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 3dlz_1_A DATA FIRST_RESID 470 DATA SEQUENCE KGPVPFSHCL PTEKLQRCEK IGEGVFGEVF QTIADHTPVA IKIIAIEGPD DATA SEQUENCE LVNGSHQKTF EEILPEIIIS KELSLLSGEV CNRTEGFIGL NSVHCVQGSY DATA SEQUENCE PPLLLKAWDH YNSTKGSAND RPDFFKDDQL FIVLEFEFGG IDLEQMRTKL DATA SEQUENCE SSLATAKSIL HQLTASLAVA EASLRFEHRD LHWGNVLLKK TSLKKLHYTL DATA SEQUENCE NGKSSTIPSC GLQVSIIDYT LSRLERDGIV VFCDVSMDED LFTGDGDYQF DATA SEQUENCE DIYRLMKKEN NNRWGEYHPY SNVLWLHYLT DKMLKQMTFK TKCNTPAMKQ DATA SEQUENCE IKRKIQEFHR TMLNFSSATD LLCQHSLFK 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 470 K HA 0.000 nan 4.320 nan 0.000 0.191 470 K C 0.000 176.562 176.600 -0.063 0.000 0.988 470 K CA 0.000 56.255 56.287 -0.054 0.000 0.838 470 K CB 0.000 32.475 32.500 -0.042 0.000 1.064 471 G N 1.025 109.779 108.800 -0.076 0.000 2.466 471 G HA2 -0.004 3.909 3.960 -0.078 0.000 0.218 471 G HA3 -0.004 3.909 3.960 -0.078 0.000 0.218 471 G C -2.207 172.642 174.900 -0.086 0.000 1.237 471 G CA -0.006 45.043 45.100 -0.085 0.000 0.954 471 G HN 1.042 nan 8.290 nan 0.000 0.580 472 P HA 0.595 nan 4.420 nan 0.000 0.277 472 P C 0.049 177.286 177.300 -0.105 0.000 1.271 472 P CA 0.274 63.327 63.100 -0.078 0.000 0.795 472 P CB 1.105 32.770 31.700 -0.059 0.000 1.101 473 V N -4.297 115.535 119.914 -0.137 0.000 2.919 473 V HA 0.625 4.698 4.120 -0.078 0.000 0.316 473 V C -2.676 173.341 176.094 -0.129 0.000 1.077 473 V CA -2.900 59.290 62.300 -0.183 0.000 0.977 473 V CB 1.271 32.848 31.823 -0.409 0.000 1.039 473 V HN 0.403 nan 8.190 nan 0.000 0.441 474 P HA 0.235 nan 4.420 nan 0.000 0.272 474 P C 0.458 177.746 177.300 -0.020 0.000 1.230 474 P CA 0.011 63.106 63.100 -0.009 0.000 0.788 474 P CB 0.528 32.251 31.700 0.039 0.000 0.949 475 F N 0.833 120.749 119.950 -0.057 0.000 2.154 475 F HA -0.256 4.223 4.527 -0.081 0.000 0.301 475 F C 2.663 178.401 175.800 -0.103 0.000 1.087 475 F CA 2.536 60.464 58.000 -0.120 0.000 1.274 475 F CB -0.865 38.014 39.000 -0.201 0.000 1.009 475 F HN 0.305 nan 8.300 nan 0.000 0.485 476 S N -1.445 114.321 115.700 0.110 0.000 2.440 476 S HA -0.325 4.098 4.470 -0.078 0.000 0.238 476 S C 1.733 176.336 174.600 0.006 0.000 1.010 476 S CA 1.553 59.773 58.200 0.034 0.000 0.972 476 S CB -1.062 62.152 63.200 0.024 0.000 0.774 476 S HN 0.603 nan 8.310 nan 0.000 0.501 477 H N 0.286 119.306 119.070 -0.083 0.000 2.387 477 H HA 0.006 4.518 4.556 -0.075 0.000 0.299 477 H C 1.749 176.950 175.328 -0.210 0.000 1.090 477 H CA 2.061 58.029 56.048 -0.133 0.000 1.332 477 H CB -0.424 29.250 29.762 -0.146 0.000 1.386 477 H HN 0.509 nan 8.280 nan 0.000 0.516 478 C N -0.390 118.824 119.300 -0.143 0.000 2.527 478 C HA 0.261 4.674 4.460 -0.078 0.000 0.280 478 C C 0.818 175.726 174.990 -0.136 0.000 1.353 478 C CA -0.128 58.752 59.018 -0.230 0.000 1.749 478 C CB -0.083 27.526 27.740 -0.218 0.000 2.088 478 C HN 0.395 nan 8.230 nan 0.000 0.508 479 L N 1.798 122.972 121.223 -0.082 0.000 2.556 479 L HA 0.308 4.601 4.340 -0.078 0.000 0.243 479 L C -2.466 174.362 176.870 -0.070 0.000 1.331 479 L CA -1.321 53.476 54.840 -0.072 0.000 0.927 479 L CB 0.618 42.635 42.059 -0.071 0.000 1.219 479 L HN 0.010 nan 8.230 nan 0.000 0.490 480 P HA 0.074 nan 4.420 nan 0.000 0.270 480 P C 1.024 178.288 177.300 -0.059 0.000 1.227 480 P CA -0.093 62.968 63.100 -0.066 0.000 0.788 480 P CB 0.611 32.267 31.700 -0.072 0.000 0.926 481 T N -0.287 114.237 114.554 -0.050 0.000 2.620 481 T HA -0.275 4.028 4.350 -0.078 0.000 0.267 481 T C 1.545 176.218 174.700 -0.046 0.000 1.044 481 T CA 2.144 64.215 62.100 -0.048 0.000 1.161 481 T CB -0.693 68.153 68.868 -0.037 0.000 0.862 481 T HN 0.613 nan 8.240 nan 0.000 0.438 482 E N 0.702 120.880 120.200 -0.037 0.000 2.077 482 E HA -0.177 4.126 4.350 -0.078 0.000 0.193 482 E C 2.295 178.876 176.600 -0.031 0.000 0.989 482 E CA 1.244 57.627 56.400 -0.030 0.000 0.800 482 E CB -0.080 29.607 29.700 -0.021 0.000 0.746 482 E HN 0.446 nan 8.360 nan 0.000 0.452 483 K N 0.013 120.391 120.400 -0.037 0.000 2.097 483 K HA -0.157 4.116 4.320 -0.078 0.000 0.205 483 K C 2.185 178.754 176.600 -0.052 0.000 1.050 483 K CA 0.911 57.177 56.287 -0.036 0.000 0.938 483 K CB -0.094 32.381 32.500 -0.041 0.000 0.718 483 K HN 0.115 nan 8.250 nan 0.000 0.442 484 L N 1.684 122.863 121.223 -0.074 0.000 2.056 484 L HA -0.150 4.143 4.340 -0.078 0.000 0.207 484 L C 2.049 178.866 176.870 -0.088 0.000 1.078 484 L CA 1.695 56.468 54.840 -0.111 0.000 0.749 484 L CB -0.442 41.541 42.059 -0.127 0.000 0.901 484 L HN 0.242 nan 8.230 nan 0.000 0.433 485 Q N -0.833 118.932 119.800 -0.059 0.000 2.181 485 Q HA -0.196 4.097 4.340 -0.078 0.000 0.205 485 Q C 2.065 178.053 176.000 -0.019 0.000 0.980 485 Q CA 1.569 57.350 55.803 -0.038 0.000 0.862 485 Q CB -0.106 28.614 28.738 -0.031 0.000 0.905 485 Q HN 0.488 nan 8.270 nan 0.000 0.429 486 R N -0.705 119.784 120.500 -0.017 0.000 2.299 486 R HA 0.100 4.393 4.340 -0.078 0.000 0.197 486 R C 0.321 176.633 176.300 0.021 0.000 0.971 486 R CA -0.318 55.782 56.100 0.000 0.000 1.030 486 R CB 0.139 30.436 30.300 -0.005 0.000 0.932 486 R HN 0.127 nan 8.270 nan 0.000 0.477 487 C N 2.088 121.393 119.300 0.010 0.000 2.653 487 C HA 0.106 4.519 4.460 -0.078 0.000 0.421 487 C C 0.366 175.441 174.990 0.142 0.000 1.334 487 C CA -0.085 58.966 59.018 0.055 0.000 1.885 487 C CB -0.273 27.422 27.740 -0.076 0.000 2.645 487 C HN 0.405 nan 8.230 nan 0.000 0.601 488 E N 1.210 121.548 120.200 0.230 0.000 2.272 488 E HA 0.294 4.597 4.350 -0.078 0.000 0.269 488 E C -0.969 175.836 176.600 0.340 0.000 0.877 488 E CA -0.786 55.772 56.400 0.263 0.000 0.755 488 E CB 1.664 31.461 29.700 0.162 0.000 1.192 488 E HN 0.532 nan 8.360 nan 0.000 0.422 489 K N 3.140 123.723 120.400 0.304 0.000 2.368 489 K HA 0.146 4.419 4.320 -0.078 0.000 0.282 489 K C 0.625 177.229 176.600 0.007 0.000 1.035 489 K CA 0.157 56.410 56.287 -0.057 0.000 0.973 489 K CB 0.381 32.683 32.500 -0.331 0.000 0.957 489 K HN 0.676 nan 8.250 nan 0.000 0.474 490 I N 0.049 120.566 120.570 -0.088 0.000 4.288 490 I HA 0.423 4.546 4.170 -0.078 0.000 0.331 490 I C 0.474 176.605 176.117 0.023 0.000 1.322 490 I CA -0.465 60.876 61.300 0.068 0.000 1.149 490 I CB 1.089 39.172 38.000 0.138 0.000 1.112 490 I HN 0.597 nan 8.210 nan 0.000 0.403 491 G N 1.459 110.125 108.800 -0.223 0.000 2.506 491 G HA2 0.583 4.496 3.960 -0.078 0.000 0.292 491 G HA3 0.583 4.496 3.960 -0.078 0.000 0.292 491 G C -1.932 172.796 174.900 -0.288 0.000 1.425 491 G CA -0.344 44.656 45.100 -0.168 0.000 0.788 491 G HN 0.447 nan 8.290 nan 0.000 0.490 492 E N -1.624 118.492 120.200 -0.141 0.000 2.447 492 E HA 0.783 5.086 4.350 -0.078 0.000 0.279 492 E C -0.230 176.306 176.600 -0.107 0.000 1.053 492 E CA -0.836 55.429 56.400 -0.225 0.000 0.840 492 E CB 1.765 31.272 29.700 -0.321 0.000 1.409 492 E HN 1.554 nan 8.360 nan 0.000 0.461 493 G N -0.546 107.930 108.800 -0.539 0.000 2.606 493 G HA2 0.394 4.307 3.960 -0.078 0.000 0.300 493 G HA3 0.394 4.307 3.960 -0.078 0.000 0.300 493 G C 0.525 175.162 174.900 -0.439 0.000 1.360 493 G CA -0.292 44.656 45.100 -0.253 0.000 0.783 493 G HN 0.833 nan 8.290 nan 0.000 0.484 494 V N -1.153 118.701 119.914 -0.100 0.000 2.490 494 V HA -0.041 4.032 4.120 -0.078 0.000 0.250 494 V C 2.515 178.575 176.094 -0.057 0.000 1.061 494 V CA 2.547 64.817 62.300 -0.049 0.000 1.064 494 V CB -1.632 30.213 31.823 0.037 0.000 0.670 494 V HN 0.963 nan 8.190 nan 0.000 0.461 495 F N 1.989 121.993 119.950 0.089 0.000 2.192 495 F HA 0.404 4.884 4.527 -0.079 0.000 0.301 495 F C 1.254 177.145 175.800 0.153 0.000 1.079 495 F CA 0.903 58.965 58.000 0.102 0.000 1.303 495 F CB -1.196 37.853 39.000 0.082 0.000 1.024 495 F HN 0.613 nan 8.300 nan 0.000 0.494 496 G N -0.372 107.980 108.800 -0.747 0.000 2.295 496 G HA2 0.219 4.132 3.960 -0.078 0.000 0.155 496 G HA3 0.219 4.132 3.960 -0.078 0.000 0.155 496 G C -1.562 172.961 174.900 -0.629 0.000 1.307 496 G CA -0.419 44.490 45.100 -0.319 0.000 1.140 496 G HN 0.248 nan 8.290 nan 0.000 0.470 497 E N -0.649 119.550 120.200 -0.002 0.000 2.340 497 E HA 0.634 4.937 4.350 -0.078 0.000 0.273 497 E C -1.206 175.419 176.600 0.041 0.000 0.891 497 E CA -0.626 55.748 56.400 -0.045 0.000 0.757 497 E CB 2.630 32.404 29.700 0.123 0.000 1.231 497 E HN 0.628 nan 8.360 nan 0.000 0.439 498 V N 2.742 122.494 119.914 -0.270 0.000 2.531 498 V HA 0.513 4.586 4.120 -0.078 0.000 0.301 498 V C -0.889 174.960 176.094 -0.408 0.000 1.034 498 V CA -0.699 61.533 62.300 -0.114 0.000 0.865 498 V CB 0.788 32.655 31.823 0.073 0.000 0.995 498 V HN 0.494 nan 8.190 nan 0.000 0.424 499 F N 2.103 122.132 119.950 0.132 0.000 2.561 499 F HA 0.647 5.125 4.527 -0.082 0.000 0.321 499 F C 0.148 176.019 175.800 0.118 0.000 1.065 499 F CA -0.627 57.434 58.000 0.102 0.000 0.934 499 F CB 1.992 41.039 39.000 0.078 0.000 1.215 499 F HN 0.412 nan 8.300 nan 0.000 0.471 500 Q N 1.167 121.136 119.800 0.282 0.000 2.312 500 Q HA 0.636 4.929 4.340 -0.078 0.000 0.263 500 Q C -0.900 175.173 176.000 0.122 0.000 0.995 500 Q CA -0.276 55.630 55.803 0.172 0.000 0.853 500 Q CB 2.210 30.989 28.738 0.069 0.000 1.300 500 Q HN 0.866 nan 8.270 nan 0.000 0.448 501 T N 2.209 116.809 114.554 0.077 0.000 2.587 501 T HA 0.591 4.894 4.350 -0.078 0.000 0.282 501 T C -1.567 173.139 174.700 0.009 0.000 1.018 501 T CA -0.522 61.599 62.100 0.035 0.000 1.120 501 T CB 1.042 69.931 68.868 0.035 0.000 1.538 501 T HN 0.503 nan 8.240 nan 0.000 0.480 502 I N 1.767 122.343 120.570 0.011 0.000 2.498 502 I HA 0.720 4.843 4.170 -0.078 0.000 0.290 502 I C -0.335 175.801 176.117 0.031 0.000 1.032 502 I CA -0.756 60.554 61.300 0.016 0.000 1.073 502 I CB 1.058 39.065 38.000 0.011 0.000 1.251 502 I HN 0.801 nan 8.210 nan 0.000 0.426 503 A N 4.414 127.259 122.820 0.043 0.000 2.398 503 A HA 0.626 4.899 4.320 -0.078 0.000 0.301 503 A C -0.426 177.182 177.584 0.040 0.000 1.041 503 A CA -0.436 51.623 52.037 0.036 0.000 0.711 503 A CB 0.921 19.940 19.000 0.031 0.000 1.240 503 A HN 0.804 nan 8.150 nan 0.000 0.420 504 D N 2.285 122.696 120.400 0.017 0.000 2.697 504 D HA -0.193 4.400 4.640 -0.078 0.000 0.235 504 D C 0.243 176.560 176.300 0.028 0.000 1.167 504 D CA 2.008 55.973 54.000 -0.057 0.000 0.656 504 D CB -1.586 39.172 40.800 -0.070 0.000 1.025 504 D HN 1.031 nan 8.370 nan 0.000 0.419 505 H N -3.023 116.049 119.070 0.002 0.000 2.958 505 H HA -0.190 4.376 4.556 0.015 0.000 0.274 505 H C -0.156 175.173 175.328 0.002 0.000 1.184 505 H CA 1.063 57.112 56.048 0.000 0.000 1.143 505 H CB -1.271 28.493 29.762 0.003 0.000 1.297 505 H HN 0.237 nan 8.280 nan 0.000 0.356 506 T N 0.245 114.867 114.554 0.114 0.000 2.993 506 T HA 0.291 4.594 4.350 -0.078 0.000 0.312 506 T C -2.684 172.042 174.700 0.042 0.000 1.115 506 T CA -1.213 60.931 62.100 0.074 0.000 1.027 506 T CB 2.758 71.677 68.868 0.084 0.000 1.116 506 T HN -0.146 nan 8.240 nan 0.000 0.464 507 P HA 0.300 nan 4.420 nan 0.000 0.266 507 P C -0.724 176.626 177.300 0.084 0.000 1.195 507 P CA -0.379 62.675 63.100 -0.077 0.000 0.768 507 P CB 0.421 31.886 31.700 -0.391 0.000 0.838 508 V N -1.053 118.923 119.914 0.104 0.000 3.078 508 V HA 0.931 5.004 4.120 -0.078 0.000 0.311 508 V C -0.873 175.377 176.094 0.261 0.000 1.138 508 V CA -1.555 60.870 62.300 0.207 0.000 1.007 508 V CB 1.850 33.760 31.823 0.146 0.000 1.045 508 V HN 0.573 nan 8.190 nan 0.000 0.432 509 A N 3.727 126.746 122.820 0.332 0.000 2.318 509 A HA 0.899 5.172 4.320 -0.078 0.000 0.324 509 A C -0.717 177.065 177.584 0.329 0.000 1.170 509 A CA -0.637 51.609 52.037 0.350 0.000 0.810 509 A CB 0.884 20.094 19.000 0.351 0.000 1.198 509 A HN 0.818 nan 8.150 nan 0.000 0.484 510 I N 2.185 122.943 120.570 0.314 0.000 2.410 510 I HA 0.348 4.471 4.170 -0.078 0.000 0.286 510 I C -0.034 176.298 176.117 0.358 0.000 1.009 510 I CA -0.349 61.127 61.300 0.294 0.000 1.111 510 I CB 1.429 39.578 38.000 0.249 0.000 1.262 510 I HN 0.740 nan 8.210 nan 0.000 0.443 511 K N 7.395 128.001 120.400 0.343 0.000 2.234 511 K HA 0.625 4.898 4.320 -0.078 0.000 0.277 511 K C -1.009 175.796 176.600 0.342 0.000 1.038 511 K CA -0.429 56.079 56.287 0.368 0.000 0.888 511 K CB 1.101 33.821 32.500 0.367 0.000 1.091 511 K HN 0.546 nan 8.250 nan 0.000 0.467 512 I N 6.692 127.512 120.570 0.416 0.000 2.382 512 I HA 0.318 4.441 4.170 -0.078 0.000 0.285 512 I C -0.586 175.814 176.117 0.471 0.000 1.007 512 I CA -0.740 60.790 61.300 0.383 0.000 1.142 512 I CB 1.328 39.541 38.000 0.355 0.000 1.289 512 I HN 0.470 nan 8.210 nan 0.000 0.453 513 I N 5.806 126.644 120.570 0.446 0.000 2.410 513 I HA 0.445 4.568 4.170 -0.078 0.000 0.286 513 I C 0.479 176.815 176.117 0.366 0.000 1.009 513 I CA -0.513 61.036 61.300 0.415 0.000 1.111 513 I CB 1.819 40.007 38.000 0.312 0.000 1.262 513 I HN 0.592 nan 8.210 nan 0.000 0.443 514 A N 8.153 131.142 122.820 0.280 0.000 2.492 514 A HA 0.637 4.910 4.320 -0.078 0.000 0.254 514 A C -0.175 177.388 177.584 -0.037 0.000 1.091 514 A CA 0.045 51.994 52.037 -0.146 0.000 0.768 514 A CB -0.078 18.870 19.000 -0.086 0.000 1.028 514 A HN 0.762 nan 8.150 nan 0.000 0.498 515 I N -1.771 118.728 120.570 -0.117 0.000 2.828 515 I HA 0.736 4.859 4.170 -0.078 0.000 0.302 515 I C 0.214 176.321 176.117 -0.017 0.000 1.101 515 I CA -0.804 60.491 61.300 -0.008 0.000 1.031 515 I CB 2.037 40.065 38.000 0.048 0.000 1.231 515 I HN 0.630 nan 8.210 nan 0.000 0.427 516 E N 0.975 121.193 120.200 0.031 0.000 4.028 516 E HA -0.139 4.164 4.350 -0.078 0.000 0.343 516 E C 0.299 176.915 176.600 0.028 0.000 0.700 516 E CA 1.147 57.566 56.400 0.032 0.000 1.288 516 E CB -1.590 28.128 29.700 0.029 0.000 1.677 516 E HN 1.096 nan 8.360 nan 0.000 0.424 517 G N 1.067 109.891 108.800 0.041 0.000 2.425 517 G HA2 0.470 4.383 3.960 -0.078 0.000 0.302 517 G HA3 0.470 4.383 3.960 -0.078 0.000 0.302 517 G C -1.323 173.628 174.900 0.085 0.000 1.159 517 G CA -0.771 44.368 45.100 0.065 0.000 0.865 517 G HN -0.139 nan 8.290 nan 0.000 0.515 518 P HA 0.061 nan 4.420 nan 0.000 0.236 518 P C -0.167 177.194 177.300 0.102 0.000 1.177 518 P CA 0.221 63.368 63.100 0.078 0.000 0.773 518 P CB 0.402 32.131 31.700 0.049 0.000 0.878 519 D N 0.742 121.198 120.400 0.093 0.000 2.345 519 D HA 0.118 4.711 4.640 -0.078 0.000 0.247 519 D C 0.598 176.923 176.300 0.040 0.000 1.108 519 D CA -0.135 53.891 54.000 0.043 0.000 0.894 519 D CB 1.252 42.072 40.800 0.033 0.000 1.203 519 D HN 0.060 nan 8.370 nan 0.000 0.430 520 L N 1.658 122.851 121.223 -0.051 0.000 2.410 520 L HA 0.128 4.421 4.340 -0.078 0.000 0.273 520 L C -0.105 176.698 176.870 -0.112 0.000 1.152 520 L CA -0.183 54.592 54.840 -0.109 0.000 0.855 520 L CB 0.786 42.724 42.059 -0.202 0.000 1.129 520 L HN 0.023 nan 8.230 nan 0.000 0.463 521 V N 3.800 123.704 119.914 -0.016 0.000 2.531 521 V HA 0.264 4.336 4.120 -0.078 0.000 0.301 521 V C -0.050 176.073 176.094 0.047 0.000 1.034 521 V CA -0.808 61.538 62.300 0.076 0.000 0.865 521 V CB 1.566 33.560 31.823 0.285 0.000 0.995 521 V HN 0.911 nan 8.190 nan 0.000 0.424 522 N N 3.887 122.604 118.700 0.030 0.000 2.696 522 N HA -0.234 4.459 4.740 -0.078 0.000 0.249 522 N C 1.178 176.674 175.510 -0.024 0.000 1.090 522 N CA 1.646 54.705 53.050 0.016 0.000 0.716 522 N CB -1.222 37.289 38.487 0.039 0.000 1.020 522 N HN 1.591 nan 8.380 nan 0.000 0.548 523 G N -2.769 105.990 108.800 -0.068 0.000 2.199 523 G HA2 -0.297 3.616 3.960 -0.078 0.000 0.254 523 G HA3 -0.297 3.616 3.960 -0.078 0.000 0.254 523 G C 0.048 174.873 174.900 -0.126 0.000 0.982 523 G CA 0.580 45.623 45.100 -0.095 0.000 0.632 523 G HN 0.612 nan 8.290 nan 0.000 0.529 524 S N 0.432 116.071 115.700 -0.102 0.000 2.566 524 S HA 0.659 5.082 4.470 -0.078 0.000 0.298 524 S C -0.120 174.408 174.600 -0.121 0.000 1.083 524 S CA -0.802 57.329 58.200 -0.114 0.000 0.978 524 S CB 1.097 64.284 63.200 -0.021 0.000 1.073 524 S HN 0.348 nan 8.310 nan 0.000 0.491 525 H N 1.771 120.848 119.070 0.012 0.000 2.871 525 H HA 0.081 4.590 4.556 -0.079 0.000 0.355 525 H C 0.463 175.816 175.328 0.041 0.000 1.092 525 H CA 0.452 56.512 56.048 0.021 0.000 1.420 525 H CB 0.363 30.131 29.762 0.011 0.000 1.400 525 H HN 0.547 nan 8.280 nan 0.000 0.604 526 Q N 1.949 121.861 119.800 0.186 0.000 2.392 526 Q HA 0.110 4.403 4.340 -0.078 0.000 0.262 526 Q C 0.187 176.254 176.000 0.112 0.000 1.003 526 Q CA -0.030 55.857 55.803 0.140 0.000 0.888 526 Q CB 1.025 29.840 28.738 0.128 0.000 1.260 526 Q HN 0.390 nan 8.270 nan 0.000 0.435 527 K N 1.032 121.484 120.400 0.087 0.000 2.276 527 K HA 0.088 4.361 4.320 -0.078 0.000 0.259 527 K C 0.396 177.023 176.600 0.045 0.000 1.001 527 K CA -0.100 56.218 56.287 0.052 0.000 0.927 527 K CB 0.382 32.900 32.500 0.030 0.000 0.969 527 K HN 0.634 nan 8.250 nan 0.000 0.490 528 T N -1.691 112.883 114.554 0.033 0.000 2.847 528 T HA 0.107 4.410 4.350 -0.078 0.000 0.279 528 T C 0.956 175.699 174.700 0.071 0.000 0.984 528 T CA -0.601 61.534 62.100 0.058 0.000 0.988 528 T CB 0.401 69.298 68.868 0.049 0.000 1.040 528 T HN 0.501 nan 8.240 nan 0.000 0.528 529 F N 1.072 121.016 119.950 -0.011 0.000 2.202 529 F HA -0.054 4.425 4.527 -0.080 0.000 0.301 529 F C 2.373 178.165 175.800 -0.015 0.000 1.082 529 F CA 1.553 59.547 58.000 -0.011 0.000 1.313 529 F CB -0.175 38.815 39.000 -0.017 0.000 1.024 529 F HN 0.595 nan 8.300 nan 0.000 0.495 530 E N 0.396 120.680 120.200 0.141 0.000 2.110 530 E HA -0.211 4.092 4.350 -0.078 0.000 0.193 530 E C 2.020 178.583 176.600 -0.061 0.000 0.988 530 E CA 1.474 57.905 56.400 0.051 0.000 0.804 530 E CB -0.385 29.348 29.700 0.054 0.000 0.745 530 E HN 0.558 nan 8.360 nan 0.000 0.458 531 E N 0.239 120.400 120.200 -0.064 0.000 2.208 531 E HA -0.089 4.214 4.350 -0.078 0.000 0.193 531 E C 1.796 178.322 176.600 -0.123 0.000 0.988 531 E CA 0.309 56.657 56.400 -0.085 0.000 0.828 531 E CB 0.007 29.678 29.700 -0.049 0.000 0.763 531 E HN 0.081 nan 8.360 nan 0.000 0.478 532 I N -0.014 120.443 120.570 -0.190 0.000 3.030 532 I HA -0.044 4.079 4.170 -0.078 0.000 0.270 532 I C 1.595 177.523 176.117 -0.315 0.000 1.211 532 I CA 0.297 61.455 61.300 -0.236 0.000 1.479 532 I CB 0.165 38.003 38.000 -0.269 0.000 1.105 532 I HN 0.091 nan 8.210 nan 0.000 0.447 533 L N 1.928 122.906 121.223 -0.409 0.000 2.043 533 L HA -0.097 4.196 4.340 -0.078 0.000 0.212 533 L C -0.615 176.165 176.870 -0.150 0.000 1.075 533 L CA 2.314 56.946 54.840 -0.345 0.000 0.752 533 L CB -1.755 40.176 42.059 -0.213 0.000 0.891 533 L HN 0.148 nan 8.230 nan 0.000 0.432 534 P HA -0.220 nan 4.420 nan 0.000 0.215 534 P C 1.456 178.752 177.300 -0.006 0.000 1.153 534 P CA 1.621 64.694 63.100 -0.045 0.000 0.853 534 P CB -0.000 31.667 31.700 -0.055 0.000 0.788 535 E N -0.371 119.818 120.200 -0.018 0.000 2.110 535 E HA -0.154 4.149 4.350 -0.078 0.000 0.193 535 E C 1.890 178.532 176.600 0.071 0.000 0.988 535 E CA 0.890 57.318 56.400 0.047 0.000 0.804 535 E CB -0.455 29.250 29.700 0.007 0.000 0.745 535 E HN 0.147 nan 8.360 nan 0.000 0.458 536 I N 0.683 121.246 120.570 -0.012 0.000 2.163 536 I HA -0.266 3.857 4.170 -0.078 0.000 0.240 536 I C 2.409 178.534 176.117 0.013 0.000 1.081 536 I CA 0.924 62.218 61.300 -0.011 0.000 1.353 536 I CB -0.284 37.666 38.000 -0.083 0.000 1.054 536 I HN 0.184 nan 8.210 nan 0.000 0.407 537 I N 0.886 121.455 120.570 -0.001 0.000 2.163 537 I HA -0.325 3.798 4.170 -0.078 0.000 0.243 537 I C 2.476 178.592 176.117 -0.002 0.000 1.085 537 I CA 1.792 63.094 61.300 0.003 0.000 1.347 537 I CB -0.276 37.726 38.000 0.004 0.000 1.044 537 I HN 0.170 nan 8.210 nan 0.000 0.408 538 I N -0.236 120.342 120.570 0.014 0.000 2.353 538 I HA -0.216 3.907 4.170 -0.078 0.000 0.248 538 I C 2.586 178.645 176.117 -0.097 0.000 1.119 538 I CA 0.951 62.224 61.300 -0.046 0.000 1.417 538 I CB -0.293 37.716 38.000 0.015 0.000 1.078 538 I HN 0.134 nan 8.210 nan 0.000 0.421 539 S N 0.828 116.609 115.700 0.134 0.000 2.370 539 S HA -0.210 4.213 4.470 -0.078 0.000 0.226 539 S C 1.963 176.634 174.600 0.118 0.000 1.033 539 S CA 1.437 59.814 58.200 0.295 0.000 1.011 539 S CB -0.187 63.259 63.200 0.409 0.000 0.852 539 S HN 0.386 nan 8.310 nan 0.000 0.457 540 K N 0.742 121.165 120.400 0.039 0.000 2.025 540 K HA -0.045 4.228 4.320 -0.078 0.000 0.207 540 K C 2.251 178.822 176.600 -0.048 0.000 1.049 540 K CA 1.023 57.309 56.287 -0.002 0.000 0.933 540 K CB -0.104 32.389 32.500 -0.012 0.000 0.714 540 K HN 0.203 nan 8.250 nan 0.000 0.438 541 E N 1.114 121.260 120.200 -0.090 0.000 2.051 541 E HA -0.159 4.144 4.350 -0.078 0.000 0.192 541 E C 2.131 178.596 176.600 -0.225 0.000 0.991 541 E CA 1.092 57.406 56.400 -0.142 0.000 0.799 541 E CB -0.248 29.357 29.700 -0.159 0.000 0.748 541 E HN 0.282 nan 8.360 nan 0.000 0.449 542 L N 0.669 121.681 121.223 -0.353 0.000 2.191 542 L HA -0.117 4.175 4.340 -0.078 0.000 0.212 542 L C 2.602 179.344 176.870 -0.215 0.000 1.103 542 L CA 0.784 55.307 54.840 -0.528 0.000 0.769 542 L CB -0.336 41.141 42.059 -0.971 0.000 0.908 542 L HN 0.058 nan 8.230 nan 0.000 0.438 543 S N 0.000 115.659 115.700 -0.068 0.000 2.423 543 S HA -0.071 4.352 4.470 -0.078 0.000 0.231 543 S C 1.896 176.498 174.600 0.004 0.000 1.014 543 S CA 0.855 59.073 58.200 0.030 0.000 0.965 543 S CB -0.117 63.126 63.200 0.071 0.000 0.785 543 S HN 0.336 nan 8.310 nan 0.000 0.495 544 L N 0.869 122.069 121.223 -0.038 0.000 2.291 544 L HA 0.033 4.326 4.340 -0.078 0.000 0.214 544 L C 2.046 178.900 176.870 -0.027 0.000 1.120 544 L CA 0.529 55.350 54.840 -0.032 0.000 0.799 544 L CB -0.428 41.603 42.059 -0.046 0.000 0.925 544 L HN 0.323 nan 8.230 nan 0.000 0.446 545 L N -0.143 121.053 121.223 -0.045 0.000 2.265 545 L HA -0.176 4.117 4.340 -0.078 0.000 0.215 545 L C 2.735 179.627 176.870 0.037 0.000 1.117 545 L CA 1.258 56.087 54.840 -0.018 0.000 0.782 545 L CB -0.495 41.542 42.059 -0.036 0.000 0.914 545 L HN 0.422 nan 8.230 nan 0.000 0.441 546 S N -1.027 114.701 115.700 0.046 0.000 2.447 546 S HA -0.066 4.357 4.470 -0.078 0.000 0.233 546 S C 1.681 176.303 174.600 0.036 0.000 1.006 546 S CA 0.917 59.150 58.200 0.055 0.000 0.957 546 S CB -0.163 63.072 63.200 0.058 0.000 0.773 546 S HN 0.445 nan 8.310 nan 0.000 0.507 547 G N 0.147 108.961 108.800 0.022 0.000 2.945 547 G HA2 0.238 4.151 3.960 -0.078 0.000 0.225 547 G HA3 0.238 4.151 3.960 -0.078 0.000 0.225 547 G C 0.134 175.039 174.900 0.009 0.000 1.046 547 G CA -0.396 44.712 45.100 0.013 0.000 0.842 547 G HN 0.273 nan 8.290 nan 0.000 0.543 548 E N 0.660 120.864 120.200 0.008 0.000 2.418 548 E HA 0.142 4.445 4.350 -0.078 0.000 0.261 548 E C 1.255 177.862 176.600 0.012 0.000 1.070 548 E CA -0.149 56.253 56.400 0.004 0.000 0.931 548 E CB 1.983 31.681 29.700 -0.003 0.000 0.954 548 E HN -0.034 nan 8.360 nan 0.000 0.439 549 V N 1.352 121.271 119.914 0.008 0.000 2.331 549 V HA -0.189 3.884 4.120 -0.078 0.000 0.242 549 V C 2.130 178.235 176.094 0.018 0.000 1.034 549 V CA 1.101 63.407 62.300 0.010 0.000 1.027 549 V CB -0.132 31.694 31.823 0.005 0.000 0.667 549 V HN 0.742 nan 8.190 nan 0.000 0.457 550 C N -0.086 119.225 119.300 0.019 0.000 2.457 550 C HA 0.092 4.505 4.460 -0.078 0.000 0.278 550 C C 1.055 176.071 174.990 0.044 0.000 1.309 550 C CA 0.250 59.284 59.018 0.026 0.000 1.735 550 C CB -0.918 26.835 27.740 0.022 0.000 1.992 550 C HN 0.550 nan 8.230 nan 0.000 0.493 551 N N 0.684 119.411 118.700 0.046 0.000 2.519 551 N HA 0.356 5.049 4.740 -0.078 0.000 0.286 551 N C -0.946 174.606 175.510 0.068 0.000 1.079 551 N CA -0.062 53.030 53.050 0.070 0.000 0.878 551 N CB 1.393 39.915 38.487 0.057 0.000 1.375 551 N HN 0.468 nan 8.380 