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 3fuz_1_A DATA FIRST_RESID 415 DATA SEQUENCE ANRTLIVTTI LEEPYVMYRK SDKPLYGNDR FEGYCLDLLK ELSNILGFIY DATA SEQUENCE DVKLVPDGKY GAQNDKGEWN GMVKELIDHR ADLAVAPLTI TYVREKVIDF DATA SEQUENCE SKPFMTLGIS ILYRKXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXGTXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXPID SADDLAKQTK DATA SEQUENCE IEYGAVRDGS TMTFFKKSKI STYEKMWAFM SSRQQTALVR NSDEGIQRVL DATA SEQUENCE TTDYALLMES TSIEYVTQRN cNLTQIGGLI DSKGYGVGTP IGSPYRDKIT DATA SEQUENCE IAILQLQEEG KLHMMKEKWW RGNGcP 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 415 A HA 0.000 nan 4.320 nan 0.000 0.244 415 A C 0.000 177.617 177.584 0.056 0.000 1.274 415 A CA 0.000 52.063 52.037 0.043 0.000 0.836 415 A CB 0.000 19.023 19.000 0.037 0.000 0.831 416 N N 1.650 120.397 118.700 0.077 0.000 2.357 416 N HA 0.038 4.797 4.740 0.032 0.000 0.257 416 N C 0.446 176.008 175.510 0.087 0.000 1.250 416 N CA 0.278 53.388 53.050 0.101 0.000 0.862 416 N CB 0.423 39.001 38.487 0.152 0.000 1.066 416 N HN 0.755 nan 8.380 nan 0.000 0.468 417 R N 1.163 121.708 120.500 0.074 0.000 2.585 417 R HA -0.028 4.332 4.340 0.032 0.000 0.275 417 R C -0.393 175.932 176.300 0.041 0.000 1.018 417 R CA 0.177 56.307 56.100 0.049 0.000 1.072 417 R CB 0.215 30.539 30.300 0.041 0.000 0.953 417 R HN 0.413 nan 8.270 nan 0.000 0.419 418 T N 6.187 120.762 114.554 0.035 0.000 2.829 418 T HA 0.073 4.442 4.350 0.032 0.000 0.293 418 T C 0.408 175.104 174.700 -0.007 0.000 0.970 418 T CA -0.031 62.093 62.100 0.041 0.000 1.168 418 T CB 0.143 69.031 68.868 0.033 0.000 0.911 418 T HN 0.383 nan 8.240 nan 0.000 0.535 419 L N 4.298 125.493 121.223 -0.046 0.000 2.380 419 L HA 0.348 4.707 4.340 0.032 0.000 0.273 419 L C 0.526 177.355 176.870 -0.069 0.000 1.138 419 L CA -0.402 54.322 54.840 -0.193 0.000 0.832 419 L CB 0.356 42.080 42.059 -0.558 0.000 1.124 419 L HN 0.538 nan 8.230 nan 0.000 0.454 420 I N 3.692 124.203 120.570 -0.097 0.000 2.312 420 I HA 0.157 4.347 4.170 0.032 0.000 0.291 420 I C -0.200 175.865 176.117 -0.087 0.000 1.031 420 I CA -0.388 60.881 61.300 -0.052 0.000 1.293 420 I CB 1.374 39.346 38.000 -0.046 0.000 1.403 420 I HN 0.234 nan 8.210 nan 0.000 0.484 421 V N 5.506 125.392 119.914 -0.046 0.000 2.350 421 V HA 0.183 4.322 4.120 0.032 0.000 0.276 421 V C 0.465 176.497 176.094 -0.102 0.000 1.028 421 V CA -0.427 61.818 62.300 -0.091 0.000 0.860 421 V CB 1.448 33.221 31.823 -0.083 0.000 0.990 421 V HN 0.731 nan 8.190 nan 0.000 0.453 422 T N 4.152 118.631 114.554 -0.125 0.000 2.869 422 T HA 0.516 4.885 4.350 0.032 0.000 0.295 422 T C -0.059 174.539 174.700 -0.171 0.000 0.987 422 T CA 0.314 62.332 62.100 -0.137 0.000 1.109 422 T CB 0.990 69.783 68.868 -0.125 0.000 0.932 422 T HN 0.924 nan 8.240 nan 0.000 0.518 423 T N 3.530 117.955 114.554 -0.215 0.000 2.645 423 T HA 0.715 5.084 4.350 0.032 0.000 0.300 423 T C -1.765 172.749 174.700 -0.310 0.000 1.210 423 T CA -0.652 61.290 62.100 -0.263 0.000 1.034 423 T CB 1.060 69.749 68.868 -0.298 0.000 1.537 423 T HN 0.670 nan 8.240 nan 0.000 0.492 424 I N 1.175 121.537 120.570 -0.346 0.000 2.827 424 I HA 0.507 4.697 4.170 0.032 0.000 0.298 424 I C -1.353 174.584 176.117 -0.299 0.000 1.235 424 I CA -1.188 59.899 61.300 -0.355 0.000 1.021 424 I CB 1.767 39.440 38.000 -0.546 0.000 1.259 424 I HN 0.592 nan 8.210 nan 0.000 0.427 425 L N 5.649 126.728 121.223 -0.239 0.000 2.418 425 L HA 0.347 4.706 4.340 0.032 0.000 0.274 425 L C -0.541 176.280 176.870 -0.083 0.000 1.135 425 L CA 0.487 55.219 54.840 -0.180 0.000 0.870 425 L CB 0.298 42.273 42.059 -0.140 0.000 1.154 425 L HN 0.483 nan 8.230 nan 0.000 0.462 426 E N 2.680 122.855 120.200 -0.041 0.000 2.406 426 E HA 0.204 4.573 4.350 0.032 0.000 0.297 426 E C -1.349 175.289 176.600 0.063 0.000 0.917 426 E CA -0.468 55.972 56.400 0.068 0.000 0.795 426 E CB 1.204 30.977 29.700 0.121 0.000 1.285 426 E HN 0.466 nan 8.360 nan 0.000 0.400 427 E N 5.010 125.190 120.200 -0.033 0.000 2.354 427 E HA 0.179 4.548 4.350 0.032 0.000 0.269 427 E C -1.772 174.371 176.600 -0.762 0.000 1.036 427 E CA -1.645 54.571 56.400 -0.307 0.000 0.876 427 E CB 0.986 30.589 29.700 -0.162 0.000 1.009 427 E HN 0.324 nan 8.360 nan 0.000 0.416 428 P HA 0.049 nan 4.420 nan 0.000 0.254 428 P C -0.245 176.556 177.300 -0.831 0.000 1.620 428 P CA 0.201 62.672 63.100 -1.048 0.000 1.050 428 P CB 0.020 30.952 31.700 -1.280 0.000 1.539 429 Y N -0.337 119.701 120.300 -0.436 0.000 2.206 429 Y HA 0.080 4.648 4.550 0.029 0.000 0.292 429 Y C 1.305 177.010 175.900 -0.324 0.000 1.123 429 Y CA 0.641 58.574 58.100 -0.278 0.000 1.142 429 Y CB -0.035 38.339 38.460 -0.143 0.000 1.006 429 Y HN -0.267 nan 8.280 nan 0.000 0.518 430 V N 1.597 121.435 119.914 -0.127 0.000 2.567 430 V HA 0.362 4.501 4.120 0.032 0.000 0.298 430 V C -0.676 175.314 176.094 -0.174 0.000 1.047 430 V CA -0.880 61.304 62.300 -0.193 0.000 0.880 430 V CB 1.552 33.230 31.823 -0.242 0.000 1.009 430 V HN 0.131 nan 8.190 nan 0.000 0.429 431 M N 3.361 122.884 119.600 -0.128 0.000 2.531 431 M HA 0.584 5.084 4.480 0.032 0.000 0.286 431 M C -1.502 174.812 176.300 0.022 0.000 1.232 431 M CA -0.745 54.518 55.300 -0.062 0.000 0.877 431 M CB 2.945 35.532 32.600 -0.022 0.000 1.726 431 M HN 0.470 nan 8.290 nan 0.000 0.463 432 Y N 1.459 121.839 120.300 0.133 0.000 2.465 432 Y HA 0.203 4.773 4.550 0.034 0.000 0.331 432 Y C 0.684 176.604 175.900 0.033 0.000 1.102 432 Y CA 0.203 58.344 58.100 0.069 0.000 1.358 432 Y CB 0.191 38.665 38.460 0.024 0.000 1.213 432 Y HN 0.490 nan 8.280 nan 0.000 0.525 433 R N 3.649 124.244 120.500 0.159 0.000 2.590 433 R HA 0.136 4.496 4.340 0.032 0.000 0.274 433 R C -0.779 175.563 176.300 0.069 0.000 1.061 433 R CA -0.406 55.755 56.100 0.103 0.000 1.081 433 R CB 0.394 30.730 30.300 0.061 0.000 0.984 433 R HN 0.615 nan 8.270 nan 0.000 0.448 434 K N 2.121 122.557 120.400 0.060 0.000 2.248 434 K HA 0.194 4.533 4.320 0.032 0.000 0.281 434 K C -0.821 175.782 176.600 0.004 0.000 1.054 434 K CA -0.211 56.092 56.287 0.027 0.000 0.903 434 K CB 1.716 34.237 32.500 0.036 0.000 1.077 434 K HN 0.474 nan 8.250 nan 0.000 0.474 435 S N 1.569 117.254 115.700 -0.024 0.000 2.556 435 S HA 0.211 4.700 4.470 0.032 0.000 0.271 435 S C -0.605 173.969 174.600 -0.043 0.000 1.135 435 S CA -0.790 57.390 58.200 -0.033 0.000 0.858 435 S CB 1.159 64.329 63.200 -0.050 0.000 1.114 435 S HN 0.551 nan 8.310 nan 0.000 0.468 436 D N 1.925 122.304 120.400 -0.034 0.000 2.340 436 D HA 0.262 4.921 4.640 0.032 0.000 0.220 436 D C -0.058 176.218 176.300 -0.041 0.000 1.039 436 D CA 0.690 54.670 54.000 -0.034 0.000 0.866 436 D CB 0.296 41.083 40.800 -0.022 0.000 0.913 436 D HN 0.361 nan 8.370 nan 0.000 0.523 437 K N 0.442 120.811 120.400 -0.053 0.000 2.443 437 K HA 0.450 4.789 4.320 0.032 0.000 0.251 437 K C -2.701 173.831 176.600 -0.113 0.000 0.972 437 K CA -1.906 54.345 56.287 -0.059 0.000 0.833 437 K CB 2.216 34.695 32.500 -0.035 0.000 1.317 437 K HN -0.257 nan 8.250 nan 0.000 0.441 438 P HA 0.128 nan 4.420 nan 0.000 0.268 438 P C -1.061 175.964 177.300 -0.459 0.000 1.205 438 P CA 0.026 62.928 63.100 -0.330 0.000 0.771 438 P CB 0.455 31.985 31.700 -0.284 0.000 0.858 439 L N 3.459 124.315 121.223 -0.612 0.000 2.365 439 L HA 0.517 4.876 4.340 0.032 0.000 0.273 439 L C -0.626 175.827 176.870 -0.694 0.000 1.000 439 L CA -0.801 53.750 54.840 -0.481 0.000 0.819 439 L CB 1.259 43.159 42.059 -0.266 0.000 1.284 439 L HN 0.360 nan 8.230 nan 0.000 0.418 440 Y N 0.354 120.618 120.300 -0.060 0.000 2.570 440 Y HA 0.718 5.287 4.550 0.032 0.000 0.345 440 Y C 0.927 176.797 175.900 -0.050 0.000 1.014 440 Y CA -0.043 58.026 58.100 -0.053 0.000 1.063 440 Y CB 1.740 40.182 38.460 -0.031 0.000 1.272 440 Y HN 0.770 nan 8.280 nan 0.000 0.477 441 G N 1.583 110.470 108.800 0.144 0.000 2.614 441 G HA2 -0.406 3.573 3.960 0.032 0.000 0.303 441 G HA3 -0.406 3.573 3.960 0.032 0.000 0.303 441 G C 0.820 175.769 174.900 0.082 0.000 1.270 441 G CA 0.745 45.911 45.100 0.110 0.000 0.988 441 G HN 0.705 nan 8.290 nan 0.000 0.551 442 N N 1.514 120.287 118.700 0.122 0.000 2.289 442 N HA -0.042 4.717 4.740 0.032 0.000 0.184 442 N C 1.547 177.126 175.510 0.114 0.000 1.016 442 N CA 1.576 54.750 53.050 0.208 0.000 0.872 442 N CB -0.395 38.180 38.487 0.147 0.000 0.973 442 N HN 0.538 nan 8.380 nan 0.000 0.433 443 D N 0.623 121.035 120.400 0.019 0.000 2.309 443 D HA -0.075 4.585 4.640 0.032 0.000 0.212 443 D C 1.651 177.883 176.300 -0.113 0.000 0.968 443 D CA 0.450 54.440 54.000 -0.017 0.000 0.882 443 D CB -0.096 40.696 40.800 -0.012 0.000 0.918 443 D HN 0.334 nan 8.370 nan 0.000 0.503 444 R N -0.572 119.752 120.500 -0.293 0.000 2.189 444 R HA -0.000 4.359 4.340 0.032 0.000 0.223 444 R C 0.117 176.106 176.300 -0.518 0.000 1.092 444 R CA 0.494 56.297 56.100 -0.495 0.000 0.989 444 R CB 0.060 29.898 30.300 -0.770 0.000 0.876 444 R HN 0.103 nan 8.270 nan 0.000 0.457 445 F N 0.440 120.413 119.950 0.038 0.000 