.840 -0.218 0.000 0.748 466 L CB -1.406 40.477 42.059 -0.295 0.000 0.891 466 L HN 0.397 nan 8.230 nan 0.000 0.431 467 T N -0.688 113.762 114.554 -0.174 0.000 2.635 467 T HA -0.257 4.110 4.350 0.029 0.000 0.267 467 T C 1.692 176.397 174.700 0.008 0.000 1.040 467 T CA 1.874 63.975 62.100 0.002 0.000 1.156 467 T CB -0.423 68.632 68.868 0.313 0.000 0.863 467 T HN 0.399 nan 8.240 nan 0.000 0.430 468 N N 1.199 119.943 118.700 0.075 0.000 2.244 468 N HA -0.012 4.745 4.740 0.029 0.000 0.183 468 N C 1.825 177.451 175.510 0.194 0.000 1.016 468 N CA 1.318 54.469 53.050 0.169 0.000 0.866 468 N CB -0.339 38.230 38.487 0.137 0.000 0.980 468 N HN 0.358 nan 8.380 nan 0.000 0.430 469 A N 0.047 122.926 122.820 0.098 0.000 1.897 469 A HA -0.004 4.333 4.320 0.029 0.000 0.215 469 A C 2.350 180.028 177.584 0.157 0.000 1.181 469 A CA 1.401 53.533 52.037 0.158 0.000 0.620 469 A CB -0.880 18.188 19.000 0.114 0.000 0.821 469 A HN 0.166 nan 8.150 nan 0.000 0.443 470 V N 0.296 120.196 119.914 -0.023 0.000 2.250 470 V HA -0.350 3.787 4.120 0.029 0.000 0.250 470 V C 3.044 179.065 176.094 -0.121 0.000 1.060 470 V CA 2.251 64.427 62.300 -0.207 0.000 1.030 470 V CB -1.515 30.093 31.823 -0.359 0.000 0.643 470 V HN 0.610 nan 8.190 nan 0.000 0.445 471 A N -0.866 121.884 122.820 -0.117 0.000 1.940 471 A HA -0.209 4.128 4.320 0.029 0.000 0.219 471 A C 1.704 178.991 177.584 -0.495 0.000 1.176 471 A CA 1.706 53.568 52.037 -0.291 0.000 0.631 471 A CB -0.616 18.196 19.000 -0.313 0.000 0.814 471 A HN 0.772 nan 8.150 nan 0.000 0.446 472 H N -1.150 117.927 119.070 0.013 0.000 2.524 472 H HA 0.251 4.825 4.556 0.029 0.000 0.297 472 H C 1.302 176.648 175.328 0.031 0.000 1.115 472 H CA 0.056 56.115 56.048 0.018 0.000 1.027 472 H CB -0.028 29.744 29.762 0.017 0.000 1.591 472 H HN 0.227 nan 8.280 nan 0.000 0.543 473 V N 0.824 120.777 119.914 0.065 0.000 2.546 473 V HA -0.225 3.913 4.120 0.029 0.000 0.254 473 V C 1.335 177.474 176.094 0.076 0.000 1.076 473 V CA 2.031 64.381 62.300 0.083 0.000 1.087 473 V CB 0.035 31.860 31.823 0.003 0.000 0.674 473 V HN 0.495 nan 8.190 nan 0.000 0.470 474 D N -1.253 119.182 120.400 0.058 0.000 2.360 474 D HA 0.040 4.697 4.640 0.029 0.000 0.210 474 D C 0.473 176.805 176.300 0.053 0.000 1.047 474 D CA 0.442 54.470 54.000 0.047 0.000 0.854 474 D CB 0.448 41.266 40.800 0.030 0.000 0.936 474 D HN 0.420 nan 8.370 nan 0.000 0.514 475 D N -0.056 120.389 120.400 0.075 0.000 2.908 475 D HA 0.177 4.834 4.640 0.029 0.000 0.361 475 D C 1.640 177.972 176.300 0.053 0.000 1.416 475 D CA -0.101 53.936 54.000 0.061 0.000 0.796 475 D CB 0.317 41.159 40.800 0.070 0.000 1.185 475 D HN -0.139 nan 8.370 nan 0.000 0.451 476 M N 0.265 119.895 119.600 0.050 0.000 2.073 476 M HA -0.104 4.393 4.480 0.029 0.000 0.258 476 M C -0.719 175.573 176.300 -0.014 0.000 1.070 476 M CA 1.822 57.137 55.300 0.025 0.000 1.103 476 M CB -1.522 31.080 32.600 0.004 0.000 1.321 476 M HN 0.059 nan 8.290 nan 0.000 0.405 477 P HA -0.191 nan 4.420 nan 0.000 0.218 477 P C 0.495 177.777 177.300 -0.030 0.000 1.154 477 P CA 1.778 64.859 63.100 -0.031 0.000 0.872 477 P CB -0.402 31.283 31.700 -0.026 0.000 0.790 478 N N -1.408 117.276 118.700 -0.026 0.000 2.368 478 N HA 0.073 4.830 4.740 0.029 0.000 0.176 478 N C 1.784 177.251 175.510 -0.072 0.000 1.021 478 N CA 0.605 53.632 53.050 -0.038 0.000 0.888 478 N CB -0.345 38.126 38.487 -0.027 0.000 0.995 478 N HN 0.015 nan 8.380 nan 0.000 0.437 479 A N 0.750 123.520 122.820 -0.083 0.000 1.969 479 A HA -0.008 4.329 4.320 0.029 0.000 0.218 479 A C 1.654 179.184 177.584 -0.089 0.000 1.169 479 A CA 1.017 52.959 52.037 -0.159 0.000 0.635 479 A CB -0.324 18.605 19.000 -0.119 0.000 0.810 479 A HN 0.209 nan 8.150 nan 0.000 0.445 480 L N 0.237 121.429 121.223 -0.052 0.000 2.728 480 L HA 0.043 4.401 4.340 0.029 0.000 0.238 480 L C 2.346 179.202 176.870 -0.024 0.000 1.143 480 L CA 0.606 55.425 54.840 -0.036 0.000 0.937 480 L CB -0.191 41.837 42.059 -0.051 0.000 1.225 480 L HN 0.515 nan 8.230 nan 0.000 0.507 481 S N 1.627 117.311 115.700 -0.025 0.000 2.377 481 S HA -0.340 4.147 4.470 0.029 0.000 0.224 481 S C 2.244 176.844 174.600 0.000 0.000 1.042 481 S CA 1.407 59.599 58.200 -0.015 0.000 1.086 481 S CB -0.610 62.583 63.200 -0.013 0.000 0.995 481 S HN 0.380 nan 8.310 nan 0.000 0.428 482 A N 1.382 124.207 122.820 0.007 0.000 1.958 482 A HA -0.058 4.279 4.320 0.029 0.000 0.221 482 A C 2.289 179.899 177.584 0.043 0.000 1.178 482 A CA 1.905 53.955 52.037 0.023 0.000 0.642 482 A CB -0.879 18.133 19.000 0.021 0.000 0.816 482 A HN 0.504 nan 8.150 nan 0.000 0.453 483 L N -0.157 121.103 121.223 0.062 0.000 2.179 483 L HA -0.005 4.352 4.340 0.029 0.000 0.208 483 L C 2.624 179.605 176.870 0.186 0.000 1.096 483 L CA 2.088 57.017 54.840 0.148 0.000 0.779 483 L CB -0.546 41.595 42.059 0.136 0.000 0.922 483 L HN 0.387 nan 8.230 nan 0.000 0.443 484 S N -0.869 114.866 115.700 0.058 0.000 2.387 484 S HA -0.129 4.358 4.470 0.029 0.000 0.226 484 S C 1.528 176.111 174.600 -0.029 0.000 1.026 484 S CA 0.999 59.213 58.200 0.024 0.000 0.972 484 S CB -0.276 62.903 63.200 -0.036 0.000 0.814 484 S HN 0.419 nan 8.310 nan 0.000 0.477 485 D N 1.575 121.928 120.400 -0.079 0.000 2.084 485 D HA -0.029 4.628 4.640 0.029 0.000 0.196 485 D C 1.953 178.124 176.300 -0.216 0.000 0.985 485 D CA 0.631 54.482 54.000 -0.249 0.000 0.826 485 D CB -0.521 40.245 40.800 -0.057 0.000 0.978 485 D HN 0.197 nan 8.370 nan 0.000 0.456 486 L N 0.676 121.876 121.223 -0.039 0.000 2.013 486 L HA -0.228 4.129 4.340 0.029 0.000 0.212 486 L C 2.081 178.876 176.870 -0.125 0.000 1.073 486 L CA 1.991 56.796 54.840 -0.059 0.000 0.753 486 L CB -0.590 41.452 42.059 -0.029 0.000 0.890 486 L HN 0.092 nan 8.230 nan 0.000 0.432 487 H N -1.113 117.949 119.070 -0.013 0.000 2.363 487 H HA 0.076 4.648 4.556 0.026 0.000 0.301 487 H C 2.126 177.376 175.328 -0.129 0.000 1.074 487 H CA 1.404 57.490 56.048 0.063 0.000 1.354 487 H CB -0.386 29.548 29.762 0.287 0.000 1.397 487 H HN 0.480 nan 8.280 nan 0.000 0.516 488 A N 0.302 123.025 122.820 -0.162 0.000 1.929 488 A HA -0.139 4.198 4.320 0.029 0.000 0.216 488 A C 1.300 178.635 177.584 -0.416 0.000 1.176 488 A CA 1.587 53.265 52.037 -0.597 0.000 0.628 488 A CB -0.141 18.667 19.000 -0.321 0.000 0.816 488 A HN 0.444 nan 8.150 nan 0.000 0.444 489 H N -1.873 117.095 119.070 -0.171 0.000 2.750 489 H HA 0.223 4.794 4.556 0.025 0.000 0.263 489 H C 1.635 176.898 175.328 -0.108 0.000 0.964 489 H CA 1.170 57.143 56.048 -0.125 0.000 1.205 489 H CB 0.367 30.088 29.762 -0.068 0.000 1.454 489 H HN 0.622 nan 8.280 nan 0.000 0.503 490 K N 0.540 120.932 120.400 -0.014 0.000 2.418 490 K HA 0.148 4.485 4.320 0.029 0.000 0.208 490 K C 1.624 178.177 176.600 -0.077 0.000 1.261 490 K CA 0.068 56.331 56.287 -0.039 0.000 0.874 490 K CB 0.375 32.855 32.500 -0.033 0.000 1.451 490 K HN -0.003 nan 8.250 nan 0.000 0.466 491 L N 0.979 122.131 121.223 -0.119 0.000 2.023 491 L HA 0.069 4.427 4.340 0.029 0.000 0.205 491 L C 0.537 177.383 176.870 -0.040 0.000 1.073 491 L CA 0.906 55.678 54.840 -0.114 0.000 0.745 491 L CB -0.321 41.608 42.059 -0.217 0.000 0.900 491 L HN 0.270 nan 8.230 nan 0.000 0.435 492 R N -0.585 119.868 120.500 -0.078 0.000 3.336 492 R HA -0.126 4.232 4.340 0.029 0.000 0.260 492 R C -0.574 175.804 176.300 0.130 0.000 1.032 492 R CA -0.202 55.843 56.100 -0.092 0.000 0.693 492 R CB -2.153 28.113 30.300 -0.056 0.000 1.134 492 R HN 0.077 nan 8.270 nan 0.000 0.433 493 V N 1.005 121.021 119.914 0.170 0.000 2.740 493 V HA -0.031 4.106 4.120 0.029 0.000 0.303 493 V C 1.263 177.530 176.094 0.288 0.000 1.054 493 V CA 0.034 62.297 62.300 -0.061 0.000 1.106 493 V CB 1.034 32.697 31.823 -0.266 0.000 0.957 493 V HN 0.238 nan 8.190 nan 0.000 0.486 494 D N 5.791 126.345 120.400 0.257 0.000 2.458 494 D HA 0.050 4.707 4.640 0.029 0.000 0.243 494 D C -1.594 174.851 176.300 0.242 0.000 1.146 494 D CA -1.246 52.931 54.000 0.294 0.000 0.877 