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 3fzs_1_A DATA FIRST_RESID 420 DATA SEQUENCE IAREDVVLNR ILGEGFFGEV YEGVYTNHKG EKINVAVKTC KKDCTLDNKE DATA SEQUENCE KFMSEAVIMK NLDHPHIVKL IGIIEEEPTW IIMELYPYGE LGHYLERNKN DATA SEQUENCE SLKVLTLVLY SLQICKAMAY LESINCVHRD IAVRNILVAS PECVKLGDFG DATA SEQUENCE XXXXXXXXXX XXXXXXXLPI KWMSPESINF RRFTTASDVW MFAVCMWEIL DATA SEQUENCE SFGKQPFFWL ENKDVIGVLE KGDRLPKPDL CPPVLYTLMT RCWDYDPSDR DATA SEQUENCE PRFTELVCSL SDVYQMEKDI A 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 420 I HA 0.000 nan 4.170 nan 0.000 0.288 420 I C 0.000 176.148 176.117 0.052 0.000 1.063 420 I CA 0.000 61.329 61.300 0.049 0.000 1.566 420 I CB 0.000 37.961 38.000 -0.066 0.000 1.214 421 A N 5.456 128.331 122.820 0.092 0.000 2.331 421 A HA 0.495 4.785 4.320 -0.051 0.000 0.283 421 A C 1.141 178.765 177.584 0.066 0.000 1.142 421 A CA -0.264 51.807 52.037 0.057 0.000 0.812 421 A CB 0.781 19.816 19.000 0.058 0.000 1.074 421 A HN 0.936 nan 8.150 nan 0.000 0.497 422 R N 0.877 121.376 120.500 -0.002 0.000 2.127 422 R HA -0.186 4.124 4.340 -0.051 0.000 0.238 422 R C 1.656 177.989 176.300 0.055 0.000 1.134 422 R CA 2.079 58.168 56.100 -0.019 0.000 0.975 422 R CB -0.104 30.072 30.300 -0.208 0.000 0.865 422 R HN 0.970 nan 8.270 nan 0.000 0.447 423 E N -0.428 119.794 120.200 0.036 0.000 2.338 423 E HA -0.163 4.156 4.350 -0.051 0.000 0.197 423 E C 0.605 177.251 176.600 0.077 0.000 1.007 423 E CA 1.102 57.530 56.400 0.048 0.000 0.849 423 E CB -0.014 29.700 29.700 0.023 0.000 0.774 423 E HN 0.305 nan 8.360 nan 0.000 0.506 424 D N 0.872 121.342 120.400 0.116 0.000 2.355 424 D HA 0.033 4.642 4.640 -0.051 0.000 0.218 424 D C -0.206 176.223 176.300 0.215 0.000 1.004 424 D CA 0.372 54.457 54.000 0.140 0.000 0.880 424 D CB 0.605 41.531 40.800 0.210 0.000 0.911 424 D HN 0.029 nan 8.370 nan 0.000 0.528 425 V N 1.505 121.558 119.914 0.231 0.000 2.378 425 V HA 0.254 4.343 4.120 -0.051 0.000 0.288 425 V C 0.011 176.213 176.094 0.180 0.000 1.016 425 V CA -0.772 61.675 62.300 0.245 0.000 0.840 425 V CB 2.346 34.355 31.823 0.310 0.000 0.994 425 V HN -0.276 nan 8.190 nan 0.000 0.431 426 V N 6.608 126.586 119.914 0.106 0.000 2.347 426 V HA 0.433 4.522 4.120 -0.051 0.000 0.280 426 V C 0.061 176.165 176.094 0.015 0.000 1.021 426 V CA -0.503 61.833 62.300 0.060 0.000 0.847 426 V CB 1.502 33.347 31.823 0.036 0.000 0.990 426 V HN 0.644 nan 8.190 nan 0.000 0.444 427 L N 4.690 125.896 121.223 -0.029 0.000 2.371 427 L HA 0.436 4.745 4.340 -0.051 0.000 0.272 427 L C 0.918 177.777 176.870 -0.018 0.000 1.124 427 L CA -0.235 54.555 54.840 -0.083 0.000 0.816 427 L CB 0.590 42.490 42.059 -0.266 0.000 1.129 427 L HN 0.607 nan 8.230 nan 0.000 0.448 428 N N 1.788 120.497 118.700 0.016 0.000 2.564 428 N HA 0.131 4.840 4.740 -0.051 0.000 0.202 428 N C -0.132 175.409 175.510 0.052 0.000 1.052 428 N CA 0.219 53.285 53.050 0.025 0.000 0.872 428 N CB 0.627 39.120 38.487 0.011 0.000 1.303 428 N HN 0.614 nan 8.380 nan 0.000 0.440 429 R N -0.512 120.042 120.500 0.089 0.000 2.728 429 R HA 0.383 4.692 4.340 -0.051 0.000 0.274 429 R C -1.504 174.822 176.300 0.044 0.000 1.032 429 R CA -0.628 55.516 56.100 0.074 0.000 0.866 429 R CB 0.467 30.775 30.300 0.014 0.000 1.263 429 R HN -0.194 nan 8.270 nan 0.000 0.475 430 I N 2.624 123.140 120.570 -0.090 0.000 2.416 430 I HA 0.055 4.194 4.170 -0.051 0.000 0.288 430 I C 1.214 177.204 176.117 -0.212 0.000 1.051 430 I CA -0.351 60.743 61.300 -0.344 0.000 1.375 430 I CB 0.995 38.772 38.000 -0.372 0.000 1.407 430 I HN 0.530 nan 8.210 nan 0.000 0.516 431 L N 5.674 126.761 121.223 -0.227 0.000 2.249 431 L HA 0.319 4.628 4.340 -0.051 0.000 0.207 431 L C 1.013 177.809 176.870 -0.125 0.000 1.090 431 L CA 0.265 55.020 54.840 -0.141 0.000 0.802 431 L CB -0.061 41.921 42.059 -0.128 0.000 0.947 431 L HN 0.825 nan 8.230 nan 0.000 0.453 432 G N -0.819 107.884 108.800 -0.161 0.000 2.356 432 G HA2 0.290 4.219 3.960 -0.051 0.000 0.294 432 G HA3 0.290 4.219 3.960 -0.051 0.000 0.294 432 G C -1.745 173.078 174.900 -0.127 0.000 1.423 432 G CA -0.706 44.327 45.100 -0.111 0.000 0.806 432 G HN -0.145 nan 8.290 nan 0.000 0.527 433 E N 0.335 120.486 120.200 -0.082 0.000 2.014 433 E HA 0.515 4.834 4.350 -0.051 0.000 0.275 433 E C 0.927 177.509 176.600 -0.028 0.000 0.997 433 E CA 0.203 56.561 56.400 -0.071 0.000 0.804 433 E CB 1.200 30.862 29.700 -0.064 0.000 1.090 433 E HN 0.767 nan 8.360 nan 0.000 0.401 434 G N 1.219 110.017 108.800 -0.004 0.000 2.631 434 G HA2 -0.064 3.865 3.960 -0.051 0.000 0.271 434 G HA3 -0.064 3.865 3.960 -0.051 0.000 0.271 434 G C 0.336 175.263 174.900 0.044 0.000 1.302 434 G CA -0.437 44.700 45.100 0.062 0.000 1.002 434 G HN 0.589 nan 8.290 nan 0.000 0.519 435 F N -0.958 118.916 119.950 -0.126 0.000 2.259 435 F HA 0.143 4.640 4.527 -0.050 0.000 0.298 435 F C 1.767 177.299 175.800 -0.447 0.000 1.088 435 F CA 1.072 58.861 58.000 -0.351 0.000 1.358 435 F CB 0.143 38.803 39.000 -0.568 0.000 1.040 435 F HN 0.232 nan 8.300 nan 0.000 0.505 436 F N -0.465 119.534 119.950 0.082 0.000 2.724 436 F HA 0.483 4.978 4.527 -0.052 0.000 0.306 436 F C 0.912 176.639 175.800 -0.123 0.000 1.100 436 F CA 0.392 58.358 58.000 -0.058 0.000 1.255 436 F CB 0.282 39.294 39.000 0.020 0.000 1.072 436 F HN -0.062 nan 8.300 nan 0.000 0.589 437 G N -0.426 108.414 108.800 0.067 0.000 2.313 437 G HA2 0.322 4.251 3.960 -0.051 0.000 0.296 437 G HA3 0.322 4.251 3.960 -0.051 0.000 0.296 437 G C -1.552 173.361 174.900 0.022 0.000 1.356 437 G CA -1.043 44.071 45.100 0.022 0.000 0.833 437 G HN -0.150 nan 8.290 nan 0.000 0.552 438 E N -1.153 119.043 120.200 -0.007 0.000 2.408 438 E HA 0.441 4.760 4.350 -0.051 0.000 0.259 438 E C 0.092 176.623 176.600 -0.114 0.000 1.110 438 E CA 0.001 56.320 56.400 -0.136 0.000 0.929 438 E CB 1.401 30.898 29.700 -0.338 0.000 0.971 438 E HN 0.385 nan 8.360 nan 0.000 0.438 439 V N 3.165 122.948 119.914 -0.218 0.000 2.417 439 V HA 0.289 4.379 4.120 -0.051 0.000 0.291 439 V C -0.923 174.980 176.094 -0.319 0.000 1.024 439 V CA -0.640 61.574 62.300 -0.145 0.000 0.861 439 V CB 0.330 32.105 31.823 -0.081 0.000 0.985 439 V HN 0.536 nan 8.190 nan 0.000 0.436 440 Y N 1.946 122.151 120.300 -0.158 0.000 2.420 440 Y HA 0.472 4.991 4.550 -0.052 0.000 0.334 440 Y C 0.495 176.302 175.900 -0.156 0.000 1.094 440 Y CA -0.599 57.400 58.100 -0.169 0.000 1.126 440 Y CB 1.496 39.805 38.460 -0.251 0.000 1.217 440 Y HN 0.640 nan 8.280 nan 0.000 0.462 441 E N 1.037 121.252 120.200 0.026 0.000 2.301 441 E HA 0.601 4.920 4.350 -0.051 0.000 0.275 441 E C -0.425 176.174 176.600 -0.002 0.000 1.030 441 E CA -0.340 56.051 56.400 -0.015 0.000 0.852 441 E CB 0.896 30.580 29.700 -0.027 0.000 1.060 441 E HN 0.868 nan 8.360 nan 0.000 0.401 442 G N 1.263 110.048 108.800 -0.025 0.000 2.727 442 G HA2 0.492 4.422 3.960 -0.051 0.000 0.289 442 G HA3 0.492 4.422 3.960 -0.051 0.000 0.289 442 G C -1.559 173.341 174.900 0.000 0.000 1.418 442 G CA -0.553 44.537 45.100 -0.017 0.000 0.818 442 G HN 0.443 nan 8.290 nan 0.000 0.486 443 V N 0.617 120.546 119.914 0.024 0.000 2.444 443 V HA 0.420 4.510 4.120 -0.051 0.000 0.294 443 V C -1.371 174.781 176.094 0.096 0.000 1.022 443 V CA -0.727 61.594 62.300 0.035 0.000 0.850 443 V CB 1.376 33.201 31.823 0.004 0.000 0.992 443 V HN 0.722 nan 8.190 nan 0.000 0.426 444 Y N 3.858 124.140 120.300 -0.030 0.000 2.335 444 Y HA 0.570 5.088 4.550 -0.052 0.000 0.339 444 Y C 0.358 176.238 175.900 -0.033 0.000 0.987 444 Y CA -0.538 57.550 58.100 -0.020 0.000 1.140 444 Y CB 1.430 39.876 38.460 -0.024 0.000 1.173 444 Y HN 0.627 nan 8.280 nan 0.000 0.486 445 T N 7.882 122.156 114.554 -0.468 0.000 2.738 445 T HA 0.196 4.515 4.350 -0.051 0.000 0.298 445 T C -0.040 174.143 174.700 -0.863 0.000 0.962 445 T CA -0.823 60.970 62.100 -0.511 0.000 0.972 445 T CB -0.364 68.366 68.868 -0.230 0.000 0.928 445 T HN 0.763 nan 8.240 nan 0.000 0.474 446 N N 2.281 120.407 118.700 -0.957 0.000 2.327 446 N HA 0.009 4.718 4.740 -0.051 0.000 0.257 446 N C 1.344 176.598 175.510 -0.427 0.000 1.281 446 N CA -0.536 52.024 53.050 -0.817 0.000 0.942 446 N CB 0.182 38.259 38.487 -0.683 0.000 1.199 446 N HN 0.708 nan 8.380 nan 0.000 0.532 447 H N -2.061 116.953 119.070 -0.094 0.000 2.518 447 H HA -0.019 4.507 4.556 -0.050 0.000 0.289 447 H C 0.851 176.152 175.328 -0.046 0.000 1.051 447 H CA 0.923 56.944 56.048 -0.045 0.000 1.280 447 H CB 0.101 29.860 29.762 -0.004 0.000 1.380 447 H HN 0.590 nan 8.280 nan 0.000 0.566 448 K N 0.408 120.791 120.400 -0.028 0.000 2.426 448 K HA 0.066 4.355 4.320 -0.051 0.000 0.193 448 K C 1.061 177.637 176.600 -0.040 0.000 1.028 448 K CA 0.503 56.805 56.287 0.025 0.000 1.047 448 K CB 0.271 32.786 32.500 0.026 0.000 0.821 448 K HN 0.528 nan 8.250 nan 0.000 0.513 449 G N 1.931 110.673 108.800 -0.097 0.000 2.179 449 G HA2 -0.306 3.624 3.960 -0.051 0.000 0.260 449 G HA3 -0.306 3.624 3.960 -0.051 0.000 0.260 449 G C -0.274 174.562 174.900 -0.107 