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 1iv3_1_C DATA FIRST_RESID 402 DATA SEQUENCE RIGYGEDSHR LEEGRPLYLC GLLIPSPVGA LAHSDGDAAM HALTDALLSA DATA SEQUENCE YGLGDIGLLF PDTDPRWRGE RSEVFLREAM RLVEARGAKL LQASLVLTLD DATA SEQUENCE RPKLGPHRKA LVDSLSRLMR 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 0.000 176.275 176.300 -0.042 0.000 0.893 402 R CA 0.000 56.048 56.100 -0.087 0.000 0.921 402 R CB 0.000 30.183 30.300 -0.195 0.000 0.687 403 I N 0.040 120.585 120.570 -0.042 0.000 2.785 403 I HA 0.794 4.963 4.170 -0.000 0.000 0.302 403 I C -0.702 175.425 176.117 0.017 0.000 1.069 403 I CA -0.422 60.879 61.300 0.001 0.000 1.045 403 I CB 2.465 40.469 38.000 0.008 0.000 1.236 403 I HN 0.736 nan 8.210 nan 0.000 0.429 404 G N 3.919 112.755 108.800 0.061 0.000 2.659 404 G HA2 0.537 4.497 3.960 -0.000 0.000 0.296 404 G HA3 0.537 4.497 3.960 -0.000 0.000 0.296 404 G C -2.502 172.491 174.900 0.156 0.000 1.369 404 G CA -0.353 44.799 45.100 0.087 0.000 0.937 404 G HN 0.499 nan 8.290 nan 0.000 0.485 405 Y N 0.512 120.820 120.300 0.013 0.000 2.406 405 Y HA 0.708 5.258 4.550 -0.000 0.000 0.340 405 Y C 0.048 175.960 175.900 0.020 0.000 0.975 405 Y CA -0.539 57.570 58.100 0.015 0.000 1.056 405 Y CB 2.222 40.685 38.460 0.006 0.000 1.210 405 Y HN 0.887 nan 8.280 nan 0.000 0.448 406 G N 4.074 112.526 108.800 -0.581 0.000 2.672 406 G HA2 0.656 4.616 3.960 -0.000 0.000 0.292 406 G HA3 0.656 4.616 3.960 -0.000 0.000 0.292 406 G C -1.838 172.761 174.900 -0.502 0.000 1.375 406 G CA -0.953 43.907 45.100 -0.400 0.000 0.890 406 G HN 0.580 nan 8.290 nan 0.000 0.476 407 E N -0.515 119.522 120.200 -0.272 0.000 2.408 407 E HA 0.543 4.893 4.350 -0.000 0.000 0.275 407 E C -1.844 174.708 176.600 -0.079 0.000 0.935 407 E CA -0.782 55.507 56.400 -0.185 0.000 0.775 407 E CB 3.125 32.743 29.700 -0.137 0.000 1.277 407 E HN 0.395 nan 8.360 nan 0.000 0.455 408 D N 0.106 120.475 120.400 -0.052 0.000 2.654 408 D HA 0.472 5.112 4.640 -0.000 0.000 0.231 408 D C -1.812 174.431 176.300 -0.095 0.000 1.239 408 D CA -0.260 53.709 54.000 -0.051 0.000 0.790 408 D CB 1.941 42.777 40.800 0.061 0.000 1.480 408 D HN 0.429 nan 8.370 nan 0.000 0.442 409 S N 1.254 116.809 115.700 -0.240 0.000 2.547 409 S HA 0.705 5.175 4.470 -0.000 0.000 0.270 409 S C -1.560 172.775 174.600 -0.442 0.000 1.150 409 S CA -0.862 57.231 58.200 -0.178 0.000 0.850 409 S CB 1.844 65.021 63.200 -0.037 0.000 1.118 409 S HN 0.479 nan 8.310 nan 0.000 0.461 410 H N 0.224 119.363 119.070 0.114 0.000 2.974 410 H HA 0.458 5.014 4.556 -0.000 0.000 0.366 410 H C -0.503 174.758 175.328 -0.111 0.000 1.155 410 H CA -0.672 55.396 56.048 0.033 0.000 1.186 410 H CB 1.853 31.611 29.762 -0.008 0.000 1.799 410 H HN 0.740 nan 8.280 nan 0.000 0.541 411 R N 1.672 122.063 120.500 -0.181 0.000 2.623 411 R HA 0.197 4.537 4.340 -0.000 0.000 0.271 411 R C -0.532 175.649 176.300 -0.199 0.000 1.043 411 R CA -0.063 55.741 56.100 -0.493 0.000 1.083 411 R CB 0.359 30.472 30.300 -0.312 0.000 0.974 411 R HN 0.395 nan 8.270 nan 0.000 0.436 412 L N 3.090 124.194 121.223 -0.199 0.000 2.317 412 L HA 0.450 4.790 4.340 -0.000 0.000 0.281 412 L C -0.085 176.742 176.870 -0.072 0.000 1.024 412 L CA -0.406 54.380 54.840 -0.089 0.000 0.810 412 L CB 1.889 43.914 42.059 -0.057 0.000 1.240 412 L HN 0.664 nan 8.230 nan 0.000 0.427 413 E N 1.064 121.236 120.200 -0.046 0.000 2.336 413 E HA 0.311 4.661 4.350 -0.000 0.000 0.267 413 E C -1.169 175.415 176.600 -0.026 0.000 0.906 413 E CA -0.859 55.521 56.400 -0.034 0.000 0.781 413 E CB 2.280 31.965 29.700 -0.026 0.000 1.261 413 E HN 0.480 nan 8.360 nan 0.000 0.436 414 E N -0.218 119.970 120.200 -0.021 0.000 2.415 414 E HA 0.160 4.510 4.350 -0.000 0.000 0.262 414 E C 0.336 176.925 176.600 -0.018 0.000 1.038 414 E CA 0.919 57.308 56.400 -0.019 0.000 0.921 414 E CB 0.458 30.150 29.700 -0.014 0.000 0.950 414 E HN 0.768 nan 8.360 nan 0.000 0.438 415 G N 2.956 111.743 108.800 -0.022 0.000 2.225 415 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.267 415 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.267 415 G C -0.026 174.862 174.900 -0.021 0.000 1.024 415 G CA 0.559 45.646 45.100 -0.022 0.000 0.784 415 G HN 0.440 nan 8.290 nan 0.000 0.507 416 R N 0.132 120.616 120.500 -0.027 0.000 2.778 416 R HA 0.573 4.913 4.340 -0.000 0.000 0.277 416 R C -2.409 173.862 176.300 -0.048 0.000 0.977 416 R CA -2.036 54.051 56.100 -0.021 0.000 0.950 416 R CB 2.051 32.346 30.300 -0.008 0.000 1.165 416 R HN 0.081 nan 8.270 nan 0.000 0.474 417 P HA 0.048 nan 4.420 nan 0.000 0.275 417 P C -1.123 176.055 177.300 -0.204 0.000 1.227 417 P CA -0.418 62.578 63.100 -0.174 0.000 0.781 417 P CB 0.748 32.324 31.700 -0.205 0.000 0.906 418 L N 4.884 125.930 121.223 -0.296 0.000 2.257 418 L HA 0.376 4.716 4.340 -0.000 0.000 0.290 418 L C -1.117 175.534 176.870 -0.364 0.000 1.044 418 L CA -0.627 54.079 54.840 -0.223 0.000 0.810 418 L CB -0.168 41.792 42.059 -0.164 0.000 1.193 418 L HN 0.210 nan 8.230 nan 0.000 0.425 419 Y N 5.813 126.050 120.300 -0.106 0.000 2.331 419 Y HA 0.698 5.248 4.550 -0.000 0.000 0.338 419 Y C -0.428 175.409 175.900 -0.106 0.000 0.992 419 Y CA -0.600 57.434 58.100 -0.110 0.000 1.121 419 Y CB 1.460 39.850 38.460 -0.117 0.000 1.184 419 Y HN 0.414 nan 8.280 nan 0.000 0.469 420 L N 2.188 123.429 121.223 0.030 