2.492 445 F HA 0.325 4.872 4.527 0.033 0.000 0.327 445 F C 0.274 176.065 175.800 -0.015 0.000 1.079 445 F CA -1.343 56.639 58.000 -0.030 0.000 0.967 445 F CB 1.411 40.364 39.000 -0.079 0.000 1.169 445 F HN -0.059 nan 8.300 nan 0.000 0.472 446 E N 0.393 120.678 120.200 0.142 0.000 2.449 446 E HA 0.861 5.230 4.350 0.032 0.000 0.278 446 E C -0.658 175.785 176.600 -0.262 0.000 0.992 446 E CA -1.349 55.073 56.400 0.038 0.000 0.807 446 E CB 2.532 32.337 29.700 0.174 0.000 1.350 446 E HN 0.936 nan 8.360 nan 0.000 0.462 447 G N -0.302 108.074 108.800 -0.707 0.000 2.361 447 G HA2 -0.150 3.830 3.960 0.032 0.000 0.331 447 G HA3 -0.150 3.830 3.960 0.032 0.000 0.331 447 G C -0.475 173.579 174.900 -1.410 0.000 1.324 447 G CA -0.314 43.846 45.100 -1.566 0.000 0.984 447 G HN 0.677 nan 8.290 nan 0.000 0.586 448 Y N -0.169 119.197 120.300 -1.557 0.000 2.102 448 Y HA -0.222 4.345 4.550 0.027 0.000 0.280 448 Y C 3.022 178.750 175.900 -0.287 0.000 1.178 448 Y CA 3.278 60.967 58.100 -0.685 0.000 1.146 448 Y CB -0.330 38.033 38.460 -0.160 0.000 0.968 448 Y HN 0.559 nan 8.280 nan 0.000 0.504 449 C N -0.151 119.137 119.300 -0.019 0.000 2.446 449 C HA -0.099 4.381 4.460 0.032 0.000 0.279 449 C C 2.645 177.517 174.990 -0.197 0.000 1.366 449 C CA 0.339 59.309 59.018 -0.079 0.000 1.763 449 C CB -1.302 26.431 27.740 -0.013 0.000 1.929 449 C HN 0.589 nan 8.230 nan 0.000 0.509 450 L N 0.869 121.979 121.223 -0.189 0.000 2.056 450 L HA -0.094 4.266 4.340 0.032 0.000 0.207 450 L C 2.188 179.009 176.870 -0.082 0.000 1.078 450 L CA 2.023 56.802 54.840 -0.102 0.000 0.749 450 L CB -1.569 40.473 42.059 -0.028 0.000 0.901 450 L HN 0.305 nan 8.230 nan 0.000 0.433 451 D N -0.101 120.241 120.400 -0.096 0.000 2.123 451 D HA -0.197 4.463 4.640 0.032 0.000 0.196 451 D C 2.170 178.368 176.300 -0.171 0.000 0.992 451 D CA 0.863 54.831 54.000 -0.053 0.000 0.833 451 D CB -0.162 40.675 40.800 0.062 0.000 0.954 451 D HN 0.107 nan 8.370 nan 0.000 0.455 452 L N 0.430 121.461 121.223 -0.321 0.000 2.046 452 L HA -0.102 4.257 4.340 0.032 0.000 0.208 452 L C 2.128 178.843 176.870 -0.259 0.000 1.077 452 L CA 1.368 55.997 54.840 -0.351 0.000 0.747 452 L CB -0.537 41.222 42.059 -0.500 0.000 0.896 452 L HN 0.056 nan 8.230 nan 0.000 0.432 453 L N -0.785 120.276 121.223 -0.270 0.000 2.046 453 L HA -0.264 4.095 4.340 0.032 0.000 0.208 453 L C 2.609 179.318 176.870 -0.268 0.000 1.077 453 L CA 1.567 56.193 54.840 -0.356 0.000 0.747 453 L CB -0.393 41.347 42.059 -0.530 0.000 0.896 453 L HN 0.290 nan 8.230 nan 0.000 0.432 454 K N -0.608 119.733 120.400 -0.098 0.000 2.057 454 K HA -0.177 4.162 4.320 0.032 0.000 0.207 454 K C 2.023 178.580 176.600 -0.072 0.000 1.049 454 K CA 1.199 57.485 56.287 -0.002 0.000 0.931 454 K CB -0.076 32.447 32.500 0.039 0.000 0.714 454 K HN 0.278 nan 8.250 nan 0.000 0.440 455 E N 1.038 121.180 120.200 -0.097 0.000 2.047 455 E HA -0.143 4.226 4.350 0.032 0.000 0.191 455 E C 2.217 178.749 176.600 -0.114 0.000 0.987 455 E CA 0.981 57.326 56.400 -0.090 0.000 0.799 455 E CB -0.231 29.419 29.700 -0.084 0.000 0.752 455 E HN 0.288 nan 8.360 nan 0.000 0.449 456 L N 1.461 122.598 121.223 -0.142 0.000 2.017 456 L HA -0.188 4.171 4.340 0.032 0.000 0.208 456 L C 2.772 179.481 176.870 -0.268 0.000 1.073 456 L CA 1.593 56.362 54.840 -0.119 0.000 0.745 456 L CB -0.631 41.392 42.059 -0.060 0.000 0.894 456 L HN 0.156 nan 8.230 nan 0.000 0.432 457 S N -0.531 114.853 115.700 -0.527 0.000 2.382 457 S HA -0.182 4.308 4.470 0.032 0.000 0.228 457 S C 1.749 176.043 174.600 -0.510 0.000 1.027 457 S CA 1.435 59.001 58.200 -1.056 0.000 0.991 457 S CB -0.549 62.196 63.200 -0.757 0.000 0.823 457 S HN 0.352 nan 8.310 nan 0.000 0.469 458 N N 1.858 120.409 118.700 -0.249 0.000 2.104 458 N HA 0.084 4.843 4.740 0.032 0.000 0.190 458 N C 1.593 177.046 175.510 -0.094 0.000 1.024 458 N CA 1.688 54.658 53.050 -0.132 0.000 0.853 458 N CB -0.523 37.918 38.487 -0.076 0.000 1.008 458 N HN 0.524 nan 8.380 nan 0.000 0.424 459 I N -0.607 119.913 120.570 -0.083 0.000 2.353 459 I HA -0.164 4.026 4.170 0.032 0.000 0.248 459 I C 1.231 177.357 176.117 0.014 0.000 1.119 459 I CA 0.728 62.015 61.300 -0.022 0.000 1.417 459 I CB 0.049 38.048 38.000 -0.002 0.000 1.078 459 I HN 0.067 nan 8.210 nan 0.000 0.421 460 L N 0.028 121.258 121.223 0.012 0.000 2.477 460 L HA 0.269 4.628 4.340 0.032 0.000 0.220 460 L C 1.270 178.250 176.870 0.185 0.000 1.106 460 L CA 0.652 55.591 54.840 0.165 0.000 0.851 460 L CB -0.152 42.154 42.059 0.412 0.000 0.994 460 L HN 0.329 nan 8.230 nan 0.000 0.462 461 G N 0.129 108.948 108.800 0.031 0.000 2.291 461 G HA2 -0.271 3.708 3.960 0.032 0.000 0.271 461 G HA3 -0.271 3.708 3.960 0.032 0.000 0.271 461 G C -0.071 174.932 174.900 0.173 0.000 1.099 461 G CA 0.267 45.405 45.100 0.064 0.000 0.919 461 G HN 0.265 nan 8.290 nan 0.000 0.496 462 F N -1.246 118.755 119.950 0.086 0.000 2.603 462 F HA 0.870 5.413 4.527 0.026 0.000 0.317 462 F C 0.003 175.870 175.800 0.112 0.000 1.066 462 F CA -2.168 55.883 58.000 0.085 0.000 0.941 462 F CB 1.065 40.102 39.000 0.062 0.000 1.291 462 F HN 0.320 nan 8.300 nan 0.000 0.472 463 I N 0.484 121.247 120.570 0.322 0.000 3.076 463 I HA 0.872 5.061 4.170 0.032 0.000 0.313 463 I C -1.495 174.845 176.117 0.372 0.000 1.053 463 I CA -1.336 60.066 61.300 0.169 0.000 1.048 463 I CB 2.170 40.149 38.000 -0.036 0.000 1.264 463 I HN 0.882 nan 8.210 nan 0.000 0.498 464 Y N -0.943 119.464 120.300 0.178 0.000 2.638 464 Y HA 0.642 5.213 4.550 0.035 0.000 0.335 464 Y C -1.771 174.173 175.900 0.075 0.000 1.155 464 Y CA -1.307 56.875 58.100 0.137 0.000 1.046 464 Y CB 1.012 39.601 38.460 0.216 0.000 1.303 464 Y HN 0.525 nan 8.280 nan 0.000 0.460 465 D N 1.465 121.995 120.400 0.217 0.000 2.505 465 D HA 0.403 5.063 4.640 0.032 0.000 0.250 465 D C -1.356 175.044 176.300 0.168 0.000 1.164 465 D CA -0.234 53.848 54.000 0.136 0.000 0.870 465 D CB 2.445 43.288 40.800 0.072 0.000 1.160 465 D HN 0.535 nan 8.370 nan 0.000 0.549 466 V N 4.459 124.496 119.914 0.205 0.000 2.488 466 V HA 0.248 4.387 4.120 0.032 0.000 0.277 466 V C 0.388 176.513 176.094 0.052 0.000 1.046 466 V CA -0.034 62.327 62.300 0.101 0.000 0.986 466 V CB 0.929 32.807 31.823 0.091 0.000 0.989 466 V HN 0.316 nan 8.190 nan 0.000 0.475 467 K N 5.588 125.964 120.400 -0.040 0.000 2.502 467 K HA 0.531 4.871 4.320 0.032 0.000 0.254 467 K C -0.966 175.568 176.600 -0.110 0.000 0.947 467 K CA -0.648 55.624 56.287 -0.026 0.000 0.834 467 K CB 2.022 34.519 32.500 -0.005 0.000 1.112 467 K HN 0.512 nan 8.250 nan 0.000 0.427 468 L N 2.592 123.748 121.223 -0.111 0.000 2.490 468 L HA 0.069 4.428 4.340 0.032 0.000 0.274 468 L C 0.688 177.501 176.870 -0.095 0.000 1.201 468 L CA -0.366 54.383 54.840 -0.151 0.000 0.869 468 L CB 0.517 42.515 42.059 -0.102 0.000 1.123 468 L HN 0.375 nan 8.230 nan 0.000 0.484 469 V N 6.758 126.596 119.914 -0.128 0.000 2.540 469 V HA 0.006 4.145 4.120 0.032 0.000 0.297 469 V C -1.157 174.904 176.094 -0.055 0.000 1.024 469 V CA -0.785 61.458 62.300 -0.095 0.000 1.105 469 V CB 1.154 32.901 31.823 -0.127 0.000 0.938 469 V HN 0.664 nan 8.190 nan 0.000 0.482 470 P HA -0.125 nan 4.420 nan 0.000 0.216 470 P C 0.875 178.174 177.300 -0.001 0.000 1.150 470 P CA 1.541 64.638 63.100 -0.005 0.000 0.837 470 P CB 0.071 31.773 31.700 0.003 0.000 0.786 471 D N -1.928 118.470 120.400 -0.005 0.000 2.340 471 D HA 0.083 4.742 4.640 0.032 0.000 0.220 471 D C 1.294 177.593 176.300 -0.001 0.000 1.039 471 D CA 0.500 54.504 54.000 0.006 0.000 0.866 471 D CB -1.107 39.705 40.800 0.020 0.000 0.913 471 D HN 0.164 nan 8.370 nan 0.000 0.523 472 G N 0.361 109.144 108.800 -0.029 0.000 2.203 472 G HA2 -0.332 3.647 3.960 0.032 0.000 0.263 472 G HA3 -0.332 3.647 3.960 0.032 0.000 0.263 472 G C 0.016 174.879 174.900 -0.061 0.000 1.012 472 G CA 0.523 45.592 45.100 -0.052 0.000 0.749 472 G HN 0.499 nan 8.290 nan 0.000 0.512 473 K N -1.563 118.807 120.400 -0.051 0.000 2.208 473 K HA 0.583 4.922 4.320 0.032 0.000 0.247 473 K C 0.675 177.242 176.600 -0.055 0.000 0.953 473 K CA -1.066 55.227 56.287 0.009 0.000 0.837 473 K CB 1.216 33.764 32.500 0.080 0.000 1.131 473 K HN 0.023 nan 8.250 nan 0.000 0.431 474 Y N 0.748 121.075 120.300 0.045 0.000 2.130 474 Y HA 0.014 4.582 4.550 0.030 0.000 0.287 474 Y C 1.209 177.166 175.900 0.095 0.000 1.124 474 Y CA 1.325 59.453 58.100 0.047 0.000 1.118 474 Y CB 0.378 38.869 38.460 0.052 0.000 0.994 474 Y HN 0.803 nan 8.280 nan 0.000 0.497 475 G N -0.927 108.064 108.800 0.318 0.000 2.462 475 G HA2 0.476 4.455 3.960 0.032 0.000 0.424 475 G HA3 0.476 4.455 3.960 0.032 0.000 0.424 475 G C -1.719 173.427 174.900 0.411 0.000 1.573 475 G CA -0.558 44.744 45.100 0.337 0.000 0.913 475 G HN 0.501 nan 8.290 nan 0.000 0.672 476 A N 1.750 124.749 122.820 0.298 0.000 2.602 476 A HA 0.957 5.296 4.320 0.032 0.000 0.290 476 A C -0.367 176.969 177.584 -0.414 0.000 1.114 476 A CA -0.184 51.847 52.037 -0.010 0.000 0.683 476 A CB 1.602 20.599 19.000 -0.005 