0.000 0.977 449 G CA 0.594 45.639 45.100 -0.093 0.000 0.641 449 G HN 0.589 nan 8.290 nan 0.000 0.533 450 E N 0.871 120.996 120.200 -0.124 0.000 2.354 450 E HA 0.504 4.824 4.350 -0.051 0.000 0.269 450 E C -0.316 176.198 176.600 -0.144 0.000 1.036 450 E CA -0.490 55.847 56.400 -0.105 0.000 0.876 450 E CB 0.927 30.583 29.700 -0.074 0.000 1.009 450 E HN 0.295 nan 8.360 nan 0.000 0.416 451 K N 3.637 123.979 120.400 -0.097 0.000 2.234 451 K HA 0.346 4.635 4.320 -0.051 0.000 0.277 451 K C -0.655 175.911 176.600 -0.057 0.000 1.038 451 K CA -0.657 55.574 56.287 -0.093 0.000 0.888 451 K CB 0.814 33.276 32.500 -0.063 0.000 1.091 451 K HN 0.436 nan 8.250 nan 0.000 0.467 452 I N 2.864 123.410 120.570 -0.040 0.000 2.362 452 I HA 0.103 4.242 4.170 -0.051 0.000 0.289 452 I C 0.135 176.253 176.117 0.002 0.000 0.994 452 I CA -0.647 60.655 61.300 0.004 0.000 1.158 452 I CB 1.099 39.154 38.000 0.091 0.000 1.315 452 I HN 0.397 nan 8.210 nan 0.000 0.451 453 N N 5.942 124.612 118.700 -0.050 0.000 2.483 453 N HA 0.298 5.007 4.740 -0.051 0.000 0.264 453 N C -0.516 174.934 175.510 -0.100 0.000 1.197 453 N CA 0.090 53.098 53.050 -0.069 0.000 0.927 453 N CB 1.468 39.900 38.487 -0.092 0.000 1.065 453 N HN 0.442 nan 8.380 nan 0.000 0.461 454 V N -1.650 118.222 119.914 -0.069 0.000 3.007 454 V HA 0.885 4.974 4.120 -0.051 0.000 0.311 454 V C -0.456 175.585 176.094 -0.090 0.000 1.120 454 V CA -1.276 60.971 62.300 -0.087 0.000 0.980 454 V CB 1.619 33.415 31.823 -0.045 0.000 1.033 454 V HN 0.638 nan 8.190 nan 0.000 0.429 455 A N 2.425 125.181 122.820 -0.106 0.000 2.304 455 A HA 0.849 5.138 4.320 -0.051 0.000 0.323 455 A C -0.569 176.972 177.584 -0.073 0.000 1.195 455 A CA -0.654 51.325 52.037 -0.097 0.000 0.826 455 A CB 1.355 20.273 19.000 -0.136 0.000 1.184 455 A HN 1.415 nan 8.150 nan 0.000 0.496 456 V N 3.925 123.797 119.914 -0.071 0.000 2.350 456 V HA 0.263 4.352 4.120 -0.051 0.000 0.285 456 V C -0.035 176.038 176.094 -0.036 0.000 1.014 456 V CA -0.610 61.630 62.300 -0.101 0.000 0.831 456 V CB 1.152 32.790 31.823 -0.308 0.000 1.000 456 V HN 0.894 nan 8.190 nan 0.000 0.433 457 K N 3.119 123.562 120.400 0.073 0.000 2.205 457 K HA 0.629 4.919 4.320 -0.051 0.000 0.279 457 K C 0.295 177.118 176.600 0.372 0.000 1.027 457 K CA -0.334 56.090 56.287 0.228 0.000 0.932 457 K CB 1.644 34.328 32.500 0.306 0.000 1.032 457 K HN 0.839 nan 8.250 nan 0.000 0.466 458 T N -1.870 112.851 114.554 0.279 0.000 2.926 458 T HA 0.471 4.791 4.350 -0.051 0.000 0.289 458 T C -0.742 173.830 174.700 -0.214 0.000 1.054 458 T CA -0.853 61.338 62.100 0.151 0.000 1.015 458 T CB 1.549 70.502 68.868 0.142 0.000 1.167 458 T HN 0.669 nan 8.240 nan 0.000 0.526 459 C N 2.836 121.862 119.300 -0.458 0.000 2.482 459 C HA 0.672 5.101 4.460 -0.051 0.000 0.317 459 C C -0.029 174.823 174.990 -0.230 0.000 1.197 459 C CA -0.929 57.721 59.018 -0.615 0.000 1.432 459 C CB 0.188 27.153 27.740 -1.292 0.000 2.062 459 C HN 1.235 nan 8.230 nan 0.000 0.471 460 K N 4.786 125.119 120.400 -0.111 0.000 2.489 460 K HA 0.025 4.315 4.320 -0.051 0.000 0.278 460 K C 0.921 177.482 176.600 -0.064 0.000 1.000 460 K CA 0.168 56.424 56.287 -0.052 0.000 1.012 460 K CB 0.783 33.268 32.500 -0.025 0.000 0.903 460 K HN 0.796 nan 8.250 nan 0.000 0.485 461 K N 1.584 121.961 120.400 -0.038 0.000 2.097 461 K HA -0.171 4.119 4.320 -0.051 0.000 0.206 461 K C 0.827 177.407 176.600 -0.033 0.000 1.049 461 K CA 1.848 58.113 56.287 -0.037 0.000 0.933 461 K CB -0.009 32.479 32.500 -0.020 0.000 0.717 461 K HN 0.920 nan 8.250 nan 0.000 0.442 462 D N 0.690 121.075 120.400 -0.024 0.000 2.352 462 D HA -0.051 4.559 4.640 -0.051 0.000 0.236 462 D C 0.555 176.847 176.300 -0.014 0.000 1.148 462 D CA -0.289 53.701 54.000 -0.017 0.000 0.844 462 D CB -1.271 39.522 40.800 -0.012 0.000 0.933 462 D HN 0.240 nan 8.370 nan 0.000 0.507 463 C N 0.421 119.708 119.300 -0.021 0.000 2.580 463 C HA 0.657 5.086 4.460 -0.051 0.000 0.371 463 C C 1.241 176.226 174.990 -0.008 0.000 1.308 463 C CA -0.598 58.416 59.018 -0.007 0.000 2.428 463 C CB 0.297 28.023 27.740 -0.022 0.000 2.529 463 C HN 0.403 nan 8.230 nan 0.000 0.657 464 T N 0.316 114.878 114.554 0.013 0.000 2.813 464 T HA 0.232 4.551 4.350 -0.051 0.000 0.297 464 T C 1.059 175.756 174.700 -0.005 0.000 1.036 464 T CA -0.468 61.639 62.100 0.012 0.000 1.044 464 T CB 0.301 69.190 68.868 0.035 0.000 0.993 464 T HN 0.685 nan 8.240 nan 0.000 0.535 465 L N 0.303 121.524 121.223 -0.003 0.000 2.079 465 L HA -0.079 4.230 4.340 -0.051 0.000 0.210 465 L C 2.655 179.520 176.870 -0.009 0.000 1.081 465 L CA 1.883 56.718 54.840 -0.009 0.000 0.752 465 L CB -0.687 41.371 42.059 -0.002 0.000 0.896 465 L HN 0.824 nan 8.230 nan 0.000 0.433 466 D N -0.075 120.331 120.400 0.010 0.000 2.117 466 D HA -0.181 4.428 4.640 -0.051 0.000 0.197 466 D C 1.957 178.266 176.300 0.016 0.000 0.987 466 D CA 1.099 55.113 54.000 0.024 0.000 0.829 466 D CB 0.102 40.931 40.800 0.048 0.000 0.961 466 D HN 0.158 nan 8.370 nan 0.000 0.460 467 N N 0.181 118.888 118.700 0.013 0.000 2.188 467 N HA -0.132 4.577 4.740 -0.051 0.000 0.184 467 N C 1.578 176.852 175.510 -0.394 0.000 1.018 467 N CA 0.587 53.591 53.050 -0.076 0.000 0.858 467 N CB -0.245 38.321 38.487 0.132 0.000 0.989 467 N HN 0.299 nan 8.380 nan 0.000 0.426 468 K N 1.354 121.627 120.400 -0.212 0.000 2.063 468 K HA -0.147 4.143 4.320 -0.051 0.000 0.208 468 K C 1.810 178.369 176.600 -0.069 0.000 1.048 468 K CA 1.262 57.459 56.287 -0.151 0.000 0.928 468 K CB -0.007 32.452 32.500 -0.069 0.000 0.713 468 K HN 0.178 nan 8.250 nan 0.000 0.442 469 E N 0.382 120.549 120.200 -0.055 0.000 2.077 469 E HA -0.242 4.077 4.350 -0.051 0.000 0.193 469 E C 1.949 178.532 176.600 -0.030 0.000 0.989 469 E CA 1.293 57.678 56.400 -0.024 0.000 0.800 469 E CB 0.056 29.750 29.700 -0.009 0.000 0.746 469 E HN 0.058 nan 8.360 nan 0.000 0.452 470 K N 0.524 120.898 120.400 -0.042 0.000 2.026 470 K HA -0.186 4.104 4.320 -0.051 0.000 0.208 470 K C 1.844 178.448 176.600 0.007 0.000 1.048 470 K CA 1.400 57.700 56.287 0.021 0.000 0.929 470 K CB -0.862 31.742 32.500 0.173 0.000 0.713 470 K HN 0.143 nan 8.250 nan 0.000 0.439 471 F N 0.826 120.528 119.950 -0.413 0.000 2.065 471 F HA -0.253 4.245 4.527 -0.049 0.000 0.298 471 F C 1.807 177.572 175.800 -0.058 0.000 1.112 471 F CA 1.905 59.745 58.000 -0.267 0.000 1.212 471 F CB -0.281 38.436 39.000 -0.471 0.000 0.975 471 F HN 0.001 nan 8.300 nan 0.000 0.476 472 M N 0.448 119.974 119.600 -0.123 0.000 2.213 472 M HA -0.149 4.300 4.480 -0.051 0.000 0.263 472 M C 2.521 178.727 176.300 -0.158 0.000 1.062 472 M CA 1.658 56.855 55.300 -0.172 0.000 1.105 472 M CB -1.897 30.687 32.600 -0.027 0.000 1.385 472 M HN 0.453 nan 8.290 nan 0.000 0.417 473 S N -0.042 115.600 115.700 -0.097 0.000 2.399 473 S HA -0.194 4.246 4.470 -0.051 0.000 0.231 473 S C 1.801 176.356 174.600 -0.075 0.000 1.022 473 S CA 1.476 59.639 58.200 -0.061 0.000 0.983 473 S CB -0.538 62.647 63.200 -0.025 0.000 0.803 473 S HN 0.602 nan 8.310 nan 0.000 0.480 474 E N 1.632 121.766 120.200 -0.109 0.000 2.085 474 E HA -0.144 4.176 4.350 -0.051 0.000 0.194 474 E C 2.166 178.703 176.600 -0.105 0.000 0.994 474 E CA 1.123 57.463 56.400 -0.100 0.000 0.801 474 E CB -0.523 29.109 29.700 -0.114 0.000 0.743 474 E HN 0.700 nan 8.360 nan 0.000 0.453 475 A N 0.414 123.142 122.820 -0.153 0.000 1.873 475 A HA -0.127 4.162 4.320 -0.051 0.000 0.215 475 A C 2.414 179.958 177.584 -0.067 0.000 1.186 475 A CA 1.441 53.411 52.037 -0.112 0.000 0.616 475 A CB -0.696 18.223 19.000 -0.135 0.000 0.823 475 A HN 0.222 nan 8.150 nan 0.000 0.442 476 V N 0.247 120.123 119.914 -0.064 0.000 2.287 476 V HA -0.298 3.792 4.120 -0.051 0.000 0.248 476 V C 2.431 178.509 176.094 -0.026 0.000 1.053 476 V CA 2.190 64.468 62.300 -0.038 0.000 1.027 476 V CB -0.749 31.054 31.823 -0.034 0.000 0.646 476 V HN 0.566 nan 8.190 nan 0.000 0.447 477 I N -0.853 119.699 120.570 -0.029 0.000 2.133 477 I HA -0.237 3.902 4.170 -0.051 0.000 0.238 477 I C 2.492 178.606 176.117 -0.006 0.000 1.074 477 I CA 1.464 62.754 61.300 -0.016 0.000 1.342 477 I CB -0.372 37.614 38.000 -0.023 0.000 1.053 477 I HN 0.230 nan 8.210 nan 0.000 0.404 478 M N 0.376 119.968 119.600 -0.014 0.000 2.374 478 M HA -0.171 4.278 4.480 -0.051 0.000 0.264 478 M C 2.184 178.486 176.300 0.003 0.000 1.067 478 M CA 1.330 56.630 55.300 -0.000 0.000 1.103 478 M CB -1.167 31.430 32.600 -0.005 0.000 1.402 478 M HN 0.203 nan 8.290 nan 0.000 0.444 479 K N 0.726 121.122 120.400 -0.007 0.000 2.211 479 K HA -0.157 4.132 4.320 -0.051 0.000 0.204 479 K C 1.345 177.949 176.600 0.006 0.000 1.047 479 K CA 1.204 57.488 56.287 -0.005 0.000 0.935 479 K CB 0.054 32.547 32.500 -0.011 0.000 0.728 479 K HN 0.350 nan 8.250 nan 0.000 0.452 480 N N 0.309 119.018 118.700 0.015 0.000 2.412 480 N HA 0.010 4.720 4.740 -0.051 0.000 0.184 480 N C -0.220 175.314 175.510 0.041 0.000 1.101 480 N CA 0.365 53.432 53.050 0.029 0.000 0.881 480 