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 1k0y_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 0.000 176.101 176.094 0.012 0.000 1.182 401 V CA 0.000 62.300 62.300 0.001 0.000 1.235 401 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 402 L N 4.056 125.294 121.223 0.024 0.000 2.278 402 L HA 0.629 4.969 4.340 0.000 0.000 0.287 402 L C 1.105 177.987 176.870 0.020 0.000 1.072 402 L CA 0.081 54.942 54.840 0.035 0.000 0.819 402 L CB 1.517 43.614 42.059 0.063 0.000 1.176 402 L HN 1.053 nan 8.230 nan 0.000 0.435 403 S N 3.124 118.832 115.700 0.013 0.000 2.634 403 S HA 0.299 4.769 4.470 0.000 0.000 0.261 403 S C -1.871 172.731 174.600 0.004 0.000 1.271 403 S CA -1.105 57.099 58.200 0.006 0.000 0.985 403 S CB 0.898 64.099 63.200 0.002 0.000 0.968 403 S HN 0.374 nan 8.310 nan 0.000 0.568 404 P HA -0.030 nan 4.420 nan 0.000 0.216 404 P C 1.584 178.881 177.300 -0.005 0.000 1.150 404 P CA 1.893 64.992 63.100 -0.003 0.000 0.837 404 P CB -0.277 31.421 31.700 -0.003 0.000 0.786 405 A N -0.177 122.640 122.820 -0.004 0.000 1.902 405 A HA -0.223 4.098 4.320 0.000 0.000 0.217 405 A C 2.019 179.599 177.584 -0.007 0.000 1.181 405 A CA 1.995 54.028 52.037 -0.006 0.000 0.623 405 A CB -1.366 17.630 19.000 -0.006 0.000 0.818 405 A HN 0.099 nan 8.150 nan 0.000 0.443 406 D N -0.082 120.317 120.400 -0.002 0.000 2.097 406 D HA -0.129 4.511 4.640 0.000 0.000 0.195 406 D C 1.928 178.220 176.300 -0.014 0.000 0.989 406 D CA 1.476 55.478 54.000 0.003 0.000 0.827 406 D CB -0.291 40.521 40.800 0.021 0.000 0.966 406 D HN 0.501 nan 8.370 nan 0.000 0.456 407 K N 0.131 120.522 120.400 -0.016 0.000 2.057 407 K HA -0.080 4.240 4.320 0.000 0.000 0.207 407 K C 2.198 178.768 176.600 -0.050 0.000 1.049 407 K CA 1.240 57.503 56.287 -0.040 0.000 0.931 407 K CB -0.188 32.299 32.500 -0.022 0.000 0.714 407 K HN 0.052 nan 8.250 nan 0.000 0.440 408 T N 1.414 115.952 114.554 -0.027 0.000 2.708 408 T HA -0.097 4.253 4.350 0.000 0.000 0.266 408 T C 1.581 176.271 174.700 -0.017 0.000 1.037 408 T CA 1.295 63.383 62.100 -0.019 0.000 1.146 408 T CB -0.255 68.607 68.868 -0.010 0.000 0.865 408 T HN 0.196 nan 8.240 nan 0.000 0.435 409 N N 0.966 119.656 118.700 -0.016 0.000 2.069 409 N HA -0.069 4.671 4.740 0.000 0.000 0.191 409 N C 2.003 177.508 175.510 -0.008 0.000 1.031 409 N CA 0.811 53.858 53.050 -0.005 0.000 0.852 409 N CB -0.795 37.689 38.487 -0.004 0.000 1.018 409 N HN 0.203 nan 8.380 nan 0.000 0.423 410 V N 1.696 121.571 119.914 -0.065 0.000 2.295 410 V HA -0.207 3.913 4.120 0.000 0.000 0.246 410 V C 2.168 178.211 176.094 -0.085 0.000 1.049 410 V CA 1.557 63.765 62.300 -0.152 0.000 1.024 410 V CB -0.393 31.169 31.823 -0.434 0.000 0.648 410 V HN 0.313 nan 8.190 nan 0.000 0.447 411 K N 0.237 120.591 120.400 -0.076 0.000 2.097 411 K HA -0.132 4.188 4.320 0.000 0.000 0.206 411 K C 2.279 178.910 176.600 0.052 0.000 1.049 411 K CA 1.448 57.730 56.287 -0.007 0.000 0.933 411 K CB -0.408 32.078 32.500 -0.023 0.000 0.717 411 K HN 0.488 nan 8.250 nan 0.000 0.442 412 A N 1.557 124.398 122.820 0.036 0.000 1.873 412 A HA -0.094 4.226 4.320 0.000 0.000 0.215 412 A C 2.394 180.024 177.584 0.076 0.000 1.186 412 A CA 1.781 53.846 52.037 0.047 0.000 0.616 412 A CB -0.696 18.323 19.000 0.032 0.000 0.823 412 A HN 0.320 nan 8.150 nan 0.000 0.442 413 A N -1.659 121.224 122.820 0.106 0.000 1.877 413 A HA -0.179 4.141 4.320 0.000 0.000 0.216 413 A C 2.161 179.850 177.584 0.175 0.000 1.186 413 A CA 1.286 53.413 52.037 0.150 0.000 0.620 413 A CB -0.891 18.227 19.000 0.196 0.000 0.822 413 A HN 0.810 nan 8.150 nan 0.000 0.443 414 W N 0.586 121.885 121.300 -0.002 0.000 2.402 414 W HA -0.115 4.545 4.660 -0.000 0.000 0.286 414 W C 2.174 178.700 176.519 0.012 0.000 1.221 414 W CA 1.209 58.557 57.345 0.005 0.000 1.257 414 W CB -0.275 29.154 29.460 -0.051 0.000 1.120 414 W HN 0.434 nan 8.180 nan 0.000 0.551 415 G N 0.709 109.570 108.800 0.102 0.000 2.440 415 G HA2 -0.345 3.615 3.960 0.000 0.000 0.218 415 G HA3 -0.345 3.615 3.960 0.000 0.000 0.218 415 G C 1.413 176.293 174.900 -0.033 0.000 1.154 415 G CA 1.337 46.453 45.100 0.026 0.000 0.767 415 G HN 0.113 nan 8.290 nan 0.000 0.552 416 K N 0.179 120.574 120.400 -0.009 0.000 2.211 416 K HA 0.073 4.393 4.320 0.000 0.000 0.203 416 K C 2.492 179.079 176.600 -0.023 0.000 1.050 416 K CA 0.651 56.940 56.287 0.003 0.000 0.945 416 K CB -0.429 32.097 32.500 0.043 0.000 0.732 416 K HN 0.182 nan 8.250 nan 0.000 0.451 417 V N -0.109 119.724 119.914 -0.135 0.000 2.295 417 V HA -0.112 4.008 4.120 0.000 0.000 0.246 417 V C 1.746 177.662 176.094 -0.296 0.000 1.049 417 V CA 1.664 63.821 62.300 -0.238 0.000 1.024 417 V CB -1.300 30.105 31.823 -0.698 0.000 0.648 417 V HN 0.688 nan 8.190 nan 0.000 0.447 418 G N 0.152 108.757 108.800 -0.326 0.000 2.622 418 G HA2 -0.354 3.607 3.960 0.000 0.000 0.307 418 G HA3 -0.354 3.607 3.960 0.000 0.000 0.307 418 G C 1.082 175.788 174.900 -0.324 0.000 1.226 418 G