0.000 2.482 420 L HA 0.336 4.676 4.340 -0.000 0.000 0.263 420 L C -0.326 176.555 176.870 0.018 0.000 0.957 420 L CA -0.934 53.913 54.840 0.011 0.000 0.836 420 L CB 2.173 44.223 42.059 -0.015 0.000 1.324 420 L HN 0.930 nan 8.230 nan 0.000 0.406 421 C N 2.450 121.766 119.300 0.027 0.000 4.331 421 C HA -0.140 4.320 4.460 -0.000 0.000 0.293 421 C C 1.493 176.495 174.990 0.021 0.000 1.436 421 C CA 0.849 59.887 59.018 0.034 0.000 1.993 421 C CB -2.437 25.338 27.740 0.059 0.000 1.266 421 C HN 1.393 nan 8.230 nan 0.000 0.795 422 G N -1.560 107.251 108.800 0.017 0.000 2.194 422 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.236 422 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.236 422 G C -0.145 174.783 174.900 0.046 0.000 0.987 422 G CA 0.270 45.378 45.100 0.012 0.000 0.635 422 G HN 0.748 nan 8.290 nan 0.000 0.520 423 L N 0.577 121.822 121.223 0.037 0.000 2.334 423 L HA 0.664 5.004 4.340 -0.000 0.000 0.273 423 L C 0.560 177.400 176.870 -0.051 0.000 1.013 423 L CA -1.059 53.782 54.840 0.001 0.000 0.816 423 L CB 1.998 44.030 42.059 -0.045 0.000 1.278 423 L HN 0.061 nan 8.230 nan 0.000 0.431 424 L N 3.984 125.129 121.223 -0.131 0.000 2.313 424 L HA 0.340 4.680 4.340 -0.000 0.000 0.282 424 L C -0.647 176.031 176.870 -0.319 0.000 1.092 424 L CA -0.438 54.179 54.840 -0.372 0.000 0.831 424 L CB 0.615 42.436 42.059 -0.396 0.000 1.159 424 L HN 0.408 nan 8.230 nan 0.000 0.442 425 I N 6.522 126.881 120.570 -0.351 0.000 2.354 425 I HA 0.347 4.517 4.170 -0.000 0.000 0.292 425 I C -2.031 173.911 176.117 -0.292 0.000 0.989 425 I CA -2.823 58.254 61.300 -0.372 0.000 1.188 425 I CB 0.954 38.745 38.000 -0.349 0.000 1.342 425 I HN 0.349 nan 8.210 nan 0.000 0.457 426 P HA 0.119 nan 4.420 nan 0.000 0.263 426 P C -0.230 177.012 177.300 -0.096 0.000 1.195 426 P CA 0.432 63.450 63.100 -0.136 0.000 0.762 426 P CB 0.662 32.322 31.700 -0.067 0.000 0.799 427 S N 3.098 118.745 115.700 -0.089 0.000 2.552 427 S HA 0.511 4.981 4.470 -0.000 0.000 0.272 427 S C -2.287 172.279 174.600 -0.057 0.000 1.150 427 S CA -0.982 57.177 58.200 -0.068 0.000 0.849 427 S CB 1.026 64.172 63.200 -0.089 0.000 1.113 427 S HN 0.232 nan 8.310 nan 0.000 0.458 428 P HA 0.198 nan 4.420 nan 0.000 0.245 428 P C 0.130 177.409 177.300 -0.035 0.000 1.203 428 P CA 0.397 63.477 63.100 -0.034 0.000 0.792 428 P CB -0.130 31.555 31.700 -0.024 0.000 0.997 429 V N -3.749 116.140 119.914 -0.042 0.000 2.962 429 V HA 0.982 5.102 4.120 -0.000 0.000 0.313 429 V C -0.283 175.779 176.094 -0.054 0.000 1.099 429 V CA -0.711 61.564 62.300 -0.041 0.000 0.971 429 V CB 1.704 33.508 31.823 -0.033 0.000 1.028 429 V HN 0.107 nan 8.190 nan 0.000 0.430 430 G N 0.472 109.244 108.800 -0.047 0.000 2.680 430 G HA2 0.806 4.766 3.960 -0.000 0.000 0.290 430 G HA3 0.806 4.766 3.960 -0.000 0.000 0.290 430 G C -0.501 174.382 174.900 -0.029 0.000 1.355 430 G CA -0.496 44.577 45.100 -0.046 0.000 0.903 430 G HN 1.550 nan 8.290 nan 0.000 0.474 431 A N -0.384 122.424 122.820 -0.020 0.000 2.462 431 A HA 0.480 4.800 4.320 -0.000 0.000 0.243 431 A C 0.071 177.635 177.584 -0.033 0.000 1.076 431 A CA -0.197 51.818 52.037 -0.037 0.000 0.773 431 A CB 0.515 19.447 19.000 -0.113 0.000 1.010 431 A HN 1.131 nan 8.150 nan 0.000 0.493 432 L N 2.986 124.188 121.223 -0.035 0.000 2.356 432 L HA 0.558 4.898 4.340 -0.000 0.000 0.282 432 L C 0.415 177.273 176.870 -0.020 0.000 1.132 432 L CA 0.518 55.347 54.840 -0.019 0.000 0.923 432 L CB -0.311 41.733 42.059 -0.025 0.000 1.278 432 L HN 0.843 nan 8.230 nan 0.000 0.436 433 A N 2.325 125.132 122.820 -0.023 0.000 2.578 433 A HA 0.599 4.919 4.320 -0.000 0.000 0.255 433 A C 0.102 177.758 177.584 0.119 0.000 1.251 433 A CA -0.348 51.661 52.037 -0.046 0.000 0.882 433 A CB 0.566 19.440 19.000 -0.211 0.000 1.416 433 A HN 0.658 nan 8.150 nan 0.000 0.462 434 H N -0.936 118.150 119.070 0.027 0.000 2.800 434 H HA 0.234 4.790 4.556 -0.000 0.000 0.257 434 H C 1.300 176.658 175.328 0.050 0.000 0.967 434 H CA 0.679 56.755 56.048 0.047 0.000 1.192 434 H CB 0.053 29.857 29.762 0.070 0.000 1.441 434 H HN 0.642 nan 8.280 nan 0.000 0.461 435 S N 0.605 116.411 115.700 0.177 0.000 2.590 435 S HA 0.070 4.540 4.470 -0.000 0.000 0.282 435 S C 0.990 175.573 174.600 -0.028 0.000 1.136 435 S CA -0.081 58.200 58.200 0.135 0.000 1.030 435 S CB 0.836 64.208 63.200 0.287 0.000 1.195 435 S HN 0.253 nan 8.310 nan 0.000 0.506 436 D N -1.036 119.284 120.400 -0.133 0.000 2.363 436 D HA 0.168 4.808 4.640 -0.000 0.000 0.226 436 D C 1.298 177.450 176.300 -0.247 0.000 1.020 436 D CA 0.560 54.370 54.000 -0.317 0.000 0.892 436 D CB -1.188 39.186 40.800 -0.710 0.000 0.900 436 D HN 1.099 nan 8.370 nan 0.000 0.531 437 G N 0.890 109.471 108.800 -0.365 0.000 2.283 437 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.280 437 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.280 437 G C -0.130 174.480 174.900 -0.483 0.000 1.029 437 G CA 0.262 44.892 45.100 -0.783 0.000 0.840 437 G HN 0.536 nan 8.290 nan 0.000 0.505 438 D N 0.437 120.575 120.400 -0.436 0.000 2.398 438 D HA 0.480 5.120 4.640 -0.000 0.000 0.250 438 D C 1.637 177.773 176.300 -0.274 0.000 1.287 438 D CA 0.521 54.368 54.000 -0.254 0.000 0.992 438 D CB 0.277 40.962 40.800 -0.192 0.000 1.071 438 D HN 0.387 nan 8.370 nan 0.000 0.514 439 A N 3.915 126.715 122.820 -0.032 0.000 