N CB 0.323 38.833 38.487 0.039 0.000 0.969 480 N HN 0.175 nan 8.380 nan 0.000 0.459 481 L N 1.044 122.289 121.223 0.038 0.000 2.265 481 L HA 0.180 4.489 4.340 -0.051 0.000 0.288 481 L C 0.310 177.183 176.870 0.005 0.000 1.058 481 L CA -0.106 54.758 54.840 0.041 0.000 0.809 481 L CB 1.138 43.235 42.059 0.064 0.000 1.179 481 L HN -0.182 nan 8.230 nan 0.000 0.429 482 D N 0.353 120.729 120.400 -0.040 0.000 2.692 482 D HA 0.004 4.614 4.640 -0.051 0.000 0.290 482 D C 0.135 176.371 176.300 -0.108 0.000 1.455 482 D CA -0.239 53.725 54.000 -0.059 0.000 0.796 482 D CB 0.324 41.085 40.800 -0.065 0.000 1.131 482 D HN 0.333 nan 8.370 nan 0.000 0.467 483 H N 1.334 120.278 119.070 -0.209 0.000 2.764 483 H HA 0.139 4.648 4.556 -0.078 0.000 0.341 483 H C -1.479 173.713 175.328 -0.225 0.000 1.072 483 H CA -0.968 54.928 56.048 -0.254 0.000 1.444 483 H CB 1.803 31.402 29.762 -0.271 0.000 1.458 483 H HN 0.003 nan 8.280 nan 0.000 0.572 484 P HA -0.116 nan 4.420 nan 0.000 0.225 484 P C 0.239 177.190 177.300 -0.582 0.000 1.148 484 P CA 1.347 64.120 63.100 -0.546 0.000 0.779 484 P CB 0.370 31.599 31.700 -0.785 0.000 0.780 485 H N -1.326 117.905 119.070 0.269 0.000 2.510 485 H HA 0.416 4.949 4.556 -0.038 0.000 0.266 485 H C 0.529 175.909 175.328 0.087 0.000 1.146 485 H CA -0.406 55.731 56.048 0.148 0.000 0.993 485 H CB 0.458 30.294 29.762 0.123 0.000 1.727 485 H HN 0.198 nan 8.280 nan 0.000 0.590 486 I N 1.404 122.062 120.570 0.147 0.000 2.569 486 I HA 0.170 4.309 4.170 -0.051 0.000 0.296 486 I C 0.724 176.904 176.117 0.105 0.000 1.028 486 I CA -1.400 59.950 61.300 0.083 0.000 1.082 486 I CB 2.733 40.761 38.000 0.046 0.000 1.264 486 I HN -0.140 nan 8.210 nan 0.000 0.429 487 V N 2.347 122.342 119.914 0.135 0.000 3.332 487 V HA 0.183 4.272 4.120 -0.051 0.000 0.305 487 V C -0.070 176.109 176.094 0.142 0.000 1.114 487 V CA -0.204 62.213 62.300 0.195 0.000 1.194 487 V CB 0.377 32.356 31.823 0.259 0.000 1.027 487 V HN 0.853 nan 8.190 nan 0.000 0.492 488 K N 1.834 122.319 120.400 0.143 0.000 2.397 488 K HA 0.608 4.897 4.320 -0.051 0.000 0.253 488 K C -1.142 175.481 176.600 0.038 0.000 0.932 488 K CA -1.007 55.331 56.287 0.084 0.000 0.795 488 K CB 1.798 34.358 32.500 0.101 0.000 1.159 488 K HN 0.819 nan 8.250 nan 0.000 0.424 489 L N 6.032 127.264 121.223 0.016 0.000 2.319 489 L HA 0.165 4.474 4.340 -0.051 0.000 0.280 489 L C 0.576 177.424 176.870 -0.038 0.000 1.099 489 L CA 0.049 54.880 54.840 -0.016 0.000 0.828 489 L CB 0.586 42.634 42.059 -0.018 0.000 1.150 489 L HN 0.777 nan 8.230 nan 0.000 0.442 490 I N 3.628 124.151 120.570 -0.078 0.000 2.339 490 I HA 0.301 4.440 4.170 -0.051 0.000 0.245 490 I C 1.151 177.178 176.117 -0.149 0.000 1.096 490 I CA 1.091 62.311 61.300 -0.133 0.000 1.408 490 I CB -1.216 36.645 38.000 -0.231 0.000 1.092 490 I HN 0.765 nan 8.210 nan 0.000 0.423 491 G N 0.401 109.123 108.800 -0.130 0.000 2.349 491 G HA2 0.544 4.473 3.960 -0.051 0.000 0.294 491 G HA3 0.544 4.473 3.960 -0.051 0.000 0.294 491 G C -1.722 173.147 174.900 -0.052 0.000 1.380 491 G CA -0.582 44.461 45.100 -0.096 0.000 0.811 491 G HN -0.029 nan 8.290 nan 0.000 0.519 492 I N -0.115 120.439 120.570 -0.027 0.000 2.582 492 I HA 0.497 4.637 4.170 -0.051 0.000 0.292 492 I C -0.656 175.472 176.117 0.018 0.000 1.066 492 I CA -0.743 60.562 61.300 0.008 0.000 1.053 492 I CB 2.460 40.454 38.000 -0.010 0.000 1.241 492 I HN 0.295 nan 8.210 nan 0.000 0.421 493 I N 5.069 125.671 120.570 0.054 0.000 2.330 493 I HA 0.261 4.401 4.170 -0.051 0.000 0.286 493 I C 1.026 177.144 176.117 0.000 0.000 1.025 493 I CA -0.107 61.193 61.300 -0.001 0.000 1.197 493 I CB 1.119 39.084 38.000 -0.059 0.000 1.358 493 I HN 0.705 nan 8.210 nan 0.000 0.467 494 E N 3.542 123.737 120.200 -0.008 0.000 2.158 494 E HA -0.087 4.233 4.350 -0.051 0.000 0.191 494 E C 0.661 177.250 176.600 -0.019 0.000 0.982 494 E CA 0.433 56.837 56.400 0.006 0.000 0.823 494 E CB 0.278 29.978 29.700 0.000 0.000 0.766 494 E HN 0.589 nan 8.360 nan 0.000 0.468 495 E N 1.944 122.109 120.200 -0.057 0.000 2.452 495 E HA -0.078 4.242 4.350 -0.051 0.000 0.261 495 E C -0.396 176.135 176.600 -0.116 0.000 0.987 495 E CA -0.167 56.184 56.400 -0.081 0.000 0.926 495 E CB 0.529 30.170 29.700 -0.099 0.000 0.934 495 E HN -0.015 nan 8.360 nan 0.000 0.452 496 E N 4.775 124.919 120.200 -0.092 0.000 2.415 496 E HA 0.053 4.373 4.350 -0.051 0.000 0.263 496 E C -1.962 174.538 176.600 -0.167 0.000 0.995 496 E CA -1.303 55.037 56.400 -0.100 0.000 0.915 496 E CB 0.227 29.889 29.700 -0.063 0.000 0.951 496 E HN 0.360 nan 8.360 nan 0.000 0.449 497 P HA 0.087 nan 4.420 nan 0.000 0.282 497 P C -0.597 176.580 177.300 -0.205 0.000 1.274 497 P CA -0.358 62.657 63.100 -0.142 0.000 0.770 497 P CB 0.415 32.102 31.700 -0.021 0.000 0.867 498 T N 4.138 118.697 114.554 0.009 0.000 2.867 498 T HA 0.077 4.396 4.350 -0.051 0.000 0.297 498 T C -0.350 174.628 174.700 0.463 0.000 0.989 498 T CA 0.440 62.632 62.100 0.154 0.000 1.159 498 T CB -0.072 68.950 68.868 0.256 0.000 0.928 498 T HN 0.323 nan 8.240 nan 0.000 0.538 499 W N 2.840 124.235 121.300 0.159 0.000 2.702 499 W HA 0.579 5.209 4.660 -0.050 0.000 0.331 499 W C -0.483 176.105 176.519 0.116 0.000 1.049 499 W CA -1.694 55.753 57.345 0.170 0.000 1.230 499 W CB 0.555 30.060 29.460 0.075 0.000 1.408 499 W HN 0.440 nan 8.180 nan 0.000 0.492 500 I N 4.829 125.588 120.570 0.315 0.000 2.339 500 I HA 0.338 4.478 4.170 -0.051 0.000 0.290 500 I C -0.218 175.936 176.117 0.062 0.000 0.994 500 I CA -0.777 60.572 61.300 0.082 0.000 1.191 500 I CB 0.909 38.844 38.000 -0.108 0.000 1.343 500 I HN 0.098 nan 8.210 nan 0.000 0.458 501 I N 7.011 127.590 120.570 0.015 0.000 2.354 501 I HA 0.355 4.494 4.170 -0.051 0.000 0.286 501 I C -0.242 175.835 176.117 -0.067 0.000 1.007 501 I CA -0.352 60.928 61.300 -0.032 0.000 1.167 501 I CB 0.924 38.880 38.000 -0.073 0.000 1.320 501 I HN 0.376 nan 8.210 nan 0.000 0.458 502 M N 4.521 124.083 119.600 -0.063 0.000 2.537 502 M HA 0.391 4.841 4.480 -0.051 0.000 0.324 502 M C -0.136 176.100 176.300 -0.106 0.000 1.187 502 M CA -0.628 54.634 55.300 -0.062 0.000 0.993 502 M CB 1.584 34.164 32.600 -0.032 0.000 1.666 502 M HN 0.485 nan 8.290 nan 0.000 0.461 503 E N 1.907 122.036 120.200 -0.119 0.000 2.316 503 E HA 0.466 4.785 4.350 -0.051 0.000 0.275 503 E C -1.335 175.015 176.600 -0.415 0.000 1.029 503 E CA -0.135 56.112 56.400 -0.254 0.000 0.871 503 E CB 0.839 30.397 29.700 -0.236 0.000 1.022 503 E HN 0.511 nan 8.360 nan 0.000 0.418 504 L N 3.766 124.681 121.223 -0.513 0.000 2.271 504 L HA 0.548 4.858 4.340 -0.051 0.000 0.265 504 L C -0.981 175.406 176.870 -0.805 0.000 1.013 504 L CA -1.017 53.523 54.840 -0.499 0.000 0.820 504 L CB 1.108 43.035 42.059 -0.220 0.000 1.352 504 L HN 0.617 nan 8.230 nan 0.000 0.443 505 Y N -1.386 118.929 120.300 0.024 0.000 2.609 505 Y HA 0.351 4.889 4.550 -0.020 0.000 0.342 505 Y C -1.811 174.084 175.900 -0.009 0.000 1.058 505 Y CA -1.637 56.490 58.100 0.045 0.000 1.055 505 Y CB 0.358 38.893 38.460 0.126 0.000 1.292 505 Y HN 0.337 nan 8.280 nan 0.000 0.476 506 P HA -0.166 nan 4.420 nan 0.000 0.218 506 P C 0.418 177.585 177.300 -0.222 0.000 1.146 506 P CA 1.818 64.776 63.100 -0.236 0.000 0.813 506 P CB 0.023 31.385 31.700 -0.562 0.000 0.778 507 Y N -1.763 118.616 120.300 0.131 0.000 2.510 507 Y HA 0.304 4.830 4.550 -0.041 0.000 0.273 507 Y C 1.821 177.819 175.900 0.162 0.000 1.119 507 Y CA 0.553 58.738 58.100 0.142 0.000 1.286 507 Y CB -0.381 38.081 38.460 0.003 0.000 1.061 507 Y HN -0.029 nan 8.280 nan 0.000 0.542 508 G N 0.867 109.818 108.800 0.253 0.000 2.632 508 G HA2 -0.245 3.684 3.960 -0.051 0.000 0.224 508 G HA3 -0.245 3.684 3.960 -0.051 0.000 0.224 508 G C -0.617 174.402 174.900 0.198 0.000 1.341 508 G CA -0.662 44.564 45.100 0.209 0.000 0.880 508 G HN 0.227 nan 8.290 nan 0.000 0.566 509 E N -0.222 120.096 120.200 0.198 0.000 2.413 509 E HA 0.203 4.523 4.350 -0.051 0.000 0.263 509 E C 1.545 178.209 176.600 0.107 0.000 1.015 509 E CA -0.074 56.406 56.400 0.134 0.000 0.916 509 E CB 0.948 30.667 29.700 0.032 0.000 0.947 509 E HN 0.566 nan 8.360 nan 0.000 0.440 510 L N 4.183 125.434 121.223 0.046 0.000 2.079 510 L HA -0.117 4.192 4.340 -0.051 0.000 0.210 510 L C 1.930 178.870 176.870 0.117 0.000 1.081 510 L CA 2.514 57.381 54.840 0.043 0.000 0.752 510 L CB -0.919 41.111 42.059 -0.048 0.000 0.896 510 L HN 0.744 nan 8.230 nan 0.000 0.433 511 G N -1.401 107.400 108.800 0.000 0.000 2.491 511 G HA2 -0.331 3.599 3.960 -0.051 0.000 0.218 511 G HA3 -0.331 3.599 3.960 -0.051 0.000 0.218 511 G C 1.388 176.343 174.900 0.092 0.000 1.180 511 G CA 1.266 46.363 45.100 -0.006 0.000 0.774 511 G HN 0.668 nan 8.290 nan 0.000 0.562 512 H N -2.066 117.118 119.070 0.191 0.000 2.428 512 H HA -0.010 4.520 4.556 -0.043 0.000 0.296 512 H C 2.206 177.654 175.328 0.201 0.000 1.062 512 H CA 0.998 57.149 56.048 0.171 0.000 1.350 512 H CB -0.091 29.761 29.762 0.149 0.000 1.403 512 