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 1iv1_1_D DATA FIRST_RESID 402 DATA SEQUENCE RIGYGEDSHR LEEGRPLYLC GLLIPSPVGA LAHSDGDAAL HALTDALLSA DATA SEQUENCE YGLGDIGLLF PDTDPRWRGE RSEVFLREAL RLVEARGAKL LQASLVLTLD DATA SEQUENCE RPKLGPHRKA LVDSLSRLLR LPQDRIGLTF KTSEGLAPSH VQARAVVLLD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 402 R HA 0.000 nan 4.340 nan 0.000 0.208 402 R C 0.000 176.273 176.300 -0.044 0.000 0.893 402 R CA 0.000 56.046 56.100 -0.091 0.000 0.921 402 R CB 0.000 30.190 30.300 -0.184 0.000 0.687 403 I N 0.132 120.676 120.570 -0.043 0.000 2.785 403 I HA 0.812 4.982 4.170 -0.000 0.000 0.302 403 I C -0.694 175.433 176.117 0.017 0.000 1.069 403 I CA -0.530 60.772 61.300 0.002 0.000 1.045 403 I CB 2.506 40.511 38.000 0.009 0.000 1.236 403 I HN 0.714 nan 8.210 nan 0.000 0.429 404 G N 4.184 113.021 108.800 0.061 0.000 2.620 404 G HA2 0.549 4.509 3.960 -0.000 0.000 0.301 404 G HA3 0.549 4.509 3.960 -0.000 0.000 0.301 404 G C -2.497 172.495 174.900 0.154 0.000 1.347 404 G CA -0.365 44.788 45.100 0.087 0.000 0.971 404 G HN 0.547 nan 8.290 nan 0.000 0.488 405 Y N 0.591 120.899 120.300 0.013 0.000 2.421 405 Y HA 0.687 5.237 4.550 -0.000 0.000 0.339 405 Y C 0.062 175.973 175.900 0.018 0.000 0.996 405 Y CA -0.537 57.571 58.100 0.014 0.000 1.046 405 Y CB 2.182 40.645 38.460 0.005 0.000 1.226 405 Y HN 0.883 nan 8.280 nan 0.000 0.445 406 G N 4.031 112.460 108.800 -0.617 0.000 2.672 406 G HA2 0.668 4.627 3.960 -0.000 0.000 0.292 406 G HA3 0.668 4.627 3.960 -0.000 0.000 0.292 406 G C -1.863 172.730 174.900 -0.511 0.000 1.375 406 G CA -0.970 43.877 45.100 -0.422 0.000 0.890 406 G HN 0.567 nan 8.290 nan 0.000 0.476 407 E N -0.548 119.492 120.200 -0.266 0.000 2.408 407 E HA 0.540 4.890 4.350 -0.000 0.000 0.275 407 E C -1.898 174.660 176.600 -0.071 0.000 0.935 407 E CA -0.798 55.498 56.400 -0.173 0.000 0.775 407 E CB 3.153 32.776 29.700 -0.128 0.000 1.277 407 E HN 0.424 nan 8.360 nan 0.000 0.455 408 D N 0.242 120.621 120.400 -0.035 0.000 2.654 408 D HA 0.477 5.117 4.640 -0.000 0.000 0.231 408 D C -1.744 174.531 176.300 -0.041 0.000 1.239 408 D CA -0.282 53.705 54.000 -0.023 0.000 0.790 408 D CB 1.911 42.767 40.800 0.093 0.000 1.480 408 D HN 0.411 nan 8.370 nan 0.000 0.442 409 S N 1.131 116.744 115.700 -0.146 0.000 2.579 409 S HA 0.823 5.293 4.470 -0.000 0.000 0.272 409 S C -1.487 172.976 174.600 -0.229 0.000 1.141 409 S CA -0.664 57.495 58.200 -0.067 0.000 0.843 409 S CB 1.676 64.858 63.200 -0.031 0.000 1.122 409 S HN 0.545 nan 8.310 nan 0.000 0.468 410 H N -0.463 118.717 119.070 0.185 0.000 3.012 410 H HA 0.557 5.113 4.556 -0.000 0.000 0.367 410 H C -0.561 174.851 175.328 0.139 0.000 1.211 410 H CA -0.743 55.404 56.048 0.166 0.000 1.139 410 H CB 1.278 31.098 29.762 0.096 0.000 1.838 410 H HN 0.627 nan 8.280 nan 0.000 0.550 411 R N 1.425 121.994 120.500 0.114 0.000 2.594 411 R HA 0.286 4.626 4.340 -0.000 0.000 0.272 411 R C -0.755 175.466 176.300 -0.131 0.000 1.074 411 R CA -0.282 55.636 56.100 -0.304 0.000 1.105 411 R CB 0.494 30.649 30.300 -0.242 0.000 1.008 411 R HN 0.453 nan 8.270 nan 0.000 0.472 412 L N 2.323 123.437 121.223 -0.181 0.000 2.331 412 L HA 0.439 4.779 4.340 -0.000 0.000 0.275 412 L C -0.321 176.504 176.870 -0.075 0.000 1.022 412 L CA -0.394 54.398 54.840 -0.079 0.000 0.812 412 L CB 1.814 43.840 42.059 -0.055 0.000 1.257 412 L HN 0.582 nan 8.230 nan 0.000 0.435 413 E N 0.759 120.930 120.200 -0.049 0.000 2.331 413 E HA 0.302 4.652 4.350 -0.000 0.000 0.275 413 E C -1.327 175.252 176.600 -0.035 0.000 0.895 413 E CA -0.640 55.736 56.400 -0.040 0.000 0.753 413 E CB 2.055 31.736 29.700 -0.031 0.000 1.216 413 E HN 0.435 nan 8.360 nan 0.000 0.434 414 E N 0.567 120.749 120.200 -0.031 0.000 2.408 414 E HA 0.312 4.662 4.350 -0.000 0.000 0.259 414 E C 0.532 177.116 176.600 -0.028 0.000 1.110 414 E CA 0.723 57.105 56.400 -0.029 0.000 0.929 414 E CB 0.437 30.123 29.700 -0.024 0.000 0.971 414 E HN 0.783 nan 8.360 nan 0.000 0.438 415 G N 1.497 110.279 108.800 -0.030 0.000 2.203 415 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.263 415 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.263 415 G C -0.024 174.859 174.900 -0.028 0.000 1.012 415 G CA 0.173 45.257 45.100 -0.028 0.000 0.749 415 G HN 0.219 nan 8.290 nan 0.000 0.512 416 R N -0.294 120.185 120.500 -0.036 0.000 2.787 416 R HA 0.569 4.909 4.340 -0.000 0.000 0.271 416 R C -2.721 173.546 176.300 -0.055 0.000 0.993 416 R CA -2.188 53.893 56.100 -0.031 0.000 0.993 416 R CB 1.578 31.863 30.300 -0.026 0.000 1.155 416 R HN 0.104 nan 8.270 nan 0.000 0.486 417 P HA 0.188 nan 4.420 nan 0.000 0.292 417 P C -0.683 176.523 177.300 -0.157 0.000 1.326 417 P CA -0.632 62.398 63.100 -0.117 0.000 0.787 417 P CB 0.758 32.486 31.700 0.047 0.000 0.903 418 L N 6.038 127.076 121.223 -0.307 0.000 2.260 418 L HA 0.344 4.684 4.340 -0.000 0.000 0.289 418 L C -0.996 175.609 176.870 -0.441 0.000 1.057 418 L CA -0.484 54.204 54.840 -0.254 0.000 0.811 418 L CB -0.384 41.548 42.059 -0.212 0.000 1.184 418 L HN 0.240 nan 8.230 nan 0.000 0.429 419 Y N 5.671 125.894 120.300 -0.127 0.000 2.341 419 Y HA 0.628 5.178 4.550 -0.000 0.000 0.337 419 Y C -0.354 175.473 175.900 -0.121 0.000 1.014 419 Y CA -0.652 57.373 58.100 -0.124 0.000 1.111 419 Y CB 1.436 39.821 38.460 -0.124 0.000 1.194 419 Y HN 0.369 nan 