1.940 439 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 439 A C 2.148 179.758 177.584 0.042 0.000 1.176 439 A CA 1.805 53.883 52.037 0.068 0.000 0.631 439 A CB -0.305 18.764 19.000 0.115 0.000 0.814 439 A HN 0.600 nan 8.150 nan 0.000 0.446 440 A N -0.751 122.086 122.820 0.028 0.000 1.873 440 A HA -0.080 4.240 4.320 -0.000 0.000 0.215 440 A C 2.198 179.812 177.584 0.049 0.000 1.186 440 A CA 1.806 53.869 52.037 0.044 0.000 0.616 440 A CB -0.460 18.572 19.000 0.055 0.000 0.823 440 A HN 0.442 nan 8.150 nan 0.000 0.442 441 M N -0.783 118.836 119.600 0.032 0.000 2.159 441 M HA -0.125 4.354 4.480 -0.000 0.000 0.263 441 M C 1.961 178.374 176.300 0.188 0.000 1.063 441 M CA 1.521 56.865 55.300 0.073 0.000 1.110 441 M CB -1.535 31.086 32.600 0.035 0.000 1.374 441 M HN 0.611 nan 8.290 nan 0.000 0.411 442 H N -0.199 118.909 119.070 0.065 0.000 2.321 442 H HA -0.045 4.511 4.556 -0.000 0.000 0.300 442 H C 2.180 177.522 175.328 0.024 0.000 1.087 442 H CA 1.010 57.100 56.048 0.070 0.000 1.319 442 H CB 0.164 29.995 29.762 0.116 0.000 1.379 442 H HN 0.430 nan 8.280 nan 0.000 0.501 443 A N 1.080 123.981 122.820 0.136 0.000 1.902 443 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 443 A C 2.402 179.988 177.584 0.004 0.000 1.181 443 A CA 1.132 53.179 52.037 0.018 0.000 0.623 443 A CB -0.746 18.240 19.000 -0.024 0.000 0.818 443 A HN 0.254 nan 8.150 nan 0.000 0.443 444 L N -0.790 120.456 121.223 0.038 0.000 2.056 444 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 444 L C 2.810 179.708 176.870 0.046 0.000 1.078 444 L CA 1.739 56.599 54.840 0.034 0.000 0.749 444 L CB -0.769 41.316 42.059 0.043 0.000 0.901 444 L HN 0.351 nan 8.230 nan 0.000 0.433 445 T N -1.181 113.413 114.554 0.068 0.000 2.708 445 T HA -0.189 4.161 4.350 -0.000 0.000 0.266 445 T C 1.491 176.229 174.700 0.063 0.000 1.037 445 T CA 1.482 63.626 62.100 0.074 0.000 1.146 445 T CB -0.245 68.674 68.868 0.084 0.000 0.865 445 T HN 0.265 nan 8.240 nan 0.000 0.435 446 D N 1.121 121.543 120.400 0.038 0.000 2.149 446 D HA -0.013 4.627 4.640 -0.000 0.000 0.198 446 D C 2.316 178.627 176.300 0.018 0.000 0.990 446 D CA 1.184 55.193 54.000 0.015 0.000 0.839 446 D CB -0.430 40.359 40.800 -0.017 0.000 0.948 446 D HN 0.386 nan 8.370 nan 0.000 0.460 447 A N 0.416 123.239 122.820 0.006 0.000 1.902 447 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 447 A C 2.411 180.032 177.584 0.062 0.000 1.181 447 A CA 0.895 52.944 52.037 0.019 0.000 0.623 447 A CB -0.740 18.263 19.000 0.005 0.000 0.818 447 A HN 0.225 nan 8.150 nan 0.000 0.443 448 L N -0.670 120.596 121.223 0.073 0.000 1.994 448 L HA -0.212 4.127 4.340 -0.000 0.000 0.208 448 L C 2.635 179.585 176.870 0.132 0.000 1.071 448 L CA 1.368 56.271 54.840 0.106 0.000 0.745 448 L CB -0.605 41.508 42.059 0.091 0.000 0.892 448 L HN 0.389 nan 8.230 nan 0.000 0.431 449 L N -1.136 120.147 121.223 0.100 0.000 2.012 449 L HA -0.255 4.085 4.340 -0.000 0.000 0.210 449 L C 2.833 179.764 176.870 0.101 0.000 1.073 449 L CA 1.440 56.336 54.840 0.094 0.000 0.748 449 L CB -0.644 41.447 42.059 0.052 0.000 0.891 449 L HN 0.244 nan 8.230 nan 0.000 0.431 450 S N -0.322 115.423 115.700 0.074 0.000 2.383 450 S HA -0.187 4.283 4.470 -0.000 0.000 0.229 450 S C 2.080 176.712 174.600 0.054 0.000 1.030 450 S CA 1.186 59.422 58.200 0.059 0.000 1.002 450 S CB -0.154 63.078 63.200 0.055 0.000 0.829 450 S HN 0.453 nan 8.310 nan 0.000 0.467 451 A N -0.979 121.884 122.820 0.071 0.000 2.131 451 A HA 0.007 4.327 4.320 -0.000 0.000 0.220 451 A C 1.326 178.806 177.584 -0.174 0.000 1.158 451 A CA 1.172 53.202 52.037 -0.012 0.000 0.665 451 A CB -0.520 18.513 19.000 0.055 0.000 0.795 451 A HN 0.725 nan 8.150 nan 0.000 0.460 452 Y N -1.603 118.709 120.300 0.019 0.000 2.641 452 Y HA 0.386 4.936 4.550 -0.000 0.000 0.248 452 Y C 1.529 177.434 175.900 0.008 0.000 1.170 452 Y CA 0.050 58.158 58.100 0.014 0.000 1.201 452 Y CB 0.537 39.006 38.460 0.014 0.000 1.232 452 Y HN 0.385 nan 8.280 nan 0.000 0.537 453 G N 0.811 109.662 108.800 0.085 0.000 2.160 453 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.251 453 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.251 453 G C 0.720 175.653 174.900 0.055 0.000 1.008 453 G CA 0.691 45.822 45.100 0.052 0.000 0.724 453 G HN 0.458 nan 8.290 nan 0.000 0.514 454 L N -0.442 120.822 121.223 0.068 0.000 2.558 454 L HA 0.462 4.802 4.340 -0.000 0.000 0.225 454 L C 1.872 178.736 176.870 -0.010 0.000 1.128 454 L CA 0.846 55.707 54.840 0.035 0.000 0.868 454 L CB -0.199 41.886 42.059 0.044 0.000 1.006 454 L HN 1.024 nan 8.230 nan 0.000 0.454 455 G N 0.725 109.519 108.800 -0.009 0.000 2.395 455 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.201 455 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.201 455 G C -1.601 173.276 174.900 -0.038 0.000 1.206 455 G CA -0.114 44.965 45.100 -0.035 0.000 1.210 455 G HN 0.337 nan 8.290 nan 0.000 0.557 456 D N -1.654 118.702 120.400 -0.072 0.000 2.677 456 D HA 0.541 5.181 4.640 -0.000 0.000 0.298 456 D C 1.556 177.788 176.300 -0.113 0.000 1.250 456 D CA -0.052 53.910 54.000 -0.064 0.000 0.888 456 D CB 0.069 40.840 40.800 -0.048 0.000 1.397 456 D HN 1.299 nan 8.370 nan 0.000 0.461 457 I N -2.511 118.010 120.570 -0.082 0.000 2.546 457 I HA 0.168 4.338 4.170 -0.000 0.000 0.255 457 I C 1.800 177.814 