0.000 1.281 476 A HN 1.708 nan 8.150 nan 0.000 0.416 477 Q N 0.848 120.108 119.800 -0.901 0.000 2.245 477 Q HA 0.556 4.915 4.340 0.032 0.000 0.256 477 Q C -0.329 175.419 176.000 -0.421 0.000 0.942 477 Q CA -0.879 54.351 55.803 -0.955 0.000 0.896 477 Q CB 1.329 29.154 28.738 -1.523 0.000 1.272 477 Q HN 0.782 nan 8.270 nan 0.000 0.442 478 N N 1.614 120.149 118.700 -0.275 0.000 2.476 478 N HA -0.004 4.755 4.740 0.032 0.000 0.287 478 N C 0.338 175.780 175.510 -0.113 0.000 1.262 478 N CA 0.078 53.047 53.050 -0.134 0.000 0.980 478 N CB 0.250 38.696 38.487 -0.069 0.000 1.163 478 N HN 0.750 nan 8.380 nan 0.000 0.592 479 D N 0.222 120.590 120.400 -0.053 0.000 2.192 479 D HA -0.291 4.368 4.640 0.032 0.000 0.189 479 D C 0.740 177.018 176.300 -0.037 0.000 1.007 479 D CA 1.827 55.809 54.000 -0.031 0.000 0.859 479 D CB -0.295 40.499 40.800 -0.008 0.000 0.936 479 D HN 0.627 nan 8.370 nan 0.000 0.447 480 K N -0.052 120.327 120.400 -0.035 0.000 2.555 480 K HA 0.132 4.471 4.320 0.032 0.000 0.193 480 K C 1.338 177.917 176.600 -0.035 0.000 1.032 480 K CA 0.569 56.841 56.287 -0.024 0.000 1.004 480 K CB 0.218 32.712 32.500 -0.011 0.000 0.804 480 K HN 0.423 nan 8.250 nan 0.000 0.496 481 G N 1.949 110.700 108.800 -0.082 0.000 2.157 481 G HA2 -0.270 3.709 3.960 0.032 0.000 0.248 481 G HA3 -0.270 3.709 3.960 0.032 0.000 0.248 481 G C -0.461 174.365 174.900 -0.123 0.000 0.979 481 G CA -0.094 44.938 45.100 -0.114 0.000 0.650 481 G HN 0.403 nan 8.290 nan 0.000 0.529 482 E N -0.647 119.496 120.200 -0.094 0.000 2.313 482 E HA 0.455 4.824 4.350 0.032 0.000 0.276 482 E C 0.022 176.575 176.600 -0.079 0.000 1.031 482 E CA -0.700 55.696 56.400 -0.006 0.000 0.857 482 E CB 0.694 30.406 29.700 0.021 0.000 1.040 482 E HN 0.389 nan 8.360 nan 0.000 0.408 483 W N 2.365 123.673 121.300 0.012 0.000 2.332 483 W HA 0.196 4.877 4.660 0.035 0.000 0.351 483 W C 0.602 177.130 176.519 0.015 0.000 1.195 483 W CA -0.202 57.151 57.345 0.014 0.000 1.334 483 W CB 0.573 30.036 29.460 0.005 0.000 1.206 483 W HN 0.580 nan 8.180 nan 0.000 0.637 484 N N -0.106 118.771 118.700 0.295 0.000 3.283 484 N HA 0.762 5.521 4.740 0.032 0.000 0.338 484 N C 0.389 176.004 175.510 0.175 0.000 1.517 484 N CA -0.108 53.050 53.050 0.180 0.000 0.733 484 N CB -0.029 38.525 38.487 0.112 0.000 1.797 484 N HN 0.740 nan 8.380 nan 0.000 0.637 485 G N -0.339 108.521 108.800 0.100 0.000 2.575 485 G HA2 -0.322 3.657 3.960 0.032 0.000 0.267 485 G HA3 -0.322 3.657 3.960 0.032 0.000 0.267 485 G C 0.654 175.563 174.900 0.016 0.000 1.264 485 G CA 0.621 45.755 45.100 0.056 0.000 0.935 485 G HN 0.671 nan 8.290 nan 0.000 0.568 486 M N -0.433 119.153 119.600 -0.022 0.000 2.213 486 M HA -0.085 4.414 4.480 0.032 0.000 0.263 486 M C 2.788 179.042 176.300 -0.077 0.000 1.062 486 M CA 1.894 57.153 55.300 -0.069 0.000 1.105 486 M CB -0.474 32.069 32.600 -0.095 0.000 1.385 486 M HN 0.392 nan 8.290 nan 0.000 0.417 487 V N 0.711 120.601 119.914 -0.041 0.000 2.287 487 V HA -0.324 3.815 4.120 0.032 0.000 0.248 487 V C 2.310 178.310 176.094 -0.156 0.000 1.053 487 V CA 2.175 64.379 62.300 -0.160 0.000 1.027 487 V CB -0.863 30.850 31.823 -0.182 0.000 0.646 487 V HN 0.494 nan 8.190 nan 0.000 0.447 488 K N -0.149 120.247 120.400 -0.006 0.000 2.063 488 K HA -0.235 4.104 4.320 0.032 0.000 0.208 488 K C 2.165 178.745 176.600 -0.033 0.000 1.048 488 K CA 1.670 57.970 56.287 0.022 0.000 0.928 488 K CB -0.147 32.413 32.500 0.100 0.000 0.713 488 K HN 0.389 nan 8.250 nan 0.000 0.442 489 E N 0.907 121.078 120.200 -0.048 0.000 2.085 489 E HA -0.203 4.166 4.350 0.032 0.000 0.194 489 E C 2.088 178.624 176.600 -0.107 0.000 0.994 489 E CA 1.182 57.544 56.400 -0.064 0.000 0.801 489 E CB -0.211 29.445 29.700 -0.074 0.000 0.743 489 E HN 0.414 nan 8.360 nan 0.000 0.453 490 L N 0.120 121.244 121.223 -0.164 0.000 2.044 490 L HA -0.076 4.283 4.340 0.032 0.000 0.205 490 L C 2.599 179.319 176.870 -0.250 0.000 1.075 490 L CA 0.675 55.368 54.840 -0.245 0.000 0.747 490 L CB -0.397 41.486 42.059 -0.293 0.000 0.903 490 L HN 0.061 nan 8.230 nan 0.000 0.435 491 I N 0.262 120.712 120.570 -0.200 0.000 2.194 491 I HA -0.315 3.875 4.170 0.032 0.000 0.246 491 I C 1.404 177.537 176.117 0.026 0.000 1.093 491 I CA 1.348 62.571 61.300 -0.127 0.000 1.355 491 I CB -0.344 37.570 38.000 -0.144 0.000 1.046 491 I HN 0.273 nan 8.210 nan 0.000 0.413 492 D N -0.469 119.944 120.400 0.022 0.000 2.336 492 D HA -0.027 4.632 4.640 0.032 0.000 0.229 492 D C 0.327 176.719 176.300 0.154 0.000 1.061 492 D CA 0.341 54.389 54.000 0.079 0.000 0.875 492 D CB -0.350 40.473 40.800 0.040 0.000 0.904 492 D HN 0.316 nan 8.370 nan 0.000 0.525 493 H N -0.054 118.983 119.070 -0.055 0.000 2.626 493 H HA -0.172 4.404 4.556 0.033 0.000 0.317 493 H C 0.868 176.170 175.328 -0.044 0.000 1.140 493 H CA 0.185 56.202 56.048 -0.051 0.000 1.134 493 H CB -0.324 29.415 29.762 -0.039 0.000 1.486 493 H HN 0.202 nan 8.280 nan 0.000 0.417 494 R N -0.452 120.060 120.500 0.020 0.000 2.210 494 R HA 0.339 4.698 4.340 0.032 0.000 0.203 494 R C 1.078 177.358 176.300 -0.034 0.000 1.010 494 R CA 0.905 57.005 56.100 -0.000 0.000 1.008 494 R CB 0.752 31.047 30.300 -0.009 0.000 0.923 494 R HN 0.325 nan 8.270 nan 0.000 0.469 495 A N 0.387 123.161 122.820 -0.077 0.000 2.454 495 A HA 0.421 4.760 4.320 0.032 0.000 0.302 495 A C -0.139 177.353 177.584 -0.154 0.000 1.079 495 A CA -0.725 51.248 52.037 -0.106 0.000 0.731 495 A CB 1.634 20.565 19.000 -0.116 0.000 1.299 495 A HN -0.082 nan 8.150 nan 0.000 0.413 496 D N 0.094 120.391 120.400 -0.171 0.000 2.183 496 D HA 0.116 4.776 4.640 0.032 0.000 0.205 496 D C 0.117 176.268 176.300 -0.248 0.000 0.962 496 D CA 1.463 55.329 54.000 -0.224 0.000 0.849 496 D CB 0.191 40.798 40.800 -0.323 0.000 0.978 496 D HN 0.454 nan 8.370 nan 0.000 0.488 497 L N -0.361 120.720 121.223 -0.236 0.000 2.434 497 L HA 0.567 4.926 4.340 0.032 0.000 0.260 497 L C -1.031 175.739 176.870 -0.166 0.000 0.983 497 L CA -1.093 53.623 54.840 -0.206 0.000 0.820 497 L CB 2.451 44.371 42.059 -0.232 0.000 1.361 497 L HN -0.278 nan 8.230 nan 0.000 0.410 498 A N 2.062 124.800 122.820 -0.137 0.000 2.267 498 A HA 0.737 5.076 4.320 0.032 0.000 0.315 498 A C -0.745 176.806 177.584 -0.055 0.000 1.297 498 A CA -0.453 51.520 52.037 -0.108 0.000 0.865 498 A CB 0.998 19.936 19.000 -0.103 0.000 1.165 498 A HN 0.373 nan 8.150 nan 0.000 0.513 499 V N 2.332 122.193 119.914 -0.088 0.000 2.304 499 V HA 0.752 4.891 4.120 0.032 0.000 0.278 499 V C 0.308 176.357 176.094 -0.075 0.000 1.018 499 V CA 0.483 62.740 62.300 -0.071 0.000 0.814 499 V CB 0.313 32.044 31.823 -0.153 0.000 1.021 499 V HN 1.387 nan 8.190 nan 0.000 0.440 500 A N 6.509 129.337 122.820 0.014 0.000 2.540 500 A HA 0.844 5.183 4.320 0.032 0.000 0.291 500 A C -3.088 174.472 177.584 -0.040 0.000 1.083 500 A CA -1.055 50.950 52.037 -0.052 0.000 0.650 500 A CB 1.663 20.594 19.000 -0.114 0.000 1.292 500 A HN 0.422 nan 8.150 nan 0.000 0.435 501 P HA 0.309 nan 4.420 nan 0.000 0.237 501 P C -0.917 175.939 177.300 -0.741 0.000 1.788 501 P CA 0.228 62.624 63.100 -1.173 0.000 1.061 501 P CB -0.268 30.272 31.700 -1.934 0.000 1.967 502 L N 3.014 124.110 121.223 -0.212 0.000 2.262 502 L HA 0.359 4.718 4.340 0.032 0.000 0.288 502 L C 0.016 176.992 176.870 0.175 0.000 1.035 502 L CA 0.014 54.930 54.840 0.127 0.000 0.820 502 L CB 1.008 43.234 42.059 0.278 0.000 1.204 502 L HN -0.003 nan 8.230 nan 0.000 0.424 503 T N 6.314 120.957 114.554 0.148 0.000 2.851 503 T HA 0.367 4.736 4.350 0.032 0.000 0.298 503 T C 0.459 175.013 174.700 -0.243 0.000 0.977 503 T CA 0.071 62.198 62.100 0.045 0.000 1.126 503 T CB 0.116 69.001 68.868 0.029 0.000 0.916 503 T HN 0.399 nan 8.240 nan 0.000 0.529 504 I N 4.445 124.681 120.570 -0.556 0.000 2.379 504 I HA 0.251 4.440 4.170 0.032 0.000 0.290 504 I C 1.039 176.905 176.117 -0.418 0.000 1.063 504 I CA -0.136 60.554 61.300 -1.017 0.000 1.351 504 I CB 0.212 37.687 38.000 -0.875 0.000 1.410 504 I HN 0.690 nan 8.210 nan 0.000 0.505 505 T N 1.912 116.336 114.554 -0.217 0.000 2.906 505 T HA 0.251 4.620 4.350 0.032 0.000 0.295 505 T C 0.616 175.399 174.700 0.138 0.000 1.075 505 T CA -0.689 61.426 62.100 0.024 0.000 1.005 505 T CB 1.352 70.285 68.868 0.109 0.000 1.136 505 T HN 0.507 nan 8.240 nan 0.000 0.498 506 Y N 3.041 123.367 120.300 0.043 0.000 2.114 506 Y HA -0.161 4.407 4.550 0.030 0.000 0.282 506 Y C 2.275 178.242 175.900 0.112 0.000 1.165 506 Y CA 2.674 60.811 58.100 0.062 0.000 1.148 506 Y CB -0.810 37.671 38.460 0.034 0.000 0.972 506 Y HN 0.529 nan 8.280 nan 0.000 0.504 507 V N -0.590 119.389 119.914 0.108 0.000 2.407 507 V HA -0.234 3.905 4.120 0.032 0.000 0.248 507 V C 2.252 178.443 176.094 0.163 0.000 1.055 507 V CA 2.156 64.505 62.300 0.083 0.000 1.049 507 V CB -0.907 31.075 31.823 0.264 0.000 0.662 507 V HN 0.359 nan 8.190 nan 0.000 0.455 508 R N 0.332 120.952 120.500 0.201 0.000 2.090 508 R HA -0.067 4.292 4.340 0.032 0.000 0.228 508 R C 2.405 178.716 176.300 