H HN 0.430 nan 8.280 nan 0.000 0.533 513 Y N 1.576 122.003 120.300 0.213 0.000 2.181 513 Y HA -0.200 4.333 4.550 -0.028 0.000 0.288 513 Y C 2.036 178.050 175.900 0.190 0.000 1.146 513 Y CA 1.169 59.380 58.100 0.186 0.000 1.164 513 Y CB -0.268 38.280 38.460 0.147 0.000 0.982 513 Y HN 0.062 nan 8.280 nan 0.000 0.515 514 L N -0.052 121.354 121.223 0.305 0.000 2.046 514 L HA -0.218 4.091 4.340 -0.051 0.000 0.208 514 L C 2.359 179.358 176.870 0.214 0.000 1.077 514 L CA 1.752 56.760 54.840 0.281 0.000 0.747 514 L CB -0.603 41.635 42.059 0.299 0.000 0.896 514 L HN 0.253 nan 8.230 nan 0.000 0.432 515 E N 0.072 120.382 120.200 0.183 0.000 2.085 515 E HA -0.232 4.088 4.350 -0.051 0.000 0.194 515 E C 2.332 178.957 176.600 0.041 0.000 0.994 515 E CA 1.223 57.697 56.400 0.123 0.000 0.801 515 E CB -0.058 29.733 29.700 0.153 0.000 0.743 515 E HN 0.454 nan 8.360 nan 0.000 0.453 516 R N 0.164 120.676 120.500 0.021 0.000 2.153 516 R HA 0.014 4.323 4.340 -0.051 0.000 0.218 516 R C 0.883 177.127 176.300 -0.094 0.000 1.072 516 R CA 0.908 56.988 56.100 -0.033 0.000 0.990 516 R CB -0.028 30.262 30.300 -0.016 0.000 0.889 516 R HN 0.113 nan 8.270 nan 0.000 0.452 517 N N 0.514 119.128 118.700 -0.144 0.000 2.234 517 N HA -0.000 4.709 4.740 -0.051 0.000 0.227 517 N C 0.807 176.269 175.510 -0.080 0.000 1.151 517 N CA -0.177 52.776 53.050 -0.162 0.000 0.865 517 N CB 0.619 38.889 38.487 -0.362 0.000 1.066 517 N HN 0.181 nan 8.380 nan 0.000 0.515 518 K N 0.347 120.675 120.400 -0.119 0.000 2.152 518 K HA -0.090 4.199 4.320 -0.051 0.000 0.206 518 K C 0.750 177.086 176.600 -0.440 0.000 1.048 518 K CA 1.199 57.248 56.287 -0.397 0.000 0.933 518 K CB -0.065 32.095 32.500 -0.566 0.000 0.721 518 K HN 0.082 nan 8.250 nan 0.000 0.447 519 N N 0.954 119.508 118.700 -0.243 0.000 2.459 519 N HA -0.074 4.636 4.740 -0.051 0.000 0.181 519 N C 1.430 176.877 175.510 -0.105 0.000 1.046 519 N CA 1.473 54.414 53.050 -0.181 0.000 0.904 519 N CB 0.362 38.773 38.487 -0.127 0.000 0.964 519 N HN 0.559 nan 8.380 nan 0.000 0.444 520 S N -0.967 114.695 115.700 -0.064 0.000 2.549 520 S HA 0.235 4.674 4.470 -0.051 0.000 0.225 520 S C 0.624 175.246 174.600 0.037 0.000 1.039 520 S CA -0.436 57.756 58.200 -0.013 0.000 0.942 520 S CB 0.191 63.386 63.200 -0.009 0.000 0.881 520 S HN -0.001 nan 8.310 nan 0.000 0.503 521 L N 2.891 124.172 121.223 0.098 0.000 2.410 521 L HA 0.330 4.639 4.340 -0.051 0.000 0.273 521 L C 0.188 177.155 176.870 0.162 0.000 1.152 521 L CA -0.183 54.758 54.840 0.169 0.000 0.855 521 L CB 0.469 42.718 42.059 0.317 0.000 1.129 521 L HN 0.066 nan 8.230 nan 0.000 0.463 522 K N 2.156 122.595 120.400 0.064 0.000 2.095 522 K HA 0.222 4.512 4.320 -0.051 0.000 0.252 522 K C 0.970 177.557 176.600 -0.021 0.000 0.977 522 K CA -0.589 55.715 56.287 0.028 0.000 0.900 522 K CB 1.763 34.256 32.500 -0.011 0.000 1.060 522 K HN 0.259 nan 8.250 nan 0.000 0.449 523 V N 1.547 121.443 119.914 -0.030 0.000 2.392 523 V HA -0.246 3.844 4.120 -0.051 0.000 0.249 523 V C 2.239 178.263 176.094 -0.117 0.000 1.059 523 V CA 1.445 63.696 62.300 -0.082 0.000 1.051 523 V CB -0.518 31.266 31.823 -0.065 0.000 0.658 523 V HN 0.555 nan 8.190 nan 0.000 0.455 524 L N 0.209 121.360 121.223 -0.120 0.000 2.043 524 L HA -0.203 4.107 4.340 -0.051 0.000 0.212 524 L C 2.451 179.261 176.870 -0.099 0.000 1.075 524 L CA 2.575 57.323 54.840 -0.155 0.000 0.752 524 L CB -0.952 40.987 42.059 -0.200 0.000 0.891 524 L HN 0.378 nan 8.230 nan 0.000 0.432 525 T N -0.529 113.927 114.554 -0.163 0.000 2.821 525 T HA -0.113 4.207 4.350 -0.051 0.000 0.267 525 T C 1.935 176.286 174.700 -0.581 0.000 1.046 525 T CA 1.513 63.404 62.100 -0.348 0.000 1.139 525 T CB -0.246 68.423 68.868 -0.331 0.000 0.871 525 T HN 0.298 nan 8.240 nan 0.000 0.454 526 L N 0.744 121.751 121.223 -0.361 0.000 2.056 526 L HA -0.059 4.250 4.340 -0.051 0.000 0.207 526 L C 2.644 179.431 176.870 -0.137 0.000 1.078 526 L CA 0.835 55.510 54.840 -0.277 0.000 0.749 526 L CB -0.801 41.091 42.059 -0.277 0.000 0.901 526 L HN 0.142 nan 8.230 nan 0.000 0.433 527 V N -0.013 119.852 119.914 -0.081 0.000 2.358 527 V HA -0.274 3.815 4.120 -0.051 0.000 0.246 527 V C 2.424 178.576 176.094 0.097 0.000 1.047 527 V CA 1.518 63.839 62.300 0.035 0.000 1.035 527 V CB -0.432 31.435 31.823 0.072 0.000 0.658 527 V HN 0.306 nan 8.190 nan 0.000 0.452 528 L N -0.391 120.887 121.223 0.090 0.000 1.990 528 L HA -0.219 4.091 4.340 -0.051 0.000 0.213 528 L C 2.433 179.321 176.870 0.029 0.000 1.072 528 L CA 2.293 57.133 54.840 0.000 0.000 0.755 528 L CB -0.842 41.204 42.059 -0.021 0.000 0.889 528 L HN 0.323 nan 8.230 nan 0.000 0.432 529 Y N -0.196 120.087 120.300 -0.028 0.000 2.165 529 Y HA -0.188 4.347 4.550 -0.026 0.000 0.286 529 Y C 2.887 178.778 175.900 -0.014 0.000 1.155 529 Y CA 1.062 59.131 58.100 -0.052 0.000 1.164 529 Y CB -1.478 36.963 38.460 -0.030 0.000 0.978 529 Y HN 0.246 nan 8.280 nan 0.000 0.513 530 S N 0.097 115.908 115.700 0.185 0.000 2.359 530 S HA -0.185 4.255 4.470 -0.051 0.000 0.224 530 S C 2.121 176.879 174.600 0.264 0.000 1.035 530 S CA 1.405 59.727 58.200 0.202 0.000 1.018 530 S CB -0.774 62.486 63.200 0.101 0.000 0.876 530 S HN 0.355 nan 8.310 nan 0.000 0.448 531 L N 1.840 123.139 121.223 0.127 0.000 2.046 531 L HA -0.119 4.190 4.340 -0.051 0.000 0.208 531 L C 2.235 179.078 176.870 -0.045 0.000 1.077 531 L CA 1.761 56.630 54.840 0.050 0.000 0.747 531 L CB -0.869 41.164 42.059 -0.042 0.000 0.896 531 L HN 0.286 nan 8.230 nan 0.000 0.432 532 Q N -0.731 118.978 119.800 -0.152 0.000 2.061 532 Q HA -0.206 4.103 4.340 -0.051 0.000 0.204 532 Q C 2.131 178.020 176.000 -0.185 0.000 0.984 532 Q CA 1.722 57.276 55.803 -0.414 0.000 0.846 532 Q CB -0.193 28.095 28.738 -0.750 0.000 0.902 532 Q HN 0.474 nan 8.270 nan 0.000 0.421 533 I N 0.279 120.823 120.570 -0.043 0.000 2.286 533 I HA -0.276 3.863 4.170 -0.051 0.000 0.248 533 I C 2.520 178.508 176.117 -0.216 0.000 1.115 533 I CA 0.769 62.059 61.300 -0.017 0.000 1.392 533 I CB -1.376 36.731 38.000 0.179 0.000 1.065 533 I HN 0.399 nan 8.210 nan 0.000 0.418 534 C N 1.576 120.741 119.300 -0.225 0.000 2.413 534 C HA -0.187 4.242 4.460 -0.051 0.000 0.276 534 C C 2.908 177.720 174.990 -0.296 0.000 1.248 534 C CA 1.031 59.753 59.018 -0.493 0.000 1.742 534 C CB -0.815 26.818 27.740 -0.177 0.000 2.017 534 C HN 0.417 nan 8.230 nan 0.000 0.481 535 K N 0.546 120.875 120.400 -0.118 0.000 2.057 535 K HA -0.094 4.196 4.320 -0.051 0.000 0.207 535 K C 2.317 178.863 176.600 -0.091 0.000 1.049 535 K CA 1.514 57.806 56.287 0.009 0.000 0.931 535 K CB -0.384 32.218 32.500 0.170 0.000 0.714 535 K HN 0.550 nan 8.250 nan 0.000 0.440 536 A N 1.513 124.195 122.820 -0.230 0.000 1.892 536 A HA -0.206 4.084 4.320 -0.051 0.000 0.218 536 A C 2.139 179.466 177.584 -0.428 0.000 1.188 536 A CA 1.683 53.408 52.037 -0.520 0.000 0.631 536 A CB -0.396 18.424 19.000 -0.299 0.000 0.822 536 A HN 0.144 nan 8.150 nan 0.000 0.447 537 M N -0.597 118.663 119.600 -0.567 0.000 2.229 537 M HA -0.038 4.412 4.480 -0.051 0.000 0.264 537 M C 2.454 178.350 176.300 -0.672 0.000 1.063 537 M CA 1.341 56.099 55.300 -0.903 0.000 1.114 537 M CB -1.556 29.915 32.600 -1.882 0.000 1.387 537 M HN 0.499 nan 8.290 nan 0.000 0.420 538 A N -0.893 121.709 122.820 -0.363 0.000 1.972 538 A HA -0.211 4.078 4.320 -0.051 0.000 0.219 538 A C 2.122 179.688 177.584 -0.030 0.000 1.169 538 A CA 1.266 53.261 52.037 -0.070 0.000 0.635 538 A CB -0.999 18.017 19.000 0.026 0.000 0.810 538 A HN 0.491 nan 8.150 nan 0.000 0.446 539 Y N 0.595 120.798 120.300 -0.161 0.000 2.163 539 Y HA -0.134 4.381 4.550 -0.058 0.000 0.288 539 Y C 1.935 177.770 175.900 -0.108 0.000 1.136 539 Y CA 1.732 59.769 58.100 -0.105 0.000 1.147 539 Y CB -0.386 37.995 38.460 -0.132 0.000 0.987 539 Y HN 0.210 nan 8.280 nan 0.000 0.509 540 L N 0.204 121.236 121.223 -0.318 0.000 2.083 540 L HA -0.229 4.081 4.340 -0.051 0.000 0.209 540 L C 2.543 179.271 176.870 -0.237 0.000 1.083 540 L CA 1.978 56.624 54.840 -0.324 0.000 0.752 540 L CB -0.690 41.248 42.059 -0.203 0.000 0.899 540 L HN 0.316 nan 8.230 nan 0.000 0.433 541 E N 0.373 120.483 120.200 -0.149 0.000 2.118 541 E HA -0.250 4.070 4.350 -0.051 0.000 0.195 541 E C 2.230 178.792 176.600 -0.064 0.000 0.992 541 E CA 1.517 57.908 56.400 -0.016 0.000 0.804 541 E CB 0.068 29.849 29.700 0.135 0.000 0.741 541 E HN 0.521 nan 8.360 nan 0.000 0.458 542 S N 0.624 116.243 115.700 -0.134 0.000 2.447 542 S HA -0.136 4.304 4.470 -0.051 0.000 0.233 542 S C 1.829 176.336 174.600 -0.154 0.000 1.006 542 S CA 1.043 59.171 58.200 -0.121 0.000 0.957 542 S CB -0.593 62.547 63.200 -0.099 0.000 0.773 542 S HN 0.516 nan 8.310 nan 0.000 0.507 543 I N -2.576 117.852 120.570 -0.237 0.000 3.927 543 I HA 0.427 4.567 4.170 -0.051 0.000 0.332 543 I C -0.403 175.643 176.117 -0.118 0.000 1.485 543 I CA -0.607 60.581 61.300 -0.185 0.000 1.131 543 I CB -0.483 37.363 38.000 -0.257 0.000 1.092 543 I HN -0.079 nan 