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 3f2n_1_A DATA FIRST_RESID 471 DATA SEQUENCE GPVPFSHCLP TEKLQRCEKI GEGVFGEVFQ TIADHTPVAI KIIAIEGPDL DATA SEQUENCE VNGSHQKTFE EILPEIIISK ELSLLSGEVC NRTEGFIGLN SVHCVQGSYP DATA SEQUENCE PLLLKAWDHY NSTKGSANDR PDFFKDDQLF IVLEFEFGGI DLEQMRTKLS DATA SEQUENCE SLATAKSILH QLTASLAVAE ASLRFEHRDL HWGNVLLKKT SLKKLHYTLN DATA SEQUENCE GKSSTIPSCG LQVSIIDYTL SRLERDGIVV FCDVSMDEDL FTGDGDYQFD DATA SEQUENCE IYRLMKKENN NRWGEYHPYS NVLWLHYLTD KMLKQMTFKT KCNTPAMKQI DATA SEQUENCE KRKIQEFHRT MLNFSSATDL LCQHSLFK 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 471 G HA2 0.000 nan 3.960 nan 0.000 0.244 471 G HA3 0.000 4.939 3.960 1.632 0.000 0.244 471 G C 0.000 174.830 174.900 -0.117 0.000 0.946 471 G CA 0.000 45.039 45.100 -0.102 0.000 0.502 472 P HA 0.546 nan 4.420 nan 0.000 0.274 472 P C 0.109 177.335 177.300 -0.124 0.000 1.246 472 P CA -0.362 62.666 63.100 -0.120 0.000 0.795 472 P CB 1.339 32.977 31.700 -0.104 0.000 1.006 473 V N -2.774 117.048 119.914 -0.152 0.000 2.850 473 V HA 0.603 5.703 4.120 1.632 0.000 0.315 473 V C -2.506 173.512 176.094 -0.127 0.000 1.064 473 V CA -2.702 59.490 62.300 -0.180 0.000 0.979 473 V CB 1.097 32.699 31.823 -0.368 0.000 1.039 473 V HN 0.456 nan 8.190 nan 0.000 0.452 474 P HA 0.223 nan 4.420 nan 0.000 0.272 474 P C 0.392 177.680 177.300 -0.021 0.000 1.230 474 P CA -0.091 63.002 63.100 -0.013 0.000 0.788 474 P CB 0.582 32.302 31.700 0.033 0.000 0.949 475 F N 0.905 120.817 119.950 -0.062 0.000 2.154 475 F HA -0.234 5.272 4.527 1.632 0.000 0.301 475 F C 2.662 178.393 175.800 -0.114 0.000 1.087 475 F CA 2.617 60.542 58.000 -0.124 0.000 1.274 475 F CB -0.899 37.984 39.000 -0.195 0.000 1.009 475 F HN 0.318 nan 8.300 nan 0.000 0.485 476 S N -1.589 114.174 115.700 0.106 0.000 2.442 476 S HA -0.287 5.163 4.470 1.632 0.000 0.236 476 S C 1.852 176.447 174.600 -0.009 0.000 1.007 476 S CA 1.354 59.570 58.200 0.026 0.000 0.965 476 S CB -0.997 62.212 63.200 0.015 0.000 0.773 476 S HN 0.596 nan 8.310 nan 0.000 0.504 477 H N 0.514 119.529 119.070 -0.091 0.000 2.319 477 H HA -0.046 5.489 4.556 1.632 0.000 0.299 477 H C 1.829 177.033 175.328 -0.207 0.000 1.092 477 H CA 2.277 58.240 56.048 -0.142 0.000 1.302 477 H CB -0.589 29.073 29.762 -0.167 0.000 1.373 477 H HN 0.517 nan 8.280 nan 0.000 0.497 478 C N -0.391 118.818 119.300 -0.153 0.000 2.504 478 C HA 0.244 5.683 4.460 1.632 0.000 0.279 478 C C 0.899 175.807 174.990 -0.138 0.000 1.358 478 C CA -0.055 58.828 59.018 -0.224 0.000 1.747 478 C CB -0.150 27.458 27.740 -0.220 0.000 2.037 478 C HN 0.408 nan 8.230 nan 0.000 0.503 479 L N 1.987 123.160 121.223 -0.084 0.000 2.529 479 L HA 0.302 5.621 4.340 1.632 0.000 0.246 479 L C -2.364 174.459 176.870 -0.079 0.000 1.394 479 L CA -1.220 53.573 54.840 -0.078 0.000 0.906 479 L CB 0.850 42.866 42.059 -0.072 0.000 1.170 479 L HN 0.046 nan 8.230 nan 0.000 0.501 480 P HA 0.109 nan 4.420 nan 0.000 0.273 480 P C 0.814 178.071 177.300 -0.072 0.000 1.250 480 P CA -0.189 62.865 63.100 -0.076 0.000 0.793 480 P CB 0.880 32.531 31.700 -0.082 0.000 1.011 481 T N -0.466 114.050 114.554 -0.063 0.000 2.624 481 T HA -0.237 5.093 4.350 1.632 0.000 0.268 481 T C 1.630 176.294 174.700 -0.059 0.000 1.041 481 T CA 2.003 64.066 62.100 -0.062 0.000 1.159 481 T CB -0.618 68.221 68.868 -0.048 0.000 0.863 481 T HN 0.598 nan 8.240 nan 0.000 0.434 482 E N 0.664 120.835 120.200 -0.048 0.000 2.072 482 E HA -0.163 5.166 4.350 1.632 0.000 0.191 482 E C 2.306 178.880 176.600 -0.044 0.000 0.985 482 E CA 1.075 57.452 56.400 -0.039 0.000 0.801 482 E CB -0.061 29.625 29.700 -0.024 0.000 0.750 482 E HN 0.408 nan 8.360 nan 0.000 0.452 483 K N 0.357 120.728 120.400 -0.049 0.000 2.057 483 K HA -0.137 5.162 4.320 1.632 0.000 0.207 483 K C 2.261 178.817 176.600 -0.073 0.000 1.049 483 K CA 0.996 57.252 56.287 -0.052 0.000 0.931 483 K CB -0.069 32.397 32.500 -0.055 0.000 0.714 483 K HN 0.157 nan 8.250 nan 0.000 0.440 484 L N 0.801 121.966 121.223 -0.097 0.000 2.017 484 L HA -0.240 5.079 4.340 1.632 0.000 0.208 484 L C 2.526 179.330 176.870 -0.111 0.000 1.073 484 L CA 1.472 56.230 54.840 -0.136 0.000 0.745 484 L CB -0.301 41.667 42.059 -0.151 0.000 0.894 484 L HN 0.339 nan 8.230 nan 0.000 0.432 485 Q N -0.494 119.258 119.800 -0.080 0.000 2.226 485 Q HA -0.193 5.126 4.340 1.632 0.000 0.204 485 Q C 1.907 177.877 176.000 -0.051 0.000 0.975 485 Q CA 1.176 56.942 55.803 -0.061 0.000 0.866 485 Q CB 0.002 28.710 28.738 -0.050 0.000 0.915 485 Q HN 0.465 nan 8.270 nan 0.000 0.440 486 R N -0.843 119.628 120.500 -0.048 0.000 2.317 486 R HA 0.149 5.468 4.340 1.632 0.000 0.208 486 R C 0.120 176.409 176.300 -0.017 0.000 0.914 486 R CA -0.357 55.721 56.100 -0.036 0.000 1.060 486 R CB 0.298 30.576 30.300 -0.036 0.000 1.015 486 R HN 0.092 nan 8.270 nan 0.000 0.498 487 C N 2.282 121.569 119.300 -0.022 0.000 2.648 487 C HA 0.120 5.559 4.460 1.632 0.000 0.419 487 C C 0.430 175.489 174.990 0.115 0.000 1.352 487 C CA -0.050 