494 D CB 1.796 42.749 40.800 0.256 0.000 1.176 494 D HN 0.264 nan 8.370 nan 0.000 0.461 495 P HA -0.196 nan 4.420 nan 0.000 0.218 495 P C 1.416 178.810 177.300 0.158 0.000 1.147 495 P CA 0.500 63.667 63.100 0.112 0.000 0.827 495 P CB 0.203 31.830 31.700 -0.123 0.000 0.778 496 V N -0.727 119.243 119.914 0.093 0.000 2.913 496 V HA -0.221 3.916 4.120 0.029 0.000 0.260 496 V C 1.493 177.591 176.094 0.007 0.000 1.098 496 V CA 2.015 64.340 62.300 0.042 0.000 1.121 496 V CB -1.202 30.639 31.823 0.030 0.000 0.714 496 V HN 0.119 nan 8.190 nan 0.000 0.487 497 N N -0.564 118.130 118.700 -0.011 0.000 2.409 497 N HA 0.000 4.757 4.740 0.029 0.000 0.179 497 N C 1.464 176.820 175.510 -0.257 0.000 1.032 497 N CA 1.199 54.156 53.050 -0.155 0.000 0.898 497 N CB -0.234 38.121 38.487 -0.219 0.000 0.971 497 N HN 0.531 nan 8.380 nan 0.000 0.441 498 F N 1.561 121.435 119.950 -0.128 0.000 2.161 498 F HA -0.124 4.416 4.527 0.022 0.000 0.300 498 F C 1.982 177.705 175.800 -0.129 0.000 1.089 498 F CA 1.159 59.075 58.000 -0.140 0.000 1.282 498 F CB -0.070 38.825 39.000 -0.176 0.000 1.010 498 F HN -0.014 nan 8.300 nan 0.000 0.485 499 K N -0.084 120.323 120.400 0.012 0.000 2.228 499 K HA -0.018 4.319 4.320 0.029 0.000 0.202 499 K C 1.964 178.489 176.600 -0.125 0.000 1.051 499 K CA 0.860 57.123 56.287 -0.040 0.000 0.960 499 K CB -0.205 32.254 32.500 -0.068 0.000 0.743 499 K HN 0.296 nan 8.250 nan 0.000 0.458 500 L N 0.651 121.723 121.223 -0.253 0.000 2.072 500 L HA -0.112 4.246 4.340 0.029 0.000 0.205 500 L C 2.366 179.102 176.870 -0.224 0.000 1.079 500 L CA 0.580 55.134 54.840 -0.477 0.000 0.752 500 L CB -0.391 41.283 42.059 -0.642 0.000 0.906 500 L HN 0.169 nan 8.230 nan 0.000 0.436 501 L N -0.969 120.149 121.223 -0.174 0.000 2.240 501 L HA -0.036 4.321 4.340 0.029 0.000 0.211 501 L C 2.440 179.283 176.870 -0.046 0.000 1.106 501 L CA 1.440 56.208 54.840 -0.120 0.000 0.793 501 L CB -0.357 41.603 42.059 -0.165 0.000 0.927 501 L HN 0.011 nan 8.230 nan 0.000 0.446 502 S N -0.822 114.870 115.700 -0.013 0.000 2.348 502 S HA -0.262 4.226 4.470 0.029 0.000 0.221 502 S C 1.937 176.589 174.600 0.088 0.000 1.033 502 S CA 1.384 59.608 58.200 0.041 0.000 1.010 502 S CB -0.756 62.474 63.200 0.049 0.000 0.891 502 S HN 0.727 nan 8.310 nan 0.000 0.442 503 H N 0.296 119.374 119.070 0.013 0.000 2.353 503 H HA -0.161 4.412 4.556 0.029 0.000 0.298 503 H C 1.832 177.197 175.328 0.062 0.000 1.103 503 H CA 1.856 57.937 56.048 0.055 0.000 1.293 503 H CB -0.342 29.453 29.762 0.055 0.000 1.372 503 H HN 0.407 nan 8.280 nan 0.000 0.501 504 C N 0.814 120.053 119.300 -0.102 0.000 2.456 504 C HA -0.045 4.433 