8.280 nan 0.000 0.462 420 L N 3.008 124.230 121.223 -0.001 0.000 2.439 420 L HA 0.313 4.653 4.340 -0.000 0.000 0.270 420 L C -0.417 176.463 176.870 0.017 0.000 0.972 420 L CA -0.875 53.961 54.840 -0.007 0.000 0.836 420 L CB 1.844 43.877 42.059 -0.042 0.000 1.255 420 L HN 0.978 nan 8.230 nan 0.000 0.404 421 C N 2.710 122.027 119.300 0.029 0.000 4.356 421 C HA -0.151 4.309 4.460 -0.000 0.000 0.296 421 C C 1.472 176.479 174.990 0.029 0.000 1.424 421 C CA 0.631 59.672 59.018 0.038 0.000 2.000 421 C CB -2.451 25.326 27.740 0.062 0.000 1.262 421 C HN 1.358 nan 8.230 nan 0.000 0.789 422 G N -1.269 107.546 108.800 0.026 0.000 2.143 422 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.249 422 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.249 422 G C -0.211 174.725 174.900 0.061 0.000 0.981 422 G CA 0.476 45.592 45.100 0.027 0.000 0.665 422 G HN 0.829 nan 8.290 nan 0.000 0.528 423 L N 0.131 121.388 121.223 0.056 0.000 2.342 423 L HA 0.624 4.964 4.340 -0.000 0.000 0.271 423 L C 0.558 177.401 176.870 -0.045 0.000 1.008 423 L CA -1.289 53.566 54.840 0.025 0.000 0.818 423 L CB 1.814 43.862 42.059 -0.018 0.000 1.296 423 L HN -0.009 nan 8.230 nan 0.000 0.427 424 L N 3.980 125.128 121.223 -0.125 0.000 2.361 424 L HA 0.342 4.681 4.340 -0.000 0.000 0.278 424 L C -0.627 176.038 176.870 -0.343 0.000 1.113 424 L CA 0.137 54.729 54.840 -0.413 0.000 0.849 424 L CB 0.671 42.534 42.059 -0.327 0.000 1.155 424 L HN 0.423 nan 8.230 nan 0.000 0.452 425 I N 6.891 127.212 120.570 -0.415 0.000 2.474 425 I HA 0.389 4.559 4.170 -0.000 0.000 0.294 425 I C -2.145 173.772 176.117 -0.333 0.000 1.005 425 I CA -2.595 58.438 61.300 -0.444 0.000 1.113 425 I CB 1.701 39.401 38.000 -0.500 0.000 1.289 425 I HN 0.382 nan 8.210 nan 0.000 0.436 426 P HA 0.258 nan 4.420 nan 0.000 0.276 426 P C -0.768 176.469 177.300 -0.105 0.000 1.264 426 P CA 0.035 63.060 63.100 -0.126 0.000 0.769 426 P CB 0.508 32.196 31.700 -0.019 0.000 0.840 427 S N 2.913 118.552 115.700 -0.102 0.000 2.565 427 S HA 0.526 4.996 4.470 -0.000 0.000 0.269 427 S C -2.223 172.337 174.600 -0.067 0.000 1.153 427 S CA -1.090 57.060 58.200 -0.083 0.000 0.835 427 S CB 1.186 64.324 63.200 -0.103 0.000 1.122 427 S HN 0.148 nan 8.310 nan 0.000 0.462 428 P HA 0.062 nan 4.420 nan 0.000 0.222 428 P C 0.460 177.732 177.300 -0.047 0.000 1.147 428 P CA 1.059 64.134 63.100 -0.042 0.000 0.790 428 P CB -0.338 31.342 31.700 -0.032 0.000 0.780 429 V N -4.139 115.742 119.914 -0.055 0.000 2.789 429 V HA 0.938 5.058 4.120 -0.000 0.000 0.311 429 V C -0.198 175.855 176.094 -0.068 0.000 1.073 429 V CA -0.624 61.644 62.300 -0.054 0.000 0.921 429 V CB 1.726 33.522 31.823 -0.045 0.000 1.009 429 V HN 0.119 nan 8.190 nan 0.000 0.426 430 G N 1.287 110.051 108.800 -0.060 0.000 3.042 430 G HA2 0.824 4.784 3.960 -0.000 0.000 0.278 430 G HA3 0.824 4.784 3.960 -0.000 0.000 0.278 430 G C -0.418 174.461 174.900 -0.034 0.000 1.371 430 G CA -0.546 44.518 45.100 -0.060 0.000 1.009 430 G HN 1.551 nan 8.290 nan 0.000 0.523 431 A N -0.571 122.233 122.820 -0.027 0.000 2.388 431 A HA 0.527 4.847 4.320 -0.000 0.000 0.257 431 A C -0.012 177.564 177.584 -0.013 0.000 1.095 431 A CA -0.379 51.638 52.037 -0.034 0.000 0.791 431 A CB 0.625 19.532 19.000 -0.154 0.000 1.029 431 A HN 1.193 nan 8.150 nan 0.000 0.489 432 L N 2.923 124.158 121.223 0.020 0.000 2.358 432 L HA 0.626 4.966 4.340 -0.000 0.000 0.274 432 L C 0.096 177.032 176.870 0.110 0.000 1.136 432 L CA 0.422 55.286 54.840 0.041 0.000 0.970 432 L CB -0.287 41.791 42.059 0.032 0.000 1.314 432 L HN 0.824 nan 8.230 nan 0.000 0.427 433 A N 2.035 124.907 122.820 0.087 0.000 2.593 433 A HA 0.473 4.793 4.320 -0.000 0.000 0.290 433 A C -0.213 177.465 177.584 0.156 0.000 1.126 433 A CA -0.604 51.550 52.037 0.195 0.000 0.695 433 A CB 0.794 19.856 19.000 0.104 0.000 1.290 433 A HN 0.659 nan 8.150 nan 0.000 0.414 434 H N 0.213 119.341 119.070 0.096 0.000 2.529 434 H HA 0.118 4.674 4.556 -0.000 0.000 0.277 434 H C 1.432 176.813 175.328 0.088 0.000 0.999 434 H CA 1.292 57.390 56.048 0.083 0.000 1.256 434 H CB 0.147 29.961 29.762 0.086 0.000 1.402 434 H HN 0.647 nan 8.280 nan 0.000 0.566 435 S N -0.463 115.362 115.700 0.208 0.000 2.721 435 S HA 0.122 4.592 4.470 -0.000 0.000 0.296 435 S C 0.822 175.428 174.600 0.011 0.000 1.093 435 S CA -0.244 58.056 58.200 0.168 0.000 0.959 435 S CB 0.880 64.281 63.200 0.334 0.000 1.301 435 S HN 0.274 nan 8.310 nan 0.000 0.550 436 D N -1.103 119.249 120.400 -0.081 0.000 2.340 436 D HA 0.262 4.902 4.640 -0.000 0.000 0.220 436 D C 1.245 177.439 176.300 -0.176 0.000 1.039 436 D CA 0.446 54.301 54.000 -0.241 0.000 0.866 436 D CB -0.903 39.520 40.800 -0.628 0.000 0.913 436 D HN 1.110 nan 8.370 nan 0.000 0.523 437 G N 0.884 109.496 108.800 -0.313 0.000 2.249 437 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.273 437 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.273 437 G C -0.148 174.372 174.900 -0.634 0.000 1.036 437 G CA 0.157 44.727 45.100 -0.882 0.000 0.824 437 G HN 0.486 nan 8.290 nan 0.000 0.504 438 D N 0.555 120.649 120.400 -0.510 0.000 2.489 438 D HA 0.462 5.102 4.640 -0.000 0.000 0.237 438 D C 1.724 177.799 176.300 -0.375 0.000 1.212 438 D CA 0.597 54.400 54.000 -0.328 0.000 1.058 438 D CB 0.101 40.772 40.800 -0.215 0.000 1.098 438 D HN 0.444 nan 8.370 nan 0.000 0.509 