nan 0.000 0.514 552 R N 1.022 121.584 120.500 0.104 0.000 2.621 552 R HA 0.624 4.917 4.340 -0.078 0.000 0.284 552 R C -1.556 174.837 176.300 0.156 0.000 0.998 552 R CA -0.348 55.812 56.100 0.101 0.000 0.895 552 R CB 1.942 32.285 30.300 0.073 0.000 1.195 552 R HN 0.440 nan 8.270 nan 0.000 0.450 553 T N 1.205 115.846 114.554 0.144 0.000 2.942 553 T HA 0.190 4.492 4.350 -0.078 0.000 0.327 553 T C -0.515 174.262 174.700 0.129 0.000 1.360 553 T CA -0.544 61.648 62.100 0.153 0.000 1.055 553 T CB 1.797 70.755 68.868 0.151 0.000 1.261 553 T HN 0.745 nan 8.240 nan 0.000 0.485 554 E N 1.726 121.980 120.200 0.091 0.000 2.465 554 E HA 0.188 4.491 4.350 -0.078 0.000 0.191 554 E C 1.636 178.247 176.600 0.018 0.000 1.053 554 E CA 0.000 56.441 56.400 0.069 0.000 0.869 554 E CB 0.126 29.858 29.700 0.054 0.000 0.977 554 E HN 0.750 nan 8.360 nan 0.000 0.483 555 G N 0.304 109.072 108.800 -0.053 0.000 2.848 555 G HA2 -0.027 3.885 3.960 -0.078 0.000 0.208 555 G HA3 -0.027 3.885 3.960 -0.078 0.000 0.208 555 G C 0.357 174.963 174.900 -0.490 0.000 1.152 555 G CA 0.127 45.066 45.100 -0.268 0.000 0.789 555 G HN 0.009 nan 8.290 nan 0.000 0.531 556 F N -0.938 119.008 119.950 -0.007 0.000 2.616 556 F HA 0.708 5.186 4.527 -0.081 0.000 0.278 556 F C 0.091 175.922 175.800 0.052 0.000 1.125 556 F CA -1.104 56.919 58.000 0.037 0.000 1.056 556 F CB 0.393 39.376 39.000 -0.029 0.000 1.992 556 F HN -0.170 nan 8.300 nan 0.000 0.571 557 I N -0.237 120.528 120.570 0.326 0.000 2.545 557 I HA 0.529 4.652 4.170 -0.078 0.000 0.292 557 I C -0.112 176.159 176.117 0.257 0.000 1.040 557 I CA -0.659 60.753 61.300 0.187 0.000 1.068 557 I CB 1.409 39.422 38.000 0.021 0.000 1.251 557 I HN 0.460 nan 8.210 nan 0.000 0.424 558 G N 6.374 115.301 108.800 0.212 0.000 2.365 558 G HA2 0.384 4.297 3.960 -0.078 0.000 0.249 558 G HA3 0.384 4.297 3.960 -0.078 0.000 0.249 558 G C -0.948 174.129 174.900 0.294 0.000 1.288 558 G CA -0.228 44.996 45.100 0.208 0.000 0.887 558 G HN 0.581 nan 8.290 nan 0.000 0.524 559 L N 2.411 123.756 121.223 0.203 0.000 2.272 559 L HA 0.420 4.713 4.340 -0.078 0.000 0.289 559 L C 0.791 177.659 176.870 -0.004 0.000 1.032 559 L CA -0.685 54.193 54.840 0.063 0.000 0.810 559 L CB 1.331 43.395 42.059 0.008 0.000 1.205 559 L HN 0.456 nan 8.230 nan 0.000 0.422 560 N N 1.425 120.100 118.700 -0.042 0.000 2.251 560 N HA 0.072 4.765 4.740 -0.078 0.000 0.181 560 N C -0.288 175.199 175.510 -0.038 0.000 1.019 560 N CA 1.000 54.042 53.050 -0.014 0.000 0.862 560 N CB 0.158 38.654 38.487 0.015 0.000 0.992 560 N HN 0.736 nan 8.380 nan 0.000 0.429 561 S N -1.531 114.116 115.700 -0.087 0.000 2.578 561 S HA 0.594 5.016 4.470 -0.078 0.000 0.272 561 S C -1.349 173.154 174.600 -0.162 0.000 1.145 561 S CA -0.975 57.163 58.200 -0.102 0.000 0.835 561 S CB 1.513 64.727 63.200 0.023 0.000 1.104 561 S HN -0.183 nan 8.310 nan 0.000 0.458 562 V N 1.807 121.572 119.914 -0.248 0.000 2.709 562 V HA 0.697 4.770 4.120 -0.078 0.000 0.308 562 V C -1.232 174.636 176.094 -0.377 0.000 1.062 562 V CA -0.523 61.659 62.300 -0.197 0.000 0.901 562 V CB 1.562 33.309 31.823 -0.126 0.000 1.003 562 V HN 1.064 nan 8.190 nan 0.000 0.425 563 H N 1.062 120.127 119.070 -0.009 0.000 2.851 563 H HA 0.552 5.059 4.556 -0.082 0.000 0.372 563 H C -0.887 174.441 175.328 0.000 0.000 1.158 563 H CA -0.389 55.653 56.048 -0.010 0.000 1.159 563 H CB 1.735 31.487 29.762 -0.017 0.000 1.757 563 H HN 0.829 nan 8.280 nan 0.000 0.546 564 C N 4.013 123.378 119.300 0.108 0.000 2.265 564 C HA 0.642 5.055 4.460 -0.078 0.000 0.332 564 C C -0.315 174.668 174.990 -0.013 0.000 1.248 564 C CA -0.222 58.837 59.018 0.068 0.000 1.727 564 C CB -1.473 26.299 27.740 0.054 0.000 2.348 564 C HN 0.546 nan 8.230 nan 0.000 0.519 565 V N 6.361 126.235 119.914 -0.066 0.000 2.667 565 V HA 0.542 4.615 4.120 -0.078 0.000 0.308 565 V C -0.257 175.764 176.094 -0.121 0.000 1.048 565 V CA -0.434 61.731 62.300 -0.226 0.000 0.928 565 V CB 1.758 33.215 31.823 -0.610 0.000 1.004 565 V HN 0.853 nan 8.190 nan 0.000 0.444 566 Q N 1.454 121.192 119.800 -0.103 0.000 2.337 566 Q HA 0.699 4.992 4.340 -0.078 0.000 0.270 566 Q C -0.453 175.627 176.000 0.134 0.000 1.043 566 Q CA -0.032 55.791 55.803 0.033 0.000 0.794 566 Q CB 2.180 30.926 28.738 0.012 0.000 1.281 566 Q HN 1.115 nan 8.270 nan 0.000 0.446 567 G N 1.069 110.053 108.800 0.307 0.000 2.352 567 G HA2 0.147 4.060 3.960 -0.078 0.000 0.302 567 G HA3 0.147 4.060 3.960 -0.078 0.000 0.302 567 G C -1.109 174.085 174.900 0.490 0.000 1.370 567 G CA -0.317 45.001 45.100 0.364 0.000 0.918 567 G HN 0.774 nan 8.290 nan 0.000 0.610 568 S N -0.903 114.988 115.700 0.318 0.000 2.600 568 S HA 0.545 4.968 4.470 -0.078 0.000 0.265 568 S C 0.048 174.736 174.600 0.147 0.000 1.325 568 S CA -0.392 57.984 58.200 0.293 0.000 1.002 568 S CB 0.987 64.290 63.200 0.170 0.000 0.921 568 S HN 0.863 nan 8.310 nan 0.000 0.554 569 Y N 2.238 122.497 120.300 -0.068 0.000 2.526 569 Y HA 0.279 4.783 4.550 -0.076 0.000 0.330 569 Y C -2.082 173.528 175.900 -0.484 0.000 1.156 569 Y CA -1.419 56.419 58.100 -0.437 0.000 1.419 569 Y CB 0.016 38.339 38.460 -0.228 0.000 1.250 569 Y HN 0.512 nan 8.280 nan 0.000 0.540 570 P HA 0.029 nan 4.420 nan 0.000 0.265 570 P C -2.172 174.963 177.300 -0.275 0.000 1.193 570 P CA -0.900 61.882 63.100 -0.530 0.000 0.765 570 P CB 0.583 31.872 31.700 -0.686 0.000 0.823 571 P HA -0.143 nan 4.420 nan 0.000 0.216 571 P C 1.437 178.702 177.300 -0.058 0.000 1.150 571 P CA 1.293 64.352 63.100 -0.069 0.000 0.843 571 P CB -0.133 31.537 31.700 -0.051 0.000 0.787 572 L N -1.611 119.549 121.223 -0.105 0.000 2.083 572 L HA -0.171 4.122 4.340 -0.078 0.000 0.209 572 L C 2.418 179.232 176.870 -0.093 0.000 1.083 572 L CA 1.281 56.068 54.840 -0.087 0.000 0.752 572 L CB -0.787 41.205 42.059 -0.112 0.000 0.899 572 L HN -0.009 nan 8.230 nan 0.000 0.433 573 L N -1.131 119.959 121.223 -0.222 0.000 2.093 573 L HA -0.215 4.078 4.340 -0.078 0.000 0.208 573 L C 2.527 179.509 176.870 0.186 0.000 1.085 573 L CA 0.525 55.211 54.840 -0.256 0.000 0.755 573 L CB -0.403 41.193 42.059 -0.771 0.000 0.904 573 L HN 0.252 nan 8.230 nan 0.000 0.435 574 L N 0.454 121.793 121.223 0.193 0.000 2.042 574 L HA -0.250 4.042 4.340 -0.078 0.000 0.210 574 L C 2.790 179.824 176.870 0.273 0.000 1.076 574 L CA 1.878 56.857 54.840 0.231 0.000 0.749 574 L CB -0.702 41.415 42.059 0.096 0.000 0.893 574 L HN -0.003 nan 8.230 nan 0.000 0.432 575 K N -0.891 119.618 120.400 0.183 0.000 2.097 575 K HA -0.020 4.253 4.320 -0.078 0.000 0.205 575 K C 2.201 178.963 176.600 0.268 0.000 1.050 575 K CA 1.053 57.450 56.287 0.184 0.000 0.938 575 K CB -0.683 31.875 32.500 0.097 0.000 0.718 575 K HN 0.644 nan 8.250 nan 0.000 0.442 576 A N -0.935 122.060 122.820 0.291 0.000 1.898 576 A HA -0.114 4.159 4.320 -0.078 0.000 0.216 576 A C 2.006 179.868 177.584 0.464 0.000 1.181 576 A CA 1.657 53.921 52.037 0.379 0.000 0.620 576 A CB -1.032 18.197 19.000 0.382 0.000 0.819 576 A HN 0.796 nan 8.150 nan 0.000 0.442 577 W N 1.176 122.683 121.300 0.345 0.000 2.335 577 W HA -0.208 4.404 4.660 -0.080 0.000 0.311 577 W C 1.527 178.177 176.519 0.218 0.000 1.213 577 W CA 1.983 59.480 57.345 0.254 0.000 1.274 577 W CB -0.023 29.577 29.460 0.233 0.000 1.148 577 W HN 0.374 nan 8.180 nan 0.000 0.498 578 D N -1.696 119.074 120.400 0.617 0.000 2.123 578 D HA -0.281 4.312 4.640 -0.078 0.000 0.196 578 D C 1.954 178.420 176.300 0.277 0.000 0.992 578 D CA 1.948 56.217 54.000 0.448 0.000 0.833 578 D CB -1.026 39.983 40.800 0.348 0.000 0.954 578 D HN 0.450 nan 8.370 nan 0.000 0.455 579 H N -1.172 117.995 119.070 0.161 0.000 2.319 579 H HA -0.211 4.297 4.556 -0.080 0.000 0.299 579 H C 2.188 177.545 175.328 0.050 0.000 1.092 579 H CA 1.306 57.411 56.048 0.096 0.000 1.302 579 H CB -0.077 29.748 29.762 0.104 0.000 1.373 579 H HN 0.184 nan 8.280 nan 0.000 0.497 580 Y N 1.398 121.610 120.300 -0.147 0.000 2.145 580 Y HA -0.277 4.225 4.550 -0.080 0.000 0.286 580 Y C 2.647 178.363 175.900 -0.307 0.000 1.145 580 Y CA 1.948 59.867 58.100 -0.303 0.000 1.148 580 Y CB -0.429 37.823 38.460 -0.347 0.000 0.981 580 Y HN 0.274 nan 8.280 nan 0.000 0.507 581 N N -0.329 118.286 118.700 -0.142 0.000 2.149 581 N HA -0.193 4.500 4.740 -0.078 0.000 0.188 581 N C 1.760 177.206 175.510 -0.107 0.000 1.019 581 N CA 1.859 54.779 53.050 -0.217 0.000 0.857 581 N CB -0.362 37.924 38.487 -0.335 0.000 0.997 581 N HN 0.348 nan 8.380 nan 0.000 0.426 582 S N -1.020 114.661 115.700 -0.031 0.000 2.343 582 S HA -0.174 4.249 4.470 -0.078 0.000 0.219 582 S C 2.072 176.630 174.600 -0.071 0.000 1.033 582 S CA 1.954 60.152 58.200 -0.003 0.000 1.014 582 S CB -1.057 62.191 63.200 0.080 0.000 0.915 582 S HN 0.774 nan 8.310 nan 0.000 0.435 583 T N 0.581 115.053 114.554 -0.136 0.000 2.732 583 T HA 0.078 4.381 4.350 -0.078 0.000 0.261 583 T C 1.590 176.125 174.700 -0.275 0.000 1.040 583 T CA 0.845 62.828 62.100 -0.195 0.000 1.145 583 T CB -0.219 68.491 68.868 -0.263 0.000 0.866 583 T HN 0.285 nan 8.240 nan 0.000 0.427 584 K N 0.606 120.731 120.400 -0.458 0.000 2.348 584 K HA 0.437 4.710 4.320 -0.078 0.000 0.194 584 K C 0.973 177.378 176.600 -0.324 0.000 1.052 584 K CA 0.322 56.314 56.287 -0.492 0.000 1.004 584 K CB 0.545 32.495 32.500 -0.917 0.000 0.873 584 K HN 0.629 nan 8.250 nan 0.000 0.523 585 G N 1.423 110.063 108.800 -0.268 0.000 2.733 585 G HA2 -0.184 3.729 3.960 -0.078 0.000 0.686 585 G HA3 -0.184 3.729 3.960 -0.078 0.000 0.686 585 G C -0.829 174.032 174.900 -0.066 0.000 1.373 585 G CA -0.333 44.689 45.100 -0.130 0.000 0.838 585 G HN 0.105 nan 8.290 nan 0.000 0.588 586 S N -0.288 115.383 115.700 -0.048 0.000 2.547 586 S HA 0.791 5.214 4.470 -0.078 0.000 0.281 586 S C 0.907 175.533 174.600 0.043 0.000 1.118 586 S CA 0.540 58.720 58.200 -0.033 0.000 0.947 586 S CB 1.606 64.643 63.200 -0.271 0.000 1.053 586 S HN 2.255 nan 8.310 nan 0.000 0.482 587 A N 3.801 126.653 122.820 0.053 0.000 2.238 587 A HA 0.289 4.562 4.320 -0.078 0.000 0.208 587 A C 0.622 178.267 177.584 0.102 0.000 1.177 587 A CA 0.297 52.374 52.037 0.066 0.000 0.804 587 A CB -0.351 18.677 19.000 0.046 0.000 0.823 587 A HN 0.696 nan 8.150 nan 0.000 0.482 588 N N 0.979 119.786 118.700 0.179 0.000 2.482 588 N HA 0.267 4.960 4.740 -0.078 0.000 0.279 588 N C -1.093 174.623 175.510 0.343 0.000 1.182 588 N CA -0.610 52.583 53.050 0.240 0.000 0.969 588 N CB 0.495 39.152 38.487 0.283 0.000 1.201 588 N HN 0.149 nan 8.380 nan 0.000 0.523 589 D N 0.509 121.024 120.400 0.192 0.000 2.389 589 D HA 0.013 4.606 4.640 -0.078 0.000 0.247 589 D C 0.563 176.771 176.300 -0.154 0.000 1.128 589 D CA -0.007 54.041 54.000 0.080 0.000 0.884 589 D CB 1.118 41.927 40.800 0.014 0.000 1.194 589 D HN 0.264 nan 8.370 nan 0.000 0.441 590 R N 3.135 123.373 120.500 -0.437 0.000 2.480 590 R HA 0.006 4.299 4.340 -0.078 0.000 0.303 590 R C -1.818 174.023 176.300 -0.766 0.000 0.985 590 R CA -0.770 54.615 56.100 -1.192 0.000 1.051 590 R CB 0.445 30.368 30.300 -0.629 0.000 0.935 590 R HN 0.185 nan 8.270 nan 0.000 0.410 591 P HA 0.046 nan 4.420 nan 0.000 0.228 591 P C -1.073 175.772 177.300 -0.760 0.000 1.748 591 P CA 0.032 62.555 63.100 -0.962 0.000 0.909 591 P CB 0.040 31.019 31.700 -1.202 0.000 1.882 592 D N -1.292 118.786 120.400 -0.537 0.000 2.395 592 D HA -0.033 4.560 4.640 -0.078 0.000 0.213 592 D C 0.834 177.014 176.300 -0.199 0.000 1.110 592 D CA -0.327 53.512 54.000 -0.269 0.000 0.835 592 D CB -0.903 39.806 40.800 -0.152 0.000 0.965 592 D HN 0.265 nan 8.370 nan 0.000 0.505 593 F N -1.434 118.327 119.950 -0.315 0.000 2.678 593 F HA 0.457 4.938 4.527 -0.077 0.000 0.305 593 F C -0.155 175.495 175.800 -0.250 0.000 1.090 593 F CA -1.410 56.416 58.000 -0.291 0.000 1.272 593 F CB -0.486 38.292 