8.210 nan 0.000 0.410 544 N N 0.739 119.387 118.700 -0.087 0.000 2.735 544 N HA -0.163 4.546 4.740 -0.051 0.000 0.248 544 N C -0.508 174.980 175.510 -0.037 0.000 1.083 544 N CA 0.712 53.739 53.050 -0.039 0.000 0.703 544 N CB -1.983 36.489 38.487 -0.024 0.000 1.005 544 N HN 0.508 nan 8.380 nan 0.000 0.550 545 C N 0.483 119.745 119.300 -0.064 0.000 2.341 545 C HA 0.680 5.109 4.460 -0.051 0.000 0.338 545 C C 1.035 176.015 174.990 -0.015 0.000 1.257 545 C CA -1.012 57.972 59.018 -0.055 0.000 1.883 545 C CB 1.205 28.888 27.740 -0.094 0.000 2.334 545 C HN 0.255 nan 8.230 nan 0.000 0.524 546 V N 3.008 122.924 119.914 0.004 0.000 2.513 546 V HA 0.415 4.504 4.120 -0.051 0.000 0.299 546 V C 0.838 176.951 176.094 0.031 0.000 1.035 546 V CA -0.105 62.233 62.300 0.062 0.000 0.889 546 V CB 1.174 33.056 31.823 0.099 0.000 0.988 546 V HN 0.991 nan 8.190 nan 0.000 0.440 547 H N 4.635 123.700 119.070 -0.008 0.000 2.329 547 H HA 0.138 4.668 4.556 -0.044 0.000 0.306 547 H C 1.489 176.771 175.328 -0.076 0.000 1.062 547 H CA 2.102 58.118 56.048 -0.052 0.000 1.364 547 H CB 0.378 30.112 29.762 -0.046 0.000 1.409 547 H HN 0.902 nan 8.280 nan 0.000 0.519 548 R N -0.804 119.821 120.500 0.209 0.000 3.653 548 R HA -0.164 4.145 4.340 -0.051 0.000 0.485 548 R C -0.518 175.860 176.300 0.131 0.000 0.840 548 R CA 1.184 57.314 56.100 0.050 0.000 1.409 548 R CB -1.497 28.537 30.300 -0.444 0.000 2.089 548 R HN 0.332 nan 8.270 nan 0.000 0.482 549 D N 0.298 120.913 120.400 0.357 0.000 3.118 549 D HA 0.250 4.860 4.640 -0.051 0.000 0.352 549 D C -0.598 175.714 176.300 0.020 0.000 1.498 549 D CA -0.254 53.843 54.000 0.161 0.000 0.759 549 D CB 0.295 41.118 40.800 0.039 0.000 1.251 549 D HN 0.176 nan 8.370 nan 0.000 0.504 550 I N 1.464 121.992 120.570 -0.071 0.000 2.436 550 I HA 0.517 4.656 4.170 -0.051 0.000 0.289 550 I C 0.514 176.603 176.117 -0.046 0.000 1.083 550 I CA 0.026 61.191 61.300 -0.225 0.000 1.372 550 I CB 0.828 38.800 38.000 -0.046 0.000 1.408 550 I HN 0.157 nan 8.210 nan 0.000 0.516 551 A N 4.813 127.563 122.820 -0.117 0.000 2.597 551 A HA 0.435 4.725 4.320 -0.051 0.000 0.292 551 A C 0.288 177.867 177.584 -0.009 0.000 1.057 551 A CA -0.561 51.445 52.037 -0.053 0.000 0.674 551 A CB 0.903 19.585 19.000 -0.529 0.000 1.278 551 A HN 0.319 nan 8.150 nan 0.000 0.416 552 V N 1.495 121.476 119.914 0.112 0.000 2.594 552 V HA -0.245 3.844 4.120 -0.051 0.000 0.253 552 V C 2.685 178.786 176.094 0.010 0.000 1.069 552 V CA 2.612 64.957 62.300 0.074 0.000 1.082 552 V CB -1.029 30.874 31.823 0.134 0.000 0.680 552 V HN 0.950 nan 8.190 nan 0.000 0.469 553 R N 0.592 121.082 120.500 -0.016 0.000 2.241 553 R HA -0.110 4.200 4.340 -0.051 0.000 0.224 553 R C 1.233 177.560 176.300 0.045 0.000 1.101 553 R CA 2.003 58.097 56.100 -0.010 0.000 0.995 553 R CB -0.637 29.646 30.300 -0.029 0.000 0.870 553 R HN 0.554 nan 8.270 nan 0.000 0.463 554 N N 0.214 118.845 118.700 -0.115 0.000 2.251 554 N HA 0.271 4.980 4.740 -0.051 0.000 0.217 554 N C -0.847 174.442 175.510 -0.367 0.000 1.124 554 N CA -0.223 52.570 53.050 -0.428 0.000 0.843 554 N CB 0.532 38.780 38.487 -0.398 0.000 1.024 554 N HN 0.132 nan 8.380 nan 0.000 0.501 555 I N 1.252 121.801 120.570 -0.034 0.000 2.465 555 I HA 0.318 4.458 4.170 -0.051 0.000 0.291 555 I C -0.669 175.533 176.117 0.142 0.000 1.014 555 I CA -0.698 60.614 61.300 0.020 0.000 1.093 555 I CB 2.087 40.068 38.000 -0.033 0.000 1.267 555 I HN -0.188 nan 8.210 nan 0.000 0.431 556 L N 5.871 127.197 121.223 0.171 0.000 2.334 556 L HA 0.528 4.838 4.340 -0.051 0.000 0.275 556 L C -0.455 176.382 176.870 -0.055 0.000 1.036 556 L CA -1.086 53.849 54.840 0.159 0.000 0.807 556 L CB 2.070 44.320 42.059 0.319 0.000 1.231 556 L HN 0.258 nan 8.230 nan 0.000 0.438 557 V N 2.447 122.300 119.914 -0.102 0.000 2.334 557 V HA 0.195 4.285 4.120 -0.051 0.000 0.267 557 V C 0.925 176.866 176.094 -0.254 0.000 1.040 557 V CA 0.052 62.144 62.300 -0.346 0.000 0.866 557 V CB 0.842 32.289 31.823 -0.626 0.000 1.019 557 V HN 1.008 nan 8.190 nan 0.000 0.468 558 A N 4.422 126.955 122.820 -0.477 0.000 1.930 558 A HA 0.248 4.538 4.320 -0.051 0.000 0.215 558 A C 1.146 178.574 177.584 -0.260 0.000 1.176 558 A CA 1.143 52.737 52.037 -0.737 0.000 0.632 558 A CB 0.078 18.504 19.000 -0.956 0.000 0.819 558 A HN 0.973 nan 8.150 nan 0.000 0.445 559 S N -3.570 111.916 115.700 -0.356 0.000 2.615 559 S HA 0.515 4.954 4.470 -0.051 0.000 0.269 559 S C -2.851 171.444 174.600 -0.509 0.000 1.161 559 S CA -0.707 57.266 58.200 -0.379 0.000 0.817 559 S CB 0.937 64.066 63.200 -0.118 0.000 1.131 559 S HN -0.118 nan 8.310 nan 0.000 0.467 560 P HA 0.015 nan 4.420 nan 0.000 0.221 560 P C 0.308 177.650 177.300 0.070 0.000 1.145 560 P CA 1.265 64.281 63.100 -0.139 0.000 0.795 560 P CB -0.015 31.684 31.700 -0.001 0.000 0.775 561 E N -2.678 117.536 120.200 0.023 0.000 2.498 561 E HA 0.149 4.469 4.350 -0.051 0.000 0.203 561 E C -0.212 176.451 176.600 0.105 0.000 1.013 561 E CA -0.017 56.437 56.400 0.091 0.000 0.927 561 E CB 0.042 29.771 29.700 0.048 0.000 1.012 561 E HN 0.070 nan 8.360 nan 0.000 0.482 562 C N 0.836 120.146 119.300 0.017 0.000 2.716 562 C HA 0.582 5.012 4.460 -0.051 0.000 0.366 562 C C -0.802 174.083 174.990 -0.174 0.000 1.073 562 C CA -0.801 58.215 59.018 -0.003 0.000 1.260 562 C CB -0.178 27.554 27.740 -0.013 0.000 1.755 562 C HN 0.170 nan 8.230 nan 0.000 0.475 563 V N 3.522 123.345 119.914 -0.152 0.000 2.881 563 V HA 0.753 4.842 4.120 -0.051 0.000 0.316 563 V C -0.732 175.344 176.094 -0.030 0.000 1.070 563 V CA -0.623 61.531 62.300 -0.244 0.000 0.976 563 V CB 1.797 33.380 31.823 -0.401 0.000 1.038 563 V HN 0.844 nan 8.190 nan 0.000 0.446 564 K N 2.216 122.589 120.400 -0.044 0.000 2.507 564 K HA 0.568 4.857 4.320 -0.051 0.000 0.251 564 K C -1.575 175.056 176.600 0.052 0.000 0.943 564 K CA -0.756 55.559 56.287 0.047 0.000 0.794 564 K CB 2.443 34.971 32.500 0.045 0.000 1.188 564 K HN 0.696 nan 8.250 nan 0.000 0.428 565 L N 2.199 123.442 121.223 0.032 0.000 2.331 565 L HA 0.473 4.782 4.340 -0.051 0.000 0.278 565 L C 0.103 176.962 176.870 -0.017 0.000 1.106 565 L CA 0.693 55.515 54.840 -0.029 0.000 0.824 565 L CB 0.968 42.987 42.059 -0.066 0.000 1.142 565 L HN 0.784 nan 8.230 nan 0.000 0.443 566 G N 2.394 111.090 108.800 -0.173 0.000 3.211 566 G HA2 0.455 4.384 3.960 -0.051 0.000 0.262 566 G HA3 0.455 4.384 3.960 -0.051 0.000 0.262 566 G C -1.648 173.011 174.900 -0.401 0.000 1.352 566 G CA -0.351 44.587 45.100 -0.270 0.000 1.004 566 G HN 0.511 nan 8.290 nan 0.000 0.559 567 D N -0.740 119.410 120.400 -0.416 0.000 2.330 567 D HA 0.334 4.943 4.640 -0.051 0.000 0.249 567 D C -0.520 175.720 176.300 -0.100 0.000 1.306 567 D CA -0.643 53.161 54.000 -0.327 0.000 0.956 567 D CB 0.557 41.141 40.800 -0.360 0.000 1.261 567 D HN 0.040 nan 8.370 nan 0.000 0.544 568 F N 1.357 121.304 119.950 -0.005 0.000 2.727 568 F HA 0.576 5.070 4.527 -0.055 0.000 0.302 568 F C 1.453 177.240 175.800 -0.022 0.000 1.097 568 F CA -0.156 57.840 58.000 -0.006 0.000 1.330 568 F CB 0.501 39.505 39.000 0.008 0.000 1.084 568 F HN 0.380 nan 8.300 nan 0.000 0.578 588 P HA 0.161 nan 4.420 nan 0.000 0.226 588 P C 1.030 178.550 177.300 0.366 0.000 1.783 588 P CA -0.302 62.929 63.100 0.218 0.000 0.980 588 P CB 0.016 31.742 31.700 0.043 0.000 1.967 589 I N 1.065 121.777 120.570 0.236 0.000 2.185 589 I HA -0.252 3.888 4.170 -0.051 0.000 0.246 589 I C 1.789 177.981 176.117 0.124 0.000 1.088 589 I CA 1.660 63.031 61.300 0.119 0.000 1.347 589 I CB -0.899 37.113 38.000 0.021 0.000 1.041 589 I HN 0.236 nan 8.210 nan 0.000 0.415 590 K N -1.020 119.498 120.400 0.196 0.000 2.504 590 K HA -0.129 4.160 4.320 -0.051 0.000 0.195 590 K C 1.778 178.346 176.600 -0.054 0.000 1.036 590 K CA 0.668 56.947 56.287 -0.015 0.000 0.984 590 K CB 0.017 32.377 32.500 -0.234 0.000 0.788 590 K HN 0.446 nan 8.250 nan 0.000 0.488 591 W N 0.115 121.499 121.300 0.141 0.000 3.058 591 W HA 0.251 4.876 4.660 -0.057 0.000 0.306 591 W C 0.343 177.031 176.519 0.281 0.000 1.188 591 W CA -0.458 57.020 57.345 0.223 0.000 1.651 591 W CB 0.274 29.852 29.460 0.195 0.000 1.051 591 W HN 0.011 nan 8.180 nan 0.000 0.592 592 M N 1.127 120.913 119.600 0.311 0.000 2.250 592 M HA 0.055 4.505 4.480 -0.051 0.000 0.344 592 M C 1.149 177.142 176.300 -0.511 0.000 1.150 592 M CA 0.210 55.526 55.300 0.027 0.000 1.147 592 M CB 1.215 33.801 32.600 -0.022 0.000 1.498 592 M HN -0.267 nan 8.290 nan 0.000 0.461 593 S N 2.161 117.357 115.700 -0.839 0.000 2.584 593 S HA 0.211 4.651 4.470 -0.051 0.000 0.270 593 S C -2.131 171.812 174.600 -1.094 0.000 1.346 593 S CA -1.088 56.179 58.200 -1.555 0.000 1.018 593 S CB 0.365 63.047 63.200 -0.863 0.000 0.899 593 S HN 0.461 nan 8.310 nan 0.000 0.542 594 P HA -0.172 nan 4.420 nan 0.000 0.216 594 P C 1.664 178.596 177.300 -0.614 0.000 1.150 594 P CA 1.459 64.081 63.100 -0.796 0.000 0.837 594 P CB -0.074 31.030 31.700 -0.993 0.000 0.786 595 E N -0.505 119.365 