CA 0.720 45.662 45.100 -0.264 0.000 0.997 418 G HN 1.211 nan 8.290 nan 0.000 0.551 419 A N -0.965 121.632 122.820 -0.371 0.000 2.209 419 A HA 0.270 4.590 4.320 0.000 0.000 0.212 419 A C 1.749 179.053 177.584 -0.467 0.000 1.158 419 A CA 1.935 53.745 52.037 -0.379 0.000 0.742 419 A CB -0.461 18.325 19.000 -0.356 0.000 0.790 419 A HN 0.795 nan 8.150 nan 0.000 0.472 420 H N -1.052 117.750 119.070 -0.448 0.000 2.547 420 H HA 0.301 4.857 4.556 0.000 0.000 0.266 420 H C 2.241 177.014 175.328 -0.924 0.000 0.988 420 H CA 0.300 55.916 56.048 -0.720 0.000 1.147 420 H CB 0.180 29.330 29.762 -1.019 0.000 1.365 420 H HN 0.534 nan 8.280 nan 0.000 0.589 421 A N 0.856 123.340 122.820 -0.561 0.000 1.896 421 A HA -0.254 4.066 4.320 0.000 0.000 0.220 421 A C 2.670 180.142 177.584 -0.187 0.000 1.206 421 A CA 1.964 53.755 52.037 -0.409 0.000 0.647 421 A CB -1.363 17.484 19.000 -0.255 0.000 0.828 421 A HN 0.540 nan 8.150 nan 0.000 0.455 422 G N -0.962 107.758 108.800 -0.134 0.000 2.440 422 G HA2 -0.279 3.681 3.960 0.000 0.000 0.218 422 G HA3 -0.279 3.681 3.960 0.000 0.000 0.218 422 G C 1.497 176.372 174.900 -0.042 0.000 1.154 422 G CA 1.155 46.226 45.100 -0.049 0.000 0.767 422 G HN 0.707 nan 8.290 nan 0.000 0.552 423 E N -0.392 119.743 120.200 -0.107 0.000 2.077 423 E HA -0.147 4.203 4.350 0.000 0.000 0.193 423 E C 2.076 178.713 176.600 0.062 0.000 0.989 423 E CA 0.784 57.157 56.400 -0.044 0.000 0.800 423 E CB -0.292 29.357 29.700 -0.085 0.000 0.746 423 E HN 0.743 nan 8.360 nan 0.000 0.452 424 Y N -0.502 119.716 120.300 -0.137 0.000 2.293 424 Y HA -0.072 4.479 4.550 0.001 0.000 0.291 424 Y C 2.522 178.390 175.900 -0.053 0.000 1.137 424 Y CA 0.089 58.090 58.100 -0.165 0.000 1.202 424 Y CB -0.139 38.181 38.460 -0.234 0.000 0.990 424 Y HN 0.214 nan 8.280 nan 0.000 0.537 425 G N 0.192 109.073 108.800 0.135 0.000 2.418 425 G HA2 -0.249 3.711 3.960 0.000 0.000 0.217 425 G HA3 -0.249 3.711 3.960 0.000 0.000 0.217 425 G C 1.838 176.777 174.900 0.064 0.000 1.158 425 G CA 0.909 46.072 45.100 0.105 0.000 0.771 425 G HN 0.431 nan 8.290 nan 0.000 0.545 426 A N 0.600 123.460 122.820 0.067 0.000 1.930 426 A HA -0.000 4.320 4.320 0.000 0.000 0.217 426 A C 2.141 179.763 177.584 0.063 0.000 1.175 426 A CA 1.974 54.053 52.037 0.071 0.000 0.627 426 A CB -0.428 18.614 19.000 0.070 0.000 0.815 426 A HN 0.481 nan 8.150 nan 0.000 0.443 427 E N -0.070 120.175 120.200 0.075 0.000 2.077 427 E HA -0.122 4.228 4.350 0.000 0.000 0.193 427 E C 2.130 178.741 176.600 0.019 0.000 0.989 427 E CA 1.000 57.442 56.400 0.071 0.000 0.800 427 E CB -0.254 29.503 29.700 0.096 0.000 0.746 427 E HN 0.529 nan 8.360 nan 0.000 0.452 428 A N 1.046 123.870 122.820 0.006 0.000 1.902 428 A HA -0.164 4.157 4.320 0.000 0.000 0.217 428 A C 2.195 179.712 177.584 -0.113 0.000 1.181 428 A CA 1.180 53.197 52.037 -0.034 0.000 0.623 428 A CB -0.653 18.349 19.000 0.003 0.000 0.818 428 A HN 0.311 nan 8.150 nan 0.000 0.443 429 L N -0.986 120.144 121.223 -0.156 0.000 2.046 429 L HA -0.200 4.140 4.340 0.000 0.000 0.208 429 L C 2.677 179.230 176.870 -0.528 0.000 1.077 429 L CA 1.821 56.399 54.840 -0.438 0.000 0.747 429 L CB -0.490 41.402 42.059 -0.279 0.000 0.896 429 L HN 0.582 nan 8.230 nan 0.000 0.432 430 E N 0.360 120.504 120.200 -0.094 0.000 2.077 430 E HA -0.236 4.114 4.350 0.000 0.000 0.193 430 E C 2.359 178.972 176.600 0.021 0.000 0.989 430 E CA 1.086 57.536 56.400 0.084 0.000 0.800 430 E CB 0.121 29.908 29.700 0.145 0.000 0.746 430 E HN 0.365 nan 8.360 nan 0.000 0.452 431 R N -0.004 120.473 120.500 -0.038 0.000 2.081 431 R HA -0.136 4.204 4.340 0.000 0.000 0.235 431 R C 2.555 178.829 176.300 -0.045 0.000 1.131 431 R CA 1.741 57.815 56.100 -0.043 0.000 0.960 431 R CB -0.350 29.919 30.300 -0.051 0.000 0.856 431 R HN 0.334 nan 8.270 nan 0.000 0.436 432 M N 0.087 119.638 119.600 -0.082 0.000 2.086 432 M HA -0.156 4.324 4.480 0.000 0.000 0.261 432 M C 1.439 177.779 176.300 0.067 0.000 1.067 432 M CA 1.770 57.087 55.300 0.029 0.000 1.116 432 M CB -0.030 32.486 32.600 -0.141 0.000 1.348 432 M HN 0.012 nan 8.290 nan 0.000 0.407 433 F N 0.713 120.702 119.950 0.064 0.000 2.171 433 F HA -0.172 4.355 4.527 0.000 0.000 0.300 433 F C 2.091 177.903 175.800 0.021 0.000 1.090 433 F CA 1.209 59.233 58.000 0.041 0.000 1.293 433 F CB -1.094 37.899 39.000 -0.011 0.000 1.013 433 F HN 0.161 nan 8.300 nan 0.000 0.486 434 L N -1.445 119.870 121.223 0.153 0.000 2.095 434 L HA -0.126 4.214 4.340 0.000 0.000 0.204 434 L C 2.408 179.237 176.870 -0.069 0.000 1.080 434 L CA 1.121 55.986 54.840 0.042 0.000 0.759 434 L CB -0.780 41.285 42.059 0.011 0.000 0.914 434 L HN 0.000 nan 8.230 nan 0.000 0.439 435 S N -0.716 114.861 115.700 -0.205 0.000 2.387 435 S HA 0.020 4.491 4.470 0.000 0.000 0.226 435 S C 0.467 174.610 174.600 -0.763 0.000 1.026 435 S CA 0.924 58.788 58.200 -0.559 0.000 0.972 435 S CB -0.013 62.666 63.200 -0.869 0.000 0.814 435 S HN 0.209 nan 8.310 nan 0.000 