58.984 59.018 0.027 0.000 1.816 487 C CB -0.397 27.282 27.740 -0.102 0.000 2.598 487 C HN 0.390 nan 8.230 nan 0.000 0.598 488 E N 1.659 121.980 120.200 0.202 0.000 2.234 488 E HA 0.271 5.600 4.350 1.632 0.000 0.266 488 E C -0.765 176.039 176.600 0.340 0.000 0.877 488 E CA -0.709 55.836 56.400 0.243 0.000 0.758 488 E CB 1.628 31.414 29.700 0.144 0.000 1.170 488 E HN 0.540 nan 8.360 nan 0.000 0.415 489 K N 3.490 124.089 120.400 0.332 0.000 2.368 489 K HA 0.130 5.429 4.320 1.632 0.000 0.282 489 K C 0.649 177.269 176.600 0.034 0.000 1.035 489 K CA 0.165 56.434 56.287 -0.031 0.000 0.973 489 K CB 0.382 32.727 32.500 -0.258 0.000 0.957 489 K HN 0.642 nan 8.250 nan 0.000 0.474 490 I N 0.092 120.604 120.570 -0.096 0.000 4.288 490 I HA 0.425 5.574 4.170 1.632 0.000 0.331 490 I C 0.566 176.690 176.117 0.012 0.000 1.322 490 I CA -0.484 60.855 61.300 0.065 0.000 1.149 490 I CB 0.998 39.064 38.000 0.110 0.000 1.112 490 I HN 0.662 nan 8.210 nan 0.000 0.403 491 G N 1.650 110.290 108.800 -0.265 0.000 2.342 491 G HA2 0.513 5.452 3.960 1.632 0.000 0.297 491 G HA3 0.513 5.452 3.960 1.632 0.000 0.297 491 G C -2.014 172.681 174.900 -0.342 0.000 1.313 491 G CA -0.229 44.724 45.100 -0.245 0.000 0.830 491 G HN 0.471 nan 8.290 nan 0.000 0.506 492 E N -1.667 118.425 120.200 -0.179 0.000 2.416 492 E HA 0.698 6.027 4.350 1.632 0.000 0.280 492 E C -0.331 176.259 176.600 -0.017 0.000 1.055 492 E CA -0.753 55.574 56.400 -0.122 0.000 0.825 492 E CB 1.583 31.175 29.700 -0.180 0.000 1.312 492 E HN 1.524 nan 8.360 nan 0.000 0.452 493 G N -0.143 108.668 108.800 0.018 0.000 2.788 493 G HA2 0.397 5.336 3.960 1.632 0.000 0.293 493 G HA3 0.397 5.336 3.960 1.632 0.000 0.293 493 G C 0.283 175.169 174.900 -0.024 0.000 1.392 493 G CA -0.380 44.733 45.100 0.023 0.000 0.810 493 G HN 0.327 nan 8.290 nan 0.000 0.508 494 V N -0.523 119.309 119.914 -0.137 0.000 2.469 494 V HA -0.049 5.050 4.120 1.632 0.000 0.251 494 V C 1.064 176.875 176.094 -0.472 0.000 1.064 494 V CA 1.548 63.608 62.300 -0.400 0.000 1.066 494 V CB -0.623 30.773 31.823 -0.712 0.000 0.667 494 V HN 0.440 nan 8.190 nan 0.000 0.461 495 F N 0.024 120.025 119.950 0.085 0.000 2.928 495 F HA 0.673 6.179 4.527 1.630 0.000 0.337 495 F C 0.685 176.559 175.800 0.124 0.000 1.259 495 F CA -0.093 57.968 58.000 0.102 0.000 1.267 495 F CB 0.760 39.802 39.000 0.069 0.000 0.986 495 F HN 0.099 nan 8.300 nan 0.000 0.507 496 G N -0.201 108.739 108.800 0.233 0.000 2.358 496 G HA2 0.336 5.275 3.960 1.632 0.000 0.301 496 G HA3 0.336 5.275 3.960 1.632 0.000 0.301 496 G C -1.800 173.196 174.900 0.161 0.000 1.539 496 G CA -0.945 44.291 45.100 0.228 0.000 0.893 496 G HN -0.151 nan 8.290 nan 0.000 0.636 497 E N -0.471 119.842 120.200 0.187 0.000 2.212 497 E HA 0.663 5.992 4.350 1.632 0.000 0.268 497 E C -0.826 175.744 176.600 -0.050 0.000 0.902 497 E CA -0.757 55.667 56.400 0.040 0.000 0.779 497 E CB 2.710 32.550 29.700 0.233 0.000 1.172 497 E HN 0.421 nan 8.360 nan 0.000 0.409 498 V N 3.292 123.005 119.914 -0.335 0.000 2.531 498 V HA 0.482 5.581 4.120 1.632 0.000 0.301 498 V C -0.843 174.988 176.094 -0.439 0.000 1.034 498 V CA -0.729 61.457 62.300 -0.190 0.000 0.865 498 V CB 0.812 32.602 31.823 -0.056 0.000 0.995 498 V HN 0.483 nan 8.190 nan 0.000 0.424 499 F N 2.516 122.532 119.950 0.109 0.000 2.546 499 F HA 0.649 6.156 4.527 1.633 0.000 0.320 499 F C 0.274 176.146 175.800 0.121 0.000 1.076 499 F CA -0.746 57.313 58.000 0.098 0.000 0.928 499 F CB 1.977 41.025 39.000 0.081 0.000 1.189 499 F HN 0.549 nan 8.300 nan 0.000 0.465 500 Q N 0.663 120.636 119.800 0.287 0.000 2.274 500 Q HA 0.785 6.105 4.340 1.632 0.000 0.260 500 Q C -0.959 175.114 176.000 0.122 0.000 0.974 500 Q CA -0.634 55.289 55.803 0.199 0.000 0.876 500 Q CB 2.493 31.317 28.738 0.144 0.000 1.297 500 Q HN 0.726 nan 8.270 nan 0.000 0.446 501 T N 1.063 115.654 114.554 0.062 0.000 2.626 501 T HA 0.567 5.897 4.350 1.632 0.000 0.299 501 T C -1.547 173.139 174.700 -0.024 0.000 1.181 501 T CA -0.627 61.480 62.100 0.012 0.000 1.053 501 T CB 1.450 70.331 68.868 0.022 0.000 1.566 501 T HN 0.576 nan 8.240 nan 0.000 0.486 502 I N 1.930 122.488 120.570 -0.019 0.000 2.466 502 I HA 0.670 5.820 4.170 1.632 0.000 0.289 502 I C -0.299 175.827 176.117 0.014 0.000 1.026 502 I CA -0.827 60.466 61.300 -0.011 0.000 1.078 502 I CB 1.076 39.063 38.000 -0.021 0.000 1.249 502 I HN 0.782 nan 8.210 nan 0.000 0.429 503 A N 4.617 127.454 122.820 0.029 0.000 2.335 503 A HA 0.585 5.885 4.320 1.632 0.000 0.304 503 A C -0.210 177.394 177.584 0.033 0.000 1.118 503 A CA -0.387 51.664 52.037 0.023 0.000 0.757 503 A CB 0.555 19.566 19.000 0.018 0.000 1.188 503 A HN 0.809 nan 8.150 nan 0.000 0.460 504 D N 2.679 123.091 120.400 0.021 0.000 2.735 504 D HA -0.184 5.435 4.640 1.632 0.000 0.235 504 D C 0.028 176.353 176.300 0.043 0.000 1.175 504 D CA 1.881 55.860 54.000 -0.035 0.000 0.683 504 D CB -0.988 39.774 40.800 -0.063 0.000 1.008 504 D HN 0.877 nan 8.370 nan 0.000 0.416 505 H N -3.157 