176.117 -0.172 0.000 1.163 457 I CA 1.198 62.459 61.300 -0.066 0.000 1.457 457 I CB -0.677 37.233 38.000 -0.150 0.000 1.092 457 I HN 0.427 nan 8.210 nan 0.000 0.434 458 G N 2.038 110.754 108.800 -0.140 0.000 2.432 458 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.219 458 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.219 458 G C 1.616 176.436 174.900 -0.133 0.000 1.135 458 G CA 1.001 46.031 45.100 -0.117 0.000 0.767 458 G HN 0.421 nan 8.290 nan 0.000 0.550 459 L N 0.109 121.239 121.223 -0.156 0.000 2.049 459 L HA 0.246 4.586 4.340 -0.000 0.000 0.203 459 L C 2.504 179.218 176.870 -0.261 0.000 1.074 459 L CA 1.338 56.082 54.840 -0.160 0.000 0.749 459 L CB -0.259 41.722 42.059 -0.130 0.000 0.907 459 L HN 0.144 nan 8.230 nan 0.000 0.439 460 L N -1.630 119.308 121.223 -0.476 0.000 2.341 460 L HA 0.031 4.371 4.340 -0.000 0.000 0.214 460 L C 0.264 176.363 176.870 -1.285 0.000 1.115 460 L CA 0.387 54.715 54.840 -0.853 0.000 0.820 460 L CB -0.163 41.140 42.059 -1.260 0.000 0.944 460 L HN 0.176 nan 8.230 nan 0.000 0.452 461 F N 0.869 120.507 119.950 -0.519 0.000 2.627 461 F HA 0.344 4.870 4.527 -0.000 0.000 0.329 461 F C -2.143 173.434 175.800 -0.372 0.000 1.378 461 F CA -2.706 54.760 58.000 -0.891 0.000 1.134 461 F CB -0.130 37.945 39.000 -1.542 0.000 1.229 461 F HN -0.131 nan 8.300 nan 0.000 0.537 462 P HA 0.114 nan 4.420 nan 0.000 0.276 462 P C 0.118 177.541 177.300 0.205 0.000 1.230 462 P CA -0.092 63.053 63.100 0.075 0.000 0.776 462 P CB 1.423 33.159 31.700 0.061 0.000 0.888 463 D N 0.737 121.225 120.400 0.148 0.000 2.218 463 D HA -0.182 4.458 4.640 -0.000 0.000 0.204 463 D C 1.274 177.663 176.300 0.148 0.000 0.976 463 D CA 1.588 55.697 54.000 0.182 0.000 0.853 463 D CB -1.197 39.672 40.800 0.114 0.000 0.939 463 D HN 0.335 nan 8.370 nan 0.000 0.481 464 T N -1.372 113.244 114.554 0.103 0.000 2.849 464 T HA -0.218 4.131 4.350 -0.000 0.000 0.270 464 T C 0.833 175.564 174.700 0.051 0.000 1.066 464 T CA 1.144 63.280 62.100 0.061 0.000 1.130 464 T CB -0.589 68.304 68.868 0.042 0.000 0.864 464 T HN 0.228 nan 8.240 nan 0.000 0.481 465 D N 2.307 122.764 120.400 0.095 0.000 2.389 465 D HA 0.122 4.762 4.640 -0.000 0.000 0.247 465 D C -1.698 174.542 176.300 -0.102 0.000 1.128 465 D CA -2.483 51.507 54.000 -0.016 0.000 0.884 465 D CB 1.482 42.284 40.800 0.003 0.000 1.194 465 D HN -0.041 nan 8.370 nan 0.000 0.441 466 P HA -0.139 nan 4.420 nan 0.000 0.213 466 P C 0.994 178.168 177.300 -0.209 0.000 1.170 466 P CA 1.521 64.538 63.100 -0.139 0.000 0.898 466 P CB 0.045 31.662 31.700 -0.138 0.000 0.787 467 R N -1.395 118.818 120.500 -0.479 0.000 2.276 467 R HA -0.151 4.189 4.340 -0.000 0.000 0.243 467 R C 1.976 178.141 176.300 -0.226 0.000 1.161 467 R CA 1.538 57.291 56.100 -0.579 0.000 1.007 467 R CB -1.032 28.602 30.300 -1.111 0.000 0.867 467 R HN 0.438 nan 8.270 nan 0.000 0.472 468 W N 0.394 121.801 121.300 0.179 0.000 2.907 468 W HA 0.211 4.871 4.660 -0.000 0.000 0.271 468 W C 0.681 177.328 176.519 0.212 0.000 1.253 468 W CA -1.209 56.303 57.345 0.280 0.000 1.501 468 W CB 0.337 29.944 29.460 0.244 0.000 1.047 468 W HN -0.185 nan 8.180 nan 0.000 0.610 469 R N 1.150 121.828 120.500 0.296 0.000 2.404 469 R HA 0.235 4.575 4.340 -0.000 0.000 0.315 469 R C 1.102 177.481 176.300 0.132 0.000 1.032 469 R CA 1.370 57.577 56.100 0.179 0.000 0.992 469 R CB 0.149 30.504 30.300 0.092 0.000 0.959 469 R HN 0.247 nan 8.270 nan 0.000 0.428 470 G N 2.297 111.167 108.800 0.118 0.000 2.212 470 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.266 470 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.266 470 G C -0.121 174.804 174.900 0.041 0.000 0.978 470 G CA 0.040 45.178 45.100 0.062 0.000 0.632 470 G HN 0.541 nan 8.290 nan 0.000 0.537 471 E N 1.005 121.266 120.200 0.101 0.000 2.373 471 E HA 0.283 4.632 4.350 -0.000 0.000 0.267 471 E C 1.019 177.494 176.600 -0.209 0.000 1.032 471 E CA -0.274 56.115 56.400 -0.017 0.000 0.889 471 E CB 0.569 30.319 29.700 0.083 0.000 0.984 471 E HN 0.350 nan 8.360 nan 0.000 0.425 472 R N 1.025 121.346 120.500 -0.298 0.000 2.641 472 R HA 0.097 4.437 4.340 -0.000 0.000 0.269 472 R C 1.146 177.053 176.300 -0.655 0.000 1.074 472 R CA -0.049 55.811 56.100 -0.400 0.000 1.133 472 R CB 0.529 30.641 30.300 -0.313 0.000 1.029 472 R HN 0.470 nan 8.270 nan 0.000 0.488 473 S N 1.462 116.832 115.700 -0.549 0.000 2.474 473 S HA -0.142 4.328 4.470 -0.000 0.000 0.235 473 S C 1.523 175.826 174.600 -0.495 0.000 0.997 473 S CA 1.284 59.129 58.200 -0.591 0.000 0.949 473 S CB -0.088 63.067 63.200 -0.075 0.000 0.766 473 S HN 0.667 nan 8.310 nan 0.000 0.517 474 E N 1.251 121.245 120.200 -0.344 0.000 2.265 474 E HA -0.106 4.244 4.350 -0.000 0.000 0.196 474 E C 1.608 178.053 176.600 -0.258 0.000 0.996 474 E CA 1.040 57.306 56.400 -0.222 0.000 0.832 474 E CB -0.385 29.231 29.700 -0.139 0.000 0.756 474 E HN 0.371 nan 8.360 nan 0.000 0.491 475 V N 0.870 120.531 119.914 -0.421 0.000 2.358 475 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 475 V C 2.056 177.968 176.094 -0.304 0.000 1.047 475 V CA 1.642 63.767 62.300 -0.292 0.000 1.035 475 V CB -0.708 30.982 31.823 -0.221 0.000 0.658 475 V HN 0.196 nan 8.190 nan 0.000 0.452 476 F N -0.268 119.365 119.950 -0.528 0.000 2.146 476 F HA -0.096 4.431 4.527 -0.000 0.000 0.298 476 F C 2.102 