0.477 436 F N 0.609 120.610 119.950 0.084 0.000 2.550 436 F HA 0.379 4.906 4.527 -0.000 0.000 0.348 436 F C -2.291 173.585 175.800 0.127 0.000 1.219 436 F CA -2.146 55.908 58.000 0.091 0.000 1.203 436 F CB 1.267 40.318 39.000 0.084 0.000 1.436 436 F HN -0.045 nan 8.300 nan 0.000 0.541 437 P HA -0.213 nan 4.420 nan 0.000 0.218 437 P C 1.784 179.200 177.300 0.193 0.000 1.146 437 P CA 1.813 65.020 63.100 0.179 0.000 0.820 437 P CB -0.052 31.711 31.700 0.104 0.000 0.778 438 T N -4.129 110.547 114.554 0.203 0.000 2.929 438 T HA -0.156 4.194 4.350 0.000 0.000 0.271 438 T C 1.694 176.529 174.700 0.225 0.000 1.085 438 T CA 1.809 64.009 62.100 0.168 0.000 1.125 438 T CB -1.774 67.183 68.868 0.149 0.000 0.874 438 T HN 0.232 nan 8.240 nan 0.000 0.494 439 T N 0.165 114.920 114.554 0.336 0.000 3.007 439 T HA 0.030 4.380 4.350 0.000 0.000 0.270 439 T C 1.765 176.813 174.700 0.580 0.000 1.107 439 T CA 0.658 63.046 62.100 0.480 0.000 1.118 439 T CB -0.485 68.638 68.868 0.424 0.000 0.889 439 T HN 0.453 nan 8.240 nan 0.000 0.506 440 K N 1.330 121.958 120.400 0.380 0.000 2.362 440 K HA -0.048 4.272 4.320 0.000 0.000 0.200 440 K C 2.553 179.232 176.600 0.133 0.000 1.046 440 K CA 1.488 57.889 56.287 0.189 0.000 0.952 440 K CB -0.428 32.083 32.500 0.018 0.000 0.753 440 K HN 0.691 nan 8.250 nan 0.000 0.466 441 T N -1.789 112.791 114.554 0.044 0.000 3.007 441 T HA -0.146 4.204 4.350 0.000 0.000 0.270 441 T C 1.423 175.955 174.700 -0.281 0.000 1.107 441 T CA 0.866 62.872 62.100 -0.157 0.000 1.118 441 T CB -0.293 68.403 68.868 -0.286 0.000 0.889 441 T HN 0.187 nan 8.240 nan 0.000 0.506 442 Y N -0.047 120.265 120.300 0.019 0.000 2.466 442 Y HA 0.432 4.982 4.550 0.000 0.000 0.272 442 Y C 0.390 175.981 175.900 -0.515 0.000 1.169 442 Y CA -0.924 57.038 58.100 -0.229 0.000 1.285 442 Y CB 0.074 38.338 38.460 -0.326 0.000 1.078 442 Y HN 0.241 nan 8.280 nan 0.000 0.523 443 F N 0.416 120.329 119.950 -0.061 0.000 2.679 443 F HA 0.336 4.863 4.527 0.000 0.000 0.354 443 F C -1.772 173.911 175.800 -0.195 0.000 1.423 443 F CA -2.106 55.685 58.000 -0.347 0.000 1.141 443 F CB 0.649 39.242 39.000 -0.679 0.000 1.168 443 F HN -0.121 nan 8.300 nan 0.000 0.530 444 P HA -0.176 nan 4.420 nan 0.000 0.226 444 P C 1.060 178.472 177.300 0.187 0.000 1.153 444 P CA 1.508 64.683 63.100 0.124 0.000 0.777 444 P CB -0.117 31.637 31.700 0.091 0.000 0.794 445 H N -2.605 116.553 119.070 0.147 0.000 2.539 445 H HA 0.258 4.814 4.556 0.000 0.000 0.267 445 H C 0.147 175.676 175.328 0.336 0.000 0.982 445 H CA -0.574 55.592 56.048 0.197 0.000 1.146 445 H CB -0.983 28.888 29.762 0.181 0.000 1.382 445 H HN 0.120 nan 8.280 nan 0.000 0.577 446 F N 1.460 121.266 119.950 -0.240 0.000 2.470 446 F HA 0.210 4.737 4.527 0.000 0.000 0.329 446 F C 0.368 176.092 175.800 -0.127 0.000 1.072 446 F CA -1.357 56.525 58.000 -0.196 0.000 0.989 446 F CB 1.684 40.542 39.000 -0.237 0.000 1.193 446 F HN -0.030 nan 8.300 nan 0.000 0.481 447 D N 3.195 123.596 120.400 0.002 0.000 2.347 447 D HA 0.198 4.838 4.640 0.000 0.000 0.235 447 D C 0.120 176.414 176.300 -0.010 0.000 1.149 447 D CA 0.038 54.028 54.000 -0.017 0.000 0.850 447 D CB 0.921 41.693 40.800 -0.046 0.000 1.061 447 D HN 0.461 nan 8.370 nan 0.000 0.487 448 L N 2.300 123.495 121.223 -0.046 0.000 2.653 448 L HA 0.154 4.494 4.340 0.000 0.000 0.231 448 L C 0.865 177.726 176.870 -0.015 0.000 1.153 448 L CA -0.255 54.523 54.840 -0.103 0.000 0.933 448 L CB -0.107 41.761 42.059 -0.319 0.000 1.175 448 L HN 0.180 nan 8.230 nan 0.000 0.473 449 S N -0.658 115.046 115.700 0.007 0.000 2.573 449 S HA -0.030 4.440 4.470 0.000 0.000 0.277 449 S C 0.302 174.947 174.600 0.075 0.000 1.346 449 S CA -0.336 57.890 58.200 0.042 0.000 1.034 449 S CB 0.237 63.452 63.200 0.025 0.000 0.879 449 S HN 0.296 nan 8.310 nan 0.000 0.528 450 H N 0.470 119.556 119.070 0.026 0.000 2.928 450 H HA 0.198 4.755 4.556 0.000 0.000 0.338 450 H C 1.348 176.693 175.328 0.028 0.000 1.047 450 H CA 1.327 57.397 56.048 0.035 0.000 1.435 450 H CB -0.035 29.743 29.762 0.027 0.000 1.428 450 H HN 0.942 nan 8.280 nan 0.000 0.590 451 G N 3.428 111.932 108.800 -0.494 0.000 2.176 451 G HA2 -0.326 3.634 3.960 0.000 0.000 0.253 451 G HA3 -0.326 3.634 3.960 0.000 0.000 0.253 451 G C 0.460 175.275 174.900 -0.142 0.000 0.979 451 G CA 0.496 45.383 45.100 -0.354 0.000 0.641 451 G HN 0.821 nan 8.290 nan 0.000 0.530 452 S N 0.602 116.255 115.700 -0.078 0.000 2.575 452 S HA 0.473 4.943 4.470 0.000 0.000 0.295 452 S C 1.845 176.419 174.600 -0.042 0.000 1.267 452 S CA 0.792 58.964 58.200 -0.046 0.000 1.074 452 S CB 0.847 64.036 63.200 -0.018 0.000 0.829 452 S HN 1.661 nan 8.310 nan 0.000 0.497 453 A N 4.710 127.496 122.820 -0.057 0.000 2.067 453 A HA -0.062 4.259 4.320 0.000 0.000 0.219 453 A C 2.096 179.644 177.584 -0.060 0.000 1.158 453 A CA 1.218 53.226 52.037 -0.048 0.000 0.661 453 A CB -0.414 18.556 19.000 -0.050 0.000 0.801 453 A HN 0.950 nan 8.150 nan 0.000 