439 A N 3.685 126.449 122.820 -0.093 0.000 1.917 439 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 439 A C 2.209 179.821 177.584 0.045 0.000 1.182 439 A CA 1.938 54.020 52.037 0.075 0.000 0.633 439 A CB -0.426 18.671 19.000 0.163 0.000 0.819 439 A HN 0.580 nan 8.150 nan 0.000 0.448 440 A N -0.255 122.582 122.820 0.027 0.000 1.865 440 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 440 A C 2.188 179.803 177.584 0.052 0.000 1.191 440 A CA 1.592 53.656 52.037 0.045 0.000 0.623 440 A CB -0.659 18.373 19.000 0.054 0.000 0.826 440 A HN 0.481 nan 8.150 nan 0.000 0.444 441 L N -1.504 119.741 121.223 0.037 0.000 2.083 441 L HA -0.204 4.136 4.340 -0.000 0.000 0.209 441 L C 2.569 179.562 176.870 0.205 0.000 1.083 441 L CA 1.614 56.506 54.840 0.087 0.000 0.752 441 L CB -0.907 41.189 42.059 0.061 0.000 0.899 441 L HN 0.580 nan 8.230 nan 0.000 0.433 442 H N -0.530 118.597 119.070 0.094 0.000 2.321 442 H HA -0.128 4.427 4.556 -0.000 0.000 0.300 442 H C 2.364 177.714 175.328 0.036 0.000 1.087 442 H CA 0.799 56.901 56.048 0.088 0.000 1.319 442 H CB 0.127 29.962 29.762 0.120 0.000 1.379 442 H HN 0.381 nan 8.280 nan 0.000 0.501 443 A N 1.076 123.986 122.820 0.150 0.000 1.940 443 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 443 A C 2.397 179.987 177.584 0.009 0.000 1.176 443 A CA 1.238 53.289 52.037 0.025 0.000 0.631 443 A CB -0.749 18.240 19.000 -0.019 0.000 0.814 443 A HN 0.272 nan 8.150 nan 0.000 0.446 444 L N -0.940 120.313 121.223 0.049 0.000 2.093 444 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 444 L C 2.796 179.704 176.870 0.064 0.000 1.085 444 L CA 1.660 56.527 54.840 0.045 0.000 0.755 444 L CB -0.663 41.428 42.059 0.054 0.000 0.904 444 L HN 0.354 nan 8.230 nan 0.000 0.435 445 T N -1.103 113.507 114.554 0.095 0.000 2.708 445 T HA -0.189 4.161 4.350 -0.000 0.000 0.266 445 T C 1.452 176.202 174.700 0.083 0.000 1.037 445 T CA 1.502 63.668 62.100 0.110 0.000 1.146 445 T CB -0.219 68.738 68.868 0.148 0.000 0.865 445 T HN 0.270 nan 8.240 nan 0.000 0.435 446 D N 1.082 121.510 120.400 0.048 0.000 2.117 446 D HA 0.028 4.668 4.640 -0.000 0.000 0.198 446 D C 2.357 178.665 176.300 0.014 0.000 0.982 446 D CA 1.134 55.142 54.000 0.013 0.000 0.828 446 D CB -0.470 40.315 40.800 -0.024 0.000 0.967 446 D HN 0.373 nan 8.370 nan 0.000 0.464 447 A N 0.579 123.399 122.820 0.001 0.000 1.908 447 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 447 A C 2.400 180.021 177.584 0.063 0.000 1.181 447 A CA 1.041 53.087 52.037 0.016 0.000 0.627 447 A CB -0.811 18.186 19.000 -0.005 0.000 0.818 447 A HN 0.225 nan 8.150 nan 0.000 0.445 448 L N -0.707 120.562 121.223 0.077 0.000 2.017 448 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 448 L C 2.620 179.573 176.870 0.138 0.000 1.073 448 L CA 1.291 56.199 54.840 0.113 0.000 0.745 448 L CB -0.606 41.513 42.059 0.100 0.000 0.894 448 L HN 0.384 nan 8.230 nan 0.000 0.432 449 L N -1.190 120.094 121.223 0.101 0.000 2.012 449 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 449 L C 2.809 179.739 176.870 0.100 0.000 1.073 449 L CA 1.362 56.256 54.840 0.091 0.000 0.748 449 L CB -0.697 41.386 42.059 0.039 0.000 0.891 449 L HN 0.213 nan 8.230 nan 0.000 0.431 450 S N -0.387 115.356 115.700 0.071 0.000 2.400 450 S HA -0.180 4.290 4.470 -0.000 0.000 0.232 450 S C 2.076 176.708 174.600 0.054 0.000 1.025 450 S CA 1.182 59.416 58.200 0.056 0.000 0.993 450 S CB -0.147 63.084 63.200 0.051 0.000 0.808 450 S HN 0.461 nan 8.310 nan 0.000 0.478 451 A N -0.949 121.917 122.820 0.077 0.000 2.070 451 A HA 0.033 4.352 4.320 -0.000 0.000 0.220 451 A C 1.329 178.811 177.584 -0.169 0.000 1.159 451 A CA 1.100 53.134 52.037 -0.005 0.000 0.656 451 A CB -0.471 18.566 19.000 0.062 0.000 0.800 451 A HN 0.702 nan 8.150 nan 0.000 0.453 452 Y N -1.451 118.859 120.300 0.016 0.000 2.557 452 Y HA 0.388 4.938 4.550 -0.000 0.000 0.247 452 Y C 1.524 177.427 175.900 0.004 0.000 1.164 452 Y CA -0.042 58.065 58.100 0.011 0.000 1.218 452 Y CB 0.442 38.909 38.460 0.012 0.000 1.210 452 Y HN 0.379 nan 8.280 nan 0.000 0.529 453 G N 0.934 109.789 108.800 0.092 0.000 2.221 453 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.265 453 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.265 453 G C 0.702 175.632 174.900 0.051 0.000 1.041 453 G CA 0.660 45.791 45.100 0.051 0.000 0.807 453 G HN 0.471 nan 8.290 nan 0.000 0.502 454 L N -0.728 120.531 121.223 0.061 0.000 2.509 454 L HA 0.456 4.796 4.340 -0.000 0.000 0.222 454 L C 1.915 178.772 176.870 -0.022 0.000 1.123 454 L CA 0.997 55.853 54.840 0.026 0.000 0.856 454 L CB -0.111 41.968 42.059 0.033 0.000 0.985 454 L HN 0.996 nan 8.230 nan 0.000 0.456 455 G N 0.475 109.261 108.800 -0.023 0.000 2.253 455 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.190 455 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.190 455 G C -1.689 173.175 174.900 -0.060 0.000 1.274 455 G CA -0.078 44.990 45.100 -0.054 0.000 1.275 455 G HN 0.308 nan 8.290 nan 0.000 0.518 456 D N -1.524 118.812 120.400 -0.106 0.000 2.768 456 D HA 0.521 5.161 4.640 -0.000 0.000 0.327 456 D C 1.420 177.614 176.300 -0.177 0.000 1.302 456 D CA -0.013 53.925 54.000 -0.104 0.000 0.897 456 D CB 0.102 40.853 40.800 -0.082 0.000 1.420 456 D HN 1.293 nan 8.370 nan 0.000 0.494 457 I N -2.538 117.945 120.570 -0.146 0.000 2.546 457 I