177.622 175.800 -0.466 0.000 1.096 476 F CA 0.832 58.203 58.000 -1.049 0.000 1.275 476 F CB -1.438 36.789 39.000 -1.288 0.000 1.008 476 F HN 0.107 nan 8.300 nan 0.000 0.480 477 L N 0.339 121.499 121.223 -0.104 0.000 2.012 477 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 477 L C 2.484 179.354 176.870 -0.000 0.000 1.073 477 L CA 1.765 56.592 54.840 -0.021 0.000 0.748 477 L CB -0.520 41.526 42.059 -0.020 0.000 0.891 477 L HN -0.086 nan 8.230 nan 0.000 0.431 478 R N -0.718 119.769 120.500 -0.021 0.000 2.148 478 R HA -0.120 4.220 4.340 -0.000 0.000 0.223 478 R C 2.146 178.482 176.300 0.060 0.000 1.088 478 R CA 0.994 57.104 56.100 0.016 0.000 0.985 478 R CB -0.149 30.154 30.300 0.006 0.000 0.880 478 R HN 0.495 nan 8.270 nan 0.000 0.451 479 E N 0.041 120.297 120.200 0.093 0.000 2.107 479 E HA -0.055 4.295 4.350 -0.000 0.000 0.191 479 E C 1.665 178.366 176.600 0.169 0.000 0.982 479 E CA 1.386 57.896 56.400 0.183 0.000 0.809 479 E CB -0.127 29.770 29.700 0.329 0.000 0.756 479 E HN 0.284 nan 8.360 nan 0.000 0.459 480 A N 0.514 123.434 122.820 0.167 0.000 1.902 480 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 480 A C 2.280 179.902 177.584 0.063 0.000 1.181 480 A CA 1.792 53.904 52.037 0.125 0.000 0.623 480 A CB -0.587 18.491 19.000 0.131 0.000 0.818 480 A HN 0.371 nan 8.150 nan 0.000 0.443 481 M N -1.282 118.350 119.600 0.053 0.000 2.108 481 M HA -0.185 4.295 4.480 -0.000 0.000 0.261 481 M C 2.403 178.710 176.300 0.013 0.000 1.066 481 M CA 2.036 57.353 55.300 0.028 0.000 1.107 481 M CB -0.321 32.296 32.600 0.028 0.000 1.356 481 M HN 0.488 nan 8.290 nan 0.000 0.406 482 R N 0.866 121.385 120.500 0.033 0.000 2.081 482 R HA -0.143 4.197 4.340 -0.000 0.000 0.235 482 R C 1.974 178.271 176.300 -0.005 0.000 1.131 482 R CA 1.424 57.538 56.100 0.023 0.000 0.960 482 R CB -0.311 30.022 30.300 0.054 0.000 0.856 482 R HN 0.377 nan 8.270 nan 0.000 0.436 483 L N 0.591 121.815 121.223 0.001 0.000 2.046 483 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 483 L C 2.571 179.354 176.870 -0.145 0.000 1.077 483 L CA 1.339 56.154 54.840 -0.042 0.000 0.747 483 L CB -0.507 41.545 42.059 -0.012 0.000 0.896 483 L HN 0.214 nan 8.230 nan 0.000 0.432 484 V N -3.250 116.558 119.914 -0.177 0.000 2.453 484 V HA -0.149 3.971 4.120 -0.000 0.000 0.247 484 V C 2.029 177.912 176.094 -0.352 0.000 1.048 484 V CA 1.232 63.275 62.300 -0.428 0.000 1.049 484 V CB -0.634 31.015 31.823 -0.291 0.000 0.672 484 V HN 0.401 nan 8.190 nan 0.000 0.457 485 E N 1.482 121.588 120.200 -0.157 0.000 2.085 485 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 485 E C 2.321 178.865 176.600 -0.094 0.000 0.994 485 E CA 1.538 57.883 56.400 -0.092 0.000 0.801 485 E CB -0.433 29.244 29.700 -0.039 0.000 0.743 485 E HN 0.727 nan 8.360 nan 0.000 0.453 486 A N 0.865 123.627 122.820 -0.096 0.000 2.121 486 A HA -0.115 4.204 4.320 -0.000 0.000 0.218 486 A C 1.774 179.302 177.584 -0.094 0.000 1.154 486 A CA 0.901 52.895 52.037 -0.072 0.000 0.679 486 A CB -0.168 18.802 19.000 -0.051 0.000 0.795 486 A HN 0.055 nan 8.150 nan 0.000 0.458 487 R N -1.593 118.797 120.500 -0.185 0.000 2.388 487 R HA 0.277 4.617 4.340 -0.000 0.000 0.247 487 R C 1.089 177.329 176.300 -0.101 0.000 0.931 487 R CA 0.519 56.511 56.100 -0.180 0.000 1.082 487 R CB 0.157 30.241 30.300 -0.361 0.000 1.135 487 R HN 0.600 nan 8.270 nan 0.000 0.525 488 G N 0.254 109.007 108.800 -0.078 0.000 2.176 488 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.232 488 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.232 488 G C 0.235 175.156 174.900 0.035 0.000 0.986 488 G CA -0.098 45.002 45.100 0.001 0.000 0.643 488 G HN 0.466 nan 8.290 nan 0.000 0.522 489 A N -0.305 122.505 122.820 -0.018 0.000 2.462 489 A HA 0.659 4.979 4.320 -0.000 0.000 0.243 489 A C 0.306 177.925 177.584 0.058 0.000 1.076 489 A CA 0.629 52.720 52.037 0.091 0.000 0.773 489 A CB 0.370 19.418 19.000 0.080 0.000 1.010 489 A HN 0.386 nan 8.150 nan 0.000 0.493 490 K N 1.810 122.259 120.400 0.083 0.000 2.521 490 K HA 0.393 4.713 4.320 -0.000 0.000 0.248 490 K C -0.838 175.801 176.600 0.064 0.000 0.978 490 K CA -0.401 55.920 56.287 0.056 0.000 0.947 490 K CB 1.351 33.878 32.500 0.044 0.000 1.165 490 K HN 0.566 nan 8.250 nan 0.000 0.445 491 L N 3.709 124.967 121.223 0.059 0.000 2.559 491 L HA 0.063 4.403 4.340 -0.000 0.000 0.274 491 L C 0.374 177.271 176.870 0.045 0.000 1.205 491 L CA 0.432 55.308 54.840 0.060 0.000 0.907 491 L CB 0.380 42.470 42.059 0.052 0.000 1.153 491 L HN 0.798 nan 8.230 nan 0.000 0.490 492 L N 3.438 124.687 121.223 0.044 0.000 2.609 492 L HA 0.411 4.751 4.340 -0.000 0.000 0.230 492 L C 0.183 177.070 176.870 0.029 0.000 1.064 492 L CA 0.521 55.380 54.840 0.033 0.000 0.873 492 L CB 0.093 42.170 42.059 0.030 0.000 1.139 492 L HN 0.820 nan 8.230 nan 0.000 0.490 493 Q N -0.332 119.488 119.800 0.032 0.000 2.545 493 Q HA 0.651 4.991 4.340 -0.000 0.000 0.273 493 Q C -2.032 173.987 176.000 0.033 0.000 0.975 493 Q CA -0.194 55.626 55.803 0.028 0.000 0.876 493 Q CB 1.998 30.750 28.738 0.024 0.000 1.472 493 Q HN 0.207 nan 8.270 nan 0.000 0.389 494 A N 1.709 124.546 122.820 0.028 0.000 2.398 494 A HA 0.776 5.096 4.320 -0.000 0.000 0.301 494 A C -1.382 176.217 177.584 0.025 0.000 1.041 494 A CA -0.393 51.663 52.037 0.032 0.000 0.711 494 A CB 