39.000 -0.370 0.000 1.060 593 F HN -0.354 nan 8.300 nan 0.000 0.576 594 F N 3.004 122.739 119.950 -0.359 0.000 2.495 594 F HA 0.349 4.830 4.527 -0.077 0.000 0.365 594 F C 0.831 176.659 175.800 0.046 0.000 1.090 594 F CA -0.570 57.370 58.000 -0.100 0.000 1.235 594 F CB 0.405 39.410 39.000 0.007 0.000 1.119 594 F HN -0.202 nan 8.300 nan 0.000 0.562 595 K N 1.812 122.379 120.400 0.277 0.000 2.090 595 K HA 0.137 4.410 4.320 -0.078 0.000 0.249 595 K C 0.669 177.385 176.600 0.193 0.000 0.995 595 K CA -0.490 55.909 56.287 0.186 0.000 0.914 595 K CB 0.653 33.235 32.500 0.136 0.000 1.057 595 K HN 0.464 nan 8.250 nan 0.000 0.462 596 D N 1.146 121.631 120.400 0.142 0.000 2.271 596 D HA -0.170 4.423 4.640 -0.078 0.000 0.207 596 D C 0.899 177.272 176.300 0.121 0.000 0.983 596 D CA 1.285 55.364 54.000 0.132 0.000 0.878 596 D CB 0.123 40.977 40.800 0.091 0.000 0.920 596 D HN 0.559 nan 8.370 nan 0.000 0.479 597 D N -0.235 120.226 120.400 0.101 0.000 2.339 597 D HA -0.077 4.516 4.640 -0.078 0.000 0.217 597 D C 0.782 177.114 176.300 0.054 0.000 1.050 597 D CA -0.146 53.895 54.000 0.069 0.000 0.856 597 D CB -0.352 40.478 40.800 0.050 0.000 0.922 597 D HN 0.014 nan 8.370 nan 0.000 0.518 598 Q N 0.960 120.806 119.800 0.076 0.000 2.330 598 Q HA 0.209 4.502 4.340 -0.078 0.000 0.279 598 Q C -0.569 175.338 176.000 -0.155 0.000 1.024 598 Q CA 0.077 55.850 55.803 -0.049 0.000 0.900 598 Q CB 0.621 29.327 28.738 -0.053 0.000 1.221 598 Q HN 0.243 nan 8.270 nan 0.000 0.396 599 L N 4.578 125.644 121.223 -0.260 0.000 2.357 599 L HA 0.538 4.831 4.340 -0.078 0.000 0.273 599 L C -0.599 175.958 176.870 -0.521 0.000 1.080 599 L CA -0.562 54.141 54.840 -0.229 0.000 0.803 599 L CB 0.627 42.630 42.059 -0.093 0.000 1.174 599 L HN 0.651 nan 8.230 nan 0.000 0.443 600 F N 2.013 121.915 119.950 -0.080 0.000 2.588 600 F HA 0.484 4.966 4.527 -0.076 0.000 0.310 600 F C -0.184 175.597 175.800 -0.032 0.000 1.082 600 F CA -0.834 57.127 58.000 -0.064 0.000 0.929 600 F CB 1.852 40.780 39.000 -0.120 0.000 1.254 600 F HN 0.081 nan 8.300 nan 0.000 0.455 601 I N 3.314 124.016 120.570 0.219 0.000 2.353 601 I HA 0.366 4.489 4.170 -0.078 0.000 0.293 601 I C -0.456 175.754 176.117 0.155 0.000 0.992 601 I CA -0.719 60.673 61.300 0.153 0.000 1.268 601 I CB 1.383 39.441 38.000 0.096 0.000 1.387 601 I HN 0.213 nan 8.210 nan 0.000 0.478 602 V N 7.923 127.901 119.914 0.106 0.000 2.350 602 V HA 0.395 4.468 4.120 -0.078 0.000 0.285 602 V C -0.012 176.118 176.094 0.060 0.000 1.014 602 V CA -0.550 61.805 62.300 0.093 0.000 0.831 602 V CB 1.767 33.612 31.823 0.037 0.000 1.000 602 V HN 0.426 nan 8.190 nan 0.000 0.433 603 L N 4.569 125.800 121.223 0.014 0.000 2.280 603 L HA 0.536 4.829 4.340 -0.078 0.000 0.287 603 L C 0.232 176.946 176.870 -0.260 0.000 1.023 603 L CA -0.124 54.588 54.840 -0.213 0.000 0.819 603 L CB 1.603 43.489 42.059 -0.288 0.000 1.212 603 L HN 0.639 nan 8.230 nan 0.000 0.420 604 E N 3.634 123.670 120.200 -0.274 0.000 2.115 604 E HA 0.405 4.708 4.350 -0.078 0.000 0.282 604 E C -1.385 175.062 176.600 -0.254 0.000 0.987 604 E CA -0.533 55.788 56.400 -0.132 0.000 0.797 604 E CB 0.737 30.434 29.700 -0.005 0.000 1.086 604 E HN 0.281 nan 8.360 nan 0.000 0.397 605 F N 2.018 122.023 119.950 0.092 0.000 2.507 605 F HA 0.216 4.693 4.527 -0.083 0.000 0.327 605 F C 0.696 176.557 175.800 0.101 0.000 1.068 605 F CA -0.966 57.082 58.000 0.080 0.000 0.965 605 F CB 1.220 40.251 39.000 0.053 0.000 1.192 605 F HN 0.430 nan 8.300 nan 0.000 0.476 606 E N 1.944 122.330 120.200 0.310 0.000 2.653 606 E HA -0.151 4.152 4.350 -0.078 0.000 0.264 606 E C -0.980 175.758 176.600 0.230 0.000 0.949 606 E CA -0.072 56.466 56.400 0.230 0.000 0.953 606 E CB 0.363 30.166 29.700 0.172 0.000 0.925 606 E HN 0.485 nan 8.360 nan 0.000 0.475 607 F N 4.684 124.697 119.950 0.105 0.000 2.471 607 F HA 0.356 4.833 4.527 -0.083 0.000 0.365 607 F C 0.943 176.771 175.800 0.047 0.000 1.095 607 F CA 0.163 58.208 58.000 0.076 0.000 1.174 607 F CB 0.958 39.999 39.000 0.068 0.000 1.105 607 F HN 0.477 nan 8.300 nan 0.000 0.535 608 G N 3.267 111.655 108.800 -0.686 0.000 3.088 608 G HA2 0.442 4.355 3.960 -0.078 0.000 0.217 608 G HA3 0.442 4.355 3.960 -0.078 0.000 0.217 608 G C 0.601 175.160 174.900 -0.568 0.000 1.159 608 G CA 0.307 45.119 45.100 -0.480 0.000 0.760 608 G HN 1.370 nan 8.290 nan 0.000 0.550 609 G N -0.016 108.125 108.800 -1.099 0.000 2.416 609 G HA2 -0.096 3.817 3.960 -0.078 0.000 0.203 609 G HA3 -0.096 3.817 3.960 -0.078 0.000 0.203 609 G C -0.832 173.844 174.900 -0.372 0.000 1.227 609 G CA -0.487 44.295 45.100 -0.529 0.000 1.041 609 G HN 0.311 nan 8.290 nan 0.000 0.546 610 I N 2.324 122.814 120.570 -0.134 0.000 2.392 610 I HA 0.355 4.478 4.170 -0.078 0.000 0.295 610 I C 0.421 176.473 176.117 -0.108 0.000 0.985 610 I CA -0.425 60.831 61.300 -0.074 0.000 1.221 610 I CB 0.915 38.904 38.000 -0.018 0.000 1.366 610 I HN 0.821 nan 8.210 nan 0.000 0.467 611 D N 4.011 124.344 120.400 -0.112 0.000 2.399 611 D HA 0.019 4.612 4.640 -0.078 0.000 0.241 611 D C 1.132 177.342 176.300 -0.151 0.000 1.133 611 D CA -0.479 53.446 54.000 -0.126 0.000 0.890 611 D CB 1.198 41.928 40.800 -0.118 0.000 1.201 611 D HN 0.366 nan 8.370 nan 0.000 0.432 612 L N 1.028 122.181 121.223 -0.116 0.000 2.043 612 L HA -0.206 4.087 4.340 -0.078 0.000 0.212 612 L C 2.103 178.776 176.870 -0.329 0.000 1.075 612 L CA 2.077 56.862 54.840 -0.091 0.000 0.752 612 L CB -0.912 41.196 42.059 0.081 0.000 0.891 612 L HN 0.802 nan 8.230 nan 0.000 0.432 613 E N -1.102 118.651 120.200 -0.747 0.000 2.058 613 E HA -0.292 4.011 4.350 -0.078 0.000 0.194 613 E C 2.115 178.274 176.600 -0.736 0.000 0.997 613 E CA 1.600 57.101 56.400 -1.497 0.000 0.801 613 E CB -0.190 28.523 29.700 -1.646 0.000 0.746 613 E HN 0.680 nan 8.360 nan 0.000 0.450 614 Q N -0.969 118.576 119.800 -0.426 0.000 2.291 614 Q HA -0.062 4.230 4.340 -0.078 0.000 0.205 614 Q C 1.533 177.414 176.000 -0.199 0.000 0.970 614 Q CA 0.751 56.401 55.803 -0.255 0.000 0.876 614 Q CB 0.153 28.792 28.738 -0.165 0.000 0.935 614 Q HN 0.386 nan 8.270 nan 0.000 0.455 615 M N 0.251 119.732 119.600 -0.199 0.000 2.494 615 M HA 0.036 4.469 4.480 -0.078 0.000 0.232 615 M C 1.458 177.671 176.300 -0.146 0.000 1.137 615 M CA 0.555 55.774 55.300 -0.136 0.000 1.012 615 M CB -0.219 32.325 32.600 -0.093 0.000 1.567 615 M HN 0.211 nan 8.290 nan 0.000 0.486 616 R N 0.416 120.805 120.500 -0.185 0.000 2.241 616 R HA -0.075 4.218 4.340 -0.078 0.000 0.224 616 R C 1.291 177.495 176.300 -0.161 0.000 1.101 616 R CA 1.868 57.894 56.100 -0.124 0.000 0.995 616 R CB -0.922 29.341 30.300 -0.061 0.000 0.870 616 R HN 0.341 nan 8.270 nan 0.000 0.463 617 T N -3.172 111.296 114.554 -0.145 0.000 3.085 617 T HA 0.326 4.629 4.350 -0.078 0.000 0.264 617 T C 1.018 175.647 174.700 -0.117 0.000 1.019 617 T CA -0.648 61.370 62.100 -0.137 0.000 0.910 617 T CB 0.546 69.362 68.868 -0.086 0.000 1.059 617 T HN 0.020 nan 8.240 nan 0.000 0.542 618 K N 0.820 121.152 120.400 -0.114 0.000 2.373 618 K HA 0.407 4.680 4.320 -0.078 0.000 0.200 618 K C 0.482 177.064 176.600 -0.031 0.000 1.054 618 K CA -0.133 56.117 56.287 -0.061 0.000 1.065 618 K CB 0.555 33.023 32.500 -0.052 0.000 0.886 618 K HN 0.424 nan 8.250 nan 0.000 0.546 619 L N 1.478 122.667 121.223 -0.056 0.000 2.453 619 L HA 0.049 4.342 4.340 -0.078 0.000 0.272 619 L C 1.541 178.519 176.870 0.181 0.000 1.182 619 L CA -0.127 54.752 54.840 0.065 0.000 0.858 619 L CB 0.734 42.861 42.059 0.114 0.000 1.120 619 L HN 0.016 nan 8.230 nan 0.000 0.474 620 S N 1.056 116.858 115.700 0.169 0.000 2.348 620 S HA -0.094 4.329 4.470 -0.078 0.000 0.221 620 S C 0.715 175.434 174.600 0.200 0.000 1.033 620 S CA 1.434 59.722 58.200 0.148 0.000 1.010 620 S CB 0.035 63.285 63.200 0.085 0.000 0.891 620 S HN 0.889 nan 8.310 nan 0.000 0.442 621 S N -0.893 114.918 115.700 0.185 0.000 2.705 621 S HA 0.506 4.929 4.470 -0.078 0.000 0.280 621 S C 0.405 174.815 174.600 -0.316 0.000 1.174 621 S CA -0.814 57.371 58.200 -0.025 0.000 0.823 621 S CB 0.412 63.584 63.200 -0.048 0.000 1.162 621 S HN 0.009 nan 8.310 nan 0.000 0.487 622 L N 0.871 121.757 121.223 -0.561 0.000 2.131 622 L HA 0.008 4.301 4.340 -0.078 0.000 0.210 622 L C 2.952 179.679 176.870 -0.239 0.000 1.092 622 L CA 2.323 56.819 54.840 -0.573 0.000 0.759 622 L CB -2.098 39.688 42.059 -0.455 0.000 0.903 622 L HN 0.984 nan 8.230 nan 0.000 0.435 623 A N -0.516 122.219 122.820 -0.141 0.000 1.940 623 A HA -0.202 4.071 4.320 -0.078 0.000 0.219 623 A C 2.336 179.911 177.584 -0.015 0.000 1.176 623 A CA 2.220 54.221 52.037 -0.060 0.000 0.631 623 A CB -0.677 18.301 19.000 -0.038 0.000 0.814 623 A HN 0.448 nan 8.150 nan 0.000 0.446 624 T N 0.376 114.935 114.554 0.009 0.000 2.737 624 T HA 0.022 4.325 4.350 -0.078 0.000 0.265 624 T C 2.267 177.024 174.700 0.094 0.000 1.038 624 T CA 1.503 63.643 62.100 0.067 0.000 1.144 624 T CB -0.603 68.342 68.868 0.130 0.000 0.866 624 T HN 0.619 nan 8.240 nan 0.000 0.434 625 A N 2.305 125.201 122.820 0.127 0.000 1.869 625 A HA -0.269 4.004 4.320 -0.078 0.000 0.218 625 A C 2.234 179.856 177.584 0.063 0.000 1.203 625 A CA 2.488 54.610 52.037 0.142 0.000 0.638 625 A CB -0.807 18.273 19.000 0.134 0.000 0.831 625 A HN 0.558 nan 8.150 nan 0.000 0.450 626 K N -0.519 119.885 120.400 0.006 0.000 2.044 626 K HA -0.195 4.078 4.320 -0.078 0.000 0.210 626 K C 2.326 178.973 176.600 0.079 0.000 1.049 626 K CA 1.980 58.267 56.287 -0.000 0.000 0.927 626 K CB -0.374 32.109 32.500 -0.030 0.000 0.713 626 K HN 0.407 nan 8.250 nan 0.000 0.443 627 S N 0.407 116.149 115.700 0.071 0.000 2.359 627 S HA -0.148 4.275 4.470 -0.078 0.000 0.224 627 S C 1.951 176.585 174.600 0.057 0.000 1.035 627 S CA 1.530 59.773 58.200 0.071 0.000 1.018 627 S CB -0.337 62.883 63.200 0.032 0.000 0.876 627 S HN 0.401 nan 8.310 nan 0.000 0.448 628 I N 1.119 121.722 120.570 0.054 0.000 2.179 628 I HA -0.181 3.942 4.170 -0.078 0.000 0.242 628 I C 2.269 178.414 176.117 0.046 0.000 1.088 628 I CA 1.146 62.470 61.300 0.040 0.000 1.357 628 I CB -0.363 37.672 38.000 0.059 0.000 1.051 628 I HN 0.308 nan 8.210 nan 0.000 0.409 629 L N -0.387 120.883 121.223 0.079 0.000 2.083 629 L HA -0.277 4.016 4.340 -0.078 0.000 0.209 629 L C 2.633 179.546 176.870 0.072 0.000 1.083 629 L CA 1.597 56.499 54.840 0.103 0.000 0.752 629 L CB -0.835 41.272 42.059 0.081 0.000 0.899 629 L HN 0.365 nan 8.230 nan 0.000 0.433 630 H N -0.407 118.629 119.070 -0.056 0.000 2.326 630 H HA -0.171 4.339 4.556 -0.077 0.000 0.301 630 H C 2.437 177.534 175.328 -0.386 0.000 1.081 630 H CA 1.450 57.274 56.048 -0.373 0.000 1.334 630 H CB 0.294 29.965 29.762 -0.152 0.000 1.385 630 H HN 0.341 nan 8.280 nan 0.000 0.504 631 Q N 0.269 120.015 119.800 -0.090 0.000 2.061 631 Q HA -0.179 4.114 4.340 -0.078 0.000 0.204 631 Q C 2.593 178.479 176.000 -0.190 0.000 0.984 631 Q CA 1.595 57.296 55.803 -0.171 0.000 0.846 631 Q CB -0.017 28.648 28.738 -0.121 0.000 0.902 631 Q HN 0.515 nan 8.270 nan 0.000 0.421 632 L N 0.000 121.148 121.223 -0.126 0.000 2.012 632 L HA -0.215 4.078 4.340 -0.078 0.000 0.210 632 L C 2.503 179.309 176.870 -0.106 0.000 1.073 632 L CA 1.415 56.187 54.840 -0.113 0.000 0.748 632 L CB -0.687 41.356 42.059 -0.026 0.000 0.891 632 L HN 0.280 nan 8.230 nan 0.000 0.431 633 T N -0.253 114.232 114.554 -0.116 0.000 2.746 633 T HA -0.175 4.128 4.350 -0.078 0.000 0.267 633 T C 1.984 176.567 174.700 -0.196 0.000 1.039 633 T CA 1.306 63.332 62.100 -0.124 0.000 1.142 633 T CB -0.279 68.445 68.868 -0.241 0.000 0.866 633 T HN 0.451 nan 8.240 nan 0.000 0.444 634 A N 1.465 124.079 122.820 -0.342 0.000 1.877 634 A HA -0.104 4.169 4.320 -0.078 0.000 0.216 634 A C 2.629 180.006 177.584 -0.345 0.000 1.186 634 A CA 2.012 53.730 