0.018 0.000 1.110 508 R CA 1.454 57.591 56.100 0.063 0.000 0.973 508 R CB -0.359 30.113 30.300 0.286 0.000 0.869 508 R HN 0.603 nan 8.270 nan 0.000 0.440 509 E N 1.362 121.659 120.200 0.163 0.000 2.204 509 E HA -0.142 4.227 4.350 0.032 0.000 0.195 509 E C 1.257 177.836 176.600 -0.035 0.000 0.990 509 E CA 1.325 57.812 56.400 0.144 0.000 0.821 509 E CB 0.121 29.932 29.700 0.185 0.000 0.750 509 E HN 0.135 nan 8.360 nan 0.000 0.477 510 K N -0.483 119.847 120.400 -0.117 0.000 2.283 510 K HA -0.059 4.281 4.320 0.032 0.000 0.202 510 K C 1.780 178.304 176.600 -0.126 0.000 1.048 510 K CA 1.328 57.533 56.287 -0.137 0.000 0.948 510 K CB 0.263 32.645 32.500 -0.197 0.000 0.742 510 K HN 0.253 nan 8.250 nan 0.000 0.458 511 V N -1.727 118.068 119.914 -0.199 0.000 3.570 511 V HA 0.250 4.389 4.120 0.032 0.000 0.257 511 V C 0.753 176.653 176.094 -0.324 0.000 1.272 511 V CA -0.314 61.820 62.300 -0.277 0.000 1.079 511 V CB -0.343 31.207 31.823 -0.455 0.000 0.829 511 V HN 0.150 nan 8.190 nan 0.000 0.454 512 I N -2.587 117.770 120.570 -0.356 0.000 3.239 512 I HA 0.752 4.941 4.170 0.032 0.000 0.314 512 I C -1.550 174.379 176.117 -0.313 0.000 1.126 512 I CA -0.824 60.245 61.300 -0.385 0.000 0.973 512 I CB 2.177 39.839 38.000 -0.563 0.000 1.252 512 I HN -0.214 nan 8.210 nan 0.000 0.463 513 D N 2.419 122.647 120.400 -0.287 0.000 2.329 513 D HA 0.456 5.116 4.640 0.032 0.000 0.232 513 D C -1.107 175.082 176.300 -0.185 0.000 1.088 513 D CA 0.183 54.089 54.000 -0.156 0.000 0.835 513 D CB 1.289 42.040 40.800 -0.082 0.000 1.078 513 D HN 0.254 nan 8.370 nan 0.000 0.495 514 F N 1.149 121.083 119.950 -0.027 0.000 2.385 514 F HA 0.185 4.729 4.527 0.027 0.000 0.336 514 F C 1.562 177.376 175.800 0.024 0.000 1.100 514 F CA -0.708 57.292 58.000 -0.000 0.000 1.116 514 F CB 1.013 40.013 39.000 -0.000 0.000 1.166 514 F HN 0.136 nan 8.300 nan 0.000 0.511 515 S N 2.771 118.638 115.700 0.278 0.000 2.587 515 S HA 0.175 4.664 4.470 0.032 0.000 0.260 515 S C 0.043 174.754 174.600 0.185 0.000 1.353 515 S CA -0.843 57.483 58.200 0.210 0.000 0.995 515 S CB 0.348 63.680 63.200 0.220 0.000 0.912 515 S HN 0.592 nan 8.310 nan 0.000 0.568 516 K N 1.670 122.150 120.400 0.133 0.000 2.336 516 K HA 0.196 4.535 4.320 0.032 0.000 0.262 516 K C -2.216 174.441 176.600 0.095 0.000 0.992 516 K CA -1.251 55.088 56.287 0.087 0.000 0.927 516 K CB -0.149 32.395 32.500 0.072 0.000 0.956 516 K HN 0.552 nan 8.250 nan 0.000 0.495 517 P HA -0.040 nan 4.420 nan 0.000 0.271 517 P C -0.303 177.028 177.300 0.051 0.000 1.216 517 P CA 0.153 63.210 63.100 -0.072 0.000 0.776 517 P CB 0.245 31.855 31.700 -0.150 0.000 0.881 518 F N 0.379 120.395 119.950 0.109 0.000 2.721 518 F HA 0.537 5.076 4.527 0.020 0.000 0.301 518 F C 0.497 176.381 175.800 0.140 0.000 1.096 518 F CA -0.440 57.650 58.000 0.150 0.000 1.308 518 F CB 0.256 39.392 39.000 0.226 0.000 1.086 518 F HN 0.117 nan 8.300 nan 0.000 0.587 519 M N 1.350 120.848 119.600 -0.170 0.000 2.471 519 M HA 0.409 4.908 4.480 0.032 0.000 0.284 519 M C -1.423 174.665 176.300 -0.355 0.000 1.203 519 M CA -0.419 54.786 55.300 -0.158 0.000 0.915 519 M CB 2.224 34.794 32.600 -0.050 0.000 1.734 519 M HN 0.146 nan 8.290 nan 0.000 0.485 520 T N 2.849 117.224 114.554 -0.297 0.000 2.940 520 T HA 0.911 5.280 4.350 0.032 0.000 0.288 520 T C -0.660 173.820 174.700 -0.367 0.000 1.033 520 T CA -0.736 61.165 62.100 -0.332 0.000 1.033 520 T CB 1.685 70.427 68.868 -0.209 0.000 1.079 520 T HN 0.837 nan 8.240 nan 0.000 0.496 521 L N -2.121 118.879 121.223 -0.371 0.000 3.119 521 L HA 0.955 5.315 4.340 0.032 0.000 0.283 521 L C -0.823 175.886 176.870 -0.269 0.000 1.028 521 L CA -0.849 53.797 54.840 -0.322 0.000 0.975 521 L CB 1.145 42.940 42.059 -0.441 0.000 1.543 521 L HN 1.192 nan 8.230 nan 0.000 0.390 522 G N 0.190 108.861 108.800 -0.215 0.000 2.720 522 G HA2 0.606 4.585 3.960 0.032 0.000 0.295 522 G HA3 0.606 4.585 3.960 0.032 0.000 0.295 522 G C -1.265 173.514 174.900 -0.201 0.000 1.437 522 G CA -0.779 44.189 45.100 -0.220 0.000 0.886 522 G HN 0.652 nan 8.290 nan 0.000 0.509 523 I N 1.374 121.776 120.570 -0.281 0.000 2.648 523 I HA 0.366 4.555 4.170 0.032 0.000 0.284 523 I C 0.902 176.919 176.117 -0.167 0.000 1.153 523 I CA 0.599 61.755 61.300 -0.241 0.000 1.426 523 I CB 1.362 39.112 38.000 -0.417 0.000 1.381 523 I HN 0.454 nan 8.210 nan 0.000 0.571 524 S N 5.754 121.408 115.700 -0.077 0.000 2.903 524 S HA 0.697 5.186 4.470 0.032 0.000 0.314 524 S C -0.881 173.716 174.600 -0.004 0.000 1.177 524 S CA -0.694 57.482 58.200 -0.041 0.000 0.859 524 S CB 1.109 64.295 63.200 -0.023 0.000 1.265 524 S HN 0.381 nan 8.310 nan 0.000 0.584 525 I N 2.105 122.679 120.570 0.007 0.000 2.404 525 I HA 0.507 4.696 4.170 0.032 0.000 0.293 525 I C -1.108 175.043 176.117 0.055 0.000 0.992 525 I CA -0.706 60.603 61.300 0.015 0.000 1.149 525 I CB 1.785 39.773 38.000 -0.019 0.000 1.315 525 I HN 0.410 nan 8.210 nan 0.000 0.446 526 L N 7.757 129.030 121.223 0.082 0.000 2.287 526 L HA 0.561 4.920 4.340 0.032 0.000 0.287 526 L C -1.336 175.653 176.870 0.199 0.000 1.022 526 L CA -0.012 54.900 54.840 0.120 0.000 0.814 526 L CB 0.879 43.010 42.059 0.121 0.000 1.217 526 L HN 0.505 nan 8.230 nan 0.000 0.420 527 Y N 3.730 124.045 120.300 0.026 0.000 2.728 527 Y HA 0.584 5.153 4.550 0.032 0.000 0.330 527 Y C -0.199 175.723 175.900 0.037 0.000 1.234 527 Y CA -1.214 56.904 58.100 0.029 0.000 1.070 527 Y CB 1.362 39.827 38.460 0.008 0.000 1.300 527 Y HN 0.582 nan 8.280 nan 0.000 0.467 528 R N 1.584 121.506 120.500 -0.964 0.000 2.652 528 R HA 0.332 4.691 4.340 0.032 0.000 0.271 528 R C -0.523 175.644 176.300 -0.223 0.000 1.129 528 R CA -0.564 55.196 56.100 -0.567 0.000 1.200 528 R CB 0.524 30.430 30.300 -0.656 0.000 1.146 528 R HN 0.572 nan 8.270 nan 0.000 0.581 653 I N 1.671 122.235 120.570 -0.009 0.000 2.517 653 I HA 0.056 4.246 4.170 0.032 0.000 0.285 653 I C 0.871 176.979 176.117 -0.017 0.000 1.106 653 I CA 0.611 61.890 61.300 -0.036 0.000 1.402 653 I CB 0.822 38.770 38.000 -0.086 0.000 1.399 653 I HN -0.039 nan 8.210 nan 0.000 0.535 654 D N 3.417 123.805 120.400 -0.020 0.000 2.500 654 D HA 0.110 4.769 4.640 0.032 0.000 0.217 654 D C -0.170 176.125 176.300 -0.009 0.000 1.159 654 D CA 0.140 54.136 54.000 -0.007 0.000 0.828 654 D CB 0.641 41.439 40.800 -0.003 0.000 1.039 654 D HN 0.604 nan 8.370 nan 0.000 0.512 655 S N -2.037 113.650 115.700 -0.022 0.000 2.615 655 S HA 0.580 5.069 4.470 0.032 0.000 0.268 655 S C 0.945 175.529 174.600 -0.027 0.000 1.146 655 S CA -0.328 57.865 58.200 -0.011 0.000 0.818 655 S CB 0.772 63.972 63.200 0.000 0.000 1.111 655 S HN -0.074 nan 8.310 nan 0.000 0.465 656 A N 1.092 123.924 122.820 0.020 0.000 1.883 656 A HA -0.087 4.252 4.320 0.032 0.000 0.217 656 A C 1.642 179.225 177.584 -0.002 0.000 1.186 656 A CA 2.313 54.373 52.037 0.038 0.000 0.624 656 A CB -1.396 17.765 19.000 0.268 0.000 0.822 656 A HN 0.855 nan 8.150 nan 0.000 0.444 657 D N 0.368 120.778 120.400 0.017 0.000 2.116 657 D HA -0.157 4.503 4.640 0.032 0.000 0.193 657 D C 1.449 177.717 176.300 -0.053 0.000 0.998 657 D CA 1.641 55.628 54.000 -0.021 0.000 0.836 657 D CB -0.505 40.281 40.800 -0.023 0.000 0.951 657 D HN 0.419 nan 8.370 nan 0.000 0.449 658 D N 0.005 120.371 120.400 -0.057 0.000 2.104 658 D HA -0.127 4.532 4.640 0.032 0.000 0.194 658 D C 2.168 178.399 176.300 -0.115 0.000 0.994 658 D CA 0.339 54.296 54.000 -0.071 0.000 0.830 658 D CB -0.463 40.301 40.800 -0.060 0.000 0.959 658 D HN 0.119 nan 8.370 nan 0.000 0.452 659 L N 0.888 122.011 121.223 -0.166 0.000 2.017 659 L HA -0.097 4.263 4.340 0.032 0.000 0.208 659 L C 2.120 178.797 176.870 -0.322 0.000 1.073 659 L CA 1.852 56.526 54.840 -0.278 0.000 0.745 659 L CB -0.764 41.059 42.059 -0.393 0.000 0.894 659 L HN -0.007 nan 8.230 nan 0.000 0.432 660 A N -1.017 121.628 122.820 -0.291 0.000 1.972 660 A HA -0.237 4.102 4.320 0.032 0.000 0.219 660 A C 2.454 179.983 177.584 -0.093 0.000 1.169 660 A CA 1.899 53.822 52.037 -0.190 0.000 0.635 660 A CB -0.534 18.419 19.000 -0.079 0.000 0.810 660 A HN 0.503 nan 8.150 nan 0.000 0.446 661 K N -0.113 120.236 120.400 -0.084 0.000 2.076 661 K HA -0.096 4.244 4.320 0.032 0.000 0.204 661 K C 0.930 177.496 176.600 -0.057 0.000 1.051 661 K CA 0.892 57.147 56.287 -0.054 0.000 0.949 661 K CB -0.149 32.324 32.500 -0.045 0.000 0.726 661 K HN 0.712 nan 8.250 nan 0.000 0.443 662 Q N 0.006 119.762 119.800 -0.073 0.000 2.443 662 Q HA 0.024 4.384 4.340 0.032 0.000 0.232 662 Q C 0.303 176.259 176.000 -0.073 0.000 1.026 662 Q CA 0.580 56.343 55.803 -0.065 0.000 0.924 662 Q CB 0.848 29.542 28.738 -0.072 0.000 1.256 662 Q HN 0.139 nan 8.270 nan 0.000 0.519 663 T N -3.269 111.255 114.554 -0.050 0.000 3.043 663 T HA 0.292 4.661 4.350 0.032 0.000 0.272 663 T C 0.608 175.297 174.700 -0.018 0.000 0.990 663 T CA -0.333 61.744 62.100 -0.039 0.000 0.897 663 T CB 0.109 68.973 68.868 -0.008 0.000 1.111 663 T HN 0.552 nan 8.240 nan 0.000 0.529 664 K N 0.931 