2.159 21.178 19.000 0.032 0.000 1.240 494 A HN 0.400 nan 8.150 nan 0.000 0.420 495 S N 2.385 118.104 115.700 0.032 0.000 2.647 495 S HA 0.772 5.241 4.470 -0.000 0.000 0.300 495 S C -0.817 173.803 174.600 0.033 0.000 1.129 495 S CA -0.521 57.694 58.200 0.024 0.000 1.029 495 S CB 0.229 63.445 63.200 0.026 0.000 1.007 495 S HN 1.476 nan 8.310 nan 0.000 0.484 496 L N 2.219 123.455 121.223 0.022 0.000 2.469 496 L HA 0.945 5.285 4.340 -0.000 0.000 0.256 496 L C -1.744 175.145 176.870 0.032 0.000 1.006 496 L CA -1.130 53.729 54.840 0.033 0.000 0.832 496 L CB 1.901 43.980 42.059 0.033 0.000 1.421 496 L HN 0.312 nan 8.230 nan 0.000 0.410 497 V N 2.650 122.594 119.914 0.051 0.000 2.448 497 V HA 0.497 4.617 4.120 -0.000 0.000 0.295 497 V C -0.039 176.116 176.094 0.101 0.000 1.025 497 V CA -0.361 61.978 62.300 0.067 0.000 0.859 497 V CB 1.590 33.450 31.823 0.062 0.000 0.988 497 V HN 0.583 nan 8.190 nan 0.000 0.431 498 L N 3.976 125.301 121.223 0.170 0.000 2.295 498 L HA 0.673 5.013 4.340 -0.000 0.000 0.285 498 L C 0.025 176.986 176.870 0.151 0.000 1.035 498 L CA -0.215 54.726 54.840 0.168 0.000 0.806 498 L CB 1.802 43.991 42.059 0.217 0.000 1.214 498 L HN 0.568 nan 8.230 nan 0.000 0.426 499 T N 5.176 119.790 114.554 0.099 0.000 2.812 499 T HA 0.762 5.112 4.350 -0.000 0.000 0.282 499 T C -0.554 174.185 174.700 0.064 0.000 0.990 499 T CA -0.514 61.635 62.100 0.081 0.000 0.960 499 T CB 1.369 70.276 68.868 0.066 0.000 0.948 499 T HN 0.565 nan 8.240 nan 0.000 0.438 500 L N 0.262 121.516 121.223 0.051 0.000 2.731 500 L HA 0.574 4.914 4.340 -0.000 0.000 0.256 500 L C -0.996 175.889 176.870 0.024 0.000 0.947 500 L CA -1.042 53.821 54.840 0.038 0.000 0.914 500 L CB 1.697 43.770 42.059 0.024 0.000 1.470 500 L HN 0.215 nan 8.230 nan 0.000 0.421 501 D N 1.078 121.492 120.400 0.025 0.000 2.249 501 D HA 0.046 4.685 4.640 -0.000 0.000 0.205 501 D C 0.254 176.556 176.300 0.004 0.000 0.962 501 D CA 1.088 55.099 54.000 0.018 0.000 0.860 501 D CB 0.193 41.006 40.800 0.022 0.000 0.955 501 D HN 0.630 nan 8.370 nan 0.000 0.505 502 R N -0.297 120.201 120.500 -0.003 0.000 2.663 502 R HA 0.468 4.808 4.340 -0.000 0.000 0.267 502 R C -3.171 173.114 176.300 -0.025 0.000 1.038 502 R CA -1.429 54.662 56.100 -0.015 0.000 0.886 502 R CB 1.375 31.668 30.300 -0.010 0.000 1.249 502 R HN -0.217 nan 8.270 nan 0.000 0.463 503 P HA 0.182 nan 4.420 nan 0.000 0.279 503 P C -0.985 176.288 177.300 -0.046 0.000 1.282 503 P CA -0.593 62.490 63.100 -0.028 0.000 0.788 503 P CB 0.802 32.495 31.700 -0.012 0.000 1.139 504 K N 0.426 120.799 120.400 -0.045 0.000 2.401 504 K HA 0.148 4.468 4.320 -0.000 0.000 0.278 504 K C 1.033 177.554 176.600 -0.132 0.000 1.018 504 K CA -0.049 56.192 56.287 -0.077 0.000 0.981 504 K CB 0.175 32.639 32.500 -0.061 0.000 0.933 504 K HN 0.381 nan 8.250 nan 0.000 0.477 505 L N 2.061 123.113 121.223 -0.285 0.000 2.513 505 L HA 0.052 4.392 4.340 -0.000 0.000 0.222 505 L C 2.161 178.779 176.870 -0.420 0.000 1.096 505 L CA 0.255 54.780 54.840 -0.525 0.000 0.857 505 L CB -0.105 41.181 42.059 -1.289 0.000 1.026 505 L HN 0.979 nan 8.230 nan 0.000 0.469 506 G N 2.167 110.875 108.800 -0.153 0.000 2.574 506 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.220 506 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.220 506 G C -0.709 174.175 174.900 -0.028 0.000 1.173 506 G CA 0.969 46.119 45.100 0.084 0.000 0.772 506 G HN 0.317 nan 8.290 nan 0.000 0.585 507 P HA 0.028 nan 4.420 nan 0.000 0.230 507 P C 0.463 177.531 177.300 -0.387 0.000 1.158 507 P CA 0.926 63.825 63.100 -0.335 0.000 0.769 507 P CB -0.036 31.362 31.700 -0.503 0.000 0.807 508 H N -2.429 116.636 119.070 -0.009 0.000 2.542 508 H HA 0.272 4.828 4.556 -0.000 0.000 0.283 508 H C 1.937 177.316 175.328 0.085 0.000 1.059 508 H CA -0.361 55.688 56.048 0.001 0.000 1.162 508 H CB 0.136 29.859 29.762 -0.064 0.000 1.539 508 H HN -0.070 nan 8.280 nan 0.000 0.543 509 R N 1.776 122.414 120.500 0.230 0.000 2.094 509 R HA -0.201 4.139 4.340 -0.000 0.000 0.239 509 R C 2.150 178.562 176.300 0.187 0.000 1.137 509 R CA 1.934 58.226 56.100 0.320 0.000 0.943 509 R CB 0.053 30.509 30.300 0.259 0.000 0.850 509 R HN 0.245 nan 8.270 nan 0.000 0.433 510 K N -0.280 120.192 120.400 0.120 0.000 2.026 510 K HA -0.134 4.186 4.320 -0.000 0.000 0.208 510 K C 1.938 178.588 176.600 0.083 0.000 1.048 510 K CA 1.544 57.880 56.287 0.081 0.000 0.929 510 K CB -0.210 32.325 32.500 0.057 0.000 0.713 510 K HN 0.262 nan 8.250 nan 0.000 0.439 511 A N 1.394 124.272 122.820 0.098 0.000 1.902 511 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 511 A C 2.160 179.792 177.584 0.079 0.000 1.181 511 A CA 1.358 53.442 52.037 0.079 0.000 0.623 511 A CB -0.602 18.446 19.000 0.081 0.000 0.818 511 A HN 0.341 nan 8.150 nan 0.000 0.443 512 L N -0.695 120.599 121.223 0.119 0.000 2.056 512 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 512 L C 2.529 179.462 176.870 0.104 0.000 1.078 512 L CA 1.042 55.957 54.840 0.124 0.000 0.749 512 L CB -0.512 41.676 42.059 0.215 0.000 0.901 512 L HN 0.245 nan 8.230 nan 0.000 0.433 513 V N -0.364 119.610 119.914 0.101 0.000 2.358 513 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 513 V C 2.078 178.199 176.094 0.044 0.000 1.047 513 V CA 1.790 64.126 62.300 0.060 0.000 1.035 513 V CB -0.513 31.334 31.823 0.041 