52.037 -0.531 0.000 0.620 634 A CB -0.987 17.450 19.000 -0.939 0.000 0.822 634 A HN 0.436 nan 8.150 nan 0.000 0.443 635 S N 0.023 115.566 115.700 -0.262 0.000 2.353 635 S HA -0.163 4.260 4.470 -0.078 0.000 0.222 635 S C 1.859 176.522 174.600 0.105 0.000 1.035 635 S CA 1.670 59.763 58.200 -0.178 0.000 1.025 635 S CB -0.569 62.324 63.200 -0.513 0.000 0.902 635 S HN 0.495 nan 8.310 nan 0.000 0.440 636 L N 1.089 122.382 121.223 0.118 0.000 2.042 636 L HA -0.170 4.123 4.340 -0.078 0.000 0.210 636 L C 2.789 179.824 176.870 0.276 0.000 1.076 636 L CA 1.221 56.263 54.840 0.336 0.000 0.749 636 L CB -0.708 41.515 42.059 0.273 0.000 0.893 636 L HN 0.338 nan 8.230 nan 0.000 0.432 637 A N -0.401 122.499 122.820 0.134 0.000 1.902 637 A HA -0.156 4.117 4.320 -0.078 0.000 0.217 637 A C 2.336 180.007 177.584 0.146 0.000 1.181 637 A CA 1.829 53.942 52.037 0.127 0.000 0.623 637 A CB -0.839 18.190 19.000 0.048 0.000 0.818 637 A HN 0.196 nan 8.150 nan 0.000 0.443 638 V N -0.240 119.747 119.914 0.122 0.000 2.343 638 V HA -0.246 3.827 4.120 -0.078 0.000 0.247 638 V C 3.023 179.193 176.094 0.125 0.000 1.051 638 V CA 1.980 64.364 62.300 0.139 0.000 1.036 638 V CB -1.137 30.777 31.823 0.152 0.000 0.654 638 V HN 0.622 nan 8.190 nan 0.000 0.451 639 A N -0.633 122.283 122.820 0.159 0.000 1.929 639 A HA -0.197 4.076 4.320 -0.078 0.000 0.216 639 A C 2.153 179.832 177.584 0.159 0.000 1.176 639 A CA 1.589 53.641 52.037 0.025 0.000 0.628 639 A CB -0.417 18.462 19.000 -0.201 0.000 0.816 639 A HN 0.602 nan 8.150 nan 0.000 0.444 640 E N -0.133 120.232 120.200 0.275 0.000 2.038 640 E HA -0.186 4.117 4.350 -0.078 0.000 0.195 640 E C 2.328 179.027 176.600 0.166 0.000 1.000 640 E CA 1.213 57.788 56.400 0.293 0.000 0.803 640 E CB -0.298 29.605 29.700 0.337 0.000 0.750 640 E HN 0.616 nan 8.360 nan 0.000 0.448 641 A N 0.499 123.403 122.820 0.139 0.000 1.898 641 A HA -0.175 4.097 4.320 -0.078 0.000 0.216 641 A C 2.239 179.849 177.584 0.044 0.000 1.181 641 A CA 1.819 53.913 52.037 0.095 0.000 0.620 641 A CB -0.452 18.611 19.000 0.105 0.000 0.819 641 A HN 0.214 nan 8.150 nan 0.000 0.442 642 S N -1.507 114.211 115.700 0.030 0.000 2.388 642 S HA 0.154 4.577 4.470 -0.078 0.000 0.223 642 S C 1.352 175.928 174.600 -0.041 0.000 1.034 642 S CA 1.137 59.331 58.200 -0.009 0.000 0.963 642 S CB -0.144 63.039 63.200 -0.028 0.000 0.827 642 S HN 0.420 nan 8.310 nan 0.000 0.481 643 L N -0.081 121.114 121.223 -0.046 0.000 3.217 643 L HA 0.466 4.759 4.340 -0.078 0.000 0.288 643 L C 0.266 177.076 176.870 -0.099 0.000 1.202 643 L CA -0.236 54.566 54.840 -0.063 0.000 1.027 643 L CB 0.246 42.259 42.059 -0.076 0.000 1.427 643 L HN 0.060 nan 8.230 nan 0.000 0.600 644 R N 0.472 120.860 120.500 -0.187 0.000 3.333 644 R HA -0.225 4.068 4.340 -0.078 0.000 0.256 644 R C -0.098 176.088 176.300 -0.189 0.000 1.010 644 R CA 0.324 56.052 56.100 -0.619 0.000 0.680 644 R CB -1.913 27.761 30.300 -1.044 0.000 1.102 644 R HN 0.226 nan 8.270 nan 0.000 0.440 645 F N 1.138 121.082 119.950 -0.011 0.000 2.443 645 F HA 0.132 4.614 4.527 -0.076 0.000 0.353 645 F C 0.629 176.597 175.800 0.281 0.000 1.101 645 F CA 0.158 58.211 58.000 0.089 0.000 1.226 645 F CB 0.617 39.610 39.000 -0.011 0.000 1.140 645 F HN 0.058 nan 8.300 nan 0.000 0.557 646 E N 4.726 124.613 120.200 -0.523 0.000 2.210 646 E HA 0.083 4.386 4.350 -0.078 0.000 0.266 646 E C 0.154 176.105 176.600 -1.082 0.000 0.883 646 E CA -0.692 55.398 56.400 -0.517 0.000 0.761 646 E CB 1.391 31.060 29.700 -0.052 0.000 1.156 646 E HN 0.699 nan 8.360 nan 0.000 0.412 647 H N 4.127 122.698 119.070 -0.832 0.000 2.333 647 H HA 0.009 4.517 4.556 -0.080 0.000 0.302 647 H C 0.492 175.713 175.328 -0.178 0.000 1.075 647 H CA 1.996 57.799 56.048 -0.408 0.000 1.348 647 H CB 0.383 30.148 29.762 0.005 0.000 1.393 647 H HN 0.642 nan 8.280 nan 0.000 0.509 648 R N -0.519 120.035 120.500 0.090 0.000 3.977 648 R HA -0.195 4.098 4.340 -0.078 0.000 0.428 648 R C -0.505 175.861 176.300 0.111 0.000 1.079 648 R CA 1.177 57.443 56.100 0.277 0.000 1.269 648 R CB -1.508 28.981 30.300 0.315 0.000 1.856 648 R HN 0.353 nan 8.270 nan 0.000 0.551 649 D N -0.287 119.899 120.400 -0.357 0.000 3.404 649 D HA 0.094 4.687 4.640 -0.078 0.000 0.329 649 D C -0.950 174.717 176.300 -1.054 0.000 1.421 649 D CA -0.346 53.266 54.000 -0.648 0.000 0.742 649 D CB 0.364 41.125 40.800 -0.064 0.000 1.290 649 D HN 0.018 nan 8.370 nan 0.000 0.600 650 L N 2.903 122.983 121.223 -1.906 0.000 2.727 650 L HA 0.272 4.565 4.340 -0.078 0.000 0.237 650 L C 0.017 176.504 176.870 -0.638 0.000 1.370 650 L CA -0.236 53.904 54.840 -1.167 0.000 1.248 650 L CB -1.593 39.933 42.059 -0.887 0.000 1.556 650 L HN 0.244 nan 8.230 nan 0.000 0.420 651 H N -1.465 117.276 119.070 -0.548 0.000 2.822 651 H HA 0.026 4.535 4.556 -0.078 0.000 0.373 651 H C 0.830 176.351 175.328 0.321 0.000 1.223 651 H CA 0.130 56.162 56.048 -0.027 0.000 1.436 651 H CB -0.014 29.740 29.762 -0.013 0.000 1.439 651 H HN 0.447 nan 8.280 nan 0.000 0.618 652 W N 1.306 122.888 121.300 0.470 0.000 2.825 652 W HA 0.196 4.810 4.660 -0.077 0.000 0.243 652 W C 1.329 177.951 176.519 0.173 0.000 1.293 652 W CA 0.047 57.536 57.345 0.239 0.000 1.403 652 W CB -1.476 28.087 29.460 0.171 0.000 1.134 652 W HN 0.699 nan 8.180 nan 0.000 0.666 653 G N 1.574 110.679 108.800 0.507 0.000 2.509 653 G HA2 -0.271 3.642 3.960 -0.078 0.000 0.218 653 G HA3 -0.271 3.642 3.960 -0.078 0.000 0.218 653 G C 1.226 176.135 174.900 0.015 0.000 1.124 653 G CA 0.630 45.872 45.100 0.236 0.000 0.776 653 G HN 0.220 nan 8.290 nan 0.000 0.547 654 N N -0.158 118.448 118.700 -0.156 0.000 2.214 654 N HA 0.139 4.832 4.740 -0.078 0.000 0.214 654 N C -0.531 174.860 175.510 -0.198 0.000 1.132 654 N CA 0.055 52.938 53.050 -0.279 0.000 0.856 654 N CB 1.564 39.751 38.487 -0.501 0.000 1.020 654 N HN 0.039 nan 8.380 nan 0.000 0.509 655 V N 2.305 122.154 119.914 -0.108 0.000 2.350 655 V HA 0.397 4.470 4.120 -0.078 0.000 0.285 655 V C -0.054 175.984 176.094 -0.094 0.000 1.014 655 V CA -0.642 61.606 62.300 -0.087 0.000 0.831 655 V CB 1.785 33.603 31.823 -0.008 0.000 1.000 655 V HN 0.006 nan 8.190 nan 0.000 0.433 656 L N 6.031 127.176 121.223 -0.130 0.000 2.309 656 L HA 0.639 4.932 4.340 -0.078 0.000 0.282 656 L C -0.636 176.160 176.870 -0.124 0.000 1.036 656 L CA -0.571 54.178 54.840 -0.151 0.000 0.806 656 L CB 1.681 43.609 42.059 -0.219 0.000 1.220 656 L HN 0.396 nan 8.230 nan 0.000 0.429 657 L N 3.489 124.647 121.223 -0.108 0.000 2.333 657 L HA 0.585 4.878 4.340 -0.078 0.000 0.280 657 L C -0.442 176.388 176.870 -0.068 0.000 1.004 657 L CA -0.539 54.258 54.840 -0.072 0.000 0.820 657 L CB 1.909 43.942 42.059 -0.042 0.000 1.247 657 L HN 0.549 nan 8.230 nan 0.000 0.416 658 K N 2.876 123.248 120.400 -0.047 0.000 2.427 658 K HA 0.412 4.685 4.320 -0.078 0.000 0.252 658 K C -0.908 175.698 176.600 0.010 0.000 0.931 658 K CA -0.835 55.444 56.287 -0.013 0.000 0.793 658 K CB 2.062 34.548 32.500 -0.024 0.000 1.211 658 K HN 0.421 nan 8.250 nan 0.000 0.426 659 K N 1.500 121.918 120.400 0.031 0.000 2.448 659 K HA 0.042 4.314 4.320 -0.078 0.000 0.278 659 K C -0.202 176.416 176.600 0.030 0.000 1.009 659 K CA 0.455 56.759 56.287 0.029 0.000 0.995 659 K CB 1.097 33.618 32.500 0.035 0.000 0.917 659 K HN 0.491 nan 8.250 nan 0.000 0.481 660 T N -0.246 114.322 114.554 0.024 0.000 2.900 660 T HA 0.151 4.454 4.350 -0.078 0.000 0.295 660 T C 0.790 175.504 174.700 0.024 0.000 1.044 660 T CA -0.750 61.365 62.100 0.026 0.000 0.995 660 T CB 1.246 70.127 68.868 0.022 0.000 1.072 660 T HN 0.549 nan 8.240 nan 0.000 0.473 661 S N 3.511 119.227 115.700 0.027 0.000 2.558 661 S HA 0.255 4.678 4.470 -0.078 0.000 0.217 661 S C 0.794 175.409 174.600 0.025 0.000 0.975 661 S CA -0.266 57.949 58.200 0.024 0.000 0.912 661 S CB -0.564 62.651 63.200 0.024 0.000 0.776 661 S HN 0.638 nan 8.310 nan 0.000 0.526 662 L N 1.784 123.024 121.223 0.029 0.000 2.453 662 L HA 0.244 4.537 4.340 -0.078 0.000 0.272 662 L C 1.416 178.300 176.870 0.023 0.000 1.182 662 L CA -0.222 54.639 54.840 0.034 0.000 0.858 662 L CB 0.509 42.597 42.059 0.048 0.000 1.120 662 L HN 0.150 nan 8.230 nan 0.000 0.474 663 K N 1.883 122.296 120.400 0.021 0.000 2.137 663 K HA 0.092 4.365 4.320 -0.078 0.000 0.202 663 K C 0.033 176.625 176.600 -0.013 0.000 1.052 663 K CA 0.916 57.207 56.287 0.007 0.000 0.961 663 K CB 0.285 32.790 32.500 0.008 0.000 0.741 663 K HN 0.472 nan 8.250 nan 0.000 0.452 664 K N 1.087 121.476 120.400 -0.018 0.000 2.378 664 K HA 0.397 4.670 4.320 -0.078 0.000 0.252 664 K C -1.013 175.539 176.600 -0.080 0.000 0.931 664 K CA -0.466 55.769 56.287 -0.087 0.000 0.794 664 K CB 2.290 34.703 32.500 -0.146 0.000 1.181 664 K HN -0.101 nan 8.250 nan 0.000 0.425 665 L N 2.845 123.999 121.223 -0.115 0.000 2.325 665 L HA 0.439 4.732 4.340 -0.078 0.000 0.278 665 L C -0.031 176.769 176.870 -0.117 0.000 1.023 665 L CA -0.935 53.884 54.840 -0.034 0.000 0.811 665 L CB 1.079 43.127 42.059 -0.018 0.000 1.249 665 L HN 0.463 nan 8.230 nan 0.000 0.431 666 H N 2.278 121.361 119.070 0.022 0.000 2.457 666 H HA 0.445 4.954 4.556 -0.078 0.000 0.335 666 H C -1.277 174.105 175.328 0.089 0.000 1.115 666 H CA -0.367 55.681 56.048 0.001 0.000 1.219 666 H CB 2.054 31.800 29.762 -0.026 0.000 1.471 666 H HN 0.553 nan 8.280 nan 0.000 0.491 667 Y N -0.819 119.516 120.300 0.059 0.000 2.609 667 Y HA 0.555 5.057 4.550 -0.080 0.000 0.342 667 Y C -1.118 174.813 175.900 0.052 0.000 1.058 667 Y CA -1.021 57.107 58.100 0.046 0.000 1.055 667 Y CB 1.362 39.827 38.460 0.009 0.000 1.292 667 Y HN 0.311 nan 8.280 nan 0.000 0.476 668 T N 3.811 118.430 114.554 0.107 0.000 2.841 668 T HA 0.511 4.814 4.350 -0.078 0.000 0.285 668 T C -1.750 173.053 174.700 0.172 0.000 0.991 668 T CA -0.399 61.721 62.100 0.035 0.000 0.966 668 T CB 1.357 70.244 68.868 0.031 0.000 0.962 668 T HN 0.707 nan 8.240 nan 0.000 0.438 669 L N 4.350 125.666 121.223 0.154 0.000 2.342 669 L HA 0.522 4.815 4.340 -0.078 0.000 0.276 669 L C -0.095 176.845 176.870 0.116 0.000 0.997 669 L CA -0.012 54.947 54.840 0.198 0.000 0.838 669 L CB 0.421 42.667 42.059 0.312 0.000 1.224 669 L HN 0.617 nan 8.230 nan 0.000 0.416 670 N N 4.445 123.201 118.700 0.094 0.000 2.725 670 N HA -0.213 4.480 4.740 -0.078 0.000 0.251 670 N C 1.011 176.551 175.510 0.050 0.000 1.031 670 N CA 1.290 54.380 53.050 0.067 0.000 0.720 670 N CB -1.044 37.487 38.487 0.072 0.000 0.930 670 N HN 1.217 nan 8.380 nan 0.000 0.543 671 G N -0.946 107.878 108.800 0.041 0.000 2.184 671 G HA2 -0.369 3.544 3.960 -0.078 0.000 0.264 671 G HA3 -0.369 3.544 3.960 -0.078 0.000 0.264 671 G C 0.020 174.928 174.900 0.013 0.000 0.975 671 G CA 0.852 45.967 45.100 0.025 0.000 0.642 671 G HN 0.621 nan 8.290 nan 0.000 0.536 672 K N 1.196 121.605 120.400 0.014 0.000 2.263 672 K HA 0.559 4.832 4.320 -0.078 0.000 0.272 672 K C -0.249 176.307 176.600 -0.073 0.000 1.033 672 K CA -0.317 55.963 56.287 -0.012 0.000 0.884 672 K CB 0.671 33.176 32.500 0.009 0.000 1.107 672 K HN 0.099 nan 8.250 nan 0.000 0.460 673 S N 1.678 117.322 115.700 -0.094 0.000 2.525 673 S HA 0.375 4.798 4.470 -0.078 0.000 0.278 673 S C -0.719 173.729 174.600 -0.254 0.000 1.234 673 S CA -0.555 57.542 58.200 -0.172 0.000 1.058 673 S CB 1.539 64.700 63.200 -0.064 0.000 0.983 673 S HN 0.606 nan 8.310 nan 0.000 0.495 674 S N 0.920 116.309 115.700 -0.519 0.000 2.697 674 S HA 0.847 5.270 4.470 -0.078 0.000 0.289 674 S C -0.315 173.991 174.600 -0.490 0.000 1.149 674 S CA -0.958 56.957 58.200 -0.476 0.000 0.850 674 S CB 1.979 64.860 63.200 -0.533 0.000 1.151 674 S HN 0.840 nan 8.310 nan 0.000 0.491 675 T N -1.269 113.097 114.554 -0.312 0.000 2.901 675 T HA 0.833 5.136 4.350 -0.078 0.000 0.293 675 T C -1.126 173.468 174.700 -0.176 0.000 1.084 675 T CA -0.688 61.222 62.100 -0.316 0.000 1.008 675 T CB 0.823 69.423 68.868 -0.447 0.000 1.170 675 T HN 0.480 nan 8.240 nan 0.000 0.509 676 I N 1.443 121.891 120.570 -0.202 0.000 2.534 676 I HA 0.384 4.507 4.170 -0.078 0.000 0.288 676 I C -2.751 173.265 176.117 -0.168 0.000 1.077 676 I CA -2.799 58.340 61.300 -0.269 0.000 1.051 676 I CB 2.844 40.598 38.000 -0.410 0.000 1.234 676 I HN 0.426 nan 8.210 nan 0.000 0.425 677 P HA 0.005 nan 4.420 nan 0.000 0.263 677 P C 0.719 177.990 177.300 -0.049 0.000 1.195 677 P CA 0.121 63.188 63.100 -0.055 0.000 0.762 677 P CB 0.710 32.401 31.700 -0.016 0.000 0.799 678 S N 2.071 117.749 115.700 -0.037 0.000 2.436 678 S HA -0.116 4.307 4.470 -0.078 0.000 0.228 678 S C 0.919 175.514 174.600 -0.007 0.000 1.014 678 S CA 0.575 58.760 58.200 -0.025 0.000 0.950 678 S CB -1.185 62.007 63.200 -0.014 0.000 0.784 678 S HN 0.545 nan 8.310 nan 0.000 0.504 679 C N 1.559 120.859 119.300 -0.001 0.000 4.274 679 C HA -0.022 4.391 4.460 -0.078 0.000 0.297 679 C C 1.770 176.768 174.990 0.014 0.000 1.446 679 C CA 0.489 59.513 59.018 0.010 0.000 2.016 679 C CB -2.725 25.026 27.740 0.017 0.000 1.273 679 C HN 1.555 nan 8.230 nan 0.000 0.782 680 G N -1.542 107.265 108.800 0.010 0.000 2.179 680 G HA2 -0.265 3.648 3.960 -0.078 0.000 0.260 680 G HA3 -0.265 3.648 3.960 -0.078 0.000 0.260 680 G C -0.170 174.738 174.900 0.013 0.000 0.977 680 G CA 0.459 45.568 45.100 0.014 0.000 0.641 680 G HN 0.779 nan 8.290 nan 0.000 0.533 681 L N -0.201 121.027 121.223 0.008 0.000 2.381 681 L HA 0.673 4.966 4.340 -0.078 0.000 0.268 681 L C -0.083 176.780 176.870 -0.010 0.000 0.997 681 L CA -1.133 53.709 54.840 0.002 0.000 0.818 681 L CB 2.130 44.191 42.059 0.003 0.000 1.310 681 L HN 0.108 nan 8.230 nan 0.000 0.416 682 Q N 2.048 121.839 119.800 -0.015 0.000 2.314 682 Q HA 0.454 4.747 4.340 -0.078 0.000 0.259 682 Q C -1.295 174.674 176.000 -0.052 0.000 0.951 682 Q CA -0.394 55.392 55.803 -0.029 0.000 0.909 682 Q CB 1.731 30.459 28.738 -0.016 0.000 1.236 682 Q HN 0.405 nan 8.270 nan 0.000 0.444 683 V N 3.619 123.492 119.914 -0.069 0.000 2.465 683 V HA 0.504 4.577 4.120 -0.078 0.000 0.279 683 V C -0.314 175.703 176.094 -0.128 0.000 1.045 683 V CA -0.411 61.833 62.300 -0.094 0.000 0.938 683 V CB 1.549 33.315 31.823 -0.095 0.000 0.986 683 V HN 0.832 nan 8.190 nan 0.000 0.467 684 S N 5.124 120.741 115.700 -0.139 0.000 2.605 684 S HA 0.614 5.036 4.470 -0.078 0.000 0.308 684 S C -0.422 174.080 174.600 -0.164 0.000 1.113 684 S CA -0.401 57.707 58.200 -0.152 0.000 1.049 684 S CB 1.178 64.304 63.200 -0.123 0.000 1.001 684 S HN 0.532 nan 8.310 nan 0.000 0.480 685 I N 5.001 125.454 120.570 -0.196 0.000 2.371 685 I HA 0.392 4.515 4.170 -0.078 0.000 0.290 685 I C 0.195 176.363 176.117 0.085 0.000 1.028 685 I CA -0.287 60.953 61.300 -0.099 0.000 1.345 685 I CB 0.441 38.351 38.000 -0.150 0.000 1.407 685 I HN 0.595 nan 8.210 nan 0.000 0.501 686 I N 2.096 122.618 120.570 -0.080 0.000 3.170 686 I HA 0.691 4.814 4.170 -0.078 0.000 0.312 686 I C -0.774 175.064 176.117 -0.466 0.000 1.085 686 I CA -0.843 60.229 61.300 -0.380 0.000 0.999 686 I CB 1.839 39.558 38.000 -0.469 0.000 1.233 686 I HN 0.504 nan 8.210 nan 0.000 0.467 687 D N 1.510 121.327 120.400 -0.972 0.000 4.520 687 D HA -0.198 4.395 4.640 -0.078 0.000 0.245 687 D C -1.304 174.658 176.300 -0.563 0.000 1.068 687 D CA 0.582 54.163 54.000 -0.698 0.000 1.211 687 D CB -0.762 39.801 40.800 -0.396 0.000 0.818 687 D HN 0.623 nan 8.370 nan 0.000 0.392 688 Y N 1.406 121.609 120.300 -0.161 0.000 2.708 688 Y HA 0.272 4.774 4.550 -0.081 0.000 0.287 688 Y C 2.226 178.042 175.900 -0.140 0.000 1.145 688 Y CA 0.022 58.014 58.100 -0.180 0.000 1.249 688 Y CB -0.039 38.395 38.460 -0.042 0.000 1.152 688 Y HN 0.208 nan 8.280 nan 0.000 0.532 689 T N 0.014 114.518 114.554 -0.084 0.000 2.759 689 T HA -0.138 4.165 4.350 -0.078 0.000 0.269 689 T C 1.551 176.227 174.700 -0.041 0.000 1.042 689 T CA 1.477 63.538 62.100 -0.066 0.000 1.140 689 T CB -0.094 68.722 68.868 -0.086 0.000 0.864 689 T HN 0.378 nan 8.240 nan 0.000 0.455 690 L N 0.529 121.722 121.223 -0.050 0.000 2.766 690 L HA 0.262 4.555 4.340 -0.078 0.000 0.242 690 L C 0.696 177.582 176.870 0.026 0.000 1.136 690 L CA -0.267 54.565 54.840 -0.014 0.000 0.933 690 L CB 0.251 42.312 42.059 0.003 0.000 1.241 690 L HN 0.053 nan 8.230 nan 0.000 0.522 691 S N 0.727 116.420 115.700 -0.013 0.000 2.596 691 S HA 0.311 4.734 4.470 -0.078 0.000 0.260 691 S C 0.171 174.820 174.600 0.082 0.000 1.336 691 S CA -0.186 57.990 58.200 -0.040 0.000 0.993 691 S CB 1.050 64.267 63.200 0.028 0.000 0.923 691 S HN 0.211 nan 8.310 nan 0.000 0.567 692 R N 0.752 121.268 120.500 0.026 0.000 2.604 692 R HA 0.586 4.878 4.340 -0.078 0.000 0.281 692 R C -2.045 174.329 176.300 0.124 0.000 1.020 692 R CA -0.591 55.599 56.100 0.149 0.000 0.899 692 R CB 0.960 31.366 30.300 0.177 0.000 1.205 692 R HN 0.587 nan 8.270 nan 0.000 0.450 693 L N -0.692 120.624 121.223 0.155 0.000 2.765 693 L HA 0.661 4.954 4.340 -0.078 0.000 0.263 693 L C -1.222 175.682 176.870 0.057 0.000 1.068 693 L CA -0.847 54.060 54.840 0.111 0.000 0.903 693 L CB 1.318 43.470 42.059 0.156 0.000 1.512 693 L HN 0.583 nan 8.230 nan 0.000 0.404 694 E N 0.264 120.459 120.200 -0.009 0.000 2.199 694 E HA 0.720 5.023 4.350 -0.078 0.000 0.269 694 E C -1.246 175.342 176.600 -0.019 0.000 0.899 694 E CA -0.806 55.585 56.400 -0.014 0.000 0.772 694 E CB 2.465 32.130 29.700 -0.059 0.000 1.155 694 E HN 0.557 nan 8.360 nan 0.000 0.408 695 R N 3.122 123.620 120.500 -0.003 0.000 2.510 695 R HA 0.130 4.423 4.340 -0.078 0.000 0.294 695 R C -1.198 175.101 176.300 -0.002 0.000 1.056 695 R CA -0.321 55.773 56.100 -0.010 0.000 0.918 695 R CB 0.590 30.886 30.300 -0.007 0.000 1.187 695 R HN 0.536 nan 8.270 nan 0.000 0.437 696 D N 3.680 124.075 120.400 -0.008 0.000 2.723 696 D HA -0.183 4.410 4.640 -0.078 0.000 0.236 696 D C 0.719 177.020 176.300 0.002 0.000 1.138 696 D CA 1.823 55.821 54.000 -0.003 0.000 0.676 696 D CB -1.106 39.694 40.800 0.000 0.000 1.069 696 D HN 1.108 nan 8.370 nan 0.000 0.430 697 G N -1.151 107.648 108.800 -0.001 0.000 2.184 697 G HA2 -0.313 3.600 3.960 -0.078 0.000 0.264 697 G HA3 -0.313 3.600 3.960 -0.078 0.000 0.264 697 G C 0.256 175.166 174.900 0.018 0.000 0.975 697 G CA 0.441 45.544 45.100 0.004 0.000 0.642 697 G HN 0.496 nan 8.290 nan 0.000 0.536 698 I N 1.209 121.794 120.570 0.026 0.000 2.377 698 I HA 0.433 4.555 4.170 -0.078 0.000 0.293 698 I C 0.638 176.797 176.117 0.071 0.000 0.987 698 I CA -1.183 60.147 61.300 0.050 0.000 1.185 698 I CB 1.637 39.665 38.000 0.047 0.000 1.341 698 I HN -0.123 nan 8.210 nan 0.000 0.455 699 V N 7.072 127.055 119.914 0.115 0.000 2.432 699 V HA 0.273 4.346 4.120 -0.078 0.000 0.271 699 V C 0.253 176.518 176.094 0.285 0.000 1.046 699 V CA -0.574 61.831 62.300 0.175 0.000 0.945 699 V CB 1.513 33.434 31.823 0.163 0.000 0.992 699 V HN 0.415 nan 8.190 nan 0.000 0.471 700 V N 7.339 127.403 119.914 0.250 0.000 2.384 700 V HA 0.724 4.797 4.120 -0.078 0.000 0.287 700 V C -0.384 175.911 176.094 0.334 0.000 1.020 700 V CA -0.351 62.075 62.300 0.210 0.000 0.850 700 V CB 0.798 32.684 31.823 0.105 0.000 0.987 700 V HN 0.857 nan 8.190 nan 0.000 0.436 701 F N 2.929 122.915 119.950 0.060 0.000 2.770 701 F HA 0.610 5.089 4.527 -0.079 0.000 0.313 701 F C -0.899 174.933 175.800 0.054 0.000 1.154 701 F CA -1.147 56.897 58.000 0.074 0.000 0.923 701 F CB 1.000 40.077 39.000 0.128 0.000 1.301 701 F HN 0.422 nan 8.300 nan 0.000 0.449 702 C N 2.801 122.151 119.300 0.082 0.000 2.281 702 C HA 0.432 4.845 4.460 -0.078 0.000 0.336 702 C C -0.325 174.673 174.990 0.013 0.000 1.217 702 C CA -0.344 58.631 59.018 -0.071 0.000 1.730 702 C CB -1.048 26.674 27.740 -0.029 0.000 2.338 702 C HN 0.721 nan 8.230 nan 0.000 0.521 703 D N 3.706 123.999 120.400 -0.178 0.000 2.336 703 D HA 0.195 4.788 4.640 -0.078 0.000 0.249 703 D C 0.825 177.098 176.300 -0.046 0.000 1.213 703 D CA -0.073 53.976 54.000 0.081 0.000 0.870 703 D CB 1.085 41.918 40.800 0.055 0.000 1.076 703 D HN 0.550 nan 8.370 nan 0.000 0.483 704 V N 1.653 121.421 119.914 -0.244 0.000 3.121 704 V HA 0.116 4.189 4.120 -0.078 0.000 0.344 704 V C 1.604 177.630 176.094 -0.113 0.000 1.390 704 V CA 0.354 62.461 62.300 -0.322 0.000 1.177 704 V CB -0.466 30.999 31.823 -0.597 0.000 1.163 704 V HN 0.455 nan 8.190 nan 0.000 0.484 705 S N 0.611 116.362 115.700 0.085 0.000 2.442 705 S HA -0.054 4.369 4.470 -0.078 0.000 0.236 705 S C 1.548 176.273 174.600 0.210 0.000 1.007 705 S CA 1.452 59.835 58.200 0.305 0.000 0.965 705 S CB -0.369 63.044 63.200 0.356 0.000 0.773 705 S HN 0.512 nan 8.310 nan 0.000 0.504 706 M N 1.218 120.904 119.600 0.144 0.000 2.333 706 M HA 0.352 4.785 4.480 -0.078 0.000 0.257 706 M C 0.003 176.375 176.300 0.120 0.000 1.078 706 M CA -0.201 55.171 55.300 0.120 0.000 1.005 706 M CB -0.630 32.019 32.600 0.080 0.000 1.444 706 M HN 0.212 nan 8.290 nan 0.000 0.496 707 D N 2.766 123.246 120.400 0.132 0.000 2.383 707 D HA 0.032 4.625 4.640 -0.078 0.000 0.252 707 D C 0.905 177.327 176.300 0.203 0.000 1.166 707 D CA 0.440 54.486 54.000 0.077 0.000 0.879 707 D CB 1.497 42.256 40.800 -0.068 0.000 1.164 707 D HN 0.441 nan 8.370 nan 0.000 0.462 708 E N 2.572 122.849 120.200 0.128 0.000 2.132 708 E HA -0.074 4.229 4.350 -0.078 0.000 0.193 708 E C 0.661 177.329 176.600 0.113 0.000 0.951 708 E CA -0.073 56.439 56.400 0.186 0.000 0.843 708 E CB -0.010 29.759 29.700 0.115 0.000 0.807 708 E HN 0.288 nan 8.360 nan 0.000 0.467 709 D N 1.430 121.826 120.400 -0.007 0.000 2.182 709 D HA -0.138 4.454 4.640 -0.078 0.000 0.201 709 D C 1.968 178.162 176.300 -0.176 0.000 0.986 709 D CA 0.596 54.556 54.000 -0.066 0.000 0.847 709 D CB -0.217 40.537 40.800 -0.077 0.000 0.942 709 D HN 0.087 nan 8.370 nan 0.000 0.467 710 L N -0.250 120.740 121.223 -0.387 0.000 2.127 710 L HA -0.151 4.142 4.340 -0.078 0.000 0.211 710 L C 1.238 177.696 176.870 -0.687 0.000 1.089 710 L CA 1.536 55.925 54.840 -0.751 0.000 0.757 710 L CB -0.395 40.946 42.059 -1.197 0.000 0.899 710 L HN -0.076 nan 8.230 nan 0.000 0.434 711 F N -1.752 118.230 119.950 0.053 0.000 2.664 711 F HA 0.214 4.694 4.527 -0.078 0.000 0.303 711 F C 1.609 177.484 175.800 0.124 0.000 1.092 711 F CA 0.522 58.608 58.000 0.143 0.000 1.305 711 F CB -0.754 38.329 39.000 0.139 0.000 1.054 711 F HN 0.157 nan 8.300 nan 0.000 0.565 712 T N -2.894 111.750 114.554 0.151 0.000 3.200 712 T HA 0.409 4.712 4.350 -0.078 0.000 0.284 712 T C 0.921 175.624 174.700 0.005 0.000 1.009 712 T CA -0.194 61.964 62.100 0.096 0.000 0.907 712 T CB -0.218 68.689 68.868 0.065 0.000 1.120 712 T HN 0.097 nan 8.240 nan 0.000 0.534 713 G N 1.650 110.439 108.800 -0.018 0.000 2.594 713 G HA2 0.502 4.415 3.960 -0.078 0.000 0.243 713 G HA3 0.502 4.415 3.960 -0.078 0.000 0.243 713 G C -0.595 174.195 174.900 -0.182 0.000 1.229 713 G CA -0.203 44.704 45.100 -0.322 0.000 0.843 713 G HN 0.660 nan 8.290 nan 0.000 0.578 714 D N -2.938 117.240 120.400 -0.370 0.000 2.664 714 D HA 0.557 5.150 4.640 -0.078 0.000 0.292 714 D C 0.639 176.961 176.300 0.036 0.000 1.214 714 D CA 0.050 54.030 54.000 -0.033 0.000 0.932 714 D CB 0.786 41.592 40.800 0.010 0.000 1.420 714 D HN 1.439 nan 8.370 nan 0.000 0.471 715 G N -0.871 108.031 108.800 0.170 0.000 2.194 715 G HA2 -0.079 3.834 3.960 -0.078 0.000 0.236 715 G HA3 -0.079 3.834 3.960 -0.078 0.000 0.236 715 G C -0.381 174.690 174.900 0.284 0.000 0.987 715 G CA 0.327 45.543 45.100 0.193 0.000 0.635 715 G HN 0.840 nan 8.290 nan 0.000 0.520 716 D N -2.239 118.411 120.400 0.417 0.000 2.803 716 D HA 0.309 4.902 4.640 -0.078 0.000 0.218 716 D C 0.572 177.057 176.300 0.308 0.000 1.245 716 D CA -0.645 53.548 54.000 