120.200 -0.550 0.000 2.204 595 E HA -0.092 4.228 4.350 -0.051 0.000 0.194 595 E C 1.580 177.974 176.600 -0.343 0.000 0.989 595 E CA 1.366 57.600 56.400 -0.276 0.000 0.824 595 E CB -1.047 28.572 29.700 -0.135 0.000 0.756 595 E HN 0.158 nan 8.360 nan 0.000 0.477 596 S N 1.153 116.526 115.700 -0.545 0.000 2.371 596 S HA 0.041 4.480 4.470 -0.051 0.000 0.224 596 S C 2.149 176.447 174.600 -0.503 0.000 1.029 596 S CA 0.847 58.592 58.200 -0.759 0.000 0.978 596 S CB -0.213 62.332 63.200 -1.092 0.000 0.833 596 S HN 0.225 nan 8.310 nan 0.000 0.466 597 I N 2.209 122.517 120.570 -0.437 0.000 2.179 597 I HA -0.187 3.953 4.170 -0.051 0.000 0.242 597 I C 2.074 177.972 176.117 -0.364 0.000 1.088 597 I CA 0.968 62.071 61.300 -0.328 0.000 1.357 597 I CB -0.377 37.429 38.000 -0.322 0.000 1.051 597 I HN 0.226 nan 8.210 nan 0.000 0.409 598 N N 0.248 118.625 118.700 -0.537 0.000 2.250 598 N HA -0.062 4.647 4.740 -0.051 0.000 0.181 598 N C 1.148 176.122 175.510 -0.893 0.000 1.017 598 N CA 1.420 53.960 53.050 -0.849 0.000 0.866 598 N CB 0.057 37.737 38.487 -1.344 0.000 0.985 598 N HN 0.283 nan 8.380 nan 0.000 0.429 599 F N -0.166 119.698 119.950 -0.143 0.000 2.856 599 F HA 0.394 4.890 4.527 -0.052 0.000 0.338 599 F C 0.253 175.994 175.800 -0.097 0.000 1.100 599 F CA -0.436 57.502 58.000 -0.104 0.000 1.150 599 F CB 0.433 39.374 39.000 -0.099 0.000 1.101 599 F HN -0.299 nan 8.300 nan 0.000 0.548 600 R N 0.859 121.336 120.500 -0.039 0.000 3.641 600 R HA -0.248 4.062 4.340 -0.051 0.000 0.286 600 R C 0.241 176.533 176.300 -0.013 0.000 1.153 600 R CA 0.417 56.503 56.100 -0.024 0.000 0.775 600 R CB -2.169 28.208 30.300 0.128 0.000 1.215 600 R HN 0.484 nan 8.270 nan 0.000 0.474 601 R N 0.553 120.973 120.500 -0.134 0.000 2.267 601 R HA 0.362 4.672 4.340 -0.051 0.000 0.319 601 R C -0.799 175.321 176.300 -0.301 0.000 1.067 601 R CA 0.048 56.094 56.100 -0.089 0.000 0.936 601 R CB 0.421 30.699 30.300 -0.036 0.000 1.006 601 R HN -0.013 nan 8.270 nan 0.000 0.452 602 F N 3.672 123.630 119.950 0.014 0.000 2.496 602 F HA 0.313 4.808 4.527 -0.053 0.000 0.341 602 F C 0.179 175.997 175.800 0.030 0.000 1.134 602 F CA -0.356 57.657 58.000 0.021 0.000 0.968 602 F CB 2.241 41.254 39.000 0.021 0.000 1.205 602 F HN 0.636 nan 8.300 nan 0.000 0.436 603 T N -2.120 112.539 114.554 0.175 0.000 2.858 603 T HA 0.308 4.628 4.350 -0.051 0.000 0.285 603 T C 0.890 175.685 174.700 0.158 0.000 1.052 603 T CA -0.565 61.612 62.100 0.130 0.000 1.009 603 T CB 1.517 70.427 68.868 0.070 0.000 1.241 603 T HN 0.311 nan 8.240 nan 0.000 0.542 604 T N 1.009 115.646 114.554 0.138 0.000 2.759 604 T HA -0.050 4.269 4.350 -0.051 0.000 0.269 604 T C 2.305 177.080 174.700 0.125 0.000 1.042 604 T CA 1.687 63.900 62.100 0.188 0.000 1.140 604 T CB -0.876 68.094 68.868 0.171 0.000 0.864 604 T HN 0.803 nan 8.240 nan 0.000 0.455 605 A N 1.783 124.640 122.820 0.061 0.000 1.933 605 A HA -0.105 4.184 4.320 -0.051 0.000 0.218 605 A C 2.581 180.220 177.584 0.092 0.000 1.175 605 A CA 2.090 54.143 52.037 0.027 0.000 0.628 605 A CB -0.835 18.178 19.000 0.021 0.000 0.814 605 A HN 0.617 nan 8.150 nan 0.000 0.444 606 S N -0.148 115.615 115.700 0.105 0.000 2.402 606 S HA -0.165 4.274 4.470 -0.051 0.000 0.229 606 S C 1.434 176.202 174.600 0.279 0.000 1.021 606 S CA 1.381 59.655 58.200 0.124 0.000 0.974 606 S CB -0.451 62.743 63.200 -0.009 0.000 0.800 606 S HN 0.462 nan 8.310 nan 0.000 0.484 607 D N 1.575 122.164 120.400 0.315 0.000 2.144 607 D HA -0.032 4.577 4.640 -0.051 0.000 0.199 607 D C 2.067 178.669 176.300 0.502 0.000 0.984 607 D CA 0.975 55.246 54.000 0.452 0.000 0.834 607 D CB -0.511 40.617 40.800 0.548 0.000 0.955 607 D HN 0.325 nan 8.370 nan 0.000 0.465 608 V N 0.815 120.818 119.914 0.149 0.000 2.332 608 V HA -0.215 3.874 4.120 -0.051 0.000 0.248 608 V C 2.189 178.434 176.094 0.252 0.000 1.055 608 V CA 1.405 63.639 62.300 -0.111 0.000 1.038 608 V CB -0.509 31.061 31.823 -0.422 0.000 0.651 608 V HN 0.402 nan 8.190 nan 0.000 0.450 609 W N 0.739 122.123 121.300 0.141 0.000 2.317 609 W HA -0.243 4.385 4.660 -0.054 0.000 0.318 609 W C 2.405 179.155 176.519 0.385 0.000 1.227 609 W CA 2.392 59.905 57.345 0.279 0.000 1.269 609 W CB -0.560 29.032 29.460 0.220 0.000 1.155 609 W HN 0.260 nan 8.180 nan 0.000 0.484 610 M N -0.560 119.493 119.600 0.755 0.000 2.159 610 M HA -0.225 4.225 4.480 -0.051 0.000 0.263 610 M C 2.218 178.846 176.300 0.546 0.000 1.063 610 M CA 1.996 57.698 55.300 0.670 0.000 1.110 610 M CB -1.260 31.667 32.600 0.545 0.000 1.374 610 M HN -0.072 nan 8.290 nan 0.000 0.411 611 F N 1.615 121.788 119.950 0.372 0.000 2.126 611 F HA -0.144 4.327 4.527 -0.093 0.000 0.299 611 F C 2.359 178.295 175.800 0.226 0.000 1.096 611 F CA 1.483 59.663 58.000 0.301 0.000 1.255 611 F CB -0.495 38.768 39.000 0.439 0.000 0.997 611 F HN 0.049 nan 8.300 nan 0.000 0.479 612 A N -0.103 122.670 122.820 -0.079 0.000 1.930 612 A HA -0.083 4.206 4.320 -0.051 0.000 0.217 612 A C 2.295 179.950 177.584 0.119 0.000 1.175 612 A CA 1.750 53.594 52.037 -0.322 0.000 0.627 612 A CB -1.364 17.163 19.000 -0.788 0.000 0.815 612 A HN 0.282 nan 8.150 nan 0.000 0.443 613 V N -0.932 119.236 119.914 0.424 0.000 2.343 613 V HA -0.319 3.770 4.120 -0.051 0.000 0.247 613 V C 2.673 178.971 176.094 0.341 0.000 1.051 613 V CA 1.904 64.424 62.300 0.367 0.000 1.036 613 V CB -1.322 30.631 31.823 0.216 0.000 0.654 613 V HN 0.803 nan 8.190 nan 0.000 0.451 614 C N -0.079 119.403 119.300 0.303 0.000 2.429 614 C HA -0.196 4.233 4.460 -0.051 0.000 0.277 614 C C 2.850 177.892 174.990 0.088 0.000 1.262 614 C CA 1.494 60.661 59.018 0.249 0.000 1.733 614 C CB -0.863 26.996 27.740 0.199 0.000 2.010 614 C HN 0.555 nan 8.230 nan 0.000 0.483 615 M N -0.996 118.515 119.600 -0.150 0.000 2.082 615 M HA -0.197 4.252 4.480 -0.051 0.000 0.258 615 M C 2.116 178.438 176.300 0.037 0.000 1.069 615 M CA 2.496 57.697 55.300 -0.166 0.000 1.102 615 M CB -0.816 31.555 32.600 -0.381 0.000 1.336 615 M HN 0.741 nan 8.290 nan 0.000 0.404 616 W N 1.737 123.031 121.300 -0.010 0.000 2.318 616 W HA -0.235 4.391 4.660 -0.057 0.000 0.313 616 W C 2.082 178.630 176.519 0.049 0.000 1.221 616 W CA 2.004 59.395 57.345 0.076 0.000 1.266 616 W CB -0.177 29.396 29.460 0.189 0.000 1.150 616 W HN 0.236 nan 8.180 nan 0.000 0.496 617 E N 0.011 120.451 120.200 0.400 0.000 2.058 617 E HA -0.284 4.035 4.350 -0.051 0.000 0.194 617 E C 2.098 178.706 176.600 0.014 0.000 0.997 617 E CA 2.048 58.596 56.400 0.248 0.000 0.801 617 E CB -0.593 29.323 29.700 0.359 0.000 0.746 617 E HN 0.387 nan 8.360 nan 0.000 0.450 618 I N 0.931 121.507 120.570 0.010 0.000 2.179 618 I HA -0.259 3.880 4.170 -0.051 0.000 0.242 618 I C 2.152 178.108 176.117 -0.267 0.000 1.088 618 I CA 0.746 62.011 61.300 -0.058 0.000 1.357 618 I CB -0.134 37.869 38.000 0.005 0.000 1.051 618 I HN 0.168 nan 8.210 nan 0.000 0.409 619 L N -0.089 120.961 121.223 -0.289 0.000 2.465 619 L HA -0.047 4.262 4.340 -0.051 0.000 0.224 619 L C 1.845 178.420 176.870 -0.491 0.000 1.145 619 L CA 1.374 55.971 54.840 -0.406 0.000 0.834 619 L CB -0.853 41.043 42.059 -0.271 0.000 0.944 619 L HN 0.188 nan 8.230 nan 0.000 0.451 620 S N -0.874 114.541 115.700 -0.475 0.000 2.597 620 S HA 0.153 4.592 4.470 -0.051 0.000 0.224 620 S C 0.354 174.942 174.600 -0.020 0.000 0.955 620 S CA -0.539 57.438 58.200 -0.372 0.000 0.933 620 S CB -0.178 62.545 63.200 -0.795 0.000 0.788 620 S HN 0.337 nan 8.310 nan 0.000 0.488 621 F N 1.224 121.119 119.950 -0.092 0.000 3.067 621 F HA -0.257 4.246 4.527 -0.041 0.000 0.279 621 F C 1.358 177.172 175.800 0.022 0.000 0.945 621 F CA 0.652 58.644 58.000 -0.014 0.000 0.948 621 F CB -2.048 36.937 39.000 -0.026 0.000 0.898 621 F HN 0.403 nan 8.300 nan 0.000 0.746 622 G N -1.072 107.810 108.800 0.137 0.000 2.176 622 G HA2 -0.294 3.635 3.960 -0.051 0.000 0.232 622 G HA3 -0.294 3.635 3.960 -0.051 0.000 0.232 622 G C 0.445 175.459 174.900 0.189 0.000 0.986 622 G CA -0.137 45.065 45.100 0.170 0.000 0.643 622 G HN 0.471 nan 8.290 nan 0.000 0.522 623 K N 0.591 121.081 120.400 0.150 0.000 2.469 623 K HA 0.211 4.500 4.320 -0.051 0.000 0.274 623 K C 0.397 177.249 176.600 0.419 0.000 0.983 623 K CA 0.250 56.667 56.287 0.217 0.000 0.974 623 K CB 0.250 32.859 32.500 0.183 0.000 0.913 623 K HN 0.180 nan 8.250 nan 0.000 0.493 624 Q N 3.120 123.171 119.800 0.418 0.000 2.267 624 Q HA 0.218 4.527 4.340 -0.051 0.000 0.255 624 Q C -2.212 173.938 176.000 0.250 0.000 0.923 624 Q CA -2.183 53.834 55.803 0.356 0.000 0.925 624 Q CB 0.866 29.780 28.738 0.293 0.000 1.195 624 Q HN 0.387 nan 8.270 nan 0.000 0.417 625 P HA -0.008 nan 4.420 nan 0.000 0.268 625 P C -0.494 176.251 177.300 -0.924 0.000 1.205 625 P CA -0.097 62.425 63.100 -0.964 0.000 0.771 625 P CB 0.264 31.251 31.700 -1.189 0.000 0.858 626 F N 0.293 119.366 119.950 -1.462 0.000 3.090 626 F HA -0.231 4.266 4.527 -0.050 0.000 0.282 626 F C 1.248 176.243 175.800 -1.342 0.000 0.923 626 F CA 0.610 57.406 