HA 0.213 4.383 4.170 -0.000 0.000 0.255 457 I C 1.847 177.798 176.117 -0.278 0.000 1.163 457 I CA 1.100 62.302 61.300 -0.164 0.000 1.457 457 I CB -0.565 37.335 38.000 -0.167 0.000 1.092 457 I HN 0.420 nan 8.210 nan 0.000 0.434 458 G N 1.960 110.627 108.800 -0.222 0.000 2.422 458 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.218 458 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.218 458 G C 1.566 176.341 174.900 -0.209 0.000 1.146 458 G CA 1.109 46.090 45.100 -0.198 0.000 0.769 458 G HN 0.396 nan 8.290 nan 0.000 0.547 459 L N 0.205 121.294 121.223 -0.223 0.000 2.049 459 L HA 0.245 4.585 4.340 -0.000 0.000 0.203 459 L C 2.610 179.296 176.870 -0.307 0.000 1.074 459 L CA 1.308 56.021 54.840 -0.211 0.000 0.749 459 L CB -0.332 41.623 42.059 -0.174 0.000 0.907 459 L HN 0.155 nan 8.230 nan 0.000 0.439 460 L N -1.758 119.142 121.223 -0.538 0.000 2.270 460 L HA 0.004 4.344 4.340 -0.000 0.000 0.210 460 L C 0.333 176.498 176.870 -1.175 0.000 1.104 460 L CA 0.516 54.850 54.840 -0.843 0.000 0.804 460 L CB -0.269 41.086 42.059 -1.172 0.000 0.937 460 L HN 0.166 nan 8.230 nan 0.000 0.450 461 F N 1.181 120.769 119.950 -0.603 0.000 2.627 461 F HA 0.347 4.874 4.527 -0.000 0.000 0.329 461 F C -2.254 173.122 175.800 -0.707 0.000 1.378 461 F CA -2.787 54.535 58.000 -1.131 0.000 1.134 461 F CB -0.034 37.992 39.000 -1.624 0.000 1.229 461 F HN -0.113 nan 8.300 nan 0.000 0.537 462 P HA 0.240 nan 4.420 nan 0.000 0.297 462 P C -0.252 177.130 177.300 0.136 0.000 1.331 462 P CA -0.327 62.742 63.100 -0.052 0.000 0.803 462 P CB 1.649 33.332 31.700 -0.027 0.000 0.929 463 D N 0.934 121.408 120.400 0.124 0.000 2.219 463 D HA -0.144 4.495 4.640 -0.000 0.000 0.205 463 D C 1.454 177.915 176.300 0.269 0.000 0.970 463 D CA 1.132 55.286 54.000 0.257 0.000 0.851 463 D CB -0.869 40.024 40.800 0.156 0.000 0.943 463 D HN 0.213 nan 8.370 nan 0.000 0.488 464 T N 0.444 115.106 114.554 0.178 0.000 2.714 464 T HA -0.224 4.126 4.350 -0.000 0.000 0.268 464 T C 0.765 175.535 174.700 0.116 0.000 1.036 464 T CA 1.372 63.547 62.100 0.124 0.000 1.148 464 T CB -0.559 68.360 68.868 0.085 0.000 0.856 464 T HN 0.335 nan 8.240 nan 0.000 0.462 465 D N 1.161 121.663 120.400 0.171 0.000 2.449 465 D HA -0.021 4.619 4.640 -0.000 0.000 0.236 465 D C -2.050 174.229 176.300 -0.036 0.000 1.149 465 D CA -1.297 52.721 54.000 0.030 0.000 0.878 465 D CB 1.239 42.012 40.800 -0.046 0.000 1.198 465 D HN 0.112 nan 8.370 nan 0.000 0.446 466 P HA 0.121 nan 4.420 nan 0.000 0.254 466 P C 0.281 177.498 177.300 -0.137 0.000 1.494 466 P CA 0.110 63.167 63.100 -0.073 0.000 0.961 466 P CB -0.030 31.634 31.700 -0.059 0.000 1.493 467 R N -1.362 118.947 120.500 -0.319 0.000 2.629 467 R HA 0.223 4.562 4.340 -0.000 0.000 0.408 467 R C -0.020 176.131 176.300 -0.248 0.000 1.057 467 R CA -0.257 55.632 56.100 -0.351 0.000 1.119 467 R CB -0.850 29.159 30.300 -0.487 0.000 1.403 467 R HN 0.164 nan 8.270 nan 0.000 0.576 468 W N 1.381 122.760 121.300 0.131 0.000 2.904 468 W HA 0.298 4.958 4.660 -0.000 0.000 0.265 468 W C 0.752 177.367 176.519 0.161 0.000 1.138 468 W CA -0.842 56.621 57.345 0.197 0.000 1.455 468 W CB 0.566 30.146 29.460 0.199 0.000 0.924 468 W HN -0.076 nan 8.180 nan 0.000 0.619 469 R N 1.684 122.370 120.500 0.311 0.000 2.486 469 R HA 0.213 4.553 4.340 -0.000 0.000 0.303 469 R C 1.052 177.448 176.300 0.161 0.000 0.958 469 R CA 1.644 57.866 56.100 0.204 0.000 1.077 469 R CB 0.060 30.436 30.300 0.127 0.000 0.921 469 R HN 0.307 nan 8.270 nan 0.000 0.406 470 G N 2.691 111.576 108.800 0.142 0.000 3.444 470 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.222 470 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.222 470 G C 0.079 175.022 174.900 0.071 0.000 1.358 470 G CA 0.439 45.584 45.100 0.074 0.000 0.880 470 G HN 0.756 nan 8.290 nan 0.000 0.555 471 E N 1.695 121.960 120.200 0.108 0.000 2.785 471 E HA 0.133 4.483 4.350 -0.000 0.000 0.285 471 E C 1.171 177.642 176.600 -0.215 0.000 1.006 471 E CA 0.406 56.810 56.400 0.006 0.000 0.996 471 E CB 0.264 30.070 29.700 0.178 0.000 1.025 471 E HN 0.442 nan 8.360 nan 0.000 0.467 472 R N 1.399 121.711 120.500 -0.313 0.000 2.582 472 R HA 0.125 4.465 4.340 -0.000 0.000 0.271 472 R C 1.125 176.978 176.300 -0.745 0.000 1.078 472 R CA 0.025 55.878 56.100 -0.410 0.000 1.127 472 R CB 0.732 30.857 30.300 -0.292 0.000 1.038 472 R HN 0.507 nan 8.270 nan 0.000 0.500 473 S N 1.273 116.610 115.700 -0.605 0.000 2.442 473 S HA -0.125 4.345 4.470 -0.000 0.000 0.236 473 S C 1.496 175.813 174.600 -0.473 0.000 1.007 473 S CA 0.804 58.637 58.200 -0.612 0.000 0.965 473 S CB -0.011 63.180 63.200 -0.016 0.000 0.773 473 S HN 0.556 nan 8.310 nan 0.000 0.504 474 E N 0.915 120.908 120.200 -0.346 0.000 2.153 474 E HA -0.129 4.220 4.350 -0.000 0.000 0.194 474 E C 1.787 178.243 176.600 -0.240 0.000 0.988 474 E CA 0.932 57.206 56.400 -0.210 0.000 0.811 474 E CB -0.002 29.612 29.700 -0.145 0.000 0.746 474 E HN 0.326 nan 8.360 nan 0.000 0.466 475 V N 0.796 120.470 119.914 -0.400 0.000 2.343 475 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 475 V C 2.004 177.940 176.094 -0.263 0.000 1.051 475 V CA 1.652 63.781 62.300 -0.285 0.000 1.036 475 V CB -0.625 31.046 31.823 -0.254 0.000 0.654 475 V HN 0.240 nan 8.190 nan 0.000 0.451 476 F N -0.301 119.380 119.950 -0.447 0.000 2.102 476 F HA -0.113 