115.904 119.070 -0.016 0.000 2.958 505 H HA -0.182 5.353 4.556 1.632 0.000 0.274 505 H C 0.045 175.366 175.328 -0.012 0.000 1.184 505 H CA 1.564 57.603 56.048 -0.016 0.000 1.143 505 H CB -2.006 27.749 29.762 -0.011 0.000 1.297 505 H HN 0.269 nan 8.280 nan 0.000 0.356 506 T N 1.942 116.558 114.554 0.103 0.000 2.848 506 T HA 0.406 5.736 4.350 1.632 0.000 0.285 506 T C -2.560 172.162 174.700 0.036 0.000 0.995 506 T CA -1.342 60.798 62.100 0.067 0.000 0.970 506 T CB 3.199 72.109 68.868 0.070 0.000 0.976 506 T HN -0.068 nan 8.240 nan 0.000 0.441 507 P HA 0.371 nan 4.420 nan 0.000 0.275 507 P C -0.747 176.603 177.300 0.084 0.000 1.227 507 P CA -0.357 62.700 63.100 -0.072 0.000 0.781 507 P CB 0.957 32.477 31.700 -0.300 0.000 0.906 508 V N -0.983 118.992 119.914 0.103 0.000 3.114 508 V HA 0.924 6.023 4.120 1.632 0.000 0.308 508 V C -0.985 175.285 176.094 0.294 0.000 1.168 508 V CA -1.501 60.934 62.300 0.225 0.000 1.015 508 V CB 1.684 33.601 31.823 0.156 0.000 1.050 508 V HN 0.664 nan 8.190 nan 0.000 0.433 509 A N 3.141 126.179 122.820 0.364 0.000 2.318 509 A HA 0.921 6.220 4.320 1.632 0.000 0.324 509 A C -0.718 177.074 177.584 0.347 0.000 1.170 509 A CA -0.666 51.588 52.037 0.361 0.000 0.810 509 A CB 0.830 20.033 19.000 0.338 0.000 1.198 509 A HN 0.933 nan 8.150 nan 0.000 0.484 510 I N 2.078 122.838 120.570 0.317 0.000 2.418 510 I HA 0.336 5.486 4.170 1.632 0.000 0.287 510 I C -0.031 176.288 176.117 0.337 0.000 1.008 510 I CA -0.397 61.080 61.300 0.295 0.000 1.104 510 I CB 1.945 40.087 38.000 0.238 0.000 1.264 510 I HN 0.702 nan 8.210 nan 0.000 0.438 511 K N 7.652 128.246 120.400 0.323 0.000 2.206 511 K HA 0.670 5.970 4.320 1.632 0.000 0.264 511 K C -1.282 175.486 176.600 0.280 0.000 0.967 511 K CA -0.457 56.011 56.287 0.302 0.000 0.844 511 K CB 1.256 33.957 32.500 0.336 0.000 1.099 511 K HN 0.555 nan 8.250 nan 0.000 0.441 512 I N 6.451 127.208 120.570 0.312 0.000 2.410 512 I HA 0.344 5.493 4.170 1.632 0.000 0.286 512 I C -0.703 175.637 176.117 0.371 0.000 1.009 512 I CA -0.813 60.678 61.300 0.319 0.000 1.111 512 I CB 1.563 39.763 38.000 0.333 0.000 1.262 512 I HN 0.503 nan 8.210 nan 0.000 0.443 513 I N 5.419 126.210 120.570 0.368 0.000 2.436 513 I HA 0.518 5.667 4.170 1.632 0.000 0.289 513 I C 0.367 176.694 176.117 0.349 0.000 1.010 513 I CA -0.652 60.857 61.300 0.347 0.000 1.098 513 I CB 1.988 40.137 38.000 0.249 0.000 1.266 513 I HN 0.573 nan 8.210 nan 0.000 0.434 514 A N 7.875 130.851 122.820 0.260 0.000 2.409 514 A HA 0.727 6.026 4.320 1.632 0.000 0.262 514 A C -0.261 177.289 177.584 -0.057 0.000 1.113 514 A CA -0.144 51.792 52.037 -0.168 0.000 0.790 514 A CB 0.095 18.945 19.000 -0.251 0.000 1.046 514 A HN 0.759 nan 8.150 nan 0.000 0.496 515 I N -1.752 118.718 120.570 -0.167 0.000 2.828 515 I HA 0.707 5.856 4.170 1.632 0.000 0.302 515 I C 0.193 176.278 176.117 -0.053 0.000 1.101 515 I CA -0.796 60.483 61.300 -0.034 0.000 1.031 515 I CB 2.031 40.053 38.000 0.038 0.000 1.231 515 I HN 0.668 nan 8.210 nan 0.000 0.427 516 E N 0.894 121.100 120.200 0.010 0.000 3.916 516 E HA -0.154 5.176 4.350 1.632 0.000 0.331 516 E C 0.409 177.021 176.600 0.020 0.000 0.729 516 E CA 1.201 57.608 56.400 0.013 0.000 1.222 516 E CB -1.667 28.032 29.700 -0.002 0.000 1.633 516 E HN 1.087 nan 8.360 nan 0.000 0.437 517 G N 0.872 109.696 108.800 0.041 0.000 2.502 517 G HA2 0.465 5.404 3.960 1.632 0.000 0.305 517 G HA3 0.465 5.404 3.960 1.632 0.000 0.305 517 G C -1.219 173.753 174.900 0.119 0.000 1.190 517 G CA -0.386 44.763 45.100 0.081 0.000 0.933 517 G HN -0.089 nan 8.290 nan 0.000 0.503 518 P HA 0.098 nan 4.420 nan 0.000 0.239 518 P C -0.289 177.106 177.300 0.159 0.000 1.188 518 P CA 0.131 63.305 63.100 0.123 0.000 0.794 518 P CB 0.537 32.288 31.700 0.084 0.000 0.937 519 D N 1.021 121.519 120.400 0.164 0.000 2.382 519 D HA 0.129 5.748 4.640 1.632 0.000 0.245 519 D C 0.696 177.059 176.300 0.105 0.000 1.120 519 D CA 0.008 54.072 54.000 0.107 0.000 0.890 519 D CB 1.114 41.998 40.800 0.140 0.000 1.201 519 D HN 0.061 nan 8.370 nan 0.000 0.433 520 L N 1.379 122.584 121.223 -0.031 0.000 2.453 520 L HA 0.127 5.446 4.340 1.632 0.000 0.272 520 L C -0.040 176.790 176.870 -0.067 0.000 1.182 520 L CA -0.101 54.687 54.840 -0.087 0.000 0.858 520 L CB 0.537 42.483 42.059 -0.188 0.000 1.120 520 L HN 0.012 nan 8.230 nan 0.000 0.474 521 V N 3.242 123.180 119.914 0.040 0.000 2.525 521 V HA 0.269 5.368 4.120 1.632 0.000 0.299 521 V C -0.208 175.903 176.094 0.028 0.000 1.034 521 V CA -0.873 61.508 62.300 0.135 0.000 0.863 521 V CB 1.532 33.568 31.823 0.354 0.000 0.999 521 V HN 0.894 nan 8.190 nan 0.000 0.423 522 N N 3.708 122.408 118.700 0.001 0.000 2.727 522 N HA -0.212 5.507 4.740 1.632 0.000 0.249 522 N C 1.144 176.584 175.510 -0.116 0.000 1.048 522 N CA 1.603 54.624 53.050 -0.049 0.000 0.714 522 N CB -1.127 37.324 38.487 -0.061 0.000 0.959 522 N HN 1.668 nan 8.380 nan 0.000 0.544 523 G N -2.145 106.589 108.800 -0.110 0.000 2.159 523 G HA2 -0.253 4.686 3.960 1.632 0.000 0.256 523 G HA3 -0.253 4.686 3.960 1.632 0.000 0.256 523 G C -0.044 174.779 174.900 -0.129 0.000 0.977 523 G CA 0.855 45.883 45.100 -0.120 0.000 0.652 523 G HN 1.143 nan 8.290 nan 0.000 0.531 524 S N -1.401 114.228 115.700 -0.118 0.000 2.588 524 S HA 0.659 6.108 4.470 1.632 0.000 0.275 524 S C -0.128 174.471 174.600 -0.002 0.000 1.130 524 S CA -0.406 57.763 58.200 -0.051 0.000 0.855 524 S CB 1.028 64.240 63.200 0.020 0.000 1.116 524 S HN 0.436 nan 8.310 nan 0.000 0.472 525 H N 1.487 120.640 119.070 0.139 0.000 2.771 525 H HA 0.228 5.762 4.556 1.630 0.000 0.364 525 H C 0.394 175.859 175.328 0.227 0.000 1.133 525 H CA 0.222 56.355 56.048 0.141 0.000 1.423 525 H CB 0.460 30.280 29.762 0.096 0.000 1.425 525 H HN 0.511 nan 8.280 nan 0.000 0.606 526 Q N 2.141 122.143 119.800 0.337 0.000 2.364 526 Q HA 0.088 5.407 4.340 1.632 0.000 0.267 526 Q C -0.093 176.008 176.000 0.168 0.000 0.999 526 Q CA -0.153 55.818 55.803 0.281 0.000 0.886 526 Q CB 0.865 29.732 28.738 0.215 0.000 1.243 526 Q HN 0.446 nan 8.270 nan 0.000 0.415 527 K N 1.267 121.719 120.400 0.087 0.000 2.319 527 K HA 0.069 5.368 4.320 1.632 0.000 0.265 527 K C 0.331 176.926 176.600 -0.008 0.000 1.000 527 K CA 0.017 56.270 56.287 -0.057 0.000 0.943 527 K CB 0.324 32.710 32.500 -0.190 0.000 0.950 527 K HN 0.651 nan 8.250 nan 0.000 0.485 528 T N -1.520 113.014 114.554 -0.034 0.000 2.874 528 T HA 0.096 5.426 4.350 1.632 0.000 0.281 528 T C 1.014 175.727 174.700 0.021 0.000 0.994 528 T CA -0.706 61.398 62.100 0.007 0.000 1.015 528 T CB 0.423 69.286 68.868 -0.009 0.000 1.028 528 T HN 0.492 nan 8.240 nan 0.000 0.523 529 F N 1.529 121.450 119.950 -0.048 0.000 2.126 529 F HA -0.074 5.438 4.527 1.641 0.000 0.299 529 F C 2.245 178.016 175.800 -0.048 0.000 1.096 529 F CA 1.701 59.675 58.000 -0.044 0.000 1.255 529 F CB -0.506 38.470 39.000 -0.040 0.000 0.997 529 F HN 0.597 nan 8.300 nan 0.000 0.479 530 E N 0.619 120.694 120.200 -0.208 0.000 2.118 530 E HA -0.236 5.093 4.350 1.632 0.000 0.195 530 E C 2.045 178.464 176.600 -0.302 0.000 0.992 530 E CA 1.702 57.930 56.400 -0.287 0.000 0.804 530 E CB -0.591 29.040 29.700 -0.115 0.000 0.741 530 E HN 0.642 nan 8.360 nan 0.000 0.458 531 E N -0.054 120.004 120.200 -0.236 0.000 2.347 531 E HA -0.069 5.261 4.350 1.632 0.000 0.196 531 E C 1.622 178.071 176.600 -0.252 0.000 1.008 531 E CA 0.239 56.498 56.400 -0.236 0.000 0.852 531 E CB 0.145 29.716 29.700 -0.215 0.000 0.783 531 E HN 0.166 nan 8.360 nan 0.000 0.505 532 I N 0.356 120.760 120.570 -0.277 0.000 3.427 532 I HA -0.084 5.065 4.170 1.632 0.000 0.288 532 I C 1.941 177.901 176.117 -0.262 0.000 1.249 532 I CA 0.356 61.526 61.300 -0.217 0.000 1.421 532 I CB -0.503 37.424 38.000 -0.121 0.000 1.086 532 I HN 0.161 nan 8.210 nan 0.000 0.448 533 L N 2.164 123.125 121.223 -0.437 0.000 2.079 533 L HA -0.106 5.213 4.340 1.632 0.000 0.210 533 L C -0.357 176.407 176.870 -0.176 0.000 1.081 533 L CA 2.412 57.022 54.840 -0.385 0.000 0.752 533 L CB -1.836 39.943 42.059 -0.466 0.000 0.896 533 L HN 0.101 nan 8.230 nan 0.000 0.433 534 P HA -0.203 nan 4.420 nan 0.000 0.215 534 P C 1.544 178.842 177.300 -0.004 0.000 1.153 534 P CA 1.383 64.442 63.100 -0.069 0.000 0.853 534 P CB 0.063 31.708 31.700 -0.091 0.000 0.788 535 E N -0.321 119.879 120.200 0.001 0.000 2.077 535 E HA -0.175 5.155 4.350 1.632 0.000 0.193 535 E C 1.888 178.566 176.600 0.129 0.000 0.989 535 E CA 1.019 57.475 56.400 0.094 0.000 0.800 535 E CB -0.510 29.245 29.700 0.092 0.000 0.746 535 E HN 0.134 nan 8.360 nan 0.000 0.452 536 I N 0.715 121.320 120.570 0.058 0.000 2.179 536 I HA -0.287 4.862 4.170 1.632 0.000 0.242 536 I C 2.404 178.552 176.117 0.051 0.000 1.088 536 I CA 1.031 62.367 61.300 0.060 0.000 1.357 536 I CB -0.227 37.785 38.000 0.021 0.000 1.051 536 I HN 0.192 nan 8.210 nan 0.000 0.409 537 I N 0.616 121.196 120.570 0.016 0.000 2.179 537 I HA -0.301 4.848 4.170 1.632 0.000 0.242 537 I C 2.462 178.581 176.117 0.005 0.000 1.088 537 I CA 1.666 62.969 61.300 0.006 0.000 1.357 537 I CB -0.271 37.725 38.000 -0.008 0.000 1.051 537 I HN 0.161 nan 8.210 nan 0.000 0.409 538 I N 0.019 120.604 120.570 0.025 0.000 2.252 538 I HA -0.250 4.899 4.170 1.632 0.000 0.245 538 I C 2.599 178.665 176.117 -0.086 0.000 1.102 538 I CA 1.137 62.420 61.300 -0.028 0.000 1.385 538 I CB -0.330 37.697 38.000 0.045 0.000 1.064 538 I HN 0.155 nan 8.210 nan 0.000 0.414 539 S N 0.766 116.551 115.700 0.142 0.000 2.370 539 S HA -0.195 5.254 4.470 1.632 0.000 0.226 539 S C 1.944 176.617 174.600 0.122 0.000 1.033 539 S CA 1.344 59.726 58.200 0.303 0.000 1.011 539 S CB -0.199 63.308 63.200 0.513 0.000 0.852 539 S HN 0.389 nan 8.310 nan 0.000 0.457 540 K N 0.937 121.369 120.400 0.054 0.000 2.026 540 K HA -0.081 5.218 4.320 1.632 0.000 0.208 540 K C 2.228 178.802 176.600 -0.043 0.000 1.048 540 K CA 1.163 57.455 56.287 0.009 0.000 0.929 540 K CB -0.161 32.338 32.500 -0.002 0.000 0.713 540 K HN 0.261 nan 8.250 nan 0.000 