0.000 0.658 513 V HN 0.404 nan 8.190 nan 0.000 0.452 514 D N -0.145 120.282 120.400 0.045 0.000 2.123 514 D HA -0.172 4.468 4.640 -0.000 0.000 0.196 514 D C 2.414 178.731 176.300 0.029 0.000 0.992 514 D CA 1.869 55.889 54.000 0.033 0.000 0.833 514 D CB -0.311 40.508 40.800 0.033 0.000 0.954 514 D HN 0.435 nan 8.370 nan 0.000 0.455 515 S N -0.520 115.200 115.700 0.033 0.000 2.355 515 S HA -0.047 4.423 4.470 -0.000 0.000 0.222 515 S C 2.088 176.702 174.600 0.023 0.000 1.031 515 S CA 0.521 58.736 58.200 0.025 0.000 0.993 515 S CB -0.266 62.948 63.200 0.024 0.000 0.859 515 S HN 0.192 nan 8.310 nan 0.000 0.453 516 L N 1.143 122.385 121.223 0.032 0.000 2.083 516 L HA -0.056 4.284 4.340 -0.000 0.000 0.209 516 L C 2.918 179.802 176.870 0.023 0.000 1.083 516 L CA 1.418 56.276 54.840 0.029 0.000 0.752 516 L CB -0.801 41.280 42.059 0.036 0.000 0.899 516 L HN 0.414 nan 8.230 nan 0.000 0.433 517 S N -0.138 115.576 115.700 0.023 0.000 2.368 517 S HA -0.228 4.242 4.470 -0.000 0.000 0.225 517 S C 2.214 176.824 174.600 0.016 0.000 1.030 517 S CA 1.343 59.554 58.200 0.019 0.000 0.999 517 S CB -0.115 63.096 63.200 0.018 0.000 0.844 517 S HN 0.316 nan 8.310 nan 0.000 0.459 518 R N -0.358 120.151 120.500 0.015 0.000 2.073 518 R HA 0.030 4.370 4.340 -0.000 0.000 0.229 518 R C 2.140 178.445 176.300 0.009 0.000 1.120 518 R CA 1.094 57.201 56.100 0.011 0.000 0.967 518 R CB -0.386 29.920 30.300 0.010 0.000 0.862 518 R HN 0.355 nan 8.270 nan 0.000 0.436 519 L N 0.520 121.747 121.223 0.008 0.000 2.012 519 L HA -0.113 4.227 4.340 -0.000 0.000 0.210 519 L C 2.113 178.988 176.870 0.009 0.000 1.073 519 L CA 1.819 56.662 54.840 0.004 0.000 0.748 519 L CB -0.441 41.619 42.059 0.001 0.000 0.891 519 L HN 0.256 nan 8.230 nan 0.000 0.431 520 M N -1.727 117.882 119.600 0.015 0.000 2.428 520 M HA 0.096 4.576 4.480 -0.000 0.000 0.239 520 M C 0.089 176.400 176.300 0.019 0.000 1.121 520 M CA 0.043 55.354 55.300 0.019 0.000 1.019 520 M CB 0.317 32.931 32.600 0.024 0.000 1.485 520 M HN 0.078 nan 8.290 nan 0.000 0.484 521 R N 0.951 121.460 120.500 0.016 0.000 3.336 521 R HA -0.142 4.198 4.340 -0.000 0.000 0.260 521 R C -1.227 175.083 176.300 0.017 0.000 1.032 521 R CA 0.348 56.457 56.100 0.015 0.000 0.693 521 R CB -2.387 27.922 30.300 0.014 0.000 1.134 521 R HN 0.366 nan 8.270 nan 0.000 0.433 522 L N 0.633 121.866 121.223 0.017 0.000 2.342 522 L HA 0.608 4.948 4.340 -0.000 0.000 0.271 522 L C -1.794 175.084 176.870 0.014 0.000 1.008 522 L CA -2.445 52.405 54.840 0.017 0.000 0.818 522 L CB 1.736 43.806 42.059 0.019 0.000 1.296 522 L HN -0.142 nan 8.230 nan 0.000 0.427 523 P HA 0.058 nan 4.420 nan 0.000 0.272 523 P C -0.291 177.015 177.300 0.010 0.000 1.223 523 P CA -0.319 62.788 63.100 0.011 0.000 0.784 523 P CB 0.746 32.452 31.700 0.010 0.000 0.923 524 Q N 1.184 120.989 119.800 0.009 0.000 2.234 524 Q HA -0.161 4.179 4.340 -0.000 0.000 0.206 524 Q C 1.315 177.317 176.000 0.003 0.000 0.980 524 Q CA 1.648 57.455 55.803 0.007 0.000 0.869 524 Q CB -0.278 28.465 28.738 0.008 0.000 0.912 524 Q HN 0.655 nan 8.270 nan 0.000 0.436 525 D N -0.410 119.991 120.400 0.002 0.000 2.371 525 D HA -0.125 4.515 4.640 -0.000 0.000 0.221 525 D C 1.110 177.410 176.300 0.000 0.000 0.986 525 D CA 0.396 54.396 54.000 -0.001 0.000 0.899 525 D CB 0.056 40.856 40.800 0.000 0.000 0.902 525 D HN 0.039 nan 8.370 nan 0.000 0.530 526 R N 0.279 120.781 120.500 0.004 0.000 2.509 526 R HA 0.255 4.594 4.340 -0.000 0.000 0.300 526 R C -0.027 176.279 176.300 0.009 0.000 0.985 526 R CA -0.345 55.760 56.100 0.008 0.000 1.092 526 R CB 0.926 31.233 30.300 0.012 0.000 1.237 526 R HN 0.193 nan 8.270 nan 0.000 0.546 527 I N 0.967 121.540 120.570 0.005 0.000 2.330 527 I HA 0.267 4.437 4.170 -0.000 0.000 0.286 527 I C 0.509 176.619 176.117 -0.011 0.000 1.025 527 I CA -0.503 60.799 61.300 0.004 0.000 1.197 527 I CB 1.259 39.264 38.000 0.009 0.000 1.358 527 I HN -0.046 nan 8.210 nan 0.000 0.467 528 G N 7.225 116.017 108.800 -0.013 0.000 2.655 528 G HA2 0.478 4.438 3.960 -0.000 0.000 0.334 528 G HA3 0.478 4.438 3.960 -0.000 0.000 0.334 528 G C -0.940 173.929 174.900 -0.052 0.000 1.099 528 G CA -0.263 44.818 45.100 -0.033 0.000 1.075 528 G HN 0.410 nan 8.290 nan 0.000 0.463 529 L N 3.436 124.599 121.223 -0.101 0.000 2.313 529 L HA 0.814 5.154 4.340 -0.000 0.000 0.283 529 L C 0.299 176.962 176.870 -0.345 0.000 1.013 529 L CA -0.349 54.398 54.840 -0.155 0.000 0.816 529 L CB 1.937 43.929 42.059 -0.112 0.000 1.236 529 L HN 0.436 nan 8.230 nan 0.000 0.419 530 T N 1.040 115.412 114.554 -0.303 0.000 2.907 530 T HA 0.714 5.063 4.350 -0.000 0.000 0.292 530 T C -0.705 173.851 174.700 -0.240 0.000 1.043 530 T CA -0.528 61.343 62.100 -0.380 0.000 1.003 530 T CB 1.158 69.933 68.868 -0.155 0.000 1.084 530 T HN 0.196 nan 8.240 nan 0.000 0.483 531 F N 1.215 121.177 119.950 0.021 0.000 2.495 531 F HA 0.760 5.287 4.527 -0.000 0.000 0.327 531 F C 0.447 176.259 175.800 0.020 0.000 1.103 531 F CA -1.271 56.743 58.000 0.022 0.000 0.949 531 F CB 1.896 40.909 39.000 0.022 0.000 1.142 531 F HN 0.395 nan 8.300 nan 0.000 0.457 532 K N 0.586 121.116 120.400 0.217 0.000 2.443 532 K HA 0.558 4.878 4.320 -0.000 0.000 0.251 532 K C -0.372 176.284 176.600 0.094 0.000 0.972 532 K CA -0.720 55.641 56.287 0.124 0.000 0.833 532 K CB 2.174 34.726 32.500 