4.414 4.527 -0.000 0.000 0.298 476 F C 2.109 177.730 175.800 -0.299 0.000 1.105 476 F CA 1.044 58.516 58.000 -0.881 0.000 1.239 476 F CB -1.467 36.822 39.000 -1.184 0.000 0.991 476 F HN 0.089 nan 8.300 nan 0.000 0.474 477 L N 0.761 121.982 121.223 -0.003 0.000 1.989 477 L HA -0.185 4.155 4.340 -0.000 0.000 0.211 477 L C 2.544 179.445 176.870 0.053 0.000 1.071 477 L CA 1.835 56.704 54.840 0.048 0.000 0.749 477 L CB -0.490 41.584 42.059 0.026 0.000 0.890 477 L HN 0.002 nan 8.230 nan 0.000 0.431 478 R N -0.682 119.830 120.500 0.021 0.000 2.148 478 R HA -0.171 4.169 4.340 -0.000 0.000 0.227 478 R C 2.106 178.455 176.300 0.082 0.000 1.103 478 R CA 1.222 57.346 56.100 0.040 0.000 0.983 478 R CB -0.420 29.891 30.300 0.018 0.000 0.874 478 R HN 0.449 nan 8.270 nan 0.000 0.451 479 E N 1.561 121.841 120.200 0.132 0.000 2.150 479 E HA -0.108 4.241 4.350 -0.000 0.000 0.193 479 E C 1.834 178.545 176.600 0.185 0.000 0.985 479 E CA 1.385 57.910 56.400 0.209 0.000 0.814 479 E CB -0.064 29.868 29.700 0.387 0.000 0.752 479 E HN 0.293 nan 8.360 nan 0.000 0.466 480 A N 0.581 123.518 122.820 0.194 0.000 1.930 480 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 480 A C 2.267 179.895 177.584 0.073 0.000 1.175 480 A CA 1.151 53.274 52.037 0.143 0.000 0.627 480 A CB -0.638 18.458 19.000 0.159 0.000 0.815 480 A HN 0.352 nan 8.150 nan 0.000 0.443 481 L N -1.102 120.162 121.223 0.067 0.000 2.017 481 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 481 L C 2.835 179.713 176.870 0.014 0.000 1.073 481 L CA 1.769 56.632 54.840 0.037 0.000 0.745 481 L CB -0.502 41.580 42.059 0.038 0.000 0.894 481 L HN 0.463 nan 8.230 nan 0.000 0.432 482 R N 0.367 120.887 120.500 0.032 0.000 2.096 482 R HA -0.203 4.137 4.340 -0.000 0.000 0.240 482 R C 2.304 178.597 176.300 -0.012 0.000 1.139 482 R CA 1.586 57.698 56.100 0.020 0.000 0.952 482 R CB -0.221 30.108 30.300 0.050 0.000 0.854 482 R HN 0.326 nan 8.270 nan 0.000 0.436 483 L N 0.232 121.449 121.223 -0.011 0.000 2.044 483 L HA -0.129 4.211 4.340 -0.000 0.000 0.205 483 L C 2.571 179.335 176.870 -0.177 0.000 1.075 483 L CA 1.081 55.885 54.840 -0.059 0.000 0.747 483 L CB -0.546 41.498 42.059 -0.026 0.000 0.903 483 L HN 0.190 nan 8.230 nan 0.000 0.435 484 V N -2.735 117.047 119.914 -0.219 0.000 2.427 484 V HA -0.192 3.928 4.120 -0.000 0.000 0.248 484 V C 2.024 177.884 176.094 -0.390 0.000 1.051 484 V CA 1.492 63.483 62.300 -0.514 0.000 1.048 484 V CB -0.683 30.953 31.823 -0.312 0.000 0.666 484 V HN 0.430 nan 8.190 nan 0.000 0.456 485 E N 1.280 121.379 120.200 -0.169 0.000 2.110 485 E HA -0.088 4.262 4.350 -0.000 0.000 0.193 485 E C 2.366 178.905 176.600 -0.101 0.000 0.988 485 E CA 1.312 57.653 56.400 -0.099 0.000 0.804 485 E CB -0.407 29.269 29.700 -0.041 0.000 0.745 485 E HN 0.733 nan 8.360 nan 0.000 0.458 486 A N 0.958 123.713 122.820 -0.107 0.000 2.070 486 A HA -0.129 4.191 4.320 -0.000 0.000 0.220 486 A C 1.927 179.447 177.584 -0.107 0.000 1.159 486 A CA 1.082 53.069 52.037 -0.082 0.000 0.656 486 A CB -0.174 18.789 19.000 -0.062 0.000 0.800 486 A HN -0.004 nan 8.150 nan 0.000 0.453 487 R N -1.585 118.785 120.500 -0.216 0.000 2.388 487 R HA 0.290 4.630 4.340 -0.000 0.000 0.247 487 R C 1.070 177.316 176.300 -0.090 0.000 0.931 487 R CA 0.785 56.767 56.100 -0.196 0.000 1.082 487 R CB 0.106 30.178 30.300 -0.379 0.000 1.135 487 R HN 0.648 nan 8.270 nan 0.000 0.525 488 G N -1.123 107.634 108.800 -0.072 0.000 2.179 488 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.220 488 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.220 488 G C 0.150 175.083 174.900 0.055 0.000 0.990 488 G CA -0.177 44.932 45.100 0.016 0.000 0.646 488 G HN 0.462 nan 8.290 nan 0.000 0.517 489 A N -0.179 122.655 122.820 0.023 0.000 2.371 489 A HA 0.731 5.051 4.320 -0.000 0.000 0.257 489 A C 0.255 177.881 177.584 0.070 0.000 1.089 489 A CA 0.437 52.551 52.037 0.128 0.000 0.794 489 A CB 0.490 19.585 19.000 0.159 0.000 1.029 489 A HN 0.389 nan 8.150 nan 0.000 0.488 490 K N 1.294 121.746 120.400 0.088 0.000 2.502 490 K HA 0.423 4.742 4.320 -0.000 0.000 0.254 490 K C -0.887 175.754 176.600 0.069 0.000 0.947 490 K CA -0.491 55.832 56.287 0.059 0.000 0.834 490 K CB 1.792 34.319 32.500 0.045 0.000 1.112 490 K HN 0.565 nan 8.250 nan 0.000 0.427 491 L N 4.101 125.361 121.223 0.063 0.000 2.499 491 L HA 0.070 4.410 4.340 -0.000 0.000 0.273 491 L C 0.227 177.125 176.870 0.047 0.000 1.195 491 L CA 0.328 55.206 54.840 0.062 0.000 0.882 491 L CB 0.515 42.608 42.059 0.056 0.000 1.133 491 L HN 0.799 nan 8.230 nan 0.000 0.483 492 L N 3.309 124.558 121.223 0.044 0.000 2.577 492 L HA 0.425 4.765 4.340 -0.000 0.000 0.225 492 L C 0.142 177.030 176.870 0.029 0.000 1.053 492 L CA 0.758 55.618 54.840 0.034 0.000 0.866 492 L CB -0.080 41.998 42.059 0.032 0.000 1.132 492 L HN 0.840 nan 8.230 nan 0.000 0.486 493 Q N -0.518 119.301 119.800 0.032 0.000 2.545 493 Q HA 0.653 4.993 4.340 -0.000 0.000 0.273 493 Q C -2.069 173.951 176.000 0.033 0.000 0.975 493 Q CA -0.180 55.640 55.803 0.028 0.000 0.876 493 Q CB 2.028 30.780 28.738 0.023 0.000 1.472 493 Q HN 0.227 nan 8.270 nan 0.000 0.389 494 A N 1.583 124.420 122.820 0.028 0.000 2.427 494 A HA 0.762 5.082 4.320 -0.000 0.000 0.298 494 A C -1.453 176.145 177.584 0.022 0.000 1.036 494 A CA -0.375 51.681 52.037 0.030 0.000 0.701 494 A