4.460 0.029 0.000 0.279 504 C C 2.738 177.658 174.990 -0.116 0.000 1.427 504 C CA -0.094 58.840 59.018 -0.139 0.000 1.778 504 C CB -0.932 26.782 27.740 -0.044 0.000 1.842 504 C HN 0.511 nan 8.230 nan 0.000 0.531 505 L N -0.250 120.942 121.223 -0.053 0.000 2.209 505 L HA 0.095 4.452 4.340 0.029 0.000 0.207 505 L C 2.179 179.031 176.870 -0.030 0.000 1.094 505 L CA 1.452 56.295 54.840 0.005 0.000 0.790 505 L CB -1.201 40.909 42.059 0.085 0.000 0.932 505 L HN 0.163 nan 8.230 nan 0.000 0.447 506 L N -1.235 119.957 121.223 -0.053 0.000 1.961 506 L HA -0.156 4.201 4.340 0.029 0.000 0.209 506 L C 2.565 179.234 176.870 -0.335 0.000 1.075 506 L CA 1.498 56.282 54.840 -0.094 0.000 0.749 506 L CB -1.010 41.082 42.059 0.055 0.000 0.890 506 L HN -0.023 nan 8.230 nan 0.000 0.433 507 V N -0.684 119.037 119.914 -0.321 0.000 2.222 507 V HA -0.433 3.704 4.120 0.029 0.000 0.252 507 V C 2.463 178.359 176.094 -0.329 0.000 1.060 507 V CA 2.510 64.608 62.300 -0.337 0.000 1.027 507 V CB -1.225 30.411 31.823 -0.312 0.000 0.644 507 V HN 0.550 nan 8.190 nan 0.000 0.448 508 T N 0.339 114.740 114.554 -0.255 0.000 2.624 508 T HA -0.247 4.120 4.350 0.029 0.000 0.268 508 T C 1.820 176.324 174.700 -0.327 0.000 1.041 508 T CA 2.153 64.114 62.100 -0.231 0.000 1.159 508 T CB -0.422 68.318 68.868 -0.213 0.000 0.863 508 T HN 0.310 nan 8.240 nan 0.000 0.434 509 L N 0.593 121.600 121.223 -0.359 0.000 1.989 509 L HA -0.178 4.179 4.340 0.029 0.000 0.211 509 L C 3.103 179.647 176.870 -0.544 0.000 1.071 509 L CA 1.525 56.135 54.840 -0.384 0.000 0.749 509 L CB -0.875 41.046 42.059 -0.230 0.000 0.890 509 L HN 0.276 nan 8.230 nan 0.000 0.431 510 A N 0.125 122.388 122.820 -0.929 0.000 1.917 510 A HA -0.229 4.108 4.320 0.029 0.000 0.219 510 A C 2.398 179.699 177.584 -0.472 0.000 1.182 510 A CA 2.021 53.406 52.037 -1.087 0.000 0.633 510 A CB -0.732 17.551 19.000 -1.195 0.000 0.819 510 A HN 0.452 nan 8.150 nan 0.000 0.448 511 A N -2.552 120.030 122.820 -0.398 0.000 2.206 511 A HA -0.005 4.332 4.320 0.029 0.000 0.211 511 A C 1.676 178.973 177.584 -0.479 0.000 1.158 511 A CA 1.168 52.989 52.037 -0.360 0.000 0.761 511 A CB -0.501 18.292 19.000 -0.344 0.000 0.801 511 A HN 0.715 nan 8.150 nan 0.000 0.473 512 H N -1.943 116.907 119.070 -0.367 0.000 3.360 512 H HA 0.332 4.905 4.556 0.029 0.000 0.262 512 H C -0.360 174.832 175.328 -0.226 0.000 1.149 512 H CA 0.059 55.901 56.048 -0.344 0.000 1.181 512 H CB 0.687 30.062 29.762 -0.645 0.000 1.564 512 H HN 0.269 nan 8.280 nan 0.000 0.565 513 L N 3.144 124.304 121.223 -0.105 0.000 2.625 513 L HA 0.196 4.553 4.340 0.029 0.000 0.255 513 L C -1.781 175.098 176.870 