121.316 120.400 -0.024 0.000 2.076 664 K HA 0.298 4.638 4.320 0.032 0.000 0.204 664 K C 0.338 176.939 176.600 0.002 0.000 1.051 664 K CA 0.708 56.993 56.287 -0.004 0.000 0.949 664 K CB 0.094 32.590 32.500 -0.006 0.000 0.726 664 K HN 0.371 nan 8.250 nan 0.000 0.443 665 I N 1.489 122.033 120.570 -0.044 0.000 2.377 665 I HA 0.104 4.293 4.170 0.032 0.000 0.293 665 I C 0.113 176.218 176.117 -0.021 0.000 0.987 665 I CA -0.687 60.577 61.300 -0.060 0.000 1.185 665 I CB 1.801 39.643 38.000 -0.264 0.000 1.341 665 I HN 0.107 nan 8.210 nan 0.000 0.455 666 E N 5.675 125.919 120.200 0.073 0.000 2.371 666 E HA 0.333 4.702 4.350 0.032 0.000 0.257 666 E C -1.629 174.962 176.600 -0.017 0.000 1.134 666 E CA -0.277 56.197 56.400 0.124 0.000 0.919 666 E CB 1.035 30.923 29.700 0.314 0.000 1.025 666 E HN 0.472 nan 8.360 nan 0.000 0.438 667 Y N -1.339 118.959 120.300 -0.003 0.000 2.624 667 Y HA 0.725 5.294 4.550 0.032 0.000 0.334 667 Y C -0.330 175.493 175.900 -0.129 0.000 1.155 667 Y CA -0.532 57.316 58.100 -0.420 0.000 1.046 667 Y CB 1.163 39.408 38.460 -0.359 0.000 1.316 667 Y HN 0.613 nan 8.280 nan 0.000 0.457 668 G N -0.023 108.740 108.800 -0.061 0.000 2.494 668 G HA2 0.819 4.798 3.960 0.032 0.000 0.308 668 G HA3 0.819 4.798 3.960 0.032 0.000 0.308 668 G C -1.966 173.042 174.900 0.181 0.000 1.263 668 G CA -0.360 44.852 45.100 0.188 0.000 0.840 668 G HN 1.525 nan 8.290 nan 0.000 0.479 669 A N -1.515 121.448 122.820 0.239 0.000 2.588 669 A HA 0.759 5.099 4.320 0.032 0.000 0.290 669 A C -0.830 176.884 177.584 0.217 0.000 1.136 669 A CA -0.417 51.749 52.037 0.215 0.000 0.681 669 A CB 1.053 20.181 19.000 0.214 0.000 1.282 669 A HN 1.588 nan 8.150 nan 0.000 0.421 670 V N 1.965 121.989 119.914 0.183 0.000 2.540 670 V HA 0.108 4.247 4.120 0.032 0.000 0.297 670 V C 1.171 177.371 176.094 0.177 0.000 1.024 670 V CA 0.262 62.664 62.300 0.170 0.000 1.105 670 V CB 0.292 32.206 31.823 0.152 0.000 0.938 670 V HN 0.836 nan 8.190 nan 0.000 0.482 671 R N 4.518 125.117 120.500 0.165 0.000 2.522 671 R HA 0.012 4.371 4.340 0.032 0.000 0.284 671 R C 0.312 176.713 176.300 0.168 0.000 1.032 671 R CA 0.211 56.409 56.100 0.163 0.000 1.049 671 R CB -0.025 30.350 30.300 0.126 0.000 0.956 671 R HN 0.887 nan 8.270 nan 0.000 0.422 672 D N 1.087 121.587 120.400 0.166 0.000 3.041 672 D HA -0.144 4.516 4.640 0.032 0.000 0.220 672 D C -0.061 176.356 176.300 0.196 0.000 1.157 672 D CA 1.612 55.706 54.000 0.158 0.000 0.876 672 D CB -1.199 39.685 40.800 0.140 0.000 1.107 672 D HN 0.764 nan 8.370 nan 0.000 0.422 673 G N -0.771 108.132 108.800 0.172 0.000 2.705 673 G HA2 0.484 4.463 3.960 0.032 0.000 0.299 673 G HA3 0.484 4.463 3.960 0.032 0.000 0.299 673 G C 1.076 176.033 174.900 0.095 0.000 1.315 673 G CA 0.205 45.375 45.100 0.116 0.000 1.045 673 G HN 0.125 nan 8.290 nan 0.000 0.517 674 S N -1.362 114.362 115.700 0.039 0.000 2.428 674 S HA -0.101 4.388 4.470 0.032 0.000 0.230 674 S C 2.028 176.685 174.600 0.096 0.000 1.014 674 S CA 1.858 60.102 58.200 0.073 0.000 0.957 674 S CB -0.438 62.789 63.200 0.044 0.000 0.784 674 S HN 0.446 nan 8.310 nan 0.000 0.499 675 T N 2.652 117.258 114.554 0.086 0.000 2.737 675 T HA 0.002 4.371 4.350 0.032 0.000 0.265 675 T C 1.726 176.641 174.700 0.358 0.000 1.038 675 T CA 1.487 63.696 62.100 0.181 0.000 1.144 675 T CB -0.432 68.526 68.868 0.151 0.000 0.866 675 T HN 0.407 nan 8.240 nan 0.000 0.434 676 M N 1.046 120.809 119.600 0.272 0.000 2.082 676 M HA -0.181 4.318 4.480 0.032 0.000 0.258 676 M C 2.123 178.465 176.300 0.070 0.000 1.069 676 M CA 1.759 57.227 55.300 0.281 0.000 1.102 676 M CB -0.576 32.174 32.600 0.249 0.000 1.336 676 M HN 0.196 nan 8.290 nan 0.000 0.404 677 T N 0.371 114.944 114.554 0.033 0.000 2.867 677 T HA -0.146 4.224 4.350 0.032 0.000 0.268 677 T C 1.280 175.916 174.700 -0.106 0.000 1.057 677 T CA 1.390 63.436 62.100 -0.090 0.000 1.136 677 T CB -0.533 68.335 68.868 -0.000 0.000 0.874 677 T HN 0.512 nan 8.240 nan 0.000 0.466 678 F N 1.304 121.173 119.950 -0.136 0.000 2.069 678 F HA -0.101 4.445 4.527 0.032 0.000 0.298 678 F C 1.675 177.268 175.800 -0.346 0.000 1.113 678 F CA 1.305 59.154 58.000 -0.251 0.000 1.214 678 F CB -0.485 38.312 39.000 -0.339 0.000 0.978 678 F HN 0.092 nan 8.300 nan 0.000 0.474 679 F N 0.914 120.838 119.950 -0.044 0.000 2.146 679 F HA -0.118 4.429 4.527 0.033 0.000 0.298 679 F C 2.544 178.075 175.800 -0.447 0.000 1.096 679 F CA 1.878 59.830 58.000 -0.080 0.000 1.275 679 F CB -0.881 38.295 39.000 0.294 0.000 1.008 679 F HN -0.088 nan 8.300 nan 0.000 0.480 680 K N 0.318 120.221 120.400 -0.829 0.000 2.103 680 K HA -0.179 4.161 4.320 0.032 0.000 0.207 680 K C 1.641 177.848 176.600 -0.655 0.000 1.048 680 K CA 1.301 56.705 56.287 -1.471 0.000 0.930 680 K CB 0.078 31.750 32.500 -1.382 0.000 0.716 680 K HN 0.004 nan 8.250 nan 0.000 0.444 681 K N 0.386 120.515 120.400 -0.452 0.000 2.367 681 K HA 0.084 4.423 4.320 0.032 0.000 0.194 681 K C 0.530 176.950 176.600 -0.299 0.000 1.027 681 K CA 0.045 56.153 56.287 -0.299 0.000 1.075 681 K CB 0.617 32.979 32.500 -0.230 0.000 0.845 681 K HN -0.008 nan 8.250 nan 0.000 0.529 682 S N 1.539 117.007 115.700 -0.386 0.000 2.560 682 S HA 0.047 4.536 4.470 0.032 0.000 0.284 682 S C 0.837 175.349 174.600 -0.147 0.000 1.327 682 S CA 0.061 58.048 58.200 -0.354 0.000 1.055 682 S CB 0.441 63.410 63.200 -0.384 0.000 0.868 682 S HN 0.020 nan 8.310 nan 0.000 0.506 683 K N 3.230 123.554 120.400 -0.128 0.000 2.414 683 K HA 0.253 4.593 4.320 0.032 0.000 0.204 683 K C -0.401 176.161 176.600 -0.063 0.000 1.026 683 K CA -0.151 56.093 56.287 -0.071 0.000 1.108 683 K CB 0.221 32.677 32.500 -0.074 0.000 0.855 683 K HN 0.490 nan 8.250 nan 0.000 0.517 684 I N 1.594 122.120 120.570 -0.072 0.000 2.371 684 I HA 0.056 4.246 4.170 0.032 0.000 0.290 684 I C 1.551 177.588 176.117 -0.133 0.000 1.028 684 I CA 0.184 61.400 61.300 -0.140 0.000 1.345 684 I CB 1.137 38.982 38.000 -0.257 0.000 1.407 684 I HN -0.038 nan 8.210 nan 0.000 0.501 685 S N 4.029 119.657 115.700 -0.119 0.000 2.359 685 S HA -0.197 4.292 4.470 0.032 0.000 0.223 685 S C 1.898 176.479 174.600 -0.033 0.000 1.039 685 S CA 2.097 60.265 58.200 -0.054 0.000 1.042 685 S CB -0.200 62.970 63.200 -0.051 0.000 0.915 685 S HN 0.785 nan 8.310 nan 0.000 0.439 686 T N 1.260 115.733 114.554 -0.134 0.000 2.720 686 T HA -0.120 4.249 4.350 0.032 0.000 0.268 686 T C 1.547 176.356 174.700 0.182 0.000 1.037 686 T CA 1.559 63.625 62.100 -0.055 0.000 1.144 686 T CB -0.464 68.302 68.868 -0.170 0.000 0.864 686 T HN 0.428 nan 8.240 nan 0.000 0.444 687 Y N 1.551 121.970 120.300 0.197 0.000 2.314 687 Y HA 0.077 4.646 4.550 0.032 0.000 0.293 687 Y C 2.375 178.499 175.900 0.373 0.000 1.129 687 Y CA -0.235 58.080 58.100 0.359 0.000 1.201 687 Y CB -0.940 37.604 38.460 0.141 0.000 0.999 687 Y HN 0.380 nan 8.280 nan 0.000 0.541 688 E N 0.532 120.935 120.200 0.337 0.000 2.085 688 E HA -0.248 4.122 4.350 0.032 0.000 0.194 688 E C 2.158 178.956 176.600 0.330 0.000 0.994 688 E CA 1.502 58.084 56.400 0.303 0.000 0.801 688 E CB -0.131 29.669 29.700 0.167 0.000 0.743 688 E HN 0.395 nan 8.360 nan 0.000 0.453 689 K N 0.771 121.327 120.400 0.261 0.000 2.026 689 K HA -0.163 4.176 4.320 0.032 0.000 0.208 689 K C 2.158 178.949 176.600 0.319 0.000 1.048 689 K CA 1.433 57.859 56.287 0.230 0.000 0.929 689 K CB -0.034 32.561 32.500 0.159 0.000 0.713 689 K HN 0.054 nan 8.250 nan 0.000 0.439 690 M N -0.261 119.576 119.600 0.394 0.000 2.108 690 M HA -0.210 4.289 4.480 0.032 0.000 0.261 690 M C 2.135 178.717 176.300 0.470 0.000 1.066 690 M CA 1.686 57.261 55.300 0.459 0.000 1.107 690 M CB -0.501 32.284 32.600 0.307 0.000 1.356 690 M HN 0.443 nan 8.290 nan 0.000 0.406 691 W N 1.232 122.726 121.300 0.322 0.000 2.355 691 W HA -0.204 4.476 4.660 0.034 0.000 0.309 691 W C 2.280 178.904 176.519 0.175 0.000 1.206 691 W CA 1.545 59.040 57.345 0.250 0.000 1.284 691 W CB -0.169 29.450 29.460 0.266 0.000 1.145 691 W HN 0.234 nan 8.180 nan 0.000 0.502 692 A N 0.524 123.361 122.820 0.028 0.000 1.908 692 A HA -0.280 4.060 4.320 0.032 0.000 0.218 692 A C 1.855 179.339 177.584 -0.166 0.000 1.181 692 A CA 1.815 53.777 52.037 -0.126 0.000 0.627 692 A CB -1.600 17.430 19.000 0.050 0.000 0.818 692 A HN 0.472 nan 8.150 nan 0.000 0.445 693 F N 0.125 119.988 119.950 -0.145 0.000 2.075 693 F HA -0.183 4.363 4.527 0.032 0.000 0.297 693 F C 2.393 178.002 175.800 -0.317 0.000 1.113 693 F CA 2.225 60.107 58.000 -0.197 0.000 1.218 693 F CB -0.319 38.590 39.000 -0.151 0.000 0.984 693 F HN 0.155 nan 8.300 nan 0.000 0.472 694 M N -0.679 118.787 119.600 -0.223 0.000 2.108 694 M HA -0.248 4.251 4.480 0.032 0.000 0.261 694 M C 2.537 178.503 176.300 -0.558 0.000 1.066 694 M CA 2.003 57.097 55.300 -0.343 0.000 1.107 694 M CB -0.702 31.827 32.600 -0.119 0.000 1.356 694 M HN 0.304 nan 8.290 nan 0.000 0.406 695 S N 0.050 115.234 115.700 -0.860 0.000 2.383 695 S HA -0.119 4.370 4.470 0.032 0.000 0.227 695 S C 2.008 176.317 174.600 -0.485 0.000 1.026 695 S CA 1.673 59.366 58.200 -0.845 0.000 0.981 695 S CB -0.245 62.241 63.200 -1.189 0.000 0.818 695 S HN 0.618 nan 8.310 nan 0.000 0.472 696 S N 0.921 116.344 115.700 -0.462 0.000 2.402 696 S HA 0.076 4.565 4.470 0.032 0.000 0.229 696 S C 1.560 175.937 174.600 -0.372 0.000 1.021 696 S CA 0.398 58.384 58.200 -0.357 0.000 0.974 696 S CB -0.378 62.624 63.200 -0.330 0.000 0.800 696 S HN 0.542 nan 8.310 nan 0.000 0.484 697 R N 1.090 121.290 120.500 -0.501 0.000 2.609 697 R HA 0.184 4.543 4.340 0.032 0.000 0.326 697 R C 1.618 177.738 176.300 -0.300 0.000 1.090 697 R CA 0.285 56.121 56.100 -0.440 0.000 1.072 697 R CB 0.200 30.096 30.300 -0.673 0.000 1.330 697 R HN 0.667 nan 8.270 nan 0.000 0.572 698 Q N 0.140 119.785 119.800 -0.258 0.000 2.112 698 Q HA -0.272 4.087 4.340 0.032 0.000 0.206 698 Q C 2.170 178.109 176.000 -0.102 0.000 0.987 698 Q CA 2.242 57.943 55.803 -0.170 0.000 0.858 698 Q CB -0.737 27.912 28.738 -0.149 0.000 0.905 698 Q HN 0.310 nan 8.270 nan 0.000 0.420 699 Q N 0.744 120.482 119.800 -0.104 0.000 2.152 699 Q HA -0.182 4.178 4.340 0.032 0.000 0.206 699 Q C 2.185 178.143 176.000 -0.070 0.000 0.985 699 Q CA 2.683 58.443 55.803 -0.073 0.000 0.863 699 Q CB -1.329 27.365 28.738 -0.073 0.000 0.904 699 Q HN 0.859 nan 8.270 nan 0.000 0.422 700 T N -4.763 109.736 114.554 -0.092 0.000 3.056 700 T HA 0.506 4.875 4.350 0.032 0.000 0.241 700 T C 2.260 176.911 174.700 -0.082 0.000 1.006 700 T CA 1.241 63.285 62.100 -0.093 0.000 1.115 700 T CB -0.281 68.530 68.868 -0.094 0.000 0.939 700 T HN 0.641 nan 8.240 nan 0.000 0.462 701 A N 1.416 124.205 122.820 -0.053 0.000 1.968 701 A HA 0.405 4.744 4.320 0.032 0.000 0.217 701 A C 1.226 178.902 177.584 0.154 0.000 1.169 701 A CA 0.438 52.529 52.037 0.090 0.000 0.638 701 A CB -0.662 18.311 19.000 -0.045 0.000 0.812 701 A HN 0.573 nan 8.150 nan 0.000 0.446 702 L N 1.974 123.234 121.223 0.062 0.000 2.259 702 L HA 0.336 4.695 4.340 0.032 0.000 0.288 702 L C -0.066 176.850 176.870 0.077 0.000 1.051 702 L CA -0.853 54.051 54.840 0.107 0.000 0.824 702 L CB 1.164 43.282 42.059 0.099 0.000 1.206 702 L HN 0.247 nan 8.230 nan 0.000 0.429 703 V N 1.085 121.060 119.914 0.102 0.000 2.904 703 V HA 0.357 4.496 4.120 0.032 0.000 0.305 703 V C 1.260 177.404 176.094 0.083 0.000 1.067 703 V CA -0.571 61.764 62.300 0.058 0.000 1.044 703 V CB 1.640 33.496 31.823 0.056 0.000 1.050 703 V HN 0.816 nan 8.190 nan 0.000 0.475 704 R N 1.804 122.341 120.500 0.062 0.000 2.075 704 R HA -0.006 4.354 4.340 0.032 0.000 0.232 704 R C 0.356 176.717 176.300 0.101 0.000 1.126 704 R CA 1.769 57.913 56.100 0.072 0.000 0.963 704 R CB 0.042 30.373 30.300 0.050 0.000 0.858 704 R HN 1.076 nan 8.270 nan 0.000 0.435 705 N N -3.691 115.072 118.700 0.105 0.000 3.020 705 N HA 0.109 4.868 4.740 0.032 0.000 0.248 705 N C -0.302 175.288 175.510 0.134 0.000 1.480 705 N CA -0.573 52.557 53.050 0.133 0.000 0.874 705 N CB 0.930 39.483 38.487 0.110 0.000 1.433 705 N HN -0.296 nan 8.380 nan 0.000 0.530 706 S N -0.690 115.102 115.700 0.152 0.000 2.382 706 S HA -0.144 4.345 4.470 0.032 0.000 0.228 706 S C 0.844 175.523 174.600 0.132 0.000 1.027 706 S CA 1.283 59.573 58.200 0.149 0.000 0.991 706 S CB -0.520 62.775 63.200 0.158 0.000 0.823 706 S HN 0.619 nan 8.310 nan 0.000 0.469 707 D N 1.111 121.580 120.400 0.115 0.000 2.123 707 D HA -0.097 4.562 4.640 0.032 0.000 0.196 707 D C 2.010 178.359 176.300 0.082 0.000 0.992 707 D CA 1.035 55.093 54.000 0.098 0.000 0.833 707 D CB -0.170 40.683 40.800 0.088 0.000 0.954 707 D HN 0.507 nan 8.370 nan 0.000 0.455 708 E N -0.364 119.880 120.200 0.072 0.000 2.150 708 E HA -0.070 4.300 4.350 0.032 0.000 0.193 708 E C 2.080 178.704 176.600 0.040 0.000 0.985 708 E CA 0.792 57.218 56.400 0.044 0.000 0.814 708 E CB -0.109 29.609 29.700 0.030 0.000 0.752 708 E HN 0.263 nan 8.360 nan 0.000 0.466 709 G N 1.378 110.232 108.800 0.089 0.000 2.402 709 G HA2 -0.222 3.757 3.960 0.032 0.000 0.216 709 G HA3 -0.222 3.757 3.960 0.032 0.000 0.216 709 G C 1.601 176.609 174.900 0.180 0.000 1.162 709 G CA 0.416 45.609 45.100 0.154 0.000 0.777 709 G HN 0.100 nan 8.290 nan 0.000 0.539 710 I N 0.364 121.021 120.570 0.144 0.000 2.179 710 I HA -0.241 3.948 4.170 0.032 0.000 0.242 710 I C 3.039 179.213 176.117 0.095 0.000 1.088 710 I CA 1.304 62.680 61.300 0.127 0.000 1.357 710 I CB -0.270 37.794 38.000 0.107 0.000 1.051 710 I HN 0.213 nan 8.210 nan 0.000 0.409 711 Q N 0.036 119.876 119.800 0.068 0.000 2.135 711 Q HA -0.267 4.093 4.340 0.032 0.000 0.204 711 Q C 2.335 178.356 176.000 0.035 0.000 0.981 711 Q CA 1.624 57.452 55.803 0.041 0.000 0.856 711 Q CB -0.228 28.525 28.738 0.025 0.000 0.902 711 Q HN 0.376 nan 8.270 nan 0.000 0.425 712 R N 0.027 120.539 120.500 0.020 0.000 2.075 712 R HA -0.114 4.245 4.340 0.032 0.000 0.232 712 R C 2.107 178.491 176.300 0.141 0.000 1.126 712 R CA 0.968 57.050 56.100 -0.029 0.000 0.963 712 R CB -0.057 30.058 30.300 -0.309 0.000 0.858 712 R HN 0.081 nan 8.270 nan 0.000 0.435 713 V N 1.113 121.180 119.914 0.255 0.000 2.332 713 V HA -0.263 3.876 4.120 0.032 0.000 0.248 713 V C 2.225 178.369 176.094 0.083 0.000 1.055 713 V CA 1.741 64.200 62.300 0.265 0.000 1.038 713 V CB -0.373 31.585 31.823 0.225 0.000 0.651 713 V HN 0.349 nan 8.190 nan 0.000 0.450 714 L N 0.282 121.535 121.223 0.049 0.000 2.156 714 L HA -0.089 4.270 4.340 0.032 0.000 0.208 714 L C 2.444 179.318 176.870 0.007 0.000 1.095 714 L CA 1.904 56.744 54.840 0.000 0.000 0.770 714 L CB -0.553 41.510 42.059 0.007 0.000 0.914 714 L HN 0.604 nan 8.230 nan 0.000 0.439 715 T N -5.638 108.936 114.554 0.033 0.000 2.985 715 T HA 0.115 4.484 4.350 0.032 0.000 0.254 715 T C 0.688 175.417 174.700 0.047 0.000 1.021 715 T CA 0.347 62.464 62.100 0.029 0.000 0.957 715 T CB 0.080 68.959 68.868 0.017 0.000 1.047 715 T HN 0.280 nan 8.240 nan 0.000 0.511 716 T N -0.999 113.607 114.554 0.086 0.000 2.865 716 T HA 0.512 4.881 4.350 0.032 0.000 0.294 716 T C -1.684 173.149 174.700 0.222 0.000 1.119 716 T CA -0.804 61.368 62.100 0.121 0.000 1.007 716 T CB 1.691 70.616 68.868 0.094 0.000 1.225 716 T HN -0.143 nan 8.240 nan 0.000 0.515 717 D N 1.744 122.286 120.400 0.237 0.000 2.508 717 D HA 0.292 4.951 4.640 0.032 0.000 0.224 717 D C -1.169 175.352 176.300 0.368 0.000 1.171 717 D CA 0.476 54.673 54.000 0.329 0.000 1.006 717 D CB -0.669 40.259 40.800 0.213 0.000 1.073 717 D HN 0.527 nan 8.370 nan 0.000 0.513 718 Y N 0.473 120.979 120.300 0.342 0.000 2.470 718 Y HA 0.507 5.076 4.550 0.032 0.000 0.341 718 Y C -1.504 174.610 175.900 0.357 0.000 1.021 718 Y CA -1.078 57.164 58.100 0.237 0.000 1.025 718 Y CB 1.391 39.954 38.460 0.171 0.000 1.266 718 Y HN 0.198 nan 8.280 nan 0.000 0.448 719 A N 5.563 128.215 122.820 -0.279 0.000 2.324 719 A HA 0.687 5.027 4.320 0.032 0.000 0.330 719 A C -2.078 175.244 177.584 -0.437 0.000 1.165 719 A CA -0.698 51.254 52.037 -0.141 0.000 0.813 719 A CB 1.196 20.069 19.000 -0.212 0.000 1.197 719 A HN 0.749 nan 8.150 nan 0.000 0.484 720 L N 2.905 124.076 121.223 -0.086 0.000 2.282 720 L HA 0.458 4.817 4.340 0.032 0.000 0.288 720 L C -0.873 176.013 176.870 0.027 0.000 1.033 720 L CA -0.461 54.384 54.840 0.009 0.000 0.807 720 L CB 1.134 43.319 42.059 0.210 0.000 1.209 720 L HN 0.554 nan 8.230 nan 0.000 0.423 721 L N 6.616 127.856 121.223 0.030 0.000 2.283 721 L HA 0.399 4.759 4.340 0.032 0.000 0.287 721 L C -0.139 176.784 176.870 0.089 0.000 1.073 721 L CA 0.324 55.194 54.840 0.051 0.000 0.822 721 L CB 0.696 42.791 42.059 0.061 0.000 1.186 721 L HN 0.811 nan 8.230 nan 0.000 0.436 722 M N 2.798 122.440 119.600 0.070 0.000 2.501 722 M HA 0.381 4.880 4.480 0.032 0.000 0.293 722 M C -0.642 175.686 176.300 0.048 0.000 1.192 722 M CA -0.660 54.687 55.300 0.077 0.000 0.886 722 M CB 2.804 35.469 32.600 0.109 0.000 1.710 722 M HN 0.482 nan 8.290 nan 0.000 0.457 723 E N 1.149 121.381 120.200 0.053 0.000 2.384 723 E HA 0.051 4.420 4.350 0.032 0.000 0.266 723 E C 0.864 177.513 176.600 0.080 0.000 1.012 723 E CA 0.252 56.673 56.400 0.035 0.000 0.901 723 E CB 0.892 30.631 29.700 0.065 0.000 0.967 723 E HN 0.776 nan 8.360 nan 0.000 0.435 724 S N 1.522 117.236 115.700 0.022 0.000 2.399 724 S HA -0.223 4.266 4.470 0.032 0.000 0.231 724 S C 1.884 176.562 174.600 0.130 0.000 1.022 724 S CA 1.683 59.910 58.200 0.046 0.000 0.983 724 S CB -0.618 62.571 63.200 -0.019 0.000 0.803 724 S HN 0.694 nan 8.310 nan 0.000 0.480 725 T N -0.076 114.579 114.554 0.168 0.000 2.821 725 T HA 0.002 4.371 4.350 0.032 0.000 0.267 725 T C 1.989 177.034 174.700 0.575 0.000 1.046 725 T CA 1.430 63.732 62.100 0.337 0.000 1.139 725 T CB -0.848 68.222 68.868 0.336 0.000 0.871 725 T HN 0.401 nan 8.240 nan 0.000 0.454 726 S N 1.293 117.264 115.700 0.452 0.000 2.387 726 S HA 0.157 4.646 4.470 0.032 0.000 0.226 726 S C 1.990 176.777 174.600 0.311 0.000 1.026 726 S CA 0.733 59.166 58.200 0.388 0.000 0.972 726 S CB -0.446 62.945 63.200 0.319 0.000 0.814 726 S HN 0.479 nan 8.310 nan 