CB 2.217 21.236 19.000 0.032 0.000 1.250 494 A HN 0.397 nan 8.150 nan 0.000 0.412 495 S N 2.333 118.049 115.700 0.027 0.000 2.707 495 S HA 0.728 5.198 4.470 -0.000 0.000 0.303 495 S C -0.763 173.853 174.600 0.027 0.000 1.132 495 S CA -0.542 57.670 58.200 0.019 0.000 1.046 495 S CB 0.038 63.252 63.200 0.023 0.000 1.004 495 S HN 1.355 nan 8.310 nan 0.000 0.483 496 L N 2.373 123.603 121.223 0.011 0.000 2.350 496 L HA 0.972 5.312 4.340 -0.000 0.000 0.260 496 L C -1.480 175.398 176.870 0.013 0.000 1.015 496 L CA -1.163 53.688 54.840 0.020 0.000 0.821 496 L CB 1.949 44.021 42.059 0.021 0.000 1.370 496 L HN 0.288 nan 8.230 nan 0.000 0.416 497 V N 2.628 122.562 119.914 0.035 0.000 2.495 497 V HA 0.493 4.613 4.120 -0.000 0.000 0.298 497 V C -0.063 176.080 176.094 0.083 0.000 1.031 497 V CA -0.384 61.945 62.300 0.047 0.000 0.871 497 V CB 1.682 33.537 31.823 0.053 0.000 0.988 497 V HN 0.572 nan 8.190 nan 0.000 0.432 498 L N 3.841 125.148 121.223 0.140 0.000 2.296 498 L HA 0.611 4.951 4.340 -0.000 0.000 0.286 498 L C -0.034 176.931 176.870 0.159 0.000 1.023 498 L CA -0.226 54.715 54.840 0.168 0.000 0.812 498 L CB 1.815 44.023 42.059 0.248 0.000 1.223 498 L HN 0.549 nan 8.230 nan 0.000 0.421 499 T N 5.699 120.318 114.554 0.109 0.000 2.770 499 T HA 0.722 5.072 4.350 -0.000 0.000 0.283 499 T C -0.524 174.221 174.700 0.076 0.000 0.988 499 T CA -0.422 61.732 62.100 0.089 0.000 0.957 499 T CB 0.896 69.806 68.868 0.071 0.000 0.930 499 T HN 0.545 nan 8.240 nan 0.000 0.443 500 L N 0.821 122.081 121.223 0.062 0.000 2.847 500 L HA 0.506 4.846 4.340 -0.000 0.000 0.261 500 L C -0.776 176.110 176.870 0.026 0.000 0.926 500 L CA -1.022 53.843 54.840 0.042 0.000 1.010 500 L CB 1.417 43.489 42.059 0.022 0.000 1.538 500 L HN 0.245 nan 8.230 nan 0.000 0.465 501 D N 1.900 122.316 120.400 0.027 0.000 2.178 501 D HA -0.040 4.600 4.640 -0.000 0.000 0.202 501 D C 0.215 176.516 176.300 0.001 0.000 0.974 501 D CA 1.546 55.557 54.000 0.018 0.000 0.841 501 D CB 0.135 40.949 40.800 0.022 0.000 0.953 501 D HN 0.653 nan 8.370 nan 0.000 0.478 502 R N -0.485 120.010 120.500 -0.008 0.000 2.643 502 R HA 0.473 4.813 4.340 -0.000 0.000 0.269 502 R C -3.073 173.203 176.300 -0.040 0.000 1.037 502 R CA -1.581 54.505 56.100 -0.024 0.000 0.894 502 R CB 1.313 31.602 30.300 -0.019 0.000 1.238 502 R HN -0.143 nan 8.270 nan 0.000 0.459 503 P HA 0.253 nan 4.420 nan 0.000 0.297 503 P C -1.032 176.229 177.300 -0.066 0.000 1.307 503 P CA -0.675 62.393 63.100 -0.052 0.000 0.773 503 P CB 0.921 32.589 31.700 -0.053 0.000 1.265 504 K N 0.277 120.646 120.400 -0.051 0.000 2.249 504 K HA 0.279 4.599 4.320 -0.000 0.000 0.280 504 K C 0.828 177.353 176.600 -0.125 0.000 1.033 504 K CA -0.329 55.913 56.287 -0.075 0.000 0.946 504 K CB 0.650 33.126 32.500 -0.039 0.000 1.005 504 K HN 0.373 nan 8.250 nan 0.000 0.469 505 L N 2.056 123.092 121.223 -0.311 0.000 2.607 505 L HA 0.061 4.401 4.340 -0.000 0.000 0.228 505 L C 2.033 178.623 176.870 -0.466 0.000 1.123 505 L CA 0.076 54.577 54.840 -0.565 0.000 0.890 505 L CB -0.086 41.178 42.059 -1.325 0.000 1.103 505 L HN 0.967 nan 8.230 nan 0.000 0.468 506 G N 2.340 111.035 108.800 -0.176 0.000 2.631 506 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.219 506 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.219 506 G C -0.733 174.162 174.900 -0.008 0.000 1.214 506 G CA 0.956 46.078 45.100 0.036 0.000 0.785 506 G HN 0.304 nan 8.290 nan 0.000 0.596 507 P HA 0.029 nan 4.420 nan 0.000 0.236 507 P C 0.247 177.292 177.300 -0.427 0.000 1.172 507 P CA 0.986 63.925 63.100 -0.267 0.000 0.759 507 P CB -0.049 31.427 31.700 -0.373 0.000 0.843 508 H N -2.959 116.089 119.070 -0.036 0.000 2.674 508 H HA 0.271 4.827 4.556 -0.000 0.000 0.274 508 H C 1.864 177.236 175.328 0.073 0.000 1.121 508 H CA -0.343 55.696 56.048 -0.016 0.000 1.132 508 H CB 0.208 29.927 29.762 -0.071 0.000 1.606 508 H HN -0.088 nan 8.280 nan 0.000 0.558 509 R N 1.667 122.300 120.500 0.222 0.000 2.080 509 R HA -0.182 4.158 4.340 -0.000 0.000 0.236 509 R C 2.086 178.505 176.300 0.198 0.000 1.137 509 R CA 2.030 58.343 56.100 0.355 0.000 0.943 509 R CB 0.095 30.607 30.300 0.354 0.000 0.846 509 R HN 0.223 nan 8.270 nan 0.000 0.431 510 K N -0.116 120.355 120.400 0.117 0.000 2.057 510 K HA -0.114 4.206 4.320 -0.000 0.000 0.207 510 K C 1.910 178.557 176.600 0.078 0.000 1.049 510 K CA 1.596 57.929 56.287 0.076 0.000 0.931 510 K CB -0.231 32.296 32.500 0.045 0.000 0.714 510 K HN 0.264 nan 8.250 nan 0.000 0.440 511 A N 1.229 124.102 122.820 0.089 0.000 1.933 511 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 511 A C 2.139 179.779 177.584 0.093 0.000 1.175 511 A CA 1.409 53.497 52.037 0.085 0.000 0.628 511 A CB -0.616 18.445 19.000 0.101 0.000 0.814 511 A HN 0.350 nan 8.150 nan 0.000 0.444 512 L N -0.660 120.643 121.223 0.134 0.000 2.056 512 L HA -0.152 4.188 4.340 -0.000 0.000 0.207 512 L C 2.524 179.456 176.870 0.104 0.000 1.078 512 L CA 1.033 55.954 54.840 0.135 0.000 0.749 512 L CB -0.581 41.616 42.059 0.229 0.000 0.901 512 L HN 0.244 nan 8.230 nan 0.000 0.433 513 V N -0.192 119.779 119.914 0.096 0.000 2.295 513 V HA -0.283 3.836 4.120 -0.000 0.000 0.246 513 V C 2.111 178.231 176.094 0.043 0.000 1.049 513 V CA 1.910 64.243 62.300 0.055 0.000 1.024 513 V CB -0.546 31.299 31.823 0.037 0.000 0.648 513 V HN 0.416 nan 