0.452 454 Q N -0.555 119.162 119.800 -0.139 0.000 2.119 454 Q HA -0.082 4.258 4.340 0.000 0.000 0.201 454 Q C 2.019 177.994 176.000 -0.042 0.000 0.972 454 Q CA 1.490 57.114 55.803 -0.298 0.000 0.847 454 Q CB -0.248 28.035 28.738 -0.759 0.000 0.903 454 Q HN 0.505 nan 8.270 nan 0.000 0.433 455 V N 1.166 121.149 119.914 0.115 0.000 2.453 455 V HA -0.222 3.899 4.120 0.000 0.000 0.247 455 V C 2.211 178.432 176.094 0.212 0.000 1.048 455 V CA 1.603 64.077 62.300 0.290 0.000 1.049 455 V CB -0.407 31.561 31.823 0.243 0.000 0.672 455 V HN 0.277 nan 8.190 nan 0.000 0.457 456 K N 0.280 120.743 120.400 0.106 0.000 2.097 456 K HA -0.131 4.189 4.320 0.000 0.000 0.206 456 K C 2.140 178.793 176.600 0.089 0.000 1.049 456 K CA 1.512 57.842 56.287 0.072 0.000 0.933 456 K CB -0.483 32.031 32.500 0.024 0.000 0.717 456 K HN 0.503 nan 8.250 nan 0.000 0.442 457 G N -0.508 108.352 108.800 0.099 0.000 2.402 457 G HA2 -0.278 3.682 3.960 0.000 0.000 0.216 457 G HA3 -0.278 3.682 3.960 0.000 0.000 0.216 457 G C 1.328 176.344 174.900 0.192 0.000 1.162 457 G CA 1.056 46.223 45.100 0.112 0.000 0.777 457 G HN 0.391 nan 8.290 nan 0.000 0.539 458 H N 0.784 119.975 119.070 0.202 0.000 2.389 458 H HA 0.041 4.597 4.556 0.000 0.000 0.299 458 H C 2.674 178.121 175.328 0.198 0.000 1.081 458 H CA 1.617 57.832 56.048 0.279 0.000 1.345 458 H CB -0.521 29.523 29.762 0.471 0.000 1.393 458 H HN 0.226 nan 8.280 nan 0.000 0.520 459 G N 0.207 109.074 108.800 0.111 0.000 2.442 459 G HA2 -0.333 3.627 3.960 0.000 0.000 0.219 459 G HA3 -0.333 3.627 3.960 0.000 0.000 0.219 459 G C 1.765 176.677 174.900 0.020 0.000 1.141 459 G CA 1.114 46.235 45.100 0.035 0.000 0.763 459 G HN 0.389 nan 8.290 nan 0.000 0.554 460 K N 0.883 121.307 120.400 0.040 0.000 2.097 460 K HA 0.029 4.349 4.320 0.000 0.000 0.205 460 K C 2.339 178.965 176.600 0.044 0.000 1.050 460 K CA 1.341 57.652 56.287 0.040 0.000 0.938 460 K CB -0.259 32.264 32.500 0.039 0.000 0.718 460 K HN 0.277 nan 8.250 nan 0.000 0.442 461 K N -0.240 120.177 120.400 0.028 0.000 2.057 461 K HA -0.054 4.266 4.320 0.000 0.000 0.206 461 K C 1.963 178.571 176.600 0.012 0.000 1.050 461 K CA 1.355 57.663 56.287 0.035 0.000 0.935 461 K CB -0.121 32.418 32.500 0.065 0.000 0.715 461 K HN -0.055 nan 8.250 nan 0.000 0.439 462 V N 1.408 121.276 119.914 -0.076 0.000 2.295 462 V HA -0.255 3.865 4.120 0.000 0.000 0.246 462 V C 2.337 178.479 176.094 0.080 0.000 1.049 462 V CA 2.083 64.365 62.300 -0.029 0.000 1.024 462 V CB -0.635 31.134 31.823 -0.091 0.000 0.648 462 V HN 0.362 nan 8.190 nan 0.000 0.447 463 A N -0.224 122.670 122.820 0.124 0.000 1.933 463 A HA -0.242 4.078 4.320 0.000 0.000 0.218 463 A C 1.981 179.729 177.584 0.272 0.000 1.175 463 A CA 1.976 54.170 52.037 0.262 0.000 0.628 463 A CB -0.601 18.524 19.000 0.208 0.000 0.814 463 A HN 0.536 nan 8.150 nan 0.000 0.444 464 D N 0.119 120.616 120.400 0.163 0.000 2.144 464 D HA -0.047 4.593 4.640 0.000 0.000 0.199 464 D C 2.207 178.587 176.300 0.134 0.000 0.984 464 D CA 1.480 55.570 54.000 0.149 0.000 0.834 464 D CB -0.413 40.447 40.800 0.101 0.000 0.955 464 D HN 0.424 nan 8.370 nan 0.000 0.465 465 A N 0.520 123.401 122.820 0.102 0.000 1.933 465 A HA -0.131 4.189 4.320 0.000 0.000 0.218 465 A C 2.048 179.661 177.584 0.048 0.000 1.175 465 A CA 0.837 52.917 52.037 0.071 0.000 0.628 465 A CB -0.446 18.591 19.000 0.061 0.000 0.814 465 A HN 0.129 nan 8.150 nan 0.000 0.444 466 L N -0.270 120.979 121.223 0.044 0.000 2.056 466 L HA -0.088 4.252 4.340 0.000 0.000 0.207 466 L C 2.662 179.426 176.870 -0.176 0.000 1.078 466 L CA 2.320 57.106 54.840 -0.090 0.000 0.749 466 L CB -1.638 40.316 42.059 -0.175 0.000 0.901 466 L HN 0.361 nan 8.230 nan 0.000 0.433 467 T N -0.519 114.082 114.554 0.077 0.000 2.720 467 T HA -0.202 4.148 4.350 0.000 0.000 0.268 467 T C 1.738 176.496 174.700 0.096 0.000 1.037 467 T CA 1.589 63.803 62.100 0.190 0.000 1.144 467 T CB -0.258 68.848 68.868 0.397 0.000 0.864 467 T HN 0.289 nan 8.240 nan 0.000 0.444 468 N N 1.494 120.266 118.700 0.120 0.000 2.120 468 N HA -0.049 4.691 4.740 0.000 0.000 0.188 468 N C 1.872 177.505 175.510 0.205 0.000 1.024 468 N CA 1.591 54.742 53.050 0.169 0.000 0.852 468 N CB -0.474 38.085 38.487 0.120 0.000 1.003 468 N HN 0.365 nan 8.380 nan 0.000 0.424 469 A N -0.125 122.762 122.820 0.112 0.000 1.930 469 A HA -0.023 4.297 4.320 0.000 0.000 0.217 469 A C 2.427 180.118 177.584 0.179 0.000 1.175 469 A CA 1.449 53.570 52.037 0.140 0.000 0.627 469 A CB -0.771 18.276 19.000 0.077 0.000 0.815 469 A HN 0.177 nan 8.150 nan 0.000 0.443 470 V N -0.158 119.775 119.914 0.032 0.000 2.343 470 V HA -0.227 3.893 4.120 0.000 0.000 0.247 470 V C 2.991 179.047 176.094 -0.065 0.000 1.051 470 V CA 1.839 64.050 62.300 -0.149 0.000 1.036 470 V CB -1.092 30.505 31.823 -0.377 0.000 0.654 470 V HN 0.596 nan 8.190 nan 0.000 0.451 471 A N -0.944 121.860 122.820 -0.026 0.000 2.067 471 A HA -0.163 4.157 4.320 0.000 0.000 0.219 471 