0.000 0.477 727 I N 1.550 122.265 120.570 0.241 0.000 2.179 727 I HA -0.205 3.984 4.170 0.032 0.000 0.242 727 I C 2.693 178.927 176.117 0.196 0.000 1.088 727 I CA 1.375 62.783 61.300 0.180 0.000 1.357 727 I CB -0.419 37.656 38.000 0.124 0.000 1.051 727 I HN 0.380 nan 8.210 nan 0.000 0.409 728 E N 0.716 121.067 120.200 0.251 0.000 2.097 728 E HA -0.315 4.054 4.350 0.032 0.000 0.196 728 E C 2.298 179.091 176.600 0.322 0.000 1.000 728 E CA 1.712 58.276 56.400 0.274 0.000 0.804 728 E CB -0.256 29.629 29.700 0.308 0.000 0.740 728 E HN 0.498 nan 8.360 nan 0.000 0.454 729 Y N 0.451 120.902 120.300 0.251 0.000 2.114 729 Y HA -0.200 4.370 4.550 0.033 0.000 0.284 729 Y C 2.198 178.093 175.900 -0.009 0.000 1.143 729 Y CA 1.732 59.826 58.100 -0.011 0.000 1.135 729 Y CB -0.529 37.731 38.460 -0.334 0.000 0.980 729 Y HN -0.009 nan 8.280 nan 0.000 0.499 730 V N -0.092 119.852 119.914 0.050 0.000 2.453 730 V HA -0.205 3.934 4.120 0.032 0.000 0.247 730 V C 2.265 178.323 176.094 -0.061 0.000 1.048 730 V CA 2.634 64.907 62.300 -0.045 0.000 1.049 730 V CB -0.813 31.062 31.823 0.087 0.000 0.672 730 V HN 0.772 nan 8.190 nan 0.000 0.457 731 T N -3.000 111.556 114.554 0.003 0.000 3.035 731 T HA -0.102 4.267 4.350 0.032 0.000 0.268 731 T C 1.569 176.255 174.700 -0.023 0.000 1.109 731 T CA 0.671 62.771 62.100 0.001 0.000 1.119 731 T CB -0.201 68.688 68.868 0.034 0.000 0.900 731 T HN 0.413 nan 8.240 nan 0.000 0.503 732 Q N 0.467 120.238 119.800 -0.050 0.000 2.403 732 Q HA 0.271 4.630 4.340 0.032 0.000 0.203 732 Q C 1.665 177.596 176.000 -0.116 0.000 0.932 732 Q CA 0.322 56.089 55.803 -0.060 0.000 0.945 732 Q CB 0.265 28.989 28.738 -0.022 0.000 1.045 732 Q HN 0.645 nan 8.270 nan 0.000 0.511 733 R N -0.951 119.454 120.500 -0.159 0.000 2.383 733 R HA 0.152 4.511 4.340 0.032 0.000 0.205 733 R C 0.409 176.650 176.300 -0.098 0.000 0.875 733 R CA -0.064 55.937 56.100 -0.165 0.000 1.039 733 R CB 0.613 30.741 30.300 -0.288 0.000 1.267 733 R HN -0.079 nan 8.270 nan 0.000 0.635 734 N N 0.672 119.326 118.700 -0.077 0.000 2.564 734 N HA 0.096 4.855 4.740 0.032 0.000 0.248 734 N C -0.054 175.436 175.510 -0.033 0.000 0.986 734 N CA -0.330 52.694 53.050 -0.045 0.000 0.921 734 N CB 1.244 39.712 38.487 -0.031 0.000 1.136 734 N HN 0.090 nan 8.380 nan 0.000 0.509 735 c N 2.411 120.993 118.600 -0.029 0.000 2.511 735 c HA 0.085 4.674 4.570 0.032 0.000 0.277 735 c C 1.710 175.786 174.090 -0.023 0.000 1.451 735 c CA -0.007 56.308 56.329 -0.023 0.000 1.735 735 c CB -1.818 40.681 42.510 -0.019 0.000 1.704 735 c HN 0.706 nan 8.230 nan 0.000 0.571 736 N N 0.212 118.894 118.700 -0.029 0.000 2.412 736 N HA 0.159 4.919 4.740 0.032 0.000 0.184 736 N C 0.027 175.504 175.510 -0.055 0.000 1.101 736 N CA 0.300 53.325 53.050 -0.041 0.000 0.881 736 N CB 0.167 38.627 38.487 -0.045 0.000 0.969 736 N HN 0.482 nan 8.380 nan 0.000 0.459 737 L N -0.411 120.790 121.223 -0.036 0.000 2.344 737 L HA 0.525 4.884 4.340 0.032 0.000 0.272 737 L C 0.134 177.002 176.870 -0.002 0.000 1.035 737 L CA -0.500 54.325 54.840 -0.026 0.000 0.807 737 L CB 1.961 44.018 42.059 -0.003 0.000 1.237 737 L HN -0.133 nan 8.230 nan 0.000 0.442 738 T N 0.511 115.074 114.554 0.016 0.000 2.894 738 T HA 0.194 4.563 4.350 0.032 0.000 0.309 738 T C -1.186 173.549 174.700 0.058 0.000 1.208 738 T CA -0.524 61.597 62.100 0.035 0.000 1.016 738 T CB 1.916 70.804 68.868 0.033 0.000 1.192 738 T HN 0.638 nan 8.240 nan 0.000 0.491 739 Q N 2.858 122.691 119.800 0.054 0.000 2.314 739 Q HA 0.535 4.895 4.340 0.032 0.000 0.258 739 Q C -0.846 175.184 176.000 0.051 0.000 0.954 739 Q CA -0.267 55.569 55.803 0.055 0.000 0.890 739 Q CB 0.537 29.302 28.738 0.046 0.000 1.210 739 Q HN 0.604 nan 8.270 nan 0.000 0.410 740 I N 4.099 124.699 120.570 0.049 0.000 2.354 740 I HA 0.467 4.657 4.170 0.032 0.000 0.292 740 I C 0.635 176.761 176.117 0.015 0.000 0.989 740 I CA -0.049 61.272 61.300 0.036 0.000 1.188 740 I CB 1.314 39.335 38.000 0.035 0.000 1.342 740 I HN 0.995 nan 8.210 nan 0.000 0.457 741 G N 4.287 113.095 108.800 0.012 0.000 2.698 741 G HA2 -0.077 3.902 3.960 0.032 0.000 0.233 741 G HA3 -0.077 3.902 3.960 0.032 0.000 0.233 741 G C 0.018 174.921 174.900 0.004 0.000 1.352 741 G CA -0.330 44.774 45.100 0.007 0.000 0.879 741 G HN 0.959 nan 8.290 nan 0.000 0.567 742 G N -1.690 107.110 108.800 -0.000 0.000 2.736 742 G HA2 0.687 4.666 3.960 0.032 0.000 0.229 742 G HA3 0.687 4.666 3.960 0.032 0.000 0.229 742 G C -0.555 174.329 174.900 -0.026 0.000 1.380 742 G CA -0.615 44.479 45.100 -0.010 0.000 1.040 742 G HN 0.929 nan 8.290 nan 0.000 0.568 743 L N 0.000 121.198 121.223 -0.042 0.000 2.326 743 L HA 0.381 4.740 4.340 0.032 0.000 0.278 743 L C 1.307 178.124 176.870 -0.087 0.000 1.092 743 L CA 0.099 54.892 54.840 -0.079 0.000 0.810 743 L CB 1.618 43.622 42.059 -0.091 0.000 1.153 743 L HN 0.422 nan 8.230 nan 0.000 0.439 744 I N 1.513 121.992 120.570 -0.153 0.000 3.226 744 I HA -0.001 4.188 4.170 0.032 0.000 0.277 744 I C 0.042 176.036 176.117 -0.204 0.000 1.243 744 I CA 0.454 61.655 61.300 -0.165 0.000 1.459 744 I CB 0.014 37.801 38.000 -0.354 0.000 1.093 744 I HN 0.772 nan 8.210 nan 0.000 0.453 745 D N -1.530 118.709 120.400 -0.268 0.000 2.768 745 D HA 0.300 4.959 4.640 0.032 0.000 0.327 745 D C -0.856 175.331 176.300 -0.188 0.000 1.302 745 D CA -0.600 53.271 54.000 -0.215 0.000 0.897 745 D CB 1.562 42.166 40.800 -0.327 0.000 1.420 745 D HN -0.227 nan 8.370 nan 0.000 0.494 746 S N -1.044 114.563 115.700 -0.155 0.000 2.572 746 S HA 0.671 5.160 4.470 0.032 0.000 0.274 746 S C -1.312 173.192 174.600 -0.160 0.000 1.150 746 S CA -0.652 57.455 58.200 -0.154 0.000 0.944 746 S CB 0.511 63.642 63.200 -0.115 0.000 1.071 746 S HN 0.767 nan 8.310 nan 0.000 0.479 747 K N 2.008 122.284 120.400 -0.207 0.000 2.644 747 K HA 0.696 5.036 4.320 0.032 0.000 0.284 747 K C -0.540 175.874 176.600 -0.310 0.000 1.023 747 K CA -1.174 54.978 56.287 -0.224 0.000 0.809 747 K CB 0.583 32.956 32.500 -0.211 0.000 1.504 747 K HN 0.706 nan 8.250 nan 0.000 0.365 748 G N -0.090 108.506 108.800 -0.339 0.000 2.619 748 G HA2 0.593 4.573 3.960 0.032 0.000 0.296 748 G HA3 0.593 4.573 3.960 0.032 0.000 0.296 748 G C -1.832 172.797 174.900 -0.452 0.000 1.334 748 G CA -0.580 44.264 45.100 -0.426 0.000 0.934 748 G HN 0.280 nan 8.290 nan 0.000 0.476 749 Y N -0.144 119.844 120.300 -0.520 0.000 2.308 749 Y HA 0.648 5.215 4.550 0.029 0.000 0.329 749 Y C 0.935 176.361 175.900 -0.790 0.000 1.111 749 Y CA -0.810 56.889 58.100 -0.669 0.000 1.179 749 Y CB 1.868 39.787 38.460 -0.902 0.000 1.201 749 Y HN 0.693 nan 8.280 nan 0.000 0.483 750 G N 0.859 109.572 108.800 -0.145 0.000 2.642 750 G HA2 0.526 4.506 3.960 0.032 0.000 0.293 750 G HA3 0.526 4.506 3.960 0.032 0.000 0.293 750 G C -1.685 173.539 174.900 0.540 0.000 1.341 750 G CA -0.891 44.319 45.100 0.184 0.000 0.916 750 G HN 0.417 nan 8.290 nan 0.000 0.474 751 V N 0.635 120.869 119.914 0.533 0.000 2.521 751 V HA 0.486 4.626 4.120 0.032 0.000 0.286 751 V C 1.234 177.456 176.094 0.213 0.000 1.034 751 V CA 0.333 62.831 62.300 0.330 0.000 1.045 751 V CB 0.958 32.901 31.823 0.200 0.000 0.974 751 V HN 0.904 nan 8.190 nan 0.000 0.480 752 G N 3.484 112.306 108.800 0.037 0.000 2.377 752 G HA2 0.638 4.618 3.960 0.032 0.000 0.299 752 G HA3 0.638 4.618 3.960 0.032 0.000 0.299 752 G C -0.115 174.656 174.900 -0.215 0.000 1.150 752 G CA 0.014 44.956 45.100 -0.264 0.000 0.847 752 G HN 0.870 nan 8.290 nan 0.000 0.501 753 T N -0.195 114.203 114.554 -0.259 0.000 2.896 753 T HA 0.707 5.076 4.350 0.032 0.000 0.297 753 T C -3.157 171.380 174.700 -0.272 0.000 1.108 753 T CA -1.943 60.030 62.100 -0.212 0.000 1.004 753 T CB 2.496 71.300 68.868 -0.107 0.000 1.159 753 T HN 0.235 nan 8.240 nan 0.000 0.499 754 P HA 0.255 nan 4.420 nan 0.000 0.269 754 P C 0.056 177.233 177.300 -0.206 0.000 1.209 754 P CA -0.481 62.405 63.100 -0.357 0.000 0.776 754 P CB 0.221 31.485 31.700 -0.727 0.000 0.876 755 I N 1.973 122.451 120.570 -0.153 0.000 2.826 755 I HA -0.062 4.127 4.170 0.032 0.000 0.295 755 I C 1.591 177.694 176.117 -0.024 0.000 1.213 755 I CA 1.610 62.861 61.300 -0.081 0.000 1.436 755 I CB -0.587 37.374 38.000 -0.065 0.000 1.348 755 I HN 0.764 nan 8.210 nan 0.000 0.570 756 G N 3.899 112.686 108.800 -0.022 0.000 2.176 756 G HA2 -0.278 3.701 3.960 0.032 0.000 0.253 756 G HA3 -0.278 3.701 3.960 0.032 0.000 0.253 756 G C 0.471 175.369 174.900 -0.003 0.000 0.979 756 G CA 0.255 45.353 45.100 -0.003 0.000 0.641 756 G HN 0.712 nan 8.290 nan 0.000 0.530 757 S N 1.425 117.116 115.700 -0.015 0.000 2.546 757 S HA 0.391 4.880 4.470 0.032 0.000 0.290 757 S C 0.174 174.752 174.600 -0.036 0.000 1.290 757 S CA 0.026 58.227 58.200 0.001 0.000 1.069 757 S CB 1.053 64.261 63.200 0.014 0.000 0.846 757 S HN 0.269 nan 8.310 nan 0.000 0.495 758 P HA 0.021 nan 4.420 nan 0.000 0.241 758 P C 0.212 177.314 177.300 -0.329 0.000 1.191 758 P CA 0.795 63.746 63.100 -0.249 0.000 0.771 758 P CB -0.057 31.417 31.700 -0.377 0.000 0.929 759 Y N -0.565 119.710 120.300 -0.043 0.000 2.503 759 Y HA 0.153 4.719 4.550 0.028 0.000 0.278 759 Y C 2.794 178.684 175.900 -0.016 0.000 1.111 759 Y CA 0.065 58.141 58.100 -0.040 0.000 1.270 759 Y CB -0.518 37.880 38.460 -0.104 0.000 1.063 759 Y HN -0.197 nan 8.280 nan 0.000 0.548 760 R N 1.189 121.749 120.500 0.101 0.000 2.083 760 R HA -0.182 4.177 4.340 0.032 0.000 0.237 760 R C 1.017 177.363 176.300 0.077 0.000 1.137 760 R CA 2.159 58.304 56.100 0.076 0.000 0.951 760 R CB -0.506 29.816 30.300 0.036 0.000 0.851 760 R HN 0.308 nan 8.270 nan 0.000 0.434 761 D N 0.461 120.891 120.400 0.050 0.000 2.144 761 D HA -0.112 4.547 4.640 0.032 0.000 0.200 761 D C 1.929 178.266 176.300 0.061 0.000 0.978 761 D CA 1.106 55.135 54.000 0.047 0.000 0.833 761 D CB -0.060 40.754 40.800 0.023 0.000 0.961 761 D HN 0.311 nan 8.370 nan 0.000 0.470 762 K N 0.330 120.772 120.400 0.069 0.000 2.057 762 K HA -0.073 4.266 4.320 0.032 0.000 0.207 762 K C 2.305 178.978 176.600 0.122 0.000 1.049 762 K CA 0.670 57.015 56.287 0.096 0.000 0.931 762 K CB -0.027 32.545 32.500 0.119 0.000 0.714 762 K HN 0.185 nan 8.250 nan 0.000 0.440 763 I N 0.770 121.424 120.570 0.140 0.000 2.202 763 I HA -0.260 3.929 4.170 0.032 0.000 0.242 763 I C 2.271 178.460 176.117 0.120 0.000 1.091 763 I CA 1.218 62.601 61.300 0.138 0.000 1.368 763 I CB -0.455 37.628 38.000 0.138 0.000 1.058 763 I HN 0.177 nan 8.210 nan 0.000 0.410 764 T N 1.326 115.947 114.554 0.111 0.000 2.665 764 T HA -0.192 4.177 4.350 0.032 0.000 0.268 764 T C 1.888 176.641 174.700 0.088 0.000 1.035 764 T CA 1.651 63.813 62.100 0.104 0.000 1.151 764 T CB -0.318 68.603 68.868 0.088 0.000 0.862 764 T HN 0.230 nan 8.240 nan 0.000 0.438 765 I N 1.157 121.772 120.570 0.076 0.000 2.163 765 I HA -0.212 3.977 4.170 0.032 0.000 0.243 765 I C 2.881 179.037 176.117 0.064 0.000 1.085 765 I CA 1.221 62.558 61.300 0.063 0.000 1.347 765 I CB -0.500 37.533 38.000 0.054 0.000 1.044 765 I HN 0.197 nan 8.210 nan 0.000 0.408 766 A N 0.956 123.820 122.820 0.073 0.000 1.908 766 A HA -0.190 4.149 4.320 0.032 0.000 0.218 766 A C 2.325 179.947 177.584 0.064 0.000 1.181 766 A CA 1.581 53.656 52.037 0.063 0.000 0.627 766 A CB -0.860 18.181 19.000 0.067 0.000 0.818 766 A HN 0.388 nan 8.150 nan 0.000 0.445 767 I N -0.419 120.203 120.570 0.087 0.000 2.226 767 I HA -0.274 3.916 4.170 0.032 0.000 0.245 767 I C 2.395 178.572 176.117 0.101 0.000 1.100 767 I CA 1.190 62.557 61.300 0.111 0.000 1.374 767 I CB -0.299 37.803 38.000 0.169 0.000 1.057 767 I HN 0.313 nan 8.210 nan 0.000 0.413 768 L N -0.000 121.274 121.223 0.085 0.000 2.046 768 L HA -0.264 4.095 4.340 0.032 0.000 0.208 768 L C 2.688 179.593 176.870 0.057 0.000 1.077 768 L CA 1.385 56.267 54.840 0.068 0.000 0.747 768 L CB -0.640 41.452 42.059 0.056 0.000 0.896 768 L HN 0.372 nan 8.230 nan 0.000 0.432 769 Q N 0.515 120.346 119.800 0.051 0.000 2.030 769 Q HA -0.236 4.124 4.340 0.032 0.000 0.204 769 Q C 2.378 178.404 176.000 0.043 0.000 0.986 769 Q CA 1.753 57.580 55.803 0.041 0.000 0.843 769 Q CB -0.113 28.646 28.738 0.035 0.000 0.904 769 Q HN 0.510 nan 8.270 nan 0.000 0.420 770 L N 0.499 121.751 121.223 0.049 0.000 2.083 770 L HA -0.232 4.127 4.340 0.032 0.000 0.209 770 L C 2.824 179.736 176.870 0.071 0.000 1.083 770 L CA 1.612 56.482 54.840 0.051 0.000 0.752 770 L CB -0.615 41.469 42.059 0.042 0.000 0.899 770 L HN 0.432 nan 8.230 nan 0.000 0.433 771 Q N 0.702 120.552 119.800 0.083 0.000 2.002 771 Q HA -0.264 4.095 4.340 0.032 0.000 0.204 771 Q C 2.005 178.043 176.000 0.062 0.000 0.988 771 Q CA 2.072 57.929 55.803 0.089 0.000 0.843 771 Q CB -0.050 28.741 28.738 0.087 0.000 0.908 771 Q HN 0.529 nan 8.270 nan 0.000 0.420 772 E N 0.172 120.400 120.200 0.047 0.000 2.150 772 E HA -0.172 4.197 4.350 0.032 0.000 0.193 772 E C 1.724 178.341 176.600 0.028 0.000 0.985 772 E CA 1.097 57.516 56.400 0.031 0.000 0.814 772 E CB 0.070 29.785 29.700 0.027 0.000 0.752 772 E HN 0.470 nan 8.360 nan 0.000 0.466 773 E N -0.598 119.623 120.200 0.035 0.000 2.482 773 E HA -0.019 4.350 4.350 0.032 0.000 0.196 773 E C 1.023 177.647 176.600 0.040 0.000 1.047 773 E CA 0.319 56.738 56.400 0.032 0.000 0.869 773 E CB 0.270 29.988 29.700 0.031 0.000 0.836 773 E HN 0.392 nan 8.360 nan 0.000 0.520 774 G N 1.512 110.344 108.800 0.053 0.000 2.179 774 G HA2 -0.361 3.618 3.960 0.032 0.000 0.260 774 G HA3 -0.361 3.618 3.960 0.032 0.000 0.260 774 G C 0.901 175.874 174.900 0.122 0.000 0.977 774 G CA 0.674 45.821 45.100 0.078 0.000 0.641 774 G HN 0.244 nan 8.290 nan 0.000 0.533 775 K N -0.257 120.198 120.400 0.092 0.000 2.097 775 K HA 0.204 4.543 4.320 0.032 0.000 0.205 775 K C 2.542 179.204 176.600 0.103 0.000 1.050 775 K CA 1.217 57.552 56.287 0.081 0.000 0.938 775 K CB -0.180 32.346 32.500 0.043 0.000 0.718 775 K HN 0.465 nan 8.250 nan 0.000 0.442 776 L N 0.278 121.582 121.223 0.134 0.000 2.046 776 L HA -0.222 4.138 4.340 0.032 0.000 0.208 776 L C 2.734 179.750 176.870 0.244 0.000 1.077 776 L CA 1.273 56.231 54.840 0.198 0.000 0.747 776 L CB -0.734 41.470 42.059 0.241 0.000 0.896 776 L HN 0.403 nan 8.230 nan 0.000 0.432 777 H N 0.698 119.840 119.070 0.119 0.000 2.290 777 H HA -0.203 4.371 4.556 0.030 0.000 0.298 777 H C 2.332 177.723 175.328 0.105 0.000 1.087 777 H CA 2.112 58.214 56.048 0.091 0.000 1.291 777 H CB 0.020 29.813 29.762 0.052 0.000 1.369 777 H HN 0.261 nan 8.280 nan 0.000 0.492 778 M N -0.125 119.546 119.600 0.119 0.000 2.106 778 M HA -0.234 4.265 4.480 0.032 0.000 0.259 778 M C 2.728 179.068 176.300 0.067 0.000 1.068 778 M CA 1.752 57.087 55.300 0.058 0.000 1.100 778 M CB -0.279 32.374 32.600 0.088 0.000 1.351 778 M HN 0.286 nan 8.290 nan 0.000 0.404 779 M N -0.393 119.287 119.600 0.134 0.000 2.175 779 M HA -0.188 4.311 4.480 0.032 0.000 0.264 779 M C 2.225 178.828 176.300 0.506 0.000 1.063 779 M CA 1.525 56.971 55.300 0.243 0.000 1.119 779 M CB -0.374 32.246 32.600 0.033 0.000 1.377 779 M HN 0.156 nan 8.290 nan 0.000 0.415 780 K N 0.470 121.110 120.400 0.400 0.000 2.057 780 K HA -0.146 4.194 4.320 0.032 0.000 0.206 780 K C 1.843 178.587 176.600 0.240 0.000 1.050 780 K CA 1.202 57.656 56.287 0.279 0.000 0.935 780 K CB 0.108 32.522 32.500 -0.143 0.000 0.715 780 K HN 0.169 nan 8.250 nan 0.000 0.439 781 E N 0.948 121.160 120.200 0.021 0.000 2.085 781 E HA -0.239 4.130 4.350 0.032 0.000 0.194 781 E C 1.893 178.546 176.600 0.089 0.000 0.994 781 E CA 1.144 57.551 56.400 0.012 0.000 0.801 781 E CB -0.103 29.535 29.700 -0.104 0.000 0.743 781 E HN 0.382 nan 8.360 nan 0.000 0.453 782 K N -0.174 120.256 120.400 0.049 0.000 2.057 782 K HA -0.166 4.173 4.320 0.032 0.000 0.207 782 K C 1.686 178.158 176.600 -0.214 0.000 1.049 782 K CA 1.432 57.624 56.287 -0.158 0.000 0.931 782 K CB -0.119 32.190 32.500 -0.318 0.000 0.714 782 K HN 0.116 nan 8.250 nan 0.000 0.440 783 W N -1.212 120.262 121.300 0.290 0.000 2.996 783 W HA 0.117 4.795 4.660 0.029 0.000 0.270 783 W C 1.700 178.342 176.519 0.203 0.000 1.280 783 W CA -0.669 56.809 57.345 0.221 0.000 1.549 783 W CB 0.163 29.744 29.460 0.202 0.000 1.079 783 W HN 0.148 nan 8.180 nan 0.000 0.629 784 W N 0.593 122.046 121.300 0.255 0.000 2.762 784 W HA 0.160 4.842 4.660 0.036 0.000 0.265 784 W C 1.729 178.330 176.519 0.137 0.000 1.263 784 W CA 0.339 57.834 57.345 0.251 0.000 1.411 784 W CB -0.400 29.161 29.460 0.169 0.000 1.065 784 W HN -0.403 nan 8.180 nan 0.000 0.609 785 R N 1.489 122.149 120.500 0.268 0.000 2.698 785 R HA 0.294 4.654 4.340 0.032 0.000 0.266 785 R C 0.699 177.042 176.300 0.072 0.000 1.026 785 R CA 0.989 57.167 56.100 0.130 0.000 1.102 785 R CB -0.638 29.701 30.300 0.066 0.000 0.978 785 R HN 0.156 nan 8.270 nan 0.000 0.436 786 G N -0.879 107.944 108.800 0.038 0.000 3.229 786 G HA2 0.419 4.398 3.960 0.032 0.000 0.165 786 G HA3 0.419 4.398 3.960 0.032 0.000 0.165 786 G C 0.903 175.837 174.900 0.057 0.000 1.753 786 G CA 1.135 46.261 45.100 0.043 0.000 1.054 786 G HN 2.252 nan 8.290 nan 0.000 0.544 787 N N -1.560 117.162 118.700 0.037 0.000 3.451 787 N HA 0.186 4.945 4.740 0.032 0.000 0.254 787 N C 0.960 176.471 175.510 0.001 0.000 1.080 787 N CA 1.440 54.501 53.050 0.019 0.000 0.672 787 N CB -1.625 36.874 38.487 0.019 0.000 1.159 787 N HN 1.562 nan 8.380 nan 0.000 0.587 788 G N -1.892 106.904 108.800 -0.006 0.000 2.649 788 G HA2 0.474 4.453 3.960 0.032 0.000 0.199 788 G HA3 0.474 4.453 3.960 0.032 0.000 0.199 788 G C 0.356 175.245 174.900 -0.018 0.000 1.085 788 G CA 1.032 46.119 45.100 -0.021 0.000 0.804 788 G HN 1.243 nan 8.290 nan 0.000 0.671 789 c N 0.708 119.302 118.600 -0.010 0.000 2.898 789 c HA 0.681 5.270 4.570 0.032 0.000 0.304 789 c C -2.003 172.087 174.090 -0.000 0.000 1.237 789 c CA -1.140 55.184 56.329 -0.008 0.000 1.529 789 c CB 1.429 43.933 42.510 -0.011 0.000 2.021 789 c HN 0.308 nan 8.230 nan 0.000 0.474 790 P HA 0.000 nan 4.420 nan 0.000 0.216 790 P CA 0.000 63.102 63.100 0.003 0.000 0.800 790 P CB 0.000 31.701 31.700 0.002 0.000 0.726