0.323 0.000 0.821 716 D CB 0.713 41.685 40.800 0.287 0.000 1.626 716 D HN -0.082 nan 8.370 nan 0.000 0.487 717 Y N 2.572 122.927 120.300 0.092 0.000 2.315 717 Y HA -0.183 4.320 4.550 -0.078 0.000 0.288 717 Y C 2.227 178.106 175.900 -0.036 0.000 1.154 717 Y CA 2.453 60.593 58.100 0.068 0.000 1.229 717 Y CB -0.065 38.435 38.460 0.068 0.000 0.980 717 Y HN 0.581 nan 8.280 nan 0.000 0.540 718 Q N -0.708 118.991 119.800 -0.170 0.000 2.118 718 Q HA -0.268 4.025 4.340 -0.078 0.000 0.211 718 Q C 1.815 177.331 176.000 -0.807 0.000 0.998 718 Q CA 2.563 57.922 55.803 -0.740 0.000 0.872 718 Q CB -0.483 27.792 28.738 -0.772 0.000 0.925 718 Q HN 0.498 nan 8.270 nan 0.000 0.414 719 F N 0.831 120.743 119.950 -0.063 0.000 2.407 719 F HA -0.075 4.405 4.527 -0.078 0.000 0.299 719 F C 1.899 177.729 175.800 0.049 0.000 1.097 719 F CA 0.798 58.864 58.000 0.109 0.000 1.422 719 F CB -0.193 38.914 39.000 0.178 0.000 1.067 719 F HN 0.118 nan 8.300 nan 0.000 0.539 720 D N 0.368 120.801 120.400 0.055 0.000 2.144 720 D HA -0.122 4.471 4.640 -0.078 0.000 0.200 720 D C 2.464 178.637 176.300 -0.213 0.000 0.978 720 D CA 0.980 54.980 54.000 -0.000 0.000 0.833 720 D CB -0.129 40.724 40.800 0.088 0.000 0.961 720 D HN 0.132 nan 8.370 nan 0.000 0.470 721 I N 0.618 120.813 120.570 -0.625 0.000 2.226 721 I HA -0.255 3.868 4.170 -0.078 0.000 0.245 721 I C 2.181 178.044 176.117 -0.424 0.000 1.100 721 I CA 1.009 61.791 61.300 -0.863 0.000 1.374 721 I CB -1.381 35.515 38.000 -1.841 0.000 1.057 721 I HN 0.036 nan 8.210 nan 0.000 0.413 722 Y N 1.517 121.812 120.300 -0.009 0.000 2.165 722 Y HA -0.198 4.304 4.550 -0.079 0.000 0.286 722 Y C 2.842 179.037 175.900 0.490 0.000 1.155 722 Y CA 1.263 59.546 58.100 0.305 0.000 1.164 722 Y CB -1.009 37.584 38.460 0.221 0.000 0.978 722 Y HN 0.154 nan 8.280 nan 0.000 0.513 723 R N -0.155 120.632 120.500 0.479 0.000 2.075 723 R HA -0.106 4.187 4.340 -0.078 0.000 0.232 723 R C 2.249 178.634 176.300 0.142 0.000 1.126 723 R CA 1.418 57.712 56.100 0.324 0.000 0.963 723 R CB -0.683 29.759 30.300 0.237 0.000 0.858 723 R HN 0.334 nan 8.270 nan 0.000 0.435 724 L N 0.299 121.556 121.223 0.057 0.000 2.046 724 L HA -0.181 4.112 4.340 -0.078 0.000 0.208 724 L C 2.597 179.459 176.870 -0.012 0.000 1.077 724 L CA 1.340 56.172 54.840 -0.013 0.000 0.747 724 L CB -0.333 41.666 42.059 -0.100 0.000 0.896 724 L HN 0.247 nan 8.230 nan 0.000 0.432 725 M N -0.485 119.134 119.600 0.032 0.000 2.117 725 M HA -0.262 4.171 4.480 -0.078 0.000 0.262 725 M C 2.392 178.627 176.300 -0.108 0.000 1.065 725 M CA 1.764 57.090 55.300 0.044 0.000 1.114 725 M CB -0.368 32.417 32.600 0.308 0.000 1.361 725 M HN 0.124 nan 8.290 nan 0.000 0.408 726 K N 0.783 121.211 120.400 0.046 0.000 2.057 726 K HA -0.213 4.060 4.320 -0.078 0.000 0.207 726 K C 2.056 178.512 176.600 -0.241 0.000 1.049 726 K CA 1.504 57.697 56.287 -0.157 0.000 0.931 726 K CB -0.076 32.323 32.500 -0.169 0.000 0.714 726 K HN 0.144 nan 8.250 nan 0.000 0.440 727 K N 0.784 121.102 120.400 -0.138 0.000 2.032 727 K HA -0.259 4.014 4.320 -0.078 0.000 0.209 727 K C 2.047 178.540 176.600 -0.179 0.000 1.048 727 K CA 2.107 58.316 56.287 -0.129 0.000 0.927 727 K CB -0.146 32.316 32.500 -0.065 0.000 0.712 727 K HN 0.103 nan 8.250 nan 0.000 0.441 728 E N 1.466 121.559 120.200 -0.179 0.000 2.110 728 E HA -0.197 4.106 4.350 -0.078 0.000 0.193 728 E C 1.128 177.451 176.600 -0.461 0.000 0.988 728 E CA 2.042 58.322 56.400 -0.200 0.000 0.804 728 E CB -0.210 29.456 29.700 -0.057 0.000 0.745 728 E HN 0.605 nan 8.360 nan 0.000 0.458 729 N N -0.497 117.800 118.700 -0.672 0.000 2.205 729 N HA 0.007 4.700 4.740 -0.078 0.000 0.201 729 N C -0.147 174.990 175.510 -0.621 0.000 1.128 729 N CA 0.539 52.966 53.050 -1.039 0.000 0.867 729 N CB -0.036 37.727 38.487 -1.207 0.000 0.996 729 N HN 0.091 nan 8.380 nan 0.000 0.503 730 N N 1.046 119.493 118.700 -0.421 0.000 2.735 730 N HA -0.289 4.404 4.740 -0.078 0.000 0.248 730 N C -0.440 174.913 175.510 -0.261 0.000 1.083 730 N CA 1.006 53.895 53.050 -0.268 0.000 0.703 730 N CB -1.731 36.645 38.487 -0.184 0.000 1.005 730 N HN 0.572 nan 8.380 nan 0.000 0.550 731 N N -1.481 116.995 118.700 -0.374 0.000 2.741 731 N HA -0.254 4.439 4.740 -0.078 0.000 0.251 731 N C -1.190 174.187 175.510 -0.221 0.000 1.112 731 N CA 1.567 54.468 53.050 -0.248 0.000 0.750 731 N CB -0.653 37.827 38.487 -0.012 0.000 1.119 731 N HN 0.610 nan 8.380 nan 0.000 0.561 732 R N -0.353 119.900 120.500 -0.412 0.000 2.346 732 R HA 0.197 4.490 4.340 -0.078 0.000 0.309 732 R C 0.085 176.173 176.300 -0.355 0.000 1.119 732 R CA -0.429 55.539 56.100 -0.220 0.000 1.112 732 R CB -0.119 30.102 30.300 -0.132 0.000 1.132 732 R HN 0.293 nan 8.270 nan 0.000 0.538 733 W N 0.952 122.219 121.300 -0.055 0.000 2.800 733 W HA 0.109 4.722 4.660 -0.079 0.000 0.249 733 W C 1.844 177.960 176.519 -0.672 0.000 1.294 733 W CA 0.346 57.615 57.345 -0.126 0.000 1.402 733 W CB 0.334 29.890 29.460 0.160 0.000 1.126 733 W HN 0.663 nan 8.180 nan 0.000 0.652 734 G N -0.016 108.352 108.800 -0.720 0.000 2.551 734 G HA2 -0.050 3.863 3.960 -0.078 0.000 0.216 734 G HA3 -0.050 3.863 3.960 -0.078 0.000 0.216 734 G C 0.489 175.166 174.900 -0.371 0.000 1.137 734 G CA -0.188 44.266 45.100 -1.076 0.000 0.798 734 G HN 0.157 nan 8.290 nan 0.000 0.536 735 E N -0.706 119.398 120.200 -0.160 0.000 2.425 735 E HA 0.135 4.438 4.350 -0.078 0.000 0.258 735 E C -1.077 175.596 176.600 0.121 0.000 1.151 735 E CA -0.476 55.932 56.400 0.014 0.000 0.958 735 E CB 0.725 30.503 29.700 0.129 0.000 0.968 735 E HN 0.184 nan 8.360 nan 0.000 0.451 736 Y N 2.120 122.367 120.300 -0.089 0.000 2.385 736 Y HA 0.128 4.630 4.550 -0.079 0.000 0.341 736 Y C -0.792 174.952 175.900 -0.260 0.000 0.965 736 Y CA -0.496 57.549 58.100 -0.091 0.000 1.180 736 Y CB 0.374 38.786 38.460 -0.081 0.000 1.139 736 Y HN 0.414 nan 8.280 nan 0.000 0.502 737 H N 8.650 127.547 119.070 -0.288 0.000 2.541 737 H HA 0.205 4.714 4.556 -0.079 0.000 0.246 737 H C -2.057 173.072 175.328 -0.332 0.000 1.341 737 H CA -1.720 54.140 56.048 -0.313 0.000 1.469 737 H CB 1.093 30.754 29.762 -0.169 0.000 1.472 737 H HN 0.572 nan 8.280 nan 0.000 0.503 738 P HA -0.175 nan 4.420 nan 0.000 0.234 738 P C 1.414 178.716 177.300 0.005 0.000 1.167 738 P CA 0.599 63.533 63.100 -0.276 0.000 0.763 738 P CB 0.073 31.560 31.700 -0.355 0.000 0.835 739 Y N 2.614 122.860 120.300 -0.090 0.000 2.298 739 Y HA -0.252 4.252 4.550 -0.078 0.000 0.287 739 Y C 2.478 178.377 175.900 -0.000 0.000 1.164 739 Y CA 1.825 59.909 58.100 -0.026 0.000 1.229 739 Y CB -0.909 37.530 38.460 -0.034 0.000 0.977 739 Y HN 0.080 nan 8.280 nan 0.000 0.538 740 S N -0.307 115.409 115.700 0.026 0.000 2.400 740 S HA -0.236 4.187 4.470 -0.078 0.000 0.232 740 S C 1.835 176.484 174.600 0.082 0.000 1.025 740 S CA 1.474 59.685 58.200 0.017 0.000 0.993 740 S CB -0.598 62.702 63.200 0.166 0.000 0.808 740 S HN 0.528 nan 8.310 nan 0.000 0.478 741 N N 1.682 120.446 118.700 0.107 0.000 2.188 741 N HA -0.001 4.692 4.740 -0.078 0.000 0.184 741 N C 1.811 177.370 175.510 0.081 0.000 1.018 741 N CA 1.360 54.513 53.050 0.170 0.000 0.858 741 N CB -0.809 37.785 38.487 0.178 0.000 0.989 741 N HN 0.383 nan 8.380 nan 0.000 0.426 742 V N 1.876 121.750 119.914 -0.067 0.000 2.343 742 V HA -0.168 3.905 4.120 -0.078 0.000 0.247 742 V C 2.439 178.370 176.094 -0.272 0.000 1.051 742 V CA 1.139 63.336 62.300 -0.172 0.000 1.036 742 V CB -0.568 31.094 31.823 -0.269 0.000 0.654 742 V HN 0.213 nan 8.190 nan 0.000 0.451 743 L N -1.724 119.230 121.223 -0.449 0.000 2.017 743 L HA -0.201 4.092 4.340 -0.078 0.000 0.208 743 L C 2.460 179.129 176.870 -0.336 0.000 1.073 743 L CA 2.137 56.698 54.840 -0.464 0.000 0.745 743 L CB -0.537 41.166 42.059 -0.594 0.000 0.894 743 L HN 0.367 nan 8.230 nan 0.000 0.432 744 W N -0.024 121.217 121.300 -0.098 0.000 2.358 744 W HA -0.173 4.441 4.660 -0.076 0.000 0.303 744 W C 2.434 179.009 176.519 0.093 0.000 1.208 744 W CA 0.570 57.896 57.345 -0.032 0.000 1.274 744 W CB -0.334 29.089 29.460 -0.062 0.000 1.138 744 W HN 0.030 nan 8.180 nan 0.000 0.515 745 L N -0.966 120.405 121.223 0.248 0.000 2.083 745 L HA -0.284 4.009 4.340 -0.078 0.000 0.209 745 L C 2.661 179.626 176.870 0.159 0.000 1.083 745 L CA 1.428 56.391 54.840 0.206 0.000 0.752 745 L CB -1.065 41.100 42.059 0.177 0.000 0.899 745 L HN 0.204 nan 8.230 nan 0.000 0.433 746 H N -0.661 118.392 119.070 -0.027 0.000 2.321 746 H HA -0.272 4.237 4.556 -0.078 0.000 0.300 746 H C 2.297 177.700 175.328 0.124 0.000 1.087 746 H CA 2.349 58.358 56.048 -0.064 0.000 1.319 746 H CB -0.107 29.554 29.762 -0.168 0.000 1.379 746 H HN 0.395 nan 8.280 nan 0.000 0.501 747 Y N 1.307 121.644 120.300 0.061 0.000 2.151 747 Y HA -0.235 4.268 4.550 -0.079 0.000 0.284 747 Y C 2.440 178.363 175.900 0.039 0.000 1.166 747 Y CA 1.688 59.817 58.100 0.048 0.000 1.163 747 Y CB -0.620 37.676 38.460 -0.273 0.000 0.974 747 Y HN 0.120 nan 8.280 nan 0.000 0.511 748 L N -0.592 120.610 121.223 -0.034 0.000 2.056 748 L HA -0.192 4.101 4.340 -0.078 0.000 0.207 748 L C 2.439 179.255 176.870 -0.090 0.000 1.078 748 L CA 1.721 56.495 54.840 -0.109 0.000 0.749 748 L CB -0.874 41.277 42.059 0.153 0.000 0.901 748 L HN 0.209 nan 8.230 nan 0.000 0.433 749 T N -1.054 113.509 114.554 0.015 0.000 2.720 749 T HA -0.270 4.033 4.350 -0.078 0.000 0.268 749 T C 1.480 176.152 174.700 -0.048 0.000 1.037 749 T CA 1.918 64.060 62.100 0.069 0.000 1.144 749 T CB -0.319 68.651 68.868 0.169 0.000 0.864 749 T HN 0.390 nan 8.240 nan 0.000 0.444 750 D N 0.622 120.955 120.400 -0.112 0.000 2.123 750 D HA -0.118 4.475 4.640 -0.078 0.000 0.196 750 D C 2.235 178.347 176.300 -0.314 0.000 0.992 750 D CA 0.964 54.822 54.000 -0.236 0.000 0.833 750 D CB 0.075 40.787 40.800 -0.147 0.000 0.954 750 D HN 0.054 nan 8.370 nan 0.000 0.455 751 K N -0.083 120.057 120.400 -0.432 0.000 2.063 751 K HA -0.116 4.157 4.320 -0.078 0.000 0.208 751 K C 2.147 178.613 176.600 -0.223 0.000 1.048 751 K CA 0.823 56.804 56.287 -0.511 0.000 0.928 751 K CB -0.380 31.625 32.500 -0.824 0.000 0.713 751 K HN 0.365 nan 8.250 nan 0.000 0.442 752 M N 0.496 120.036 119.600 -0.100 0.000 2.117 752 M HA -0.117 4.316 4.480 -0.078 0.000 0.262 752 M C 2.292 178.625 176.300 0.056 0.000 1.065 752 M CA 1.384 56.711 55.300 0.047 0.000 1.114 752 M CB -0.721 31.948 32.600 0.114 0.000 1.361 752 M HN 0.077 nan 8.290 nan 0.000 0.408 753 L N -0.896 120.297 121.223 -0.050 0.000 2.313 753 L HA -0.148 4.145 4.340 -0.078 0.000 0.214 753 L C 2.022 178.838 176.870 -0.090 0.000 1.119 753 L CA 0.951 55.743 54.840 -0.079 0.000 0.809 753 L CB -0.192 41.735 42.059 -0.221 0.000 0.933 753 L HN 0.308 nan 8.230 nan 0.000 0.449 754 K N -1.346 118.979 120.400 -0.125 0.000 2.474 754 K HA 0.152 4.425 4.320 -0.078 0.000 0.204 754 K C 0.942 177.493 176.600 -0.083 0.000 1.220 754 K CA 0.083 56.299 56.287 -0.118 0.000 0.966 754 K CB 0.786 33.186 32.500 -0.166 0.000 1.049 754 K HN 0.150 nan 8.250 nan 0.000 0.554 755 Q N 0.028 119.779 119.800 -0.081 0.000 2.086 755 Q HA 0.335 4.628 4.340 -0.078 0.000 0.220 755 Q C -0.563 175.477 176.000 0.067 0.000 0.792 755 Q CA -0.086 55.712 55.803 -0.007 0.000 1.062 755 Q CB 1.151 29.836 28.738 -0.088 0.000 1.198 755 Q HN 0.104 nan 8.270 nan 0.000 0.466 756 M N 0.887 120.474 119.600 -0.022 0.000 2.530 756 M HA 0.427 4.860 4.480 -0.078 0.000 0.307 756 M C -0.535 175.621 176.300 -0.239 0.000 1.161 756 M CA -0.621 54.588 55.300 -0.152 0.000 0.903 756 M CB 2.503 34.947 32.600 -0.261 0.000 1.711 756 M HN -0.056 nan 8.290 nan 0.000 0.451 757 T N -0.737 113.615 114.554 -0.336 0.000 2.876 757 T HA 0.749 5.052 4.350 -0.078 0.000 0.289 757 T C -0.978 173.484 174.700 -0.397 0.000 1.014 757 T CA -0.612 61.347 62.100 -0.235 