0.439 541 E N 1.085 121.232 120.200 -0.089 0.000 2.058 541 E HA -0.185 5.145 4.350 1.632 0.000 0.194 541 E C 2.157 178.616 176.600 -0.235 0.000 0.997 541 E CA 1.160 57.472 56.400 -0.147 0.000 0.801 541 E CB -0.272 29.329 29.700 -0.165 0.000 0.746 541 E HN 0.316 nan 8.360 nan 0.000 0.450 542 L N 0.739 121.738 121.223 -0.374 0.000 2.141 542 L HA -0.101 5.218 4.340 1.632 0.000 0.209 542 L C 2.669 179.425 176.870 -0.190 0.000 1.094 542 L CA 0.823 55.342 54.840 -0.535 0.000 0.763 542 L CB -0.391 41.057 42.059 -1.017 0.000 0.908 542 L HN 0.067 nan 8.230 nan 0.000 0.437 543 S N 0.269 115.939 115.700 -0.051 0.000 2.399 543 S HA -0.120 5.329 4.470 1.632 0.000 0.231 543 S C 1.964 176.577 174.600 0.022 0.000 1.022 543 S CA 1.060 59.292 58.200 0.053 0.000 0.983 543 S CB -0.164 63.090 63.200 0.090 0.000 0.803 543 S HN 0.344 nan 8.310 nan 0.000 0.480 544 L N 0.971 122.181 121.223 -0.022 0.000 2.201 544 L HA -0.012 5.307 4.340 1.632 0.000 0.212 544 L C 2.218 179.082 176.870 -0.010 0.000 1.105 544 L CA 0.644 55.474 54.840 -0.017 0.000 0.775 544 L CB -0.484 41.554 42.059 -0.035 0.000 0.913 544 L HN 0.342 nan 8.230 nan 0.000 0.440 545 L N -0.259 120.950 121.223 -0.024 0.000 2.187 545 L HA -0.206 5.114 4.340 1.632 0.000 0.213 545 L C 2.806 179.709 176.870 0.054 0.000 1.100 545 L CA 1.455 56.299 54.840 0.007 0.000 0.765 545 L CB -0.652 41.409 42.059 0.003 0.000 0.904 545 L HN 0.425 nan 8.230 nan 0.000 0.437 546 S N -0.568 115.172 115.700 0.067 0.000 2.442 546 S HA -0.085 5.365 4.470 1.632 0.000 0.236 546 S C 1.678 176.306 174.600 0.047 0.000 1.007 546 S CA 0.939 59.180 58.200 0.069 0.000 0.965 546 S CB -0.370 62.874 63.200 0.074 0.000 0.773 546 S HN 0.437 nan 8.310 nan 0.000 0.504 547 G N 0.479 109.300 108.800 0.034 0.000 3.324 547 G HA2 0.293 5.233 3.960 1.632 0.000 0.251 547 G HA3 0.293 5.233 3.960 1.632 0.000 0.251 547 G C 0.285 175.195 174.900 0.017 0.000 1.072 547 G CA -0.405 44.709 45.100 0.022 0.000 0.787 547 G HN 0.287 nan 8.290 nan 0.000 0.537 548 E N -0.293 119.919 120.200 0.020 0.000 2.622 548 E HA 0.412 5.741 4.350 1.632 0.000 0.255 548 E C 0.816 177.429 176.600 0.021 0.000 1.313 548 E CA -0.429 55.981 56.400 0.016 0.000 1.011 548 E CB 1.563 31.271 29.700 0.013 0.000 1.173 548 E HN -0.056 nan 8.360 nan 0.000 0.601 549 V N -0.918 119.007 119.914 0.019 0.000 3.054 549 V HA -0.086 5.013 4.120 1.632 0.000 0.227 549 V C 1.958 178.067 176.094 0.025 0.000 1.252 549 V CA 0.362 62.672 62.300 0.018 0.000 1.279 549 V CB -0.032 31.797 31.823 0.010 0.000 1.118 549 V HN 0.675 nan 8.190 nan 0.000 0.504 550 C N 0.663 119.978 119.300 0.025 0.000 2.457 550 C HA 0.091 5.530 4.460 1.632 0.000 0.278 550 C C 1.032 176.052 174.990 0.050 0.000 1.309 550 C CA 0.414 59.451 59.018 0.032 0.000 1.735 550 C CB -0.857 26.899 27.740 0.027 0.000 1.992 550 C HN 0.536 nan 8.230 nan 0.000 0.493 551 N N 1.129 119.860 118.700 0.052 0.000 2.623 551 N HA 0.319 6.038 4.740 1.632 0.000 0.256 551 N C -0.837 174.718 175.510 0.075 0.000 1.045 551 N CA 0.049 53.143 53.050 0.074 0.000 0.863 551 N CB 0.983 39.506 38.487 0.060 0.000 1.182 551 N HN 0.515 nan 8.380 nan 0.000 0.523 552 R N 1.012 121.576 120.500 0.108 0.000 2.575 552 R HA 0.594 5.913 4.340 1.632 0.000 0.293 552 R C -1.431 174.961 176.300 0.153 0.000 0.983 552 R CA -0.336 55.826 56.100 0.104 0.000 0.887 552 R CB 1.796 32.144 30.300 0.078 0.000 1.184 552 R HN 0.357 nan 8.270 nan 0.000 0.445 553 T N 1.349 115.988 114.554 0.142 0.000 2.942 553 T HA 0.196 5.525 4.350 1.632 0.000 0.327 553 T C -0.497 174.277 174.700 0.122 0.000 1.360 553 T CA -0.542 61.644 62.100 0.144 0.000 1.055 553 T CB 1.816 70.763 68.868 0.132 0.000 1.261 553 T HN 0.749 nan 8.240 nan 0.000 0.485 554 E N 1.885 122.135 120.200 0.082 0.000 2.444 554 E HA 0.207 5.537 4.350 1.632 0.000 0.191 554 E C 1.599 178.205 176.600 0.010 0.000 1.041 554 E CA -0.066 56.373 56.400 0.064 0.000 0.883 554 E CB 0.135 29.868 29.700 0.054 0.000 1.024 554 E HN 0.761 nan 8.360 nan 0.000 0.470 555 G N 0.118 108.874 108.800 -0.072 0.000 2.920 555 G HA2 -0.010 4.929 3.960 1.632 0.000 0.208 555 G HA3 -0.010 4.929 3.960 1.632 0.000 0.208 555 G C 0.362 174.951 174.900 -0.519 0.000 1.159 555 G CA 0.117 45.049 45.100 -0.280 0.000 0.784 555 G HN 0.016 nan 8.290 nan 0.000 0.535 556 F N -0.857 119.096 119.950 0.005 0.000 2.725 556 F HA 0.745 6.249 4.527 1.628 0.000 0.215 556 F C 0.092 175.938 175.800 0.076 0.000 1.181 556 F CA -0.923 57.107 58.000 0.050 0.000 0.982 556 F CB 0.301 39.292 39.000 -0.016 0.000 2.121 556 F HN -0.114 nan 8.300 nan 0.000 0.589 557 I N -0.826 119.953 120.570 0.349 0.000 2.827 557 I HA 0.558 5.707 4.170 1.632 0.000 0.298 557 I C -0.388 175.900 176.117 0.284 0.000 1.235 557 I CA -0.659 60.781 61.300 0.233 0.000 1.021 557 I CB 1.712 39.798 38.000 0.143 0.000 1.259 557 I HN 0.445 nan 8.210 nan 0.000 0.427 558 G N 5.076 114.020 108.800 0.239 0.000 2.432 558 G HA2 0.471 5.410 3.960 1.632 0.000 0.257 558 G HA3 0.471 5.410 3.960 1.632 0.000 