0.016 0.000 1.493 513 L CA -1.108 53.718 54.840 -0.023 0.000 0.796 513 L CB 1.435 43.505 42.059 0.019 0.000 1.064 513 L HN -0.049 nan 8.230 nan 0.000 0.516 514 P HA -0.254 nan 4.420 nan 0.000 0.213 514 P C 1.497 178.835 177.300 0.063 0.000 1.170 514 P CA 1.963 65.079 63.100 0.027 0.000 0.902 514 P CB 0.534 32.222 31.700 -0.019 0.000 0.789 515 A N 1.362 124.204 122.820 0.037 0.000 1.892 515 A HA -0.207 4.131 4.320 0.029 0.000 0.218 515 A C 2.131 179.754 177.584 0.064 0.000 1.188 515 A CA 2.236 54.298 52.037 0.042 0.000 0.631 515 A CB -1.205 17.811 19.000 0.026 0.000 0.822 515 A HN 0.392 nan 8.150 nan 0.000 0.447 516 E N -1.525 118.724 120.200 0.083 0.000 2.385 516 E HA -0.030 4.337 4.350 0.029 0.000 0.194 516 E C 0.300 176.992 176.600 0.152 0.000 1.013 516 E CA -0.050 56.409 56.400 0.098 0.000 0.866 516 E CB -0.320 29.436 29.700 0.093 0.000 0.832 516 E HN 0.530 nan 8.360 nan 0.000 0.500 517 F N 3.448 123.402 119.950 0.007 0.000 2.662 517 F HA 0.147 4.691 4.527 0.028 0.000 0.365 517 F C 0.189 176.012 175.800 0.038 0.000 1.222 517 F CA 0.075 58.083 58.000 0.013 0.000 1.315 517 F CB -0.199 38.784 39.000 -0.028 0.000 1.711 517 F HN -0.289 nan 8.300 nan 0.000 0.651 518 T N 3.513 118.010 114.554 -0.094 0.000 2.816 518 T HA 0.147 4.514 4.350 0.029 0.000 0.282 518 T C -1.250 173.332 174.700 -0.197 0.000 0.993 518 T CA -1.265 60.772 62.100 -0.104 0.000 0.994 518 T CB 1.546 70.393 68.868 -0.034 0.000 1.025 518 T HN 0.159 nan 8.240 nan 0.000 0.529 519 P HA -0.080 nan 4.420 nan 0.000 0.216 519 P C 0.931 178.148 177.300 -0.138 0.000 1.153 519 P CA 1.131 64.152 63.100 -0.132 0.000 0.858 519 P CB 0.088 31.736 31.700 -0.086 0.000 0.789 520 A N -1.290 121.472 122.820 -0.096 0.000 2.067 520 A HA -0.038 4.299 4.320 0.029 0.000 0.217 520 A C 2.155 179.704 177.584 -0.058 0.000 1.156 520 A CA 1.032 53.027 52.037 -0.069 0.000 0.683 520 A CB -1.237 17.737 19.000 -0.044 0.000 0.808 520 A HN 0.029 nan 8.150 nan 0.000 0.455 521 V N -0.956 118.911 119.914 -0.079 0.000 2.535 521 V HA -0.187 3.950 4.120 0.029 0.000 0.246 521 V C 2.289 178.363 176.094 -0.034 0.000 1.045 521 V CA 1.841 64.121 62.300 -0.034 0.000 1.058 521 V CB -0.903 30.920 31.823 0.001 0.000 0.689 521 V HN 0.864 nan 8.190 nan 0.000 0.461 522 H N 0.623 119.468 119.070 -0.375 0.000 2.321 522 H HA -0.168 4.405 4.556 0.028 0.000 0.300 522 H C 2.261 177.521 175.328 -0.114 0.000 1.087 522 H CA 1.498 57.263 56.048 -0.472 0.000 1.319 522 H CB 0.114 29.371 29.762 -0.841 0.000 1.379 522 H HN 0.394 nan 8.280 nan 0.000 0.501 523 A N 0.169 122.957 122.820 -0.054 0.000 1.940 523 A HA -0.175 4.162 4.320 0.029 0.000 0.219 