0.000 0.986 757 T CB 1.105 69.928 68.868 -0.074 0.000 1.021 757 T HN 0.330 nan 8.240 nan 0.000 0.458 758 F N 1.236 121.191 119.950 0.008 0.000 2.458 758 F HA 0.527 5.006 4.527 -0.079 0.000 0.330 758 F C 1.794 177.596 175.800 0.003 0.000 1.082 758 F CA -1.162 56.842 58.000 0.006 0.000 0.995 758 F CB 1.810 40.812 39.000 0.004 0.000 1.170 758 F HN 0.569 nan 8.300 nan 0.000 0.478 759 K N -0.167 120.332 120.400 0.165 0.000 2.097 759 K HA -0.093 4.180 4.320 -0.078 0.000 0.205 759 K C 1.471 178.125 176.600 0.090 0.000 1.050 759 K CA 1.784 58.125 56.287 0.090 0.000 0.938 759 K CB -0.215 32.322 32.500 0.062 0.000 0.718 759 K HN 0.766 nan 8.250 nan 0.000 0.442 760 T N -1.353 113.267 114.554 0.111 0.000 3.163 760 T HA 0.165 4.468 4.350 -0.078 0.000 0.252 760 T C 0.276 175.017 174.700 0.067 0.000 1.056 760 T CA -0.457 61.684 62.100 0.068 0.000 0.947 760 T CB -0.005 68.888 68.868 0.042 0.000 1.016 760 T HN 0.103 nan 8.240 nan 0.000 0.554 761 K N -0.534 119.938 120.400 0.120 0.000 1.791 761 K HA -0.267 4.006 4.320 -0.078 0.000 0.140 761 K C -0.014 176.614 176.600 0.047 0.000 1.312 761 K CA 1.163 57.517 56.287 0.111 0.000 0.382 761 K CB -1.690 30.849 32.500 0.064 0.000 0.635 761 K HN 0.427 nan 8.250 nan 0.000 0.838 762 C N 2.223 121.528 119.300 0.008 0.000 3.355 762 C HA 0.370 4.783 4.460 -0.078 0.000 0.287 762 C C -0.451 174.523 174.990 -0.028 0.000 1.036 762 C CA -0.552 58.440 59.018 -0.044 0.000 1.246 762 C CB -0.977 26.729 27.740 -0.058 0.000 1.754 762 C HN 0.565 nan 8.230 nan 0.000 0.592 763 N N 1.073 119.758 118.700 -0.024 0.000 2.159 763 N HA 0.159 4.852 4.740 -0.078 0.000 0.217 763 N C 0.337 175.838 175.510 -0.017 0.000 1.223 763 N CA 0.476 53.518 53.050 -0.013 0.000 0.896 763 N CB 1.207 39.692 38.487 -0.004 0.000 1.064 763 N HN 0.825 nan 8.380 nan 0.000 0.518 764 T N -3.656 110.883 114.554 -0.025 0.000 2.916 764 T HA 0.475 4.778 4.350 -0.078 0.000 0.292 764 T C -2.217 172.467 174.700 -0.027 0.000 1.064 764 T CA -1.883 60.204 62.100 -0.022 0.000 1.011 764 T CB 2.628 71.483 68.868 -0.022 0.000 1.152 764 T HN -0.349 nan 8.240 nan 0.000 0.510 765 P HA -0.018 nan 4.420 nan 0.000 0.215 765 P C 1.680 178.962 177.300 -0.029 0.000 1.153 765 P CA 1.642 64.729 63.100 -0.023 0.000 0.853 765 P CB -0.261 31.429 31.700 -0.017 0.000 0.788 766 A N -0.927 121.876 122.820 -0.030 0.000 1.902 766 A HA -0.202 4.071 4.320 -0.078 0.000 0.217 766 A C 2.112 179.666 177.584 -0.051 0.000 1.181 766 A CA 1.934 53.950 52.037 -0.035 0.000 0.623 766 A CB -1.342 17.640 19.000 -0.030 0.000 0.818 766 A HN 0.041 nan 8.150 nan 0.000 0.443 767 M N -0.310 119.254 119.600 -0.060 0.000 2.156 767 M HA -0.060 4.373 4.480 -0.078 0.000 0.264 767 M C 1.909 178.152 176.300 -0.096 0.000 1.067 767 M CA 1.457 56.702 55.300 -0.092 0.000 1.131 767 M CB -1.196 31.344 32.600 -0.100 0.000 1.368 767 M HN 0.401 nan 8.290 nan 0.000 0.416 768 K N -0.192 120.167 120.400 -0.068 0.000 2.103 768 K HA -0.219 4.054 4.320 -0.078 0.000 0.207 768 K C 2.132 178.699 176.600 -0.054 0.000 1.048 768 K CA 1.283 57.535 56.287 -0.058 0.000 0.930 768 K CB -0.169 32.308 32.500 -0.039 0.000 0.716 768 K HN 0.152 nan 8.250 nan 0.000 0.444 769 Q N 1.301 121.072 119.800 -0.049 0.000 2.079 769 Q HA -0.036 4.256 4.340 -0.078 0.000 0.200 769 Q C 1.772 177.739 176.000 -0.054 0.000 0.974 769 Q CA 1.311 57.089 55.803 -0.042 0.000 0.840 769 Q CB -0.123 28.595 28.738 -0.034 0.000 0.898 769 Q HN 0.301 nan 8.270 nan 0.000 0.430 770 I N 0.291 120.818 120.570 -0.072 0.000 2.163 770 I HA -0.328 3.795 4.170 -0.078 0.000 0.243 770 I C 2.420 178.480 176.117 -0.095 0.000 1.085 770 I CA 1.547 62.793 61.300 -0.090 0.000 1.347 770 I CB -0.392 37.543 38.000 -0.110 0.000 1.044 770 I HN 0.246 nan 8.210 nan 0.000 0.408 771 K N 1.126 121.463 120.400 -0.105 0.000 2.063 771 K HA -0.204 4.069 4.320 -0.078 0.000 0.208 771 K C 2.325 178.894 176.600 -0.052 0.000 1.048 771 K CA 1.506 57.738 56.287 -0.092 0.000 0.928 771 K CB -0.037 32.406 32.500 -0.094 0.000 0.713 771 K HN 0.230 nan 8.250 nan 0.000 0.442 772 R N 0.204 120.679 120.500 -0.041 0.000 2.096 772 R HA -0.064 4.229 4.340 -0.078 0.000 0.235 772 R C 2.285 178.583 176.300 -0.003 0.000 1.127 772 R CA 1.017 57.105 56.100 -0.019 0.000 0.968 772 R CB -0.043 30.247 30.300 -0.016 0.000 0.861 772 R HN 0.067 nan 8.270 nan 0.000 0.440 773 K N 0.805 121.193 120.400 -0.020 0.000 2.057 773 K HA -0.079 4.194 4.320 -0.078 0.000 0.207 773 K C 2.041 178.643 176.600 0.003 0.000 1.049 773 K CA 1.188 57.466 56.287 -0.014 0.000 0.931 773 K CB -0.205 32.261 32.500 -0.058 0.000 0.714 773 K HN 0.248 nan 8.250 nan 0.000 0.440 774 I N 1.129 121.686 120.570 -0.022 0.000 2.315 774 I HA -0.273 3.850 4.170 -0.078 0.000 0.248 774 I C 2.447 178.630 176.117 0.111 0.000 1.117 774 I CA 1.034 62.349 61.300 0.025 0.000 1.404 774 I CB -0.243 37.749 38.000 -0.013 0.000 1.071 774 I HN 0.213 nan 8.210 nan 0.000 0.419 775 Q N 0.414 120.244 119.800 0.049 0.000 2.061 775 Q HA -0.264 4.029 4.340 -0.078 0.000 0.204 775 Q C 2.262 178.334 176.000 0.121 0.000 0.984 775 Q CA 1.622 57.456 55.803 0.050 0.000 0.846 775 Q CB -0.231 28.510 28.738 0.004 0.000 0.902 775 Q HN 0.416 nan 8.270 nan 0.000 0.421 776 E N 0.367 120.636 120.200 0.116 0.000 2.110 776 E HA -0.204 4.099 4.350 -0.078 0.000 0.193 776 E C 1.768 178.504 176.600 0.227 0.000 0.988 776 E CA 0.861 57.349 56.400 0.148 0.000 0.804 776 E CB -0.112 29.661 29.700 0.121 0.000 0.745 776 E HN 0.272 nan 8.360 nan 0.000 0.458 777 F N 2.065 122.033 119.950 0.032 0.000 2.095 777 F HA -0.245 4.234 4.527 -0.078 0.000 0.298 777 F C 2.491 178.287 175.800 -0.006 0.000 1.104 777 F CA 2.157 60.084 58.000 -0.121 0.000 1.232 777 F CB -0.827 37.980 39.000 -0.322 0.000 0.987 777 F HN 0.201 nan 8.300 nan 0.000 0.475 778 H N 0.668 119.718 119.070 -0.033 0.000 2.319 778 H HA -0.157 4.352 4.556 -0.079 0.000 0.297 778 H C 2.193 177.550 175.328 0.049 0.000 1.097 778 H CA 2.109 58.106 56.048 -0.086 0.000 1.285 778 H CB -0.110 29.596 29.762 -0.092 0.000 1.368 778 H HN 0.271 nan 8.280 nan 0.000 0.495 779 R N -0.345 120.240 120.500 0.141 0.000 2.275 779 R HA -0.028 4.265 4.340 -0.078 0.000 0.199 779 R C 1.830 178.173 176.300 0.072 0.000 0.989 779 R CA 1.245 57.409 56.100 0.106 0.000 1.016 779 R CB 0.290 30.665 30.300 0.125 0.000 0.918 779 R HN 0.495 nan 8.270 nan 0.000 0.473 780 T N -3.240 111.368 114.554 0.089 0.000 2.964 780 T HA 0.034 4.337 4.350 -0.078 0.000 0.250 780 T C 1.871 176.716 174.700 0.242 0.000 0.982 780 T CA -0.196 62.018 62.100 0.191 0.000 0.959 780 T CB 0.034 69.091 68.868 0.316 0.000 1.141 780 T HN 0.099 nan 8.240 nan 0.000 0.494 781 M N 1.168 120.736 119.600 -0.053 0.000 2.279 781 M HA 0.206 4.639 4.480 -0.078 0.000 0.264 781 M C 1.752 178.090 176.300 0.063 0.000 1.062 781 M CA 1.411 56.577 55.300 -0.222 0.000 1.099 781 M CB -1.098 30.966 32.600 -0.892 0.000 1.394 781 M HN 0.116 nan 8.290 nan 0.000 0.426 782 L N 1.155 122.363 121.223 -0.024 0.000 2.456 782 L HA -0.089 4.204 4.340 -0.078 0.000 0.224 782 L C 1.052 178.056 176.870 0.224 0.000 1.148 782 L CA 0.428 55.292 54.840 0.040 0.000 0.825 782 L CB -0.919 41.046 42.059 -0.157 0.000 0.937 782 L HN 0.463 nan 8.230 nan 0.000 0.450 783 N N -0.240 118.606 118.700 0.243 0.000 2.322 783 N HA 0.158 4.851 4.740 -0.078 0.000 0.216 783 N C -0.451 175.057 175.510 -0.003 0.000 1.144 783 N CA 0.284 53.398 53.050 0.106 0.000 0.830 783 N CB 0.236 38.729 38.487 0.010 0.000 1.034 783 N HN 0.145 nan 8.380 nan 0.000 0.484 784 F N -0.861 119.159 119.950 0.117 0.000 2.561 784 F HA 0.285 4.765 4.527 -0.078 0.000 0.321 784 F C 1.439 177.355 175.800 0.193 0.000 1.065 784 F CA -0.848 57.232 58.000 0.133 0.000 0.934 784 F CB 1.795 40.889 39.000 0.157 0.000 1.215 784 F HN -0.186 nan 8.300 nan 0.000 0.471 785 S N -0.028 115.848 115.700 0.292 0.000 2.503 785 S HA 0.096 4.519 4.470 -0.078 0.000 0.217 785 S C 0.008 174.754 174.600 0.243 0.000 0.999 785 S CA 0.405 58.724 58.200 0.200 0.000 0.914 785 S CB -0.029 63.212 63.200 0.068 0.000 0.782 785 S HN 0.647 nan 8.310 nan 0.000 0.520 786 S N -0.856 114.995 115.700 0.252 0.000 2.615 786 S HA 0.689 5.112 4.470 -0.078 0.000 0.268 786 S C 0.562 175.280 174.600 0.197 0.000 1.146 786 S CA -0.315 57.997 58.200 0.187 0.000 0.818 786 S CB 0.858 64.145 63.200 0.146 0.000 1.111 786 S HN 0.065 nan 8.310 nan 0.000 0.465 787 A N 1.289 124.212 122.820 0.171 0.000 1.940 787 A HA 0.023 4.296 4.320 -0.078 0.000 0.219 787 A C 2.035 179.713 177.584 0.158 0.000 1.176 787 A CA 2.593 54.726 52.037 0.161 0.000 0.631 787 A CB -1.842 17.252 19.000 0.156 0.000 0.814 787 A HN 0.973 nan 8.150 nan 0.000 0.446 788 T N -0.301 114.355 114.554 0.170 0.000 2.708 788 T HA -0.153 4.150 4.350 -0.078 0.000 0.266 788 T C 1.729 176.548 174.700 0.199 0.000 1.037 788 T CA 1.621 63.819 62.100 0.164 0.000 1.146 788 T CB -0.437 68.531 68.868 0.167 0.000 0.865 788 T HN 0.599 nan 8.240 nan 0.000 0.435 789 D N 0.942 121.482 120.400 0.235 0.000 2.104 789 D HA -0.061 4.532 4.640 -0.078 0.000 0.194 789 D C 2.076 178.630 176.300 0.424 0.000 0.994 789 D CA 0.952 55.143 54.000 0.318 0.000 0.830 789 D CB -0.407 40.592 40.800 0.332 0.000 0.959 789 D HN 0.278 nan 8.370 nan 0.000 0.452 790 L N -0.273 121.157 121.223 0.345 0.000 2.012 790 L HA -0.183 4.110 4.340 -0.078 0.000 0.210 790 L C 2.540 179.628 176.870 0.364 0.000 1.073 790 L CA 0.767 55.749 54.840 0.236 0.000 0.748 790 L CB -0.484 41.710 42.059 0.224 0.000 0.891 790 L HN 0.185 nan 8.230 nan 0.000 0.431 791 L N -0.757 120.614 121.223 0.246 0.000 2.046 791 L HA -0.230 4.063 4.340 -0.078 0.000 0.208 791 L C 2.347 179.363 176.870 0.243 0.000 1.077 791 L CA 1.858 56.781 54.840 0.137 0.000 0.747 791 L CB -0.414 41.638 42.059 -0.011 0.000 0.896 791 L HN 0.279 nan 8.230 nan 0.000 0.432 792 C N -1.008 118.436 119.300 0.240 0.000 2.533 792 C HA 0.086 4.499 4.460 -0.078 0.000 0.272 792 C C 2.300 177.432 174.990 0.236 0.000 1.371 792 C CA 0.046 59.196 59.018 0.220 0.000 1.758 792 C CB -0.448 27.406 27.740 0.190 0.000 1.972 792 C HN 0.610 nan 8.230 nan 0.000 0.522 793 Q N -1.460 118.525 119.800 0.308 0.000 2.288 793 Q HA 0.166 4.459 4.340 -0.078 0.000 0.256 793 Q C 0.468 176.677 176.000 0.348 0.000 0.835 793 Q CA 0.175 56.178 55.803 0.333 0.000 0.958 793 Q CB -0.207 28.781 28.738 0.417 0.000 1.125 793 Q HN 0.677 nan 8.270 nan 0.000 0.513 794 H N 1.813 121.004 119.070 0.202 0.000 2.683 794 H HA 0.071 4.580 4.556 -0.078 0.000 0.339 794 H C 1.200 176.493 175.328 -0.057 0.000 1.081 794 H CA 0.808 56.840 56.048 -0.028 0.000 1.432 794 H CB 1.349 30.898 29.762 -0.354 0.000 1.462 794 H HN 0.126 nan 8.280 nan 0.000 0.557 795 S N 4.477 120.042 115.700 -0.225 0.000 2.400 795 S HA -0.202 4.221 4.470 -0.078 0.000 0.232 795 S C 2.113 176.667 174.600 -0.078 0.000 1.025 795 S CA 1.057 59.200 58.200 -0.094 0.000 0.993 795 S CB -0.256 62.867 63.200 -0.128 0.000 0.808 795 S HN 0.588 nan 8.310 nan 0.000 0.478 796 L N 0.267 121.443 121.223 -0.079 0.000 2.189 796 L HA 0.111 4.404 4.340 -0.078 0.000 0.214 796 L C 0.949 177.476 176.870 -0.571 0.000 1.097 796 L CA 1.611 56.143 54.840 -0.512 0.000 0.764 796 L CB -0.703 40.677 42.059 -1.131 0.000 0.900 796 L HN 0.368 nan 8.230 nan 0.000 0.436 797 F N -0.719 119.119 119.950 -0.187 0.000 2.647 797 F HA 0.307 4.787 4.527 -0.077 0.000 0.300 797 F C 1.032 176.784 175.800 -0.080 0.000 1.106 797 F CA -0.841 56.960 58.000 -0.331 0.000 1.313 797 F CB -0.632 38.053 39.000 -0.524 0.000 1.007 797 F HN -0.081 nan 8.300 nan 0.000 0.536 798 K N 0.000 120.454 120.400 0.091 0.000 2.780 798 K HA 0.000 4.273 4.320 -0.078 0.000 0.191 798 K CA 0.000 56.346 56.287 0.098 0.000 0.838 798 K CB 0.000 32.538 32.500 0.063 0.000 1.064 798 K HN 0.000 nan 8.250 nan 0.000 0.543