0.257 558 G C -1.281 173.798 174.900 0.299 0.000 1.238 558 G CA -0.288 44.944 45.100 0.220 0.000 0.838 558 G HN 0.615 nan 8.290 nan 0.000 0.547 559 L N 1.957 123.300 121.223 0.200 0.000 2.280 559 L HA 0.439 5.759 4.340 1.632 0.000 0.287 559 L C 0.650 177.511 176.870 -0.015 0.000 1.023 559 L CA -0.736 54.130 54.840 0.044 0.000 0.819 559 L CB 1.270 43.338 42.059 0.016 0.000 1.212 559 L HN 0.456 nan 8.230 nan 0.000 0.420 560 N N 1.632 120.300 118.700 -0.053 0.000 2.305 560 N HA 0.086 5.805 4.740 1.632 0.000 0.179 560 N C -0.260 175.227 175.510 -0.039 0.000 1.019 560 N CA 0.951 53.992 53.050 -0.014 0.000 0.869 560 N CB 0.204 38.703 38.487 0.021 0.000 1.000 560 N HN 0.726 nan 8.380 nan 0.000 0.431 561 S N -1.260 114.388 115.700 -0.086 0.000 2.567 561 S HA 0.586 6.035 4.470 1.632 0.000 0.270 561 S C -1.290 173.229 174.600 -0.135 0.000 1.152 561 S CA -0.913 57.232 58.200 -0.093 0.000 0.835 561 S CB 1.783 64.996 63.200 0.021 0.000 1.115 561 S HN -0.193 nan 8.310 nan 0.000 0.459 562 V N 2.175 121.962 119.914 -0.211 0.000 2.638 562 V HA 0.648 5.747 4.120 1.632 0.000 0.306 562 V C -1.215 174.691 176.094 -0.314 0.000 1.052 562 V CA -0.469 61.739 62.300 -0.154 0.000 0.885 562 V CB 1.539 33.310 31.823 -0.087 0.000 0.999 562 V HN 1.055 nan 8.190 nan 0.000 0.424 563 H N 1.394 120.450 119.070 -0.022 0.000 2.821 563 H HA 0.591 6.126 4.556 1.632 0.000 0.373 563 H C -0.786 174.508 175.328 -0.058 0.000 1.165 563 H CA -0.405 55.615 56.048 -0.048 0.000 1.154 563 H CB 1.776 31.510 29.762 -0.048 0.000 1.765 563 H HN 0.800 nan 8.280 nan 0.000 0.549 564 C N 4.121 123.436 119.300 0.025 0.000 2.255 564 C HA 0.684 6.124 4.460 1.632 0.000 0.326 564 C C -0.252 174.688 174.990 -0.084 0.000 1.258 564 C CA -0.356 58.634 59.018 -0.047 0.000 1.676 564 C CB -1.594 26.061 27.740 -0.143 0.000 2.314 564 C HN 0.618 nan 8.230 nan 0.000 0.509 565 V N 4.917 124.759 119.914 -0.120 0.000 2.715 565 V HA 0.684 5.783 4.120 1.632 0.000 0.310 565 V C -0.858 175.143 176.094 -0.155 0.000 1.054 565 V CA -0.468 61.683 62.300 -0.247 0.000 0.928 565 V CB 1.662 33.131 31.823 -0.590 0.000 1.007 565 V HN 0.945 nan 8.190 nan 0.000 0.437 566 Q N 1.837 121.566 119.800 -0.119 0.000 2.337 566 Q HA 0.770 6.089 4.340 1.632 0.000 0.270 566 Q C -0.445 175.631 176.000 0.126 0.000 1.043 566 Q CA 0.133 55.946 55.803 0.017 0.000 0.794 566 Q CB 2.021 30.755 28.738 -0.005 0.000 1.281 566 Q HN 1.737 nan 8.270 nan 0.000 0.446 567 G N 1.125 110.099 108.800 0.291 0.000 2.350 567 G HA2 0.176 5.116 3.960 1.632 0.000 0.304 567 G HA3 0.176 5.116 3.960 1.632 0.000 0.304 567 G C -1.131 174.065 174.900 0.494 0.000 1.421 567 G CA -0.320 45.007 45.100 0.378 0.000 0.934 567 G HN 0.765 nan 8.290 nan 0.000 0.632 568 S N -0.699 115.184 115.700 0.306 0.000 2.624 568 S HA 0.588 6.037 4.470 1.632 0.000 0.263 568 S C -0.012 174.646 174.600 0.097 0.000 1.287 568 S CA -0.504 57.865 58.200 0.281 0.000 0.990 568 S CB 1.147 64.446 63.200 0.164 0.000 0.950 568 S HN 0.856 nan 8.310 nan 0.000 0.561 569 Y N 2.233 122.484 120.300 -0.080 0.000 2.526 569 Y HA 0.282 5.811 4.550 1.631 0.000 0.330 569 Y C -2.156 173.467 175.900 -0.462 0.000 1.156 569 Y CA -1.431 56.420 58.100 -0.415 0.000 1.419 569 Y CB 0.054 38.397 38.460 -0.194 0.000 1.250 569 Y HN 0.505 nan 8.280 nan 0.000 0.540 570 P HA 0.022 nan 4.420 nan 0.000 0.264 570 P C -2.186 174.955 177.300 -0.265 0.000 1.193 570 P CA -0.849 61.938 63.100 -0.522 0.000 0.763 570 P CB 0.635 31.926 31.700 -0.681 0.000 0.810 571 P HA -0.102 nan 4.420 nan 0.000 0.218 571 P C 1.331 178.595 177.300 -0.059 0.000 1.148 571 P CA 1.205 64.265 63.100 -0.067 0.000 0.822 571 P CB -0.092 31.579 31.700 -0.049 0.000 0.784 572 L N -1.639 119.517 121.223 -0.111 0.000 2.141 572 L HA -0.140 5.179 4.340 1.632 0.000 0.209 572 L C 2.315 179.126 176.870 -0.098 0.000 1.094 572 L CA 1.106 55.890 54.840 -0.094 0.000 0.763 572 L CB -0.733 41.253 42.059 -0.121 0.000 0.908 572 L HN -0.010 nan 8.230 nan 0.000 0.437 573 L N -0.799 120.303 121.223 -0.201 0.000 2.109 573 L HA -0.193 5.126 4.340 1.632 0.000 0.207 573 L C 2.434 179.415 176.870 0.186 0.000 1.086 573 L CA 0.942 55.663 54.840 -0.198 0.000 0.760 573 L CB -0.378 41.336 42.059 -0.574 0.000 0.910 573 L HN 0.281 nan 8.230 nan 0.000 0.437 574 L N 0.038 121.369 121.223 0.181 0.000 2.083 574 L HA -0.238 5.081 4.340 1.632 0.000 0.209 574 L C 2.695 179.734 176.870 0.283 0.000 1.083 574 L CA 1.314 56.298 54.840 0.240 0.000 0.752 574 L CB -0.488 41.635 42.059 0.106 0.000 0.899 574 L HN 0.275 nan 8.230 nan 0.000 0.433 575 K N 0.487 120.998 120.400 0.184 0.000 2.057 575 K HA -0.186 5.113 4.320 1.632 0.000 0.207 575 K C 2.155 178.908 176.600 0.254 0.000 1.049 575 K CA 1.346 57.741 56.287 0.181 0.000 0.931 575 K CB -0.075 32.482 32.500 0.094 0.000 0.714 575 K HN 0.256 nan 8.250 nan 0.000 0.440 576 A N 0.409 123.391 122.820 0.270 0.000 1.902 576 A HA -0.188 5.111 4.320 1.632 0.000 0.217 576 A C 1.938 179.802 177.584 0.467 0.000 1.181 576 A CA 1.380 