523 A C 2.602 180.210 177.584 0.039 0.000 1.176 523 A CA 1.760 53.761 52.037 -0.060 0.000 0.631 523 A CB -0.836 18.109 19.000 -0.092 0.000 0.814 523 A HN 0.496 nan 8.150 nan 0.000 0.446 524 S N -0.425 115.306 115.700 0.051 0.000 2.356 524 S HA -0.080 4.408 4.470 0.029 0.000 0.223 524 S C 1.871 176.563 174.600 0.153 0.000 1.032 524 S CA 1.369 59.615 58.200 0.077 0.000 1.005 524 S CB -0.412 62.814 63.200 0.044 0.000 0.867 524 S HN 0.515 nan 8.310 nan 0.000 0.449 525 L N 0.915 122.258 121.223 0.201 0.000 2.046 525 L HA -0.178 4.179 4.340 0.029 0.000 0.208 525 L C 2.327 179.392 176.870 0.325 0.000 1.077 525 L CA 1.521 56.542 54.840 0.303 0.000 0.747 525 L CB -0.596 41.662 42.059 0.331 0.000 0.896 525 L HN 0.299 nan 8.230 nan 0.000 0.432 526 D N 0.213 120.776 120.400 0.272 0.000 2.103 526 D HA -0.231 4.426 4.640 0.029 0.000 0.190 526 D C 2.134 178.521 176.300 0.146 0.000 0.997 526 D CA 1.607 55.735 54.000 0.213 0.000 0.833 526 D CB 0.126 41.045 40.800 0.199 0.000 0.961 526 D HN 0.133 nan 8.370 nan 0.000 0.447 527 K N -0.844 119.634 120.400 0.131 0.000 2.147 527 K HA -0.124 4.214 4.320 0.029 0.000 0.205 527 K C 2.033 178.708 176.600 0.126 0.000 1.049 527 K CA 0.638 56.981 56.287 0.094 0.000 0.936 527 K CB -0.276 32.267 32.500 0.073 0.000 0.722 527 K HN 0.178 nan 8.250 nan 0.000 0.446 528 F N 2.113 122.072 119.950 0.014 0.000 2.026 528 F HA -0.189 4.356 4.527 0.032 0.000 0.296 528 F C 1.825 177.612 175.800 -0.020 0.000 1.133 528 F CA 1.392 59.387 58.000 -0.009 0.000 1.188 528 F CB -0.616 38.381 39.000 -0.005 0.000 0.968 528 F HN -0.139 nan 8.300 nan 0.000 0.476 529 L N -0.102 121.031 121.223 -0.150 0.000 2.129 529 L HA -0.273 4.084 4.340 0.029 0.000 0.212 529 L C 2.648 179.398 176.870 -0.200 0.000 1.087 529 L CA 1.254 55.947 54.840 -0.244 0.000 0.757 529 L CB -1.067 41.002 42.059 0.017 0.000 0.896 529 L HN 0.353 nan 8.230 nan 0.000 0.434 530 A N -0.428 122.325 122.820 -0.112 0.000 1.929 530 A HA -0.172 4.165 4.320 0.029 0.000 0.216 530 A C 2.496 179.986 177.584 -0.156 0.000 1.176 530 A CA 1.666 53.645 52.037 -0.097 0.000 0.628 530 A CB -0.491 18.482 19.000 -0.044 0.000 0.816 530 A HN 0.507 nan 8.150 nan 0.000 0.444 531 S N -0.735 114.861 115.700 -0.174 0.000 2.414 531 S HA -0.046 4.441 4.470 0.029 0.000 0.227 531 S C 1.706 176.149 174.600 -0.261 0.000 1.022 531 S CA 1.114 59.207 58.200 -0.178 0.000 0.958 531 S CB -0.582 62.561 63.200 -0.095 0.000 0.797 531 S HN 0.178 nan 8.310 nan 0.000 0.493 532 V N 2.196 121.871 119.914 -0.398 0.000 2.407 532 V HA -0.133 4.005 4.120 0.029 0.000 0.248 532 V C 2.824 178.723 176.094 -0.325 0.000 1.055 532 V CA 2.074 64.144 