A C 1.470 178.862 177.584 -0.319 0.000 1.158 471 A CA 1.406 53.363 52.037 -0.134 0.000 0.661 471 A CB -0.531 18.400 19.000 -0.116 0.000 0.801 471 A HN 0.741 nan 8.150 nan 0.000 0.452 472 H N -1.177 117.905 119.070 0.019 0.000 2.528 472 H HA 0.286 4.842 4.556 0.000 0.000 0.256 472 H C 1.344 176.691 175.328 0.033 0.000 1.204 472 H CA 0.221 56.282 56.048 0.022 0.000 0.955 472 H CB 0.309 30.083 29.762 0.020 0.000 1.817 472 H HN 0.199 nan 8.280 nan 0.000 0.579 473 V N -1.924 118.043 119.914 0.089 0.000 2.453 473 V HA -0.246 3.874 4.120 0.000 0.000 0.252 473 V C 1.447 177.590 176.094 0.082 0.000 1.068 473 V CA 1.852 64.215 62.300 0.106 0.000 1.070 473 V CB 0.024 31.884 31.823 0.061 0.000 0.664 473 V HN 0.461 nan 8.190 nan 0.000 0.461 474 D N -0.003 120.432 120.400 0.058 0.000 2.355 474 D HA 0.031 4.671 4.640 0.000 0.000 0.218 474 D C 0.526 176.858 176.300 0.054 0.000 1.004 474 D CA 1.210 55.237 54.000 0.045 0.000 0.880 474 D CB 0.347 41.164 40.800 0.028 0.000 0.911 474 D HN 0.639 nan 8.370 nan 0.000 0.528 475 D N -0.374 120.077 120.400 0.086 0.000 3.078 475 D HA 0.155 4.795 4.640 0.000 0.000 0.363 475 D C 1.348 177.686 176.300 0.062 0.000 1.391 475 D CA -0.088 53.957 54.000 0.075 0.000 0.754 475 D CB 0.173 41.035 40.800 0.104 0.000 1.238 475 D HN -0.195 nan 8.370 nan 0.000 0.500 476 M N -0.038 119.589 119.600 0.045 0.000 2.117 476 M HA 0.005 4.485 4.480 0.000 0.000 0.262 476 M C -0.832 175.451 176.300 -0.028 0.000 1.065 476 M CA 1.591 56.898 55.300 0.012 0.000 1.114 476 M CB -0.981 31.613 32.600 -0.009 0.000 1.361 476 M HN 0.116 nan 8.290 nan 0.000 0.408 477 P HA -0.160 nan 4.420 nan 0.000 0.216 477 P C 0.882 178.162 177.300 -0.034 0.000 1.153 477 P CA 1.440 64.517 63.100 -0.037 0.000 0.858 477 P CB -0.135 31.547 31.700 -0.029 0.000 0.789 478 N N -0.740 117.942 118.700 -0.031 0.000 2.171 478 N HA -0.083 4.657 4.740 0.000 0.000 0.184 478 N C 1.624 177.089 175.510 -0.075 0.000 1.021 478 N CA 1.236 54.262 53.050 -0.040 0.000 0.854 478 N CB -0.794 37.674 38.487 -0.031 0.000 0.994 478 N HN -0.088 nan 8.380 nan 0.000 0.426 479 A N 0.206 122.956 122.820 -0.118 0.000 1.978 479 A HA -0.014 4.306 4.320 0.000 0.000 0.220 479 A C 1.694 179.214 177.584 -0.106 0.000 1.170 479 A CA 1.008 52.923 52.037 -0.203 0.000 0.636 479 A CB -0.516 18.320 19.000 -0.272 0.000 0.810 479 A HN 0.376 nan 8.150 nan 0.000 0.448 480 L N -0.780 120.405 121.223 -0.063 0.000 2.741 480 L HA 0.147 4.487 4.340 0.000 0.000 0.237 480 L C 2.066 178.926 176.870 -0.017 0.000 1.178 480 L CA 0.238 55.056 54.840 -0.037 0.000 0.973 480 L CB 0.106 42.132 42.059 -0.055 0.000 1.255 480 L HN 0.361 nan 8.230 nan 0.000 0.498 481 S N 0.926 116.616 115.700 -0.017 0.000 2.370 481 S HA -0.201 4.270 4.470 0.000 0.000 0.226 481 S C 2.176 176.795 174.600 0.031 0.000 1.033 481 S CA 1.702 59.904 58.200 0.003 0.000 1.011 481 S CB 0.161 63.361 63.200 -0.001 0.000 0.852 481 S HN 0.553 nan 8.310 nan 0.000 0.457 482 A N 0.613 123.453 122.820 0.034 0.000 1.930 482 A HA 0.090 4.410 4.320 0.000 0.000 0.217 482 A C 2.007 179.644 177.584 0.089 0.000 1.175 482 A CA 1.071 53.141 52.037 0.055 0.000 0.627 482 A CB -0.579 18.448 19.000 0.046 0.000 0.815 482 A HN 0.494 nan 8.150 nan 0.000 0.443 483 L N -0.078 121.205 121.223 0.101 0.000 2.093 483 L HA -0.072 4.268 4.340 0.000 0.000 0.208 483 L C 2.726 179.741 176.870 0.242 0.000 1.085 483 L CA 2.010 56.966 54.840 0.193 0.000 0.755 483 L CB -0.607 41.544 42.059 0.152 0.000 0.904 483 L HN 0.312 nan 8.230 nan 0.000 0.435 484 S N -0.594 115.168 115.700 0.103 0.000 2.368 484 S HA -0.169 4.301 4.470 0.000 0.000 0.225 484 S C 1.554 176.201 174.600 0.078 0.000 1.030 484 S CA 1.255 59.500 58.200 0.074 0.000 0.999 484 S CB -0.308 62.899 63.200 0.013 0.000 0.844 484 S HN 0.461 nan 8.310 nan 0.000 0.459 485 D N 1.291 121.738 120.400 0.080 0.000 2.117 485 D HA -0.054 4.587 4.640 0.000 0.000 0.197 485 D C 1.919 178.251 176.300 0.054 0.000 0.987 485 D CA 0.569 54.627 54.000 0.097 0.000 0.829 485 D CB -0.481 40.414 40.800 0.158 0.000 0.961 485 D HN 0.204 nan 8.370 nan 0.000 0.460 486 L N 0.552 121.823 121.223 0.080 0.000 2.017 486 L HA -0.185 4.155 4.340 0.000 0.000 0.208 486 L C 2.000 178.829 176.870 -0.068 0.000 1.073 486 L CA 1.982 56.829 54.840 0.013 0.000 0.745 486 L CB -0.663 41.401 42.059 0.009 0.000 0.894 486 L HN 0.047 nan 8.230 nan 0.000 0.432 487 H N -0.914 118.171 119.070 0.025 0.000 2.395 487 H HA 0.095 4.651 4.556 0.000 0.000 0.299 487 H C 2.129 177.357 175.328 -0.166 0.000 1.070 487 H CA 1.314 57.402 56.048 0.068 0.000 1.356 487 H CB -0.317 29.618 29.762 0.288 0.000 1.401 487 H HN 0.491 nan 8.280 nan 0.000 0.524 488 A N 0.280 122.962 122.820 -0.230 0.000 1.929 488 A HA -0.138 4.182 4.320 0.000 0.000 0.216 488 A C 1.395 178.517 177.584 -0.771 0.000 1.176 488 A CA 1.532 53.085 52.037 -0.806 0.000 0.628 488 A CB -0.137 18.429 19.000 -0.723 0.000 0.816 488 A HN 0.468 nan 8.150 nan 0.000 0.444 489 H N -2.079 116.901 119.070 -0.150 0.000 2.750 489 H HA 0.220 4.776 4.556 0.000 0.000 0.263 489 H C 1.666 176.935 175.328 -0.099 0.000 0.964 489 H CA 1.059 57.038 56.048 -0.116 0.000 1.205 489 H CB 0.468 30.190 29.762 -0.067 0.000 1.454 489 H HN 0.537 nan 8.280 nan 0.000 0.503 490 K N 0.807 121.184 120.400 -0.038 0.000 2.363 490 K HA 0.140 4.460 4.320 0.000 0.000 0.215 490 K C 1.857 178.406 176.600 -0.084 0.000 1.179 490 K CA 0.022 56.279 56.287 -0.049 0.000 0.856 490 K CB 0.378 32.852 32.500 -0.043 0.000 1.371 490 K HN -0.008 nan 8.250 nan 0.000 0.455 491 L N 1.023 122.169 121.223 -0.129 0.000 2.056 491 L HA 0.006 4.346 4.340 0.000 0.000 0.207 491 L C 0.538 177.378 176.870 -0.051 0.000 1.078 491 L CA 0.959 55.723 54.840 -0.126 0.000 0.749 491 L CB -0.409 41.505 42.059 -0.242 0.000 0.901 491 L HN 0.277 nan 8.230 nan 0.000 0.433 492 R N -0.602 119.846 120.500 -0.087 0.000 3.336 492 R HA -0.129 4.211 4.340 0.000 0.000 0.260 492 R C -0.706 175.659 176.300 0.108 0.000 1.032 492 R CA -0.130 55.918 56.100 -0.086 0.000 0.693 492 R CB -2.117 28.140 30.300 -0.072 0.000 1.134 492 R HN 0.078 nan 8.270 nan 0.000 0.433 493 V N 1.190 121.173 119.914 0.116 0.000 2.521 493 V HA -0.004 4.116 4.120 0.000 0.000 0.286 493 V C 1.203 177.433 176.094 0.227 0.000 1.034 493 V CA -0.150 62.061 62.300 -0.147 0.000 1.045 493 V CB 1.117 32.720 31.823 -0.366 0.000 0.974 493 V HN 0.234 nan 8.190 nan 0.000 0.480 494 D N 6.635 127.163 120.400 0.214 0.000 2.488 494 D HA 0.018 4.658 4.640 0.000 0.000 0.238 494 D C -1.506 174.924 176.300 0.216 0.000 1.138 494 D CA -1.108 53.052 54.000 0.266 0.000 0.873 494 D CB 1.827 42.773 40.800 0.245 0.000 1.183 494 D HN 0.263 nan 8.370 nan 0.000 0.458 495 P HA -0.199 nan 4.420 nan 0.000 0.217 495 P C 1.538 178.934 177.300 0.160 0.000 1.148 495 P CA 1.214 64.379 63.100 0.108 0.000 0.834 495 P CB 0.035 31.671 31.700 -0.106 0.000 0.783 496 V N -2.392 117.571 119.914 0.081 0.000 2.568 496 V HA -0.243 3.877 4.120 0.000 0.000 0.253 496 V C 1.781 177.874 176.094 -0.002 0.000 1.072 496 V CA 1.993 64.311 62.300 0.031 0.000 1.084 496 V CB -1.499 30.333 31.823 0.014 0.000 0.676 496 V HN 0.116 nan 8.190 nan 0.000 0.469 497 N N 0.236 118.922 118.700 -0.023 0.000 2.381 497 N HA -0.059 4.681 4.740 0.000 0.000 0.182 497 N C 1.596 176.967 175.510 -0.233 0.000 1.025 497 N CA 1.774 54.733 53.050 -0.151 0.000 0.888 497 N CB -0.351 38.004 38.487 -0.221 0.000 0.965 497 N HN 0.616 nan 8.380 nan 0.000 0.438 498 F N 1.809 121.689 119.950 -0.115 0.000 2.234 498 F HA -0.032 4.495 4.527 -0.000 0.000 0.299 498 F C 2.339 178.076 175.800 -0.105 0.000 1.087 498 F CA 0.930 58.858 58.000 -0.120 0.000 1.340 498 F CB -0.032 38.870 39.000 -0.162 0.000 1.031 498 F HN -0.079 nan 8.300 nan 0.000 0.500 499 K N 0.217 120.642 120.400 0.042 0.000 2.148 499 K HA -0.090 4.230 4.320 0.000 0.000 0.204 499 K C 1.955 178.513 176.600 -0.070 0.000 1.050 499 K CA 1.023 57.301 56.287 -0.015 0.000 0.942 499 K CB -0.265 32.205 32.500 -0.050 0.000 0.724 499 K HN 0.303 nan 8.250 nan 0.000 0.446 500 L N 0.399 121.509 121.223 -0.189 0.000 2.072 500 L HA -0.159 4.181 4.340 0.000 0.000 0.205 500 L C 2.371 179.199 176.870 -0.069 0.000 1.079 500 L CA 0.511 55.148 54.840 -0.339 0.000 0.752 500 L CB -0.443 41.273 42.059 -0.572 0.000 0.906 500 L HN 0.147 nan 8.230 nan 0.000 0.436 501 L N -0.413 120.771 121.223 -0.065 0.000 2.056 501 L HA -0.129 4.211 4.340 0.000 0.000 0.207 501 L C 2.611 179.499 176.870 0.030 0.000 1.078 501 L CA 1.671 56.494 54.840 -0.028 0.000 0.749 501 L CB -0.532 41.477 42.059 -0.083 0.000 0.901 501 L HN 0.068 nan 8.230 nan 0.000 0.433 502 S N -1.178 114.552 115.700 0.050 0.000 2.370 502 S HA -0.302 4.168 4.470 0.000 0.000 0.226 502 S C 1.954 176.629 174.600 0.125 0.000 1.033 502 S CA 1.564 59.814 58.200 0.084 0.000 1.011 502 S CB -0.669 62.577 63.200 0.077 0.000 0.852 502 S HN 0.758 nan 8.310 nan 0.000 0.457 503 H N 0.637 119.739 119.070 0.053 0.000 2.319 503 H HA -0.079 4.478 4.556 0.000 0.000 0.299 503 H C 2.099 177.485 175.328 0.097 0.000 1.092 503 H CA 1.784 57.888 56.048 0.092 0.000 1.302 503 H CB -0.796 29.024 29.762 0.098 0.000 1.373 503 H HN 0.385 nan 8.280 nan 0.000 0.497 504 C N 0.007 119.300 119.300 -0.012 0.000 2.432 504 C HA -0.035 4.425 4.460 0.000 0.000 0.280 504 C C 2.756 177.696 174.990 -0.083 0.000 1.353 504 C CA 0.414 59.383 59.018 -0.082 0.000 1.766 504 C CB -1.098 26.662 27.740 0.033 0.000 1.924 504 C HN 0.532 nan 8.230 nan 0.000 0.509 505 L N 0.067 121.282 121.223 -0.013 0.000 2.072 505 L HA -0.009 4.331 4.340 0.000 0.000 0.205 505 L C 2.289 179.159 176.870 0.000 0.000 1.079 505 L CA 1.604 56.467 54.840 0.037 0.000 0.752 505 L CB -1.314 40.812 42.059 0.112 0.000 0.906 505 L HN 0.165 nan 8.230 nan 0.000 0.436 506 L N -1.198 120.021 121.223 -0.007 0.000 2.046 506 L HA -0.169 4.171 4.340 0.000 0.000 0.208 506 L C 2.540 179.236 176.870 -0.290 0.000 1.077 506 L CA 1.389 56.209 54.840 -0.033 