53.631 52.037 0.356 0.000 0.623 576 A CB -1.084 18.147 19.000 0.385 0.000 0.818 576 A HN 0.711 nan 8.150 nan 0.000 0.443 577 W N 1.179 122.683 121.300 0.340 0.000 2.335 577 W HA -0.197 5.441 4.660 1.630 0.000 0.311 577 W C 1.484 178.137 176.519 0.222 0.000 1.213 577 W CA 1.935 59.437 57.345 0.261 0.000 1.274 577 W CB 0.004 29.609 29.460 0.242 0.000 1.148 577 W HN 0.378 nan 8.180 nan 0.000 0.498 578 D N -1.495 119.246 120.400 0.568 0.000 2.117 578 D HA -0.258 5.361 4.640 1.632 0.000 0.197 578 D C 1.754 178.177 176.300 0.206 0.000 0.987 578 D CA 2.012 56.248 54.000 0.393 0.000 0.829 578 D CB -0.867 40.133 40.800 0.334 0.000 0.961 578 D HN 0.323 nan 8.370 nan 0.000 0.460 579 H N -0.686 118.475 119.070 0.151 0.000 2.353 579 H HA -0.177 5.358 4.556 1.632 0.000 0.300 579 H C 2.009 177.367 175.328 0.051 0.000 1.090 579 H CA 1.726 57.829 56.048 0.091 0.000 1.327 579 H CB -0.436 29.386 29.762 0.101 0.000 1.383 579 H HN 0.217 nan 8.280 nan 0.000 0.508 580 Y N 0.457 120.689 120.300 -0.114 0.000 2.181 580 Y HA -0.251 5.278 4.550 1.632 0.000 0.288 580 Y C 2.517 178.215 175.900 -0.337 0.000 1.146 580 Y CA 1.803 59.756 58.100 -0.246 0.000 1.164 580 Y CB -0.330 37.978 38.460 -0.254 0.000 0.982 580 Y HN 0.327 nan 8.280 nan 0.000 0.515 581 N N -0.473 118.120 118.700 -0.177 0.000 2.188 581 N HA -0.172 5.547 4.740 1.632 0.000 0.184 581 N C 1.725 177.125 175.510 -0.184 0.000 1.018 581 N CA 1.803 54.705 53.050 -0.248 0.000 0.858 581 N CB -0.368 37.927 38.487 -0.319 0.000 0.989 581 N HN 0.253 nan 8.380 nan 0.000 0.426 582 S N -1.530 114.074 115.700 -0.161 0.000 2.428 582 S HA -0.074 5.375 4.470 1.632 0.000 0.230 582 S C 1.739 176.205 174.600 -0.223 0.000 1.014 582 S CA 1.507 59.618 58.200 -0.148 0.000 0.957 582 S CB -0.317 62.821 63.200 -0.103 0.000 0.784 582 S HN 0.771 nan 8.310 nan 0.000 0.499 583 T N -0.352 113.995 114.554 -0.345 0.000 3.044 583 T HA 0.254 5.583 4.350 1.632 0.000 0.237 583 T C 1.561 176.055 174.700 -0.344 0.000 1.001 583 T CA 0.062 61.953 62.100 -0.348 0.000 1.160 583 T CB -0.127 68.474 68.868 -0.446 0.000 0.889 583 T HN 0.152 nan 8.240 nan 0.000 0.442 584 K N 0.908 121.004 120.400 -0.507 0.000 2.308 584 K HA 0.448 5.747 4.320 1.632 0.000 0.197 584 K C 0.818 177.192 176.600 -0.376 0.000 1.049 584 K CA 0.383 56.348 56.287 -0.536 0.000 0.991 584 K CB 0.304 32.213 32.500 -0.985 0.000 0.836 584 K HN 0.618 nan 8.250 nan 0.000 0.500 585 G N 1.639 110.245 108.800 -0.324 0.000 2.862 585 G HA2 -0.189 4.750 3.960 1.632 0.000 0.686 585 G HA3 -0.189 4.750 3.960 1.632 0.000 0.686 585 G C -0.716 174.130 174.900 -0.090 0.000 1.134 585 G CA -0.247 44.753 45.100 -0.167 0.000 0.791 585 G HN 0.117 nan 8.290 nan 0.000 0.592 586 S N 0.675 116.336 115.700 -0.066 0.000 2.532 586 S HA 0.816 6.265 4.470 1.632 0.000 0.301 586 S C 1.046 175.667 174.600 0.036 0.000 1.083 586 S CA 0.520 58.704 58.200 -0.028 0.000 1.025 586 S CB 1.707 64.737 63.200 -0.284 0.000 1.056 586 S HN 2.196 nan 8.310 nan 0.000 0.494 587 A N 3.775 126.628 122.820 0.056 0.000 2.345 587 A HA 0.358 5.657 4.320 1.632 0.000 0.225 587 A C 0.451 178.091 177.584 0.092 0.000 1.243 587 A CA -0.108 51.964 52.037 0.058 0.000 0.875 587 A CB -0.367 18.653 19.000 0.033 0.000 0.929 587 A HN 0.686 nan 8.150 nan 0.000 0.502 588 N N 0.705 119.514 118.700 0.182 0.000 2.485 588 N HA 0.288 6.007 4.740 1.632 0.000 0.280 588 N C -1.105 174.604 175.510 0.332 0.000 1.205 588 N CA -0.654 52.543 53.050 0.246 0.000 0.959 588 N CB 0.613 39.297 38.487 0.329 0.000 1.206 588 N HN 0.131 nan 8.380 nan 0.000 0.545 589 D N 0.535 121.054 120.400 0.197 0.000 2.382 589 D HA 0.020 5.639 4.640 1.632 0.000 0.245 589 D C 0.488 176.740 176.300 -0.080 0.000 1.120 589 D CA 0.035 54.095 54.000 0.099 0.000 0.890 589 D CB 1.072 41.893 40.800 0.035 0.000 1.201 589 D HN 0.244 nan 8.370 nan 0.000 0.433 590 R N 2.952 123.213 120.500 -0.399 0.000 2.484 590 R HA 0.036 5.355 4.340 1.632 0.000 0.293 590 R C -1.937 173.959 176.300 -0.674 0.000 1.023 590 R CA -0.811 54.582 56.100 -1.178 0.000 1.037 590 R CB 0.467 30.300 30.300 -0.778 0.000 0.951 590 R HN 0.174 nan 8.270 nan 0.000 0.418 591 P HA 0.094 nan 4.420 nan 0.000 0.212 591 P C -1.179 175.659 177.300 -0.769 0.000 1.816 591 P CA -0.120 62.481 63.100 -0.831 0.000 0.944 591 P CB 0.232 31.375 31.700 -0.929 0.000 1.896 592 D N -0.840 119.224 120.400 -0.559 0.000 2.431 592 D HA -0.013 5.606 4.640 1.632 0.000 0.213 592 D C 0.685 176.862 176.300 -0.205 0.000 1.130 592 D CA -0.359 53.473 54.000 -0.279 0.000 0.834 592 D CB -0.835 39.874 40.800 -0.152 0.000 0.985 592 D HN 0.255 nan 8.370 nan 0.000 0.504 593 F N -1.607 118.162 119.950 -0.302 0.000 2.678 593 F HA 0.471 5.976 4.527 1.630 0.000 0.305 593 F C -0.133 175.544 175.800 -0.205 0.000 1.090 593 F CA -1.359 56.482 58.000 -0.265 0.000 1.272 593 F CB -0.450 38.345 39.000 -0.341 0.000 1.060 593 F HN -0.350 nan 8.300 nan 0.000 0.576 594 F N 2.811 122.574 119.950 -0.313 0.000 2.429 594 F HA 0.369 5.875 4.527 1.631 