0.087 0.000 1.317 532 K HN 0.724 nan 8.250 nan 0.000 0.441 533 T N -2.768 111.825 114.554 0.066 0.000 2.927 533 T HA 0.178 4.527 4.350 -0.000 0.000 0.281 533 T C 1.090 175.815 174.700 0.042 0.000 0.998 533 T CA -0.406 61.722 62.100 0.047 0.000 1.019 533 T CB 1.047 69.935 68.868 0.034 0.000 1.061 533 T HN 0.480 nan 8.240 nan 0.000 0.518 534 S N -0.338 115.384 115.700 0.037 0.000 2.593 534 S HA 0.061 4.531 4.470 -0.000 0.000 0.217 534 S C 0.476 175.090 174.600 0.024 0.000 0.966 534 S CA 0.038 58.256 58.200 0.031 0.000 0.914 534 S CB -0.763 62.455 63.200 0.031 0.000 0.776 534 S HN 0.792 nan 8.310 nan 0.000 0.523 535 E N 0.228 120.442 120.200 0.024 0.000 2.586 535 E HA -0.227 4.123 4.350 -0.000 0.000 0.259 535 E C 0.949 177.558 176.600 0.016 0.000 1.107 535 E CA 0.922 57.333 56.400 0.019 0.000 0.754 535 E CB -2.234 27.477 29.700 0.017 0.000 1.335 535 E HN 1.166 nan 8.360 nan 0.000 0.411 536 G N -0.748 108.063 108.800 0.018 0.000 2.179 536 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.260 536 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.260 536 G C 0.778 175.687 174.900 0.015 0.000 0.977 536 G CA 0.534 45.644 45.100 0.018 0.000 0.641 536 G HN 0.317 nan 8.290 nan 0.000 0.533 537 L N 0.470 121.701 121.223 0.013 0.000 2.093 537 L HA 0.584 4.924 4.340 -0.000 0.000 0.208 537 L C 1.878 178.749 176.870 0.002 0.000 1.085 537 L CA 2.794 57.637 54.840 0.004 0.000 0.755 537 L CB -0.235 41.825 42.059 0.001 0.000 0.904 537 L HN 1.205 nan 8.230 nan 0.000 0.435 538 A N -1.221 121.609 122.820 0.018 0.000 3.307 538 A HA 0.493 4.812 4.320 -0.000 0.000 0.289 538 A C -2.024 175.608 177.584 0.081 0.000 1.138 538 A CA -0.485 51.571 52.037 0.032 0.000 0.860 538 A CB -0.032 18.963 19.000 -0.009 0.000 1.318 538 A HN 0.125 nan 8.150 nan 0.000 0.551 539 P HA 0.019 nan 4.420 nan 0.000 0.237 539 P C 0.715 178.061 177.300 0.077 0.000 1.178 539 P CA 1.015 64.153 63.100 0.063 0.000 0.766 539 P CB 0.464 32.191 31.700 0.044 0.000 0.876 540 S N -1.554 114.231 115.700 0.142 0.000 2.749 540 S HA 0.176 4.646 4.470 -0.000 0.000 0.246 540 S C 0.159 174.766 174.600 0.011 0.000 1.023 540 S CA -0.376 57.873 58.200 0.081 0.000 1.012 540 S CB -0.107 63.131 63.200 0.065 0.000 0.942 540 S HN 0.267 nan 8.310 nan 0.000 0.531 541 H N -0.094 118.986 119.070 0.017 0.000 2.747 541 H HA 0.509 5.065 4.556 -0.000 0.000 0.371 541 H C -0.976 174.368 175.328 0.026 0.000 1.161 541 H CA -0.573 55.490 56.048 0.024 0.000 1.167 541 H CB 2.102 31.872 29.762 0.014 0.000 1.732 541 H HN 0.080 nan 8.280 nan 0.000 0.544 542 V N 2.106 122.105 119.914 0.142 0.000 2.532 542 V HA 0.314 4.434 4.120 -0.000 0.000 0.295 542 V C -0.955 175.206 176.094 0.111 0.000 1.041 542 V CA -0.247 62.117 62.300 0.107 0.000 0.926 542 V CB 1.682 33.552 31.823 0.078 0.000 0.992 542 V HN 0.778 nan 8.190 nan 0.000 0.457 543 Q N 4.195 124.043 119.800 0.079 0.000 2.397 543 Q HA 0.852 5.192 4.340 -0.000 0.000 0.275 543 Q C -1.132 174.897 176.000 0.049 0.000 1.090 543 Q CA -0.675 55.159 55.803 0.052 0.000 0.809 543 Q CB 2.404 31.165 28.738 0.038 0.000 1.362 543 Q HN 1.045 nan 8.270 nan 0.000 0.431 544 A N 2.033 124.869 122.820 0.028 0.000 2.486 544 A HA 0.808 5.128 4.320 -0.000 0.000 0.300 544 A C -1.300 176.274 177.584 -0.015 0.000 1.048 544 A CA -0.693 51.360 52.037 0.027 0.000 0.696 544 A CB 1.545 20.567 19.000 0.037 0.000 1.278 544 A HN 0.685 nan 8.150 nan 0.000 0.405 545 R N 0.530 121.022 120.500 -0.014 0.000 2.574 545 R HA 0.723 5.063 4.340 -0.000 0.000 0.288 545 R C -0.882 175.379 176.300 -0.065 0.000 1.004 545 R CA -0.471 55.578 56.100 -0.086 0.000 0.895 545 R CB 2.463 32.772 30.300 0.016 0.000 1.191 545 R HN 1.016 nan 8.270 nan 0.000 0.444 546 A N 2.356 125.062 122.820 -0.189 0.000 2.475 546 A HA 0.718 5.038 4.320 -0.000 0.000 0.301 546 A C -1.063 176.519 177.584 -0.004 0.000 1.059 546 A CA -0.652 51.351 52.037 -0.057 0.000 0.710 546 A CB 1.894 20.868 19.000 -0.043 0.000 1.288 546 A HN 0.363 nan 8.150 nan 0.000 0.408 547 V N 2.027 122.001 119.914 0.101 0.000 2.495 547 V HA 0.659 4.778 4.120 -0.000 0.000 0.298 547 V C -0.014 176.131 176.094 0.085 0.000 1.031 547 V CA -0.482 61.908 62.300 0.151 0.000 0.871 547 V CB 1.471 33.396 31.823 0.170 0.000 0.988 547 V HN 1.148 nan 8.190 nan 0.000 0.432 548 V N 3.164 123.126 119.914 0.080 0.000 2.815 548 V HA 0.858 4.978 4.120 -0.000 0.000 0.314 548 V C -0.999 175.129 176.094 0.058 0.000 1.064 548 V CA -0.984 61.354 62.300 0.063 0.000 0.952 548 V CB 1.946 33.808 31.823 0.064 0.000 1.020 548 V HN 0.678 nan 8.190 nan 0.000 0.439 549 L N 3.757 125.009 121.223 0.049 0.000 2.385 549 L HA 0.881 5.221 4.340 -0.000 0.000 0.273 549 L C -1.201 175.697 176.870 0.048 0.000 0.990 549 L CA -0.307 54.557 54.840 0.040 0.000 0.821 549 L CB 1.500 43.577 42.059 0.031 0.000 1.279 549 L HN 0.792 nan 8.230 nan 0.000 0.412 550 L N 4.097 125.349 121.223 0.048 0.000 2.388 550 L HA 0.780 5.120 4.340 -0.000 0.000 0.264 550 L C -0.772 176.132 176.870 0.055 0.000 0.998 550 L CA -0.580 54.303 54.840 0.071 0.000 0.817 550 L CB 1.921 44.059 42.059 0.132 0.000 1.338 550 L HN 0.682 nan 8.230 nan 0.000 0.414 551 D N 0.000 120.436 120.400 0.060 0.000 6.856 551 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 551 D CA 0.000 54.029 54.000 0.048 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