8.190 nan 0.000 0.447 514 D N -0.206 120.221 120.400 0.045 0.000 2.123 514 D HA -0.171 4.469 4.640 -0.000 0.000 0.196 514 D C 2.408 178.728 176.300 0.032 0.000 0.992 514 D CA 1.830 55.850 54.000 0.034 0.000 0.833 514 D CB -0.411 40.410 40.800 0.034 0.000 0.954 514 D HN 0.398 nan 8.370 nan 0.000 0.455 515 S N -0.422 115.301 115.700 0.039 0.000 2.356 515 S HA -0.075 4.395 4.470 -0.000 0.000 0.223 515 S C 2.059 176.677 174.600 0.029 0.000 1.032 515 S CA 0.671 58.890 58.200 0.032 0.000 1.005 515 S CB -0.293 62.928 63.200 0.036 0.000 0.867 515 S HN 0.188 nan 8.310 nan 0.000 0.449 516 L N 0.751 121.995 121.223 0.035 0.000 2.131 516 L HA -0.057 4.283 4.340 -0.000 0.000 0.210 516 L C 2.812 179.697 176.870 0.026 0.000 1.092 516 L CA 1.146 56.005 54.840 0.032 0.000 0.759 516 L CB -0.712 41.369 42.059 0.036 0.000 0.903 516 L HN 0.343 nan 8.230 nan 0.000 0.435 517 S N -0.387 115.328 115.700 0.025 0.000 2.353 517 S HA -0.213 4.256 4.470 -0.000 0.000 0.222 517 S C 2.217 176.829 174.600 0.019 0.000 1.035 517 S CA 1.222 59.434 58.200 0.021 0.000 1.025 517 S CB -0.138 63.074 63.200 0.020 0.000 0.902 517 S HN 0.274 nan 8.310 nan 0.000 0.440 518 R N 0.212 120.723 120.500 0.018 0.000 2.103 518 R HA -0.124 4.216 4.340 -0.000 0.000 0.234 518 R C 2.145 178.454 176.300 0.014 0.000 1.132 518 R CA 1.767 57.876 56.100 0.015 0.000 0.925 518 R CB -0.969 29.339 30.300 0.014 0.000 0.842 518 R HN 0.362 nan 8.270 nan 0.000 0.430 519 L N 0.283 121.515 121.223 0.014 0.000 2.093 519 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 519 L C 2.067 178.948 176.870 0.018 0.000 1.085 519 L CA 1.084 55.931 54.840 0.012 0.000 0.755 519 L CB -0.520 41.545 42.059 0.010 0.000 0.904 519 L HN 0.162 nan 8.230 nan 0.000 0.435 520 L N -0.426 120.811 121.223 0.022 0.000 2.592 520 L HA 0.136 4.476 4.340 -0.000 0.000 0.227 520 L C 0.637 177.521 176.870 0.024 0.000 1.127 520 L CA 0.360 55.215 54.840 0.026 0.000 0.884 520 L CB -0.775 41.301 42.059 0.029 0.000 1.065 520 L HN 0.312 nan 8.230 nan 0.000 0.457 521 R N -0.487 120.025 120.500 0.020 0.000 3.225 521 R HA -0.200 4.140 4.340 -0.000 0.000 0.245 521 R C -0.619 175.693 176.300 0.019 0.000 0.928 521 R CA 0.361 56.472 56.100 0.018 0.000 0.632 521 R CB -2.329 27.981 30.300 0.017 0.000 1.038 521 R HN 0.208 nan 8.270 nan 0.000 0.461 522 L N 0.108 121.343 121.223 0.019 0.000 2.341 522 L HA 0.641 4.981 4.340 -0.000 0.000 0.267 522 L C -2.010 174.869 176.870 0.016 0.000 1.009 522 L CA -2.812 52.039 54.840 0.018 0.000 0.819 522 L CB 1.918 43.989 42.059 0.020 0.000 1.323 522 L HN -0.107 nan 8.230 nan 0.000 0.425 523 P HA 0.096 nan 4.420 nan 0.000 0.274 523 P C -0.143 177.164 177.300 0.010 0.000 1.231 523 P CA -0.467 62.640 63.100 0.012 0.000 0.790 523 P CB 0.522 32.228 31.700 0.010 0.000 0.951 524 Q N 1.940 121.745 119.800 0.009 0.000 2.133 524 Q HA -0.217 4.123 4.340 -0.000 0.000 0.208 524 Q C 1.120 177.121 176.000 0.003 0.000 0.991 524 Q CA 2.000 57.807 55.803 0.007 0.000 0.867 524 Q CB -0.928 27.814 28.738 0.007 0.000 0.911 524 Q HN 0.656 nan 8.270 nan 0.000 0.417 525 D N -0.436 119.966 120.400 0.003 0.000 2.363 525 D HA -0.098 4.542 4.640 -0.000 0.000 0.226 525 D C 1.049 177.349 176.300 0.001 0.000 1.020 525 D CA 0.264 54.264 54.000 -0.000 0.000 0.892 525 D CB -0.000 40.800 40.800 0.000 0.000 0.900 525 D HN 0.016 nan 8.370 nan 0.000 0.531 526 R N 0.259 120.762 120.500 0.005 0.000 2.468 526 R HA 0.256 4.596 4.340 -0.000 0.000 0.280 526 R C -0.045 176.259 176.300 0.008 0.000 0.963 526 R CA -0.311 55.794 56.100 0.008 0.000 1.083 526 R CB 0.816 31.123 30.300 0.012 0.000 1.200 526 R HN 0.202 nan 8.270 nan 0.000 0.541 527 I N 0.901 121.473 120.570 0.003 0.000 2.359 527 I HA 0.271 4.441 4.170 -0.000 0.000 0.284 527 I C 0.471 176.578 176.117 -0.016 0.000 1.018 527 I CA -0.516 60.784 61.300 0.000 0.000 1.173 527 I CB 1.300 39.303 38.000 0.005 0.000 1.326 527 I HN -0.055 nan 8.210 nan 0.000 0.462 528 G N 7.171 115.960 108.800 -0.018 0.000 2.504 528 G HA2 0.499 4.459 3.960 -0.000 0.000 0.326 528 G HA3 0.499 4.459 3.960 -0.000 0.000 0.326 528 G C -1.043 173.820 174.900 -0.060 0.000 1.073 528 G CA -0.263 44.814 45.100 -0.038 0.000 1.030 528 G HN 0.403 nan 8.290 nan 0.000 0.448 529 L N 3.605 124.758 121.223 -0.117 0.000 2.319 529 L HA 0.753 5.093 4.340 -0.000 0.000 0.281 529 L C 0.264 176.904 176.870 -0.383 0.000 1.005 529 L CA -0.410 54.313 54.840 -0.194 0.000 0.828 529 L CB 1.935 43.889 42.059 -0.175 0.000 1.227 529 L HN 0.481 nan 8.230 nan 0.000 0.415 530 T N 1.082 115.439 114.554 -0.329 0.000 2.893 530 T HA 0.723 5.073 4.350 -0.000 0.000 0.291 530 T C -0.677 173.864 174.700 -0.265 0.000 1.028 530 T CA -0.490 61.387 62.100 -0.371 0.000 0.995 530 T CB 1.139 69.918 68.868 -0.148 0.000 1.051 530 T HN 0.172 nan 8.240 nan 0.000 0.470 531 F N 1.618 121.583 119.950 0.025 0.000 2.458 531 F HA 0.722 5.249 4.527 -0.000 0.000 0.336 531 F C 0.483 176.298 175.800 0.024 0.000 1.114 531 F CA -1.182 56.834 58.000 0.026 0.000 0.987 531 F CB 1.838 40.854 39.000 0.028 0.000 1.130 531 F HN 0.401 nan 8.300 nan 0.000 0.458 532 K N 0.963 121.493 120.400 0.217 0.000 2.443 532 K HA 0.599 4.919 4.320 -0.000 0.000 0.251 532 K C -0.501 176.158 176.600 0.098 0.000 0.972 532 K CA -0.755 55.608 56.287 0.127 0.000 0.833 532 K CB 2.139 34.693 32.500 0.090 0.000 1.317 532 K HN 0.680 nan 