0.000 0.747 506 L CB -0.818 41.298 42.059 0.095 0.000 0.896 506 L HN 0.031 nan 8.230 nan 0.000 0.432 507 V N -1.193 118.534 119.914 -0.312 0.000 2.407 507 V HA -0.289 3.831 4.120 0.000 0.000 0.248 507 V C 2.391 178.293 176.094 -0.321 0.000 1.055 507 V CA 2.066 64.156 62.300 -0.350 0.000 1.049 507 V CB -0.901 30.718 31.823 -0.339 0.000 0.662 507 V HN 0.492 nan 8.190 nan 0.000 0.455 508 T N 0.337 114.751 114.554 -0.233 0.000 2.777 508 T HA -0.068 4.282 4.350 0.000 0.000 0.266 508 T C 1.880 176.413 174.700 -0.278 0.000 1.040 508 T CA 1.339 63.326 62.100 -0.188 0.000 1.141 508 T CB -0.227 68.568 68.868 -0.122 0.000 0.868 508 T HN 0.299 nan 8.240 nan 0.000 0.444 509 L N 0.761 121.795 121.223 -0.315 0.000 2.056 509 L HA -0.049 4.291 4.340 0.000 0.000 0.207 509 L C 3.086 179.629 176.870 -0.544 0.000 1.078 509 L CA 1.158 55.795 54.840 -0.338 0.000 0.749 509 L CB -0.727 41.260 42.059 -0.119 0.000 0.901 509 L HN 0.242 nan 8.230 nan 0.000 0.433 510 A N 0.224 122.464 122.820 -0.967 0.000 1.902 510 A HA -0.172 4.149 4.320 0.000 0.000 0.217 510 A C 2.472 179.750 177.584 -0.510 0.000 1.181 510 A CA 1.746 53.110 52.037 -1.121 0.000 0.623 510 A CB -0.639 17.663 19.000 -1.163 0.000 0.818 510 A HN 0.404 nan 8.150 nan 0.000 0.443 511 A N -2.045 120.521 122.820 -0.423 0.000 2.121 511 A HA -0.092 4.228 4.320 0.000 0.000 0.218 511 A C 1.898 179.180 177.584 -0.503 0.000 1.154 511 A CA 1.382 53.182 52.037 -0.396 0.000 0.679 511 A CB -0.592 18.178 19.000 -0.382 0.000 0.795 511 A HN 0.704 nan 8.150 nan 0.000 0.458 512 H N -1.719 117.126 119.070 -0.375 0.000 2.788 512 H HA 0.301 4.857 4.556 0.000 0.000 0.262 512 H C -0.137 175.071 175.328 -0.200 0.000 0.968 512 H CA 0.253 56.096 56.048 -0.342 0.000 1.218 512 H CB 0.442 29.803 29.762 -0.668 0.000 1.443 512 H HN 0.312 nan 8.280 nan 0.000 0.478 513 L N 3.691 124.872 121.223 -0.070 0.000 2.709 513 L HA 0.206 4.546 4.340 0.000 0.000 0.236 513 L C -1.555 175.332 176.870 0.029 0.000 1.266 513 L CA -1.382 53.464 54.840 0.010 0.000 0.987 513 L CB 1.215 43.311 42.059 0.062 0.000 1.306 513 L HN -0.036 nan 8.230 nan 0.000 0.467 514 P HA -0.234 nan 4.420 nan 0.000 0.215 514 P C 1.366 178.706 177.300 0.067 0.000 1.153 514 P CA 1.603 64.717 63.100 0.023 0.000 0.853 514 P CB 0.531 32.224 31.700 -0.011 0.000 0.788 515 A N -0.191 122.661 122.820 0.054 0.000 1.970 515 A HA -0.115 4.205 4.320 0.000 0.000 0.216 515 A C 2.081 179.708 177.584 0.072 0.000 1.170 515 A CA 1.366 53.435 52.037 0.055 0.000 0.645 515 A CB -0.869 18.154 19.000 0.038 0.000 0.816 515 A HN 0.112 nan 8.150 nan 0.000 0.447 516 E N -1.210 119.047 120.200 0.096 0.000 2.170 516 E HA 0.068 4.418 4.350 0.000 0.000 0.191 516 E C 0.315 177.002 176.600 0.145 0.000 0.981 516 E CA 0.145 56.609 56.400 0.107 0.000 0.830 516 E CB -0.181 29.586 29.700 0.111 0.000 0.775 516 E HN 0.507 nan 8.360 nan 0.000 0.470 517 F N 2.752 122.710 119.950 0.014 0.000 2.651 517 F HA 0.052 4.579 4.527 0.000 0.000 0.369 517 F C 0.409 176.230 175.800 0.035 0.000 1.187 517 F CA -0.258 57.751 58.000 0.014 0.000 1.335 517 F CB -0.827 38.154 39.000 -0.031 0.000 1.707 517 F HN -0.177 nan 8.300 nan 0.000 0.637 518 T N 0.300 114.803 114.554 -0.084 0.000 2.788 518 T HA 0.243 4.593 4.350 0.000 0.000 0.287 518 T C -1.486 173.115 174.700 -0.166 0.000 1.007 518 T CA -1.559 60.496 62.100 -0.076 0.000 1.005 518 T CB 1.126 69.973 68.868 -0.035 0.000 1.012 518 T HN 0.059 nan 8.240 nan 0.000 0.530 519 P HA -0.051 nan 4.420 nan 0.000 0.215 519 P C 1.678 178.908 177.300 -0.116 0.000 1.153 519 P CA 1.587 64.634 63.100 -0.088 0.000 0.853 519 P CB -0.341 31.330 31.700 -0.048 0.000 0.788 520 A N -0.803 121.966 122.820 -0.085 0.000 1.902 520 A HA -0.147 4.173 4.320 0.000 0.000 0.217 520 A C 2.320 179.861 177.584 -0.071 0.000 1.181 520 A CA 1.723 53.719 52.037 -0.068 0.000 0.623 520 A CB -1.627 17.348 19.000 -0.043 0.000 0.818 520 A HN 0.037 nan 8.150 nan 0.000 0.443 521 V N -0.549 119.309 119.914 -0.094 0.000 2.427 521 V HA -0.267 3.853 4.120 0.000 0.000 0.248 521 V C 2.381 178.409 176.094 -0.110 0.000 1.051 521 V CA 2.151 64.404 62.300 -0.078 0.000 1.048 521 V CB -1.034 30.755 31.823 -0.057 0.000 0.666 521 V HN 0.854 nan 8.190 nan 0.000 0.456 522 H N 0.270 119.053 119.070 -0.478 0.000 2.319 522 H HA -0.196 4.360 4.556 0.000 0.000 0.299 522 H C 2.253 177.490 175.328 -0.152 0.000 1.092 522 H CA 1.470 57.183 56.048 -0.559 0.000 1.302 522 H CB 0.123 29.428 29.762 -0.762 0.000 1.373 522 H HN 0.423 nan 8.280 nan 0.000 0.497 523 A N 0.079 122.853 122.820 -0.078 0.000 1.902 523 A HA -0.153 4.167 4.320 0.000 0.000 0.217 523 A C 2.595 180.187 177.584 0.014 0.000 1.181 523 A CA 1.688 53.679 52.037 -0.077 0.000 0.623 523 A CB -0.716 18.225 19.000 -0.099 0.000 0.818 523 A HN 0.487 nan 8.150 nan 0.000 0.443 524 S N -0.089 115.624 115.700 0.022 0.000 2.368 524 S HA -0.082 4.388 4.470 0.000 0.000 0.225 524 S C 1.829 176.503 174.600 0.123 0.000 1.030 524 S CA 