62.300 -0.383 0.000 1.049 532 V CB -0.992 30.487 31.823 -0.573 0.000 0.662 532 V HN 0.570 nan 8.190 nan 0.000 0.455 533 S N -0.709 114.811 115.700 -0.300 0.000 2.368 533 S HA -0.199 4.289 4.470 0.029 0.000 0.224 533 S C 2.087 176.376 174.600 -0.519 0.000 1.029 533 S CA 1.895 59.871 58.200 -0.373 0.000 0.988 533 S CB -0.386 62.710 63.200 -0.173 0.000 0.838 533 S HN 0.639 nan 8.310 nan 0.000 0.462 534 T N 1.844 116.195 114.554 -0.339 0.000 2.788 534 T HA -0.040 4.328 4.350 0.029 0.000 0.268 534 T C 1.823 176.339 174.700 -0.306 0.000 1.044 534 T CA 0.956 62.873 62.100 -0.304 0.000 1.139 534 T CB -0.265 68.484 68.868 -0.198 0.000 0.867 534 T HN 0.150 nan 8.240 nan 0.000 0.454 535 V N 1.103 120.852 119.914 -0.276 0.000 2.548 535 V HA -0.005 4.132 4.120 0.029 0.000 0.249 535 V C 2.334 178.277 176.094 -0.252 0.000 1.055 535 V CA 1.129 63.300 62.300 -0.216 0.000 1.065 535 V CB -0.397 31.321 31.823 -0.176 0.000 0.681 535 V HN 0.456 nan 8.190 nan 0.000 0.462 536 L N 0.397 121.385 121.223 -0.392 0.000 2.072 536 L HA -0.081 4.276 4.340 0.029 0.000 0.205 536 L C 2.407 179.045 176.870 -0.387 0.000 1.079 536 L CA 2.066 56.654 54.840 -0.421 0.000 0.752 536 L CB -0.693 41.006 42.059 -0.600 0.000 0.906 536 L HN 0.555 nan 8.230 nan 0.000 0.436 537 T N -4.488 109.669 114.554 -0.661 0.000 3.163 537 T HA 0.012 4.379 4.350 0.029 0.000 0.252 537 T C 1.688 176.160 174.700 -0.380 0.000 1.056 537 T CA 0.431 62.066 62.100 -0.775 0.000 0.947 537 T CB 0.024 68.195 68.868 -1.163 0.000 1.016 537 T HN 0.306 nan 8.240 nan 0.000 0.554 538 S N 1.678 117.252 115.700 -0.211 0.000 2.453 538 S HA 0.041 4.529 4.470 0.029 0.000 0.231 538 S C 1.441 176.036 174.600 -0.009 0.000 1.005 538 S CA 0.107 58.242 58.200 -0.109 0.000 0.949 538 S CB -0.371 62.765 63.200 -0.107 0.000 0.774 538 S HN 0.633 nan 8.310 nan 0.000 0.510 539 K N -0.299 120.135 120.400 0.056 0.000 2.498 539 K HA 0.295 4.632 4.320 0.029 0.000 0.207 539 K C 0.191 176.910 176.600 0.198 0.000 1.033 539 K CA -0.279 56.068 56.287 0.099 0.000 1.138 539 K CB 0.000 32.527 32.500 0.045 0.000 0.860 539 K HN 0.197 nan 8.250 nan 0.000 0.490 540 Y N 2.013 122.298 120.300 -0.025 0.000 2.352 540 Y HA -0.136 4.424 4.550 0.018 0.000 0.292 540 Y C 0.824 176.750 175.900 0.044 0.000 1.136 540 Y CA 0.696 58.802 58.100 0.010 0.000 1.227 540 Y CB 0.079 38.535 38.460 -0.006 0.000 0.991 540 Y HN 0.142 nan 8.280 nan 0.000 0.545 541 R N 0.000 120.607 120.500 0.179 0.000 2.786 541 R HA 0.000 4.357 4.340 0.029 0.000 0.208 541 R CA 0.000 56.164 56.100 0.107 0.000 0.921 541 R CB 0.000 30.357 30.300 0.094 0.000 0.687 541 R HN 0.000 nan 8.270 nan 0.000 0.535