8.250 nan 0.000 0.441 533 T N -2.519 112.078 114.554 0.071 0.000 2.927 533 T HA 0.202 4.552 4.350 -0.000 0.000 0.281 533 T C 1.097 175.825 174.700 0.048 0.000 0.998 533 T CA -0.607 61.524 62.100 0.052 0.000 1.019 533 T CB 1.104 69.996 68.868 0.040 0.000 1.061 533 T HN 0.499 nan 8.240 nan 0.000 0.518 534 S N -0.667 115.059 115.700 0.043 0.000 2.575 534 S HA 0.087 4.556 4.470 -0.000 0.000 0.215 534 S C 0.563 175.183 174.600 0.033 0.000 0.966 534 S CA -0.168 58.056 58.200 0.040 0.000 0.911 534 S CB -0.738 62.489 63.200 0.045 0.000 0.780 534 S HN 0.811 nan 8.310 nan 0.000 0.514 535 E N 0.390 120.608 120.200 0.030 0.000 2.586 535 E HA -0.241 4.109 4.350 -0.000 0.000 0.259 535 E C 0.933 177.548 176.600 0.024 0.000 1.107 535 E CA 0.615 57.030 56.400 0.025 0.000 0.754 535 E CB -2.135 27.578 29.700 0.023 0.000 1.335 535 E HN 1.090 nan 8.360 nan 0.000 0.411 536 G N -0.619 108.197 108.800 0.027 0.000 2.179 536 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.260 536 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.260 536 G C 0.717 175.634 174.900 0.028 0.000 0.977 536 G CA 0.545 45.661 45.100 0.026 0.000 0.641 536 G HN 0.283 nan 8.290 nan 0.000 0.533 537 L N 0.744 121.983 121.223 0.028 0.000 2.072 537 L HA 0.616 4.955 4.340 -0.000 0.000 0.205 537 L C 2.143 179.033 176.870 0.034 0.000 1.079 537 L CA 2.915 57.769 54.840 0.024 0.000 0.752 537 L CB -0.301 41.769 42.059 0.017 0.000 0.906 537 L HN 1.003 nan 8.230 nan 0.000 0.436 538 A N -1.161 121.688 122.820 0.048 0.000 3.253 538 A HA 0.497 4.817 4.320 -0.000 0.000 0.290 538 A C -1.863 175.788 177.584 0.111 0.000 0.950 538 A CA -0.675 51.412 52.037 0.083 0.000 0.986 538 A CB -0.272 18.762 19.000 0.056 0.000 1.104 538 A HN 0.194 nan 8.150 nan 0.000 0.481 539 P HA -0.036 nan 4.420 nan 0.000 0.228 539 P C 0.794 178.129 177.300 0.058 0.000 1.151 539 P CA 1.236 64.373 63.100 0.061 0.000 0.770 539 P CB 0.330 32.055 31.700 0.042 0.000 0.786 540 S N -1.738 114.016 115.700 0.088 0.000 2.663 540 S HA 0.160 4.630 4.470 -0.000 0.000 0.243 540 S C 0.199 174.722 174.600 -0.128 0.000 1.009 540 S CA -0.347 57.842 58.200 -0.019 0.000 0.988 540 S CB -0.142 63.021 63.200 -0.062 0.000 0.896 540 S HN 0.264 nan 8.310 nan 0.000 0.502 541 H N -0.112 118.976 119.070 0.029 0.000 2.821 541 H HA 0.486 5.042 4.556 -0.000 0.000 0.373 541 H C -1.065 174.287 175.328 0.041 0.000 1.165 541 H CA -0.531 55.542 56.048 0.042 0.000 1.154 541 H CB 2.053 31.837 29.762 0.038 0.000 1.765 541 H HN 0.064 nan 8.280 nan 0.000 0.549 542 V N 2.263 122.289 119.914 0.188 0.000 2.472 542 V HA 0.310 4.430 4.120 -0.000 0.000 0.290 542 V C -0.923 175.256 176.094 0.143 0.000 1.037 542 V CA -0.272 62.109 62.300 0.134 0.000 0.908 542 V CB 1.643 33.523 31.823 0.096 0.000 0.985 542 V HN 0.756 nan 8.190 nan 0.000 0.454 543 Q N 4.586 124.446 119.800 0.101 0.000 2.375 543 Q HA 0.851 5.191 4.340 -0.000 0.000 0.271 543 Q C -1.033 175.007 176.000 0.067 0.000 1.074 543 Q CA -0.693 55.152 55.803 0.070 0.000 0.808 543 Q CB 2.392 31.157 28.738 0.045 0.000 1.327 543 Q HN 0.995 nan 8.270 nan 0.000 0.441 544 A N 2.168 125.017 122.820 0.048 0.000 2.422 544 A HA 0.794 5.114 4.320 -0.000 0.000 0.302 544 A C -1.180 176.400 177.584 -0.006 0.000 1.041 544 A CA -0.689 51.371 52.037 0.039 0.000 0.708 544 A CB 1.418 20.448 19.000 0.049 0.000 1.257 544 A HN 0.709 nan 8.150 nan 0.000 0.414 545 R N 0.507 121.001 120.500 -0.010 0.000 2.628 545 R HA 0.763 5.103 4.340 -0.000 0.000 0.288 545 R C -0.794 175.460 176.300 -0.077 0.000 0.980 545 R CA -0.477 55.570 56.100 -0.087 0.000 0.891 545 R CB 2.522 32.829 30.300 0.011 0.000 1.188 545 R HN 0.985 nan 8.270 nan 0.000 0.450 546 A N 2.180 124.879 122.820 -0.203 0.000 2.449 546 A HA 0.714 5.034 4.320 -0.000 0.000 0.302 546 A C -1.114 176.447 177.584 -0.038 0.000 1.048 546 A CA -0.653 51.335 52.037 -0.080 0.000 0.708 546 A CB 1.790 20.756 19.000 -0.057 0.000 1.274 546 A HN 0.368 nan 8.150 nan 0.000 0.410 547 V N 1.696 121.664 119.914 0.090 0.000 2.628 547 V HA 0.709 4.828 4.120 -0.000 0.000 0.306 547 V C -0.102 176.040 176.094 0.081 0.000 1.045 547 V CA -0.538 61.849 62.300 0.145 0.000 0.905 547 V CB 1.581 33.512 31.823 0.180 0.000 0.997 547 V HN 1.165 nan 8.190 nan 0.000 0.436 548 V N 2.620 122.581 119.914 0.079 0.000 2.769 548 V HA 0.842 4.962 4.120 -0.000 0.000 0.312 548 V C -1.005 175.123 176.094 0.058 0.000 1.061 548 V CA -0.957 61.380 62.300 0.063 0.000 0.931 548 V CB 1.863 33.726 31.823 0.066 0.000 1.010 548 V HN 0.690 nan 8.190 nan 0.000 0.433 549 L N 4.223 125.476 121.223 0.049 0.000 2.362 549 L HA 0.884 5.224 4.340 -0.000 0.000 0.275 549 L C -1.189 175.710 176.870 0.048 0.000 0.998 549 L CA -0.227 54.638 54.840 0.040 0.000 0.820 549 L CB 1.536 43.613 42.059 0.031 0.000 1.270 549 L HN 0.779 nan 8.230 nan 0.000 0.415 550 L N 4.157 125.409 121.223 0.049 0.000 2.388 550 L HA 0.798 5.138 4.340 -0.000 0.000 0.264 550 L C -0.756 176.146 176.870 0.054 0.000 0.998 550 L CA -0.526 54.356 54.840 0.070 0.000 0.817 550 L CB 1.948 44.083 42.059 0.126 0.000 1.338 550 L HN 0.653 nan 8.230 nan 0.000 0.414 551 D N 0.000 120.436 120.400 0.059 0.000 6.856 551 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 551 D CA 0.000 54.030 54.000 0.050 0.000 0.868 551 D CB 0.000 40.830 40.800 0.050 0.000 0.688 551 D HN 0.000 nan 8.370 nan 0.000 0.683