1.425 59.656 58.200 0.053 0.000 0.999 524 S CB -0.456 62.759 63.200 0.025 0.000 0.844 524 S HN 0.494 nan 8.310 nan 0.000 0.459 525 L N 1.105 122.421 121.223 0.155 0.000 2.083 525 L HA -0.155 4.185 4.340 0.000 0.000 0.209 525 L C 2.371 179.407 176.870 0.277 0.000 1.083 525 L CA 1.318 56.310 54.840 0.253 0.000 0.752 525 L CB -0.523 41.718 42.059 0.304 0.000 0.899 525 L HN 0.238 nan 8.230 nan 0.000 0.433 526 D N 0.150 120.689 120.400 0.231 0.000 2.117 526 D HA -0.175 4.465 4.640 0.000 0.000 0.197 526 D C 2.180 178.552 176.300 0.121 0.000 0.987 526 D CA 1.259 55.372 54.000 0.189 0.000 0.829 526 D CB 0.165 41.068 40.800 0.172 0.000 0.961 526 D HN 0.106 nan 8.370 nan 0.000 0.460 527 K N -0.776 119.687 120.400 0.105 0.000 2.057 527 K HA -0.142 4.178 4.320 0.000 0.000 0.207 527 K C 2.086 178.739 176.600 0.089 0.000 1.049 527 K CA 0.923 57.253 56.287 0.072 0.000 0.931 527 K CB -0.352 32.187 32.500 0.065 0.000 0.714 527 K HN 0.184 nan 8.250 nan 0.000 0.440 528 F N 1.986 121.934 119.950 -0.003 0.000 2.095 528 F HA -0.175 4.352 4.527 -0.000 0.000 0.298 528 F C 1.728 177.506 175.800 -0.038 0.000 1.104 528 F CA 1.382 59.365 58.000 -0.028 0.000 1.232 528 F CB -0.300 38.681 39.000 -0.032 0.000 0.987 528 F HN -0.111 nan 8.300 nan 0.000 0.475 529 L N -0.073 121.080 121.223 -0.117 0.000 2.131 529 L HA -0.171 4.169 4.340 0.000 0.000 0.210 529 L C 2.754 179.514 176.870 -0.183 0.000 1.092 529 L CA 1.067 55.785 54.840 -0.203 0.000 0.759 529 L CB -1.207 40.855 42.059 0.006 0.000 0.903 529 L HN 0.276 nan 8.230 nan 0.000 0.435 530 A N -0.674 122.083 122.820 -0.105 0.000 1.930 530 A HA -0.140 4.180 4.320 0.000 0.000 0.217 530 A C 2.504 179.988 177.584 -0.166 0.000 1.175 530 A CA 1.793 53.767 52.037 -0.106 0.000 0.627 530 A CB -0.411 18.555 19.000 -0.057 0.000 0.815 530 A HN 0.362 nan 8.150 nan 0.000 0.443 531 S N -0.333 115.254 115.700 -0.189 0.000 2.368 531 S HA -0.112 4.359 4.470 0.000 0.000 0.224 531 S C 1.885 176.318 174.600 -0.278 0.000 1.029 531 S CA 1.336 59.417 58.200 -0.198 0.000 0.988 531 S CB -0.449 62.660 63.200 -0.152 0.000 0.838 531 S HN 0.329 nan 8.310 nan 0.000 0.462 532 V N 1.912 121.574 119.914 -0.420 0.000 2.295 532 V HA -0.175 3.945 4.120 0.000 0.000 0.246 532 V C 2.451 178.344 176.094 -0.336 0.000 1.049 532 V CA 1.938 63.990 62.300 -0.413 0.000 1.024 532 V CB -0.935 30.558 31.823 -0.551 0.000 0.648 532 V HN 0.433 nan 8.190 nan 0.000 0.447 533 S N -0.423 115.090 115.700 -0.311 0.000 2.370 533 S HA -0.219 4.251 4.470 0.000 0.000 0.226 533 S C 2.064 176.363 174.600 -0.502 0.000 1.033 533 S CA 1.983 59.943 58.200 -0.399 0.000 1.011 533 S CB -0.449 62.617 63.200 -0.224 0.000 0.852 533 S HN 0.693 nan 8.310 nan 0.000 0.457 534 T N 2.059 116.411 114.554 -0.338 0.000 2.746 534 T HA -0.057 4.293 4.350 0.000 0.000 0.267 534 T C 1.951 176.476 174.700 -0.291 0.000 1.039 534 T CA 1.235 63.158 62.100 -0.294 0.000 1.142 534 T CB -0.411 68.338 68.868 -0.198 0.000 0.866 534 T HN 0.194 nan 8.240 nan 0.000 0.444 535 V N 1.649 121.407 119.914 -0.259 0.000 2.295 535 V HA -0.100 4.020 4.120 0.000 0.000 0.246 535 V C 2.453 178.403 176.094 -0.240 0.000 1.049 535 V CA 1.448 63.624 62.300 -0.207 0.000 1.024 535 V CB -0.681 31.040 31.823 -0.170 0.000 0.648 535 V HN 0.458 nan 8.190 nan 0.000 0.447 536 L N 0.704 121.717 121.223 -0.351 0.000 2.353 536 L HA -0.110 4.230 4.340 0.000 0.000 0.220 536 L C 2.143 178.761 176.870 -0.420 0.000 1.133 536 L CA 1.815 56.425 54.840 -0.383 0.000 0.798 536 L CB -0.774 40.974 42.059 -0.519 0.000 0.922 536 L HN 0.611 nan 8.230 nan 0.000 0.445 537 T N -5.837 108.369 114.554 -0.581 0.000 3.085 537 T HA 0.047 4.397 4.350 0.000 0.000 0.264 537 T C 1.680 176.193 174.700 -0.311 0.000 1.019 537 T CA 0.359 62.035 62.100 -0.707 0.000 0.910 537 T CB 0.197 68.428 68.868 -1.061 0.000 1.059 537 T HN 0.280 nan 8.240 nan 0.000 0.542 538 S N 1.879 117.469 115.700 -0.183 0.000 2.442 538 S HA -0.000 4.470 4.470 0.000 0.000 0.236 538 S C 1.580 176.177 174.600 -0.005 0.000 1.007 538 S CA 0.242 58.386 58.200 -0.093 0.000 0.965 538 S CB -0.327 62.821 63.200 -0.087 0.000 0.773 538 S HN 0.305 nan 8.310 nan 0.000 0.504 539 K N 0.138 120.570 120.400 0.054 0.000 2.373 539 K HA 0.288 4.608 4.320 0.000 0.000 0.202 539 K C 0.641 177.291 176.600 0.084 0.000 1.025 539 K CA -0.147 56.182 56.287 0.070 0.000 1.115 539 K CB -0.424 32.100 32.500 0.040 0.000 0.858 539 K HN 0.530 nan 8.250 nan 0.000 0.525 540 Y N 2.050 122.287 120.300 -0.105 0.000 2.207 540 Y HA -0.273 4.277 4.550 0.000 0.000 0.287 540 Y C 1.319 177.208 175.900 -0.017 0.000 1.156 540 Y CA 0.927 58.977 58.100 -0.084 0.000 1.182 540 Y CB 0.302 38.723 38.460 -0.066 0.000 0.979 540 Y HN 0.164 nan 8.280 nan 0.000 0.521 541 R N 0.000 120.584 120.500 0.140 0.000 2.786 541 R HA 0.000 4.340 4.340 0.000 0.000 0.208 541 R CA 0.000 56.157 56.100 0.095 0.000 0.921 541 R CB 0.000 30.350 30.300 0.084 0.000 0.687 541 R HN 0.000 nan 8.270 nan 0.000 0.535