58.000 -2.007 0.000 0.977 626 F CB -2.889 35.393 39.000 -1.197 0.000 0.954 626 F HN 0.302 nan 8.300 nan 0.000 0.695 627 F N -1.274 118.284 119.950 -0.653 0.000 2.408 627 F HA -0.010 4.485 4.527 -0.053 0.000 0.300 627 F C 1.766 177.571 175.800 0.007 0.000 1.090 627 F CA 0.609 58.532 58.000 -0.128 0.000 1.427 627 F CB -1.235 37.837 39.000 0.120 0.000 1.070 627 F HN 0.223 nan 8.300 nan 0.000 0.549 628 W N 1.044 122.136 121.300 -0.346 0.000 3.256 628 W HA 0.499 5.127 4.660 -0.053 0.000 0.269 628 W C -0.522 175.961 176.519 -0.060 0.000 1.310 628 W CA -0.724 56.510 57.345 -0.184 0.000 1.673 628 W CB -0.669 28.566 29.460 -0.375 0.000 1.115 628 W HN -0.135 nan 8.180 nan 0.000 0.686 629 L N 1.254 122.281 121.223 -0.327 0.000 2.319 629 L HA 0.441 4.750 4.340 -0.051 0.000 0.267 629 L C 0.227 177.012 176.870 -0.141 0.000 1.011 629 L CA -1.203 53.505 54.840 -0.220 0.000 0.818 629 L CB 2.005 43.829 42.059 -0.392 0.000 1.316 629 L HN -0.151 nan 8.230 nan 0.000 0.432 630 E N 0.620 120.763 120.200 -0.095 0.000 2.349 630 E HA 0.105 4.425 4.350 -0.051 0.000 0.265 630 E C 0.085 176.616 176.600 -0.115 0.000 1.064 630 E CA -0.548 55.810 56.400 -0.070 0.000 0.886 630 E CB 0.831 30.508 29.700 -0.039 0.000 1.036 630 E HN 0.420 nan 8.360 nan 0.000 0.413 631 N N 2.093 120.744 118.700 -0.081 0.000 2.091 631 N HA -0.253 4.457 4.740 -0.051 0.000 0.193 631 N C 1.522 176.958 175.510 -0.123 0.000 1.021 631 N CA 1.603 54.596 53.050 -0.094 0.000 0.862 631 N CB -0.190 38.276 38.487 -0.035 0.000 1.018 631 N HN 0.515 nan 8.380 nan 0.000 0.429 632 K N 0.036 120.379 120.400 -0.095 0.000 2.280 632 K HA -0.061 4.228 4.320 -0.051 0.000 0.202 632 K C 0.430 176.957 176.600 -0.122 0.000 1.047 632 K CA 1.383 57.614 56.287 -0.095 0.000 0.942 632 K CB 0.061 32.523 32.500 -0.064 0.000 0.739 632 K HN 0.044 nan 8.250 nan 0.000 0.457 633 D N 1.059 121.373 120.400 -0.145 0.000 2.323 633 D HA -0.026 4.584 4.640 -0.051 0.000 0.209 633 D C 1.954 178.106 176.300 -0.247 0.000 0.973 633 D CA 0.405 54.309 54.000 -0.161 0.000 0.874 633 D CB 0.239 40.955 40.800 -0.139 0.000 0.930 633 D HN 0.056 nan 8.370 nan 0.000 0.521 634 V N 1.307 121.024 119.914 -0.329 0.000 2.261 634 V HA -0.228 3.861 4.120 -0.051 0.000 0.246 634 V C 2.444 178.304 176.094 -0.390 0.000 1.047 634 V CA 1.069 63.059 62.300 -0.516 0.000 1.015 634 V CB -0.309 31.185 31.823 -0.547 0.000 0.642 634 V HN 0.119 nan 8.190 nan 0.000 0.446 635 I N 1.293 121.700 120.570 -0.271 0.000 2.264 635 I HA -0.149 3.991 4.170 -0.051 0.000 0.248 635 I C 2.310 178.340 176.117 -0.145 0.000 1.111 635 I CA 1.826 63.002 61.300 -0.207 0.000 1.382 635 I CB -1.011 36.872 38.000 -0.194 0.000 1.060 635 I HN 0.242 nan 8.210 nan 0.000 0.418 636 G N -0.440 108.277 108.800 -0.139 0.000 2.440 636 G HA2 -0.212 3.717 3.960 -0.051 0.000 0.218 636 G HA3 -0.212 3.717 3.960 -0.051 0.000 0.218 636 G C 1.713 176.563 174.900 -0.083 0.000 1.154 636 G CA 1.156 46.199 45.100 -0.096 0.000 0.767 636 G HN 0.364 nan 8.290 nan 0.000 0.552 637 V N 0.875 120.712 119.914 -0.128 0.000 2.307 637 V HA -0.098 3.992 4.120 -0.051 0.000 0.245 637 V C 2.931 178.998 176.094 -0.045 0.000 1.045 637 V CA 1.509 63.751 62.300 -0.096 0.000 1.024 637 V CB -0.375 31.343 31.823 -0.174 0.000 0.651 637 V HN 0.357 nan 8.190 nan 0.000 0.449 638 L N -0.550 120.631 121.223 -0.069 0.000 2.046 638 L HA -0.135 4.175 4.340 -0.051 0.000 0.208 638 L C 2.693 179.644 176.870 0.135 0.000 1.077 638 L CA 1.353 56.233 54.840 0.067 0.000 0.747 638 L CB -0.748 41.348 42.059 0.061 0.000 0.896 638 L HN 0.315 nan 8.230 nan 0.000 0.432 639 E N 0.520 120.765 120.200 0.075 0.000 2.110 639 E HA -0.238 4.081 4.350 -0.051 0.000 0.193 639 E C 1.975 178.569 176.600 -0.010 0.000 0.988 639 E CA 1.087 57.514 56.400 0.046 0.000 0.804 639 E CB -0.107 29.593 29.700 0.000 0.000 0.745 639 E HN 0.387 nan 8.360 nan 0.000 0.458 640 K N -0.506 119.894 120.400 0.000 0.000 2.525 640 K HA -0.020 4.269 4.320 -0.051 0.000 0.192 640 K C 0.756 177.369 176.600 0.021 0.000 1.029 640 K CA 0.622 56.908 56.287 -0.002 0.000 1.029 640 K CB 0.171 32.669 32.500 -0.003 0.000 0.814 640 K HN 0.246 nan 8.250 nan 0.000 0.503 641 G N 1.310 110.142 108.800 0.053 0.000 2.175 641 G HA2 -0.186 3.743 3.960 -0.051 0.000 0.244 641 G HA3 -0.186 3.743 3.960 -0.051 0.000 0.244 641 G C -0.470 174.485 174.900 0.093 0.000 0.982 641 G CA 0.076 45.224 45.100 0.080 0.000 0.641 641 G HN 0.358 nan 8.290 nan 0.000 0.527 642 D N 0.432 120.884 120.400 0.087 0.000 2.339 642 D HA 0.679 5.288 4.640 -0.051 0.000 0.245 642 D C 0.938 177.314 176.300 0.126 0.000 1.115 642 D CA 0.183 54.245 54.000 0.104 0.000 0.917 642 D CB 0.716 41.580 40.800 0.107 0.000 1.192 642 D HN 0.194 nan 8.370 nan 0.000 0.428 643 R N 0.526 121.097 120.500 0.120 0.000 2.799 643 R HA 0.426 4.736 4.340 -0.051 0.000 0.270 643 R C -0.564 175.699 176.300 -0.062 0.000 1.010 643 R CA -0.951 55.150 56.100 0.002 0.000 0.916 643 R CB 0.644 30.960 30.300 0.026 0.000 1.228 643 R HN 0.339 nan 8.270 nan 0.000 0.469 644 L N 3.990 124.911 121.223 -0.504 0.000 2.540 644 L HA 0.092 4.401 4.340 -0.051 0.000 0.276 644 L C -1.564 175.358 176.870 0.087 0.000 1.212 644 L CA -0.931 53.575 54.840 -0.557 0.000 0.893 644 L CB -0.041 41.191 42.059 -1.378 0.000 1.138 644 L HN 0.223 nan 8.230 nan 0.000 0.491 645 P HA 0.039 nan 4.420 nan 0.000 0.274 645 P C -0.881 176.548 177.300 0.215 0.000 1.237 645 P CA -0.648 62.552 63.100 0.168 0.000 0.793 645 P CB 0.652 32.365 31.700 0.021 0.000 0.977 646 K N 2.375 122.539 120.400 -0.394 0.000 2.436 646 K HA 0.137 4.427 4.320 -0.051 0.000 0.282 646 K C -2.027 174.463 176.600 -0.183 0.000 1.044 646 K CA -1.223 54.699 56.287 -0.608 0.000 1.028 646 K CB -0.615 31.250 32.500 -1.058 0.000 0.919 646 K HN 0.294 nan 8.250 nan 0.000 0.474 647 P HA -0.037 nan 4.420 nan 0.000 0.266 647 P C -0.149 177.063 177.300 -0.146 0.000 1.195 647 P CA -0.082 62.882 63.100 -0.227 0.000 0.768 647 P CB 0.706 32.163 31.700 -0.404 0.000 0.838 648 D N 1.701 122.044 120.400 -0.096 0.000 2.133 648 D HA -0.186 4.423 4.640 -0.051 0.000 0.192 648 D C 1.276 177.547 176.300 -0.047 0.000 1.001 648 D CA 1.751 55.716 54.000 -0.059 0.000 0.844 648 D CB -0.196 40.589 40.800 -0.024 0.000 0.944 648 D HN 0.139 nan 8.370 nan 0.000 0.447 649 L N 0.036 121.242 121.223 -0.028 0.000 2.591 649 L HA 0.166 4.475 4.340 -0.051 0.000 0.228 649 L C 0.490 177.324 176.870 -0.059 0.000 1.133 649 L CA 0.057 54.888 54.840 -0.016 0.000 0.880 649 L CB -0.608 41.489 42.059 0.063 0.000 1.033 649 L HN 0.221 nan 8.230 nan 0.000 0.450 650 C N 2.244 121.493 119.300 -0.084 0.000 2.627 650 C HA 0.290 4.719 4.460 -0.051 0.000 0.404 650 C C -1.814 173.154 174.990 -0.036 0.000 1.340 650 C CA -1.565 57.412 59.018 -0.068 0.000 1.758 650 C CB -0.117 27.590 27.740 -0.054 0.000 2.501 650 C HN 0.155 nan 8.230 nan 0.000 0.588 651 P HA 0.140 nan 4.420 nan 0.000 0.265 651 P C -1.958 175.357 177.300 0.025 0.000 1.193 651 P CA -0.727 62.366 63.100 -0.011 0.000 0.765 651 P CB 0.227 31.916 31.700 -0.018 0.000 0.823 652 P HA -0.171 nan 4.420 nan 0.000 0.216 652 P C 1.351 178.700 177.300 0.081 0.000 1.150 652 P CA 1.136 64.278 63.100 0.069 0.000 0.843 652 P CB -0.152 31.572 31.700 0.039 0.000 0.787 653 V N -0.691 119.245 119.914 0.035 0.000 2.407 653 V HA -0.203 3.887 4.120 -0.051 0.000 0.248 653 V C 2.352 178.448 176.094 0.002 0.000 1.055 653 V CA 1.463 63.773 62.300 0.015 0.000 1.049 653 V CB -1.133 30.692 31.823 0.003 0.000 0.662 653 V HN 0.072 nan 8.190 nan 0.000 0.455 654 L N -0.797 120.433 121.223 0.012 0.000 2.109 654 L HA -0.113 4.197 4.340 -0.051 0.000 0.207 654 L C 2.234 179.090 176.870 -0.023 0.000 1.086 654 L CA 1.890 56.722 54.840 -0.012 0.000 0.760 654 L CB -0.914 41.141 42.059 -0.007 0.000 0.910 654 L HN 0.426 nan 8.230 nan 0.000 0.437 655 Y N 0.177 120.429 120.300 -0.081 0.000 2.181 655 Y HA -0.235 4.283 4.550 -0.054 0.000 0.288 655 Y C 2.428 178.260 175.900 -0.113 0.000 1.146 655 Y CA 2.189 60.242 58.100 -0.079 0.000 1.164 655 Y CB -0.728 37.727 38.460 -0.010 0.000 0.982 655 Y HN 0.201 nan 8.280 nan 0.000 0.515 656 T N 1.250 115.737 114.554 -0.112 0.000 2.720 656 T HA -0.229 4.090 4.350 -0.051 0.000 0.268 656 T C 2.071 176.615 174.700 -0.261 0.000 1.037 656 T CA 1.893 63.886 62.100 -0.179 0.000 1.144 656 T CB -0.578 68.256 68.868 -0.057 0.000 0.864 656 T HN 0.313 nan 8.240 nan 0.000 0.444 657 L N 0.077 121.168 121.223 -0.220 0.000 2.046 657 L HA -0.109 4.200 4.340 -0.051 0.000 0.208 657 L C 2.724 179.340 176.870 -0.423 0.000 1.077 657 L CA 1.342 56.039 54.840 -0.237 0.000 0.747 657 L CB -0.547 41.425 42.059 -0.144 0.000 0.896 657 L HN 0.326 nan 8.230 nan 0.000 0.432 658 M N -0.438 118.805 119.600 -0.595 0.000 2.082 658 M HA -0.220 4.229 4.480 -0.051 0.000 0.258 658 M C 2.470 177.936 176.300 -1.389 0.000 1.069 658 M CA 2.549 57.176 55.300 -1.121 0.000 1.102 658 M CB -0.810 31.078 32.600 -1.187 0.000 1.336 658 M HN 0.460 nan 8.290 nan 0.000 0.404 659 T N -1.379 112.614 114.554 -0.935 0.000 2.833 659 T HA -0.139 4.180 4.350 -0.051 0.000 0.269 659 T C 1.762 176.272 174.700 -0.316 0.000 1.054 659 T CA 1.200 62.996 62.100 -0.506 0.000 1.135 659 T CB -0.424 68.228 68.868 -0.359 0.000 0.869 659 T HN 0.398 nan 8.240 nan 0.000 0.466 660 R N 0.047 120.355 120.500 -0.320 0.000 2.092 660 R HA 0.087 4.396 4.340 -0.051 0.000 0.231 660 R C 2.775 178.959 176.300 -0.194 0.000 1.119 660 R CA 1.408 57.395 56.100 -0.189 0.000 0.970 660 R CB -0.844 29.363 30.300 -0.154 0.000 0.864 660 R HN 0.433 nan 8.270 nan 0.000 0.440 661 C N -0.632 118.452 119.300 -0.360 0.000 2.419 661 C HA -0.072 4.358 4.460 -0.051 0.000 0.281 661 C C 1.161 176.004 174.990 -0.246 0.000 1.336 661 C CA 0.017 58.836 59.018 -0.331 0.000 1.770 661 C CB -0.700 26.752 27.740 -0.480 0.000 1.929 661 C HN 0.591 nan 8.230 nan 0.000 0.509 662 W N 1.256 122.310 121.300 -0.410 0.000 3.269 662 W HA 0.301 4.929 4.660 -0.053 0.000 0.413 662 W C 0.461 176.881 176.519 -0.165 0.000 1.057 662 W CA -0.975 55.913 57.345 -0.762 0.000 1.953 662 W CB -1.155 27.711 29.460 -0.990 0.000 1.053 662 W HN 0.335 nan 8.180 nan 0.000 0.753 663 D N 0.056 120.577 120.400 0.201 0.000 2.424 663 D HA -0.140 4.469 4.640 -0.051 0.000 0.244 663 D C 0.955 177.512 176.300 0.427 0.000 1.134 663 D CA 0.244 54.400 54.000 0.260 0.000 0.881 663 D CB 1.143 42.036 40.800 0.154 0.000 1.191 663 D HN 0.140 nan 8.370 nan 0.000 0.445 664 Y N 2.810 123.288 120.300 0.296 0.000 2.151 664 Y HA -0.234 4.287 4.550 -0.049 0.000 0.284 664 Y C 0.946 176.937 175.900 0.152 0.000 1.166 664 Y CA 1.302 59.546 58.100 0.239 0.000 1.163 664 Y CB 0.165 38.710 38.460 0.142 0.000 0.974 664 Y HN 0.354 nan 8.280 nan 0.000 0.511 665 D N 0.182 120.769 120.400 0.311 0.000 2.336 665 D HA 0.074 4.683 4.640 -0.051 0.000 0.249 665 D C -1.964 174.409 176.300 0.121 0.000 1.213 665 D CA -2.295 51.824 54.000 0.198 0.000 0.870 665 D CB 1.362 42.262 40.800 0.167 0.000 1.076 665 D HN 0.084 nan 8.370 nan 0.000 0.483 666 P HA -0.095 nan 4.420 nan 0.000 0.218 666 P C 1.131 178.457 177.300 0.045 0.000 1.148 666 P CA 0.815 63.947 63.100 0.053 0.000 0.822 666 P CB 0.294 32.003 31.700 0.015 0.000 0.784 667 S N -0.732 114.994 115.700 0.043 0.000 2.474 667 S HA -0.097 4.343 4.470 -0.051 0.000 0.235 667 S C 1.188 175.804 174.600 0.028 0.000 0.997 667 S CA 1.097 59.314 58.200 0.029 0.000 0.949 667 S CB -0.696 62.521 63.200 0.028 0.000 0.766 667 S HN 0.243 nan 8.310 nan 0.000 0.517 668 D N 0.874 121.300 120.400 0.044 0.000 2.350 668 D HA 0.098 4.708 4.640 -0.051 0.000 0.213 668 D C 0.515 176.825 176.300 0.018 0.000 1.031 668 D CA 0.179 54.200 54.000 0.035 0.000 0.861 668 D CB 0.221 41.054 40.800 0.055 0.000 0.926 668 D HN 0.345 nan 8.370 nan 0.000 0.520 669 R N 1.861 122.372 120.500 0.018 0.000 2.441 669 R HA 0.294 4.603 4.340 -0.051 0.000 0.284 669 R C -2.107 174.159 176.300 -0.058 0.000 1.070 669 R CA -1.288 54.801 56.100 -0.019 0.000 1.047 669 R CB 0.284 30.586 30.300 0.004 0.000 1.016 669 R HN -0.011 nan 8.270 nan 0.000 0.477 670 P HA 0.056 nan 4.420 nan 0.000 0.272 670 P C -0.712 176.499 177.300 -0.148 0.000 1.223 670 P CA -0.181 62.864 63.100 -0.092 0.000 0.784 670 P CB 0.667 32.315 31.700 -0.086 0.000 0.923 671 R N 0.675 121.112 120.500 -0.104 0.000 2.694 671 R HA 0.143 4.453 4.340 -0.051 0.000 0.268 671 R C 1.256 177.483 176.300 -0.122 0.000 1.061 671 R CA -0.241 55.792 56.100 -0.112 0.000 1.133 671 R CB -0.169 30.120 30.300 -0.018 0.000 1.020 671 R HN 0.365 nan 8.270 nan 0.000 0.475 672 F N 0.717 120.643 119.950 -0.041 0.000 2.161 672 F HA -0.226 4.282 4.527 -0.032 0.000 0.300 672 F C 2.418 178.177 175.800 -0.067 0.000 1.089 672 F CA 1.603 59.546 58.000 -0.094 0.000 1.282 672 F CB -0.552 38.360 39.000 -0.146 0.000 1.010 672 F HN 0.581 nan 8.300 nan 0.000 0.485 673 T N -0.683 113.961 114.554 0.150 0.000 2.720 673 T HA -0.223 4.096 4.350 -0.051 0.000 0.268 673 T C 1.734 176.468 174.700 0.057 0.000 1.037 673 T CA 1.849 64.001 62.100 0.087 0.000 1.144 673 T CB -0.268 68.639 68.868 0.066 0.000 0.864 673 T HN 0.176 nan 8.240 nan 0.000 0.444 674 E N 0.397 120.620 120.200 0.037 0.000 2.158 674 E HA 0.098 4.417 4.350 -0.051 0.000 0.191 674 E C 1.912 178.527 176.600 0.025 0.000 0.982 674 E CA 0.118 56.531 56.400 0.022 0.000 0.823 674 E CB -0.334 29.369 29.700 0.005 0.000 0.766 674 E HN 0.182 nan 8.360 nan 0.000 0.468 675 L N 0.133 121.373 121.223 0.028 0.000 2.131 675 L HA -0.143 4.166 4.340 -0.051 0.000 0.210 675 L C 1.917 178.830 176.870 0.072 0.000 1.092 675 L CA 1.185 56.054 54.840 0.048 0.000 0.759 675 L CB -0.302 41.792 42.059 0.059 0.000 0.903 675 L HN 0.021 nan 8.230 nan 0.000 0.435 676 V N -1.164 118.790 119.914 0.066 0.000 2.282 676 V HA -0.413 3.676 4.120 -0.051 0.000 0.249 676 V C 2.589 178.710 176.094 0.045 0.000 1.057 676 V CA 2.064 64.396 62.300 0.053 0.000 1.032 676 V CB -0.892 30.957 31.823 0.044 0.000 0.645 676 V HN 0.636 nan 8.190 nan 0.000 0.447 677 C N -0.408 118.916 119.300 0.039 0.000 2.429 677 C HA -0.120 4.309 4.460 -0.051 0.000 0.277 677 C C 3.075 178.086 174.990 0.036 0.000 1.262 677 C CA 1.258 60.296 59.018 0.033 0.000 1.733 677 C CB -1.163 26.593 27.740 0.026 0.000 2.010 677 C HN 0.613 nan 8.230 nan 0.000 0.483 678 S N 1.285 117.005 115.700 0.034 0.000 2.368 678 S HA -0.056 4.383 4.470 -0.051 0.000 0.224 678 S C 1.748 176.375 174.600 0.045 0.000 1.029 678 S CA 1.209 59.426 58.200 0.029 0.000 0.988 678 S CB -0.395 62.814 63.200 0.015 0.000 0.838 678 S HN 0.559 nan 8.310 nan 0.000 0.462 679 L N 1.243 122.505 121.223 0.064 0.000 2.093 679 L HA -0.068 4.241 4.340 -0.051 0.000 0.208 679 L C 2.516 179.444 176.870 0.096 0.000 1.085 679 L CA 0.849 55.740 54.840 0.085 0.000 0.755 679 L CB -0.617 41.512 42.059 0.117 0.000 0.904 679 L HN 0.263 nan 8.230 nan 0.000 0.435 680 S N -0.332 115.413 115.700 0.074 0.000 2.382 680 S HA -0.235 4.204 4.470 -0.051 0.000 0.228 680 S C 1.561 176.230 174.600 0.115 0.000 1.027 680 S CA 1.659 59.908 58.200 0.081 0.000 0.991 680 S CB -0.290 62.935 63.200 0.042 0.000 0.823 680 S HN 0.492 nan 8.310 nan 0.000 0.469 681 D N 1.185 121.631 120.400 0.077 0.000 2.097 681 D HA -0.100 4.509 4.640 -0.051 0.000 0.195 681 D C 1.794 178.130 176.300 0.060 0.000 0.989 681 D CA 1.127 55.162 54.000 0.060 0.000 0.827 681 D CB -0.201 40.620 40.800 0.036 0.000 0.966 681 D HN 0.178 nan 8.370 nan 0.000 0.456 682 V N -0.042 119.910 119.914 0.063 0.000 2.343 682 V HA -0.239 3.850 4.120 -0.051 0.000 0.247 682 V C 2.134 178.256 176.094 0.048 0.000 1.051 682 V CA 1.884 64.210 62.300 0.043 0.000 1.036 682 V CB -0.903 30.944 31.823 0.040 0.000 0.654 682 V HN 0.328 nan 8.190 nan 0.000 0.451 683 Y N 0.935 121.228 120.300 -0.012 0.000 2.128 683 Y HA -0.273 4.252 4.550 -0.041 0.000 0.284 683 Y C 2.778 178.668 175.900 -0.017 0.000 1.154 683 Y CA 2.012 60.101 58.100 -0.019 0.000 1.149 683 Y CB -0.158 38.292 38.460 -0.016 0.000 0.976 683 Y HN 0.212 nan 8.280 nan 0.000 0.505 684 Q N -0.232 119.635 119.800 0.113 0.000 2.084 684 Q HA -0.199 4.110 4.340 -0.051 0.000 0.202 684 Q C 2.392 178.357 176.000 -0.058 0.000 0.978 684 Q CA 1.873 57.695 55.803 0.032 0.000 0.844 684 Q CB -0.412 28.378 28.738 0.087 0.000 0.898 684 Q HN 0.626 nan 8.270 nan 0.000 0.426 685 M N 0.482 120.057 119.600 -0.041 0.000 2.108 685 M HA -0.167 4.282 4.480 -0.051 0.000 0.261 685 M C 1.818 178.062 176.300 -0.094 0.000 1.066 685 M CA 1.281 56.550 55.300 -0.052 0.000 1.107 685 M CB -0.247 32.336 32.600 -0.029 0.000 1.356 685 M HN 0.066 nan 8.290 nan 0.000 0.406 686 E N 0.316 120.430 120.200 -0.144 0.000 2.152 686 E HA -0.151 4.169 4.350 -0.051 0.000 0.192 686 E C 1.820 178.280 176.600 -0.234 0.000 0.983 686 E CA 0.973 57.265 56.400 -0.181 0.000 0.818 686 E CB -0.297 29.281 29.700 -0.203 0.000 0.758 686 E HN 0.485 nan 8.360 nan 0.000 0.467 687 K N 0.859 121.062 120.400 -0.328 0.000 2.057 687 K HA -0.151 4.138 4.320 -0.051 0.000 0.206 687 K C 1.471 177.984 176.600 -0.145 0.000 1.050 687 K CA 1.456 57.569 56.287 -0.289 0.000 0.935 687 K CB 0.136 32.438 32.500 -0.330 0.000 0.715 687 K HN -0.102 nan 8.250 nan 0.000 0.439 688 D N 0.993 121.328 120.400 -0.108 0.000 2.084 688 D HA -0.156 4.453 4.640 -0.051 0.000 0.194 688 D C 1.955 178.219 176.300 -0.060 0.000 0.990 688 D CA 1.177 55.138 54.000 -0.064 0.000 0.826 688 D CB -0.234 40.539 40.800 -0.045 0.000 0.971 688 D HN 0.253 nan 8.370 nan 0.000 0.453 689 I N 1.288 121.817 120.570 -0.068 0.000 2.185 689 I HA -0.256 3.884 4.170 -0.051 0.000 0.246 689 I C 1.502 177.585 176.117 -0.057 0.000 1.088 689 I CA 0.663 61.928 61.300 -0.058 0.000 1.347 689 I CB -0.336 37.628 38.000 -0.060 0.000 1.041 689 I HN -0.064 nan 8.210 nan 0.000 0.415 690 A N 0.000 122.775 122.820 -0.075 0.000 2.254 690 A HA 0.000 4.289 4.320 -0.051 0.000 0.244 690 A CA 0.000 51.997 52.037 -0.066 0.000 0.836 690 A CB 0.000 18.947 19.000 -0.088 0.000 0.831 690 A HN 0.000 nan 8.150 nan 0.000 0.486