0.000 0.348 594 F C 0.896 176.729 175.800 0.054 0.000 1.109 594 F CA -0.712 57.241 58.000 -0.078 0.000 1.232 594 F CB 0.485 39.501 39.000 0.028 0.000 1.157 594 F HN -0.206 nan 8.300 nan 0.000 0.564 595 K N 1.593 122.164 120.400 0.285 0.000 2.127 595 K HA 0.126 5.425 4.320 1.632 0.000 0.240 595 K C 0.763 177.481 176.600 0.196 0.000 1.024 595 K CA -0.384 56.017 56.287 0.189 0.000 0.918 595 K CB 0.474 33.058 32.500 0.140 0.000 1.108 595 K HN 0.579 nan 8.250 nan 0.000 0.485 596 D N -0.124 120.361 120.400 0.142 0.000 2.371 596 D HA -0.151 5.468 4.640 1.632 0.000 0.221 596 D C 0.520 176.891 176.300 0.118 0.000 0.986 596 D CA 0.687 54.769 54.000 0.136 0.000 0.899 596 D CB -0.085 40.772 40.800 0.095 0.000 0.902 596 D HN 0.536 nan 8.370 nan 0.000 0.530 597 D N -0.662 119.798 120.400 0.099 0.000 2.349 597 D HA -0.041 5.578 4.640 1.632 0.000 0.214 597 D C 0.535 176.862 176.300 0.044 0.000 1.063 597 D CA -0.326 53.712 54.000 0.064 0.000 0.847 597 D CB -0.445 40.382 40.800 0.044 0.000 0.933 597 D HN 0.097 nan 8.370 nan 0.000 0.513 598 Q N 1.034 120.877 119.800 0.072 0.000 2.300 598 Q HA 0.211 5.531 4.340 1.632 0.000 0.280 598 Q C -0.540 175.354 176.000 -0.177 0.000 1.033 598 Q CA 0.052 55.814 55.803 -0.068 0.000 0.903 598 Q CB 0.625 29.319 28.738 -0.073 0.000 1.195 598 Q HN 0.247 nan 8.270 nan 0.000 0.386 599 L N 4.747 125.787 121.223 -0.304 0.000 2.334 599 L HA 0.510 5.829 4.340 1.632 0.000 0.277 599 L C -0.553 175.965 176.870 -0.586 0.000 1.075 599 L CA -0.483 54.188 54.840 -0.282 0.000 0.804 599 L CB 0.536 42.497 42.059 -0.163 0.000 1.174 599 L HN 0.642 nan 8.230 nan 0.000 0.438 600 F N 2.071 121.944 119.950 -0.129 0.000 2.588 600 F HA 0.491 5.996 4.527 1.631 0.000 0.310 600 F C -0.130 175.630 175.800 -0.067 0.000 1.082 600 F CA -0.858 57.083 58.000 -0.098 0.000 0.929 600 F CB 1.830 40.745 39.000 -0.141 0.000 1.254 600 F HN 0.088 nan 8.300 nan 0.000 0.455 601 I N 3.209 123.902 120.570 0.205 0.000 2.353 601 I HA 0.377 5.526 4.170 1.632 0.000 0.293 601 I C -0.429 175.787 176.117 0.165 0.000 0.992 601 I CA -0.714 60.686 61.300 0.166 0.000 1.268 601 I CB 1.313 39.425 38.000 0.187 0.000 1.387 601 I HN 0.200 nan 8.210 nan 0.000 0.478 602 V N 7.601 127.584 119.914 0.115 0.000 2.378 602 V HA 0.422 5.521 4.120 1.632 0.000 0.288 602 V C 0.021 176.168 176.094 0.088 0.000 1.016 602 V CA -0.601 61.761 62.300 0.104 0.000 0.840 602 V CB 1.871 33.720 31.823 0.042 0.000 0.994 602 V HN 0.417 nan 8.190 nan 0.000 0.431 603 L N 4.411 125.672 121.223 0.062 0.000 2.296 603 L HA 0.608 5.928 4.340 1.632 0.000 0.286 603 L C 0.135 176.909 176.870 -0.160 0.000 1.023 603 L CA -0.279 54.490 54.840 -0.119 0.000 0.812 603 L CB 1.727 43.698 42.059 -0.146 0.000 1.223 603 L HN 0.634 nan 8.230 nan 0.000 0.421 604 E N 3.423 123.483 120.200 -0.233 0.000 2.113 604 E HA 0.432 5.761 4.350 1.632 0.000 0.273 604 E C -1.517 174.923 176.600 -0.267 0.000 0.924 604 E CA -0.596 55.737 56.400 -0.110 0.000 0.764 604 E CB 0.996 30.702 29.700 0.009 0.000 1.104 604 E HN 0.304 nan 8.360 nan 0.000 0.406 605 F N 1.915 121.936 119.950 0.118 0.000 2.470 605 F HA 0.218 5.724 4.527 1.631 0.000 0.329 605 F C 0.818 176.694 175.800 0.127 0.000 1.072 605 F CA -0.895 57.171 58.000 0.111 0.000 0.989 605 F CB 1.148 40.203 39.000 0.092 0.000 1.193 605 F HN 0.437 nan 8.300 nan 0.000 0.481 606 E N 1.986 122.378 120.200 0.320 0.000 2.502 606 E HA -0.082 5.247 4.350 1.632 0.000 0.261 606 E C -1.042 175.715 176.600 0.261 0.000 0.974 606 E CA -0.236 56.313 56.400 0.249 0.000 0.936 606 E CB 0.444 30.260 29.700 0.193 0.000 0.926 606 E HN 0.485 nan 8.360 nan 0.000 0.459 607 F N 4.383 124.403 119.950 0.116 0.000 2.471 607 F HA 0.340 5.847 4.527 1.634 0.000 0.365 607 F C 0.953 176.791 175.800 0.064 0.000 1.095 607 F CA 0.164 58.217 58.000 0.089 0.000 1.174 607 F CB 1.004 40.048 39.000 0.073 0.000 1.105 607 F HN 0.523 nan 8.300 nan 0.000 0.535 608 G N 3.103 111.555 108.800 -0.580 0.000 2.986 608 G HA2 0.438 5.377 3.960 1.632 0.000 0.213 608 G HA3 0.438 5.377 3.960 1.632 0.000 0.213 608 G C 0.639 175.252 174.900 -0.478 0.000 1.156 608 G CA 0.361 45.227 45.100 -0.390 0.000 0.763 608 G HN 1.345 nan 8.290 nan 0.000 0.547 609 G N -0.004 108.225 108.800 -0.952 0.000 2.408 609 G HA2 -0.080 4.859 3.960 1.632 0.000 0.204 609 G HA3 -0.080 4.859 3.960 1.632 0.000 0.204 609 G C -0.932 173.759 174.900 -0.348 0.000 1.186 609 G CA -0.390 44.439 45.100 -0.452 0.000 1.139 609 G HN 0.342 nan 8.290 nan 0.000 0.563 610 I N 2.865 123.356 120.570 -0.131 0.000 2.441 610 I HA 0.333 5.482 4.170 1.632 0.000 0.295 610 I C 0.157 176.213 176.117 -0.102 0.000 0.994 610 I CA -0.727 60.529 61.300 -0.073 0.000 1.144 610 I CB 1.298 39.286 38.000 -0.020 0.000 1.314 610 I HN 0.795 nan 8.210 nan 0.000 0.445 611 D N 4.792 125.127 120.400 -0.108 0.000 2.357 611 D HA -0.016 5.603 4.640 1.632 0.000 0.242 611 D C 1.069 177.284 176.300 -0.142 0.000 1.153 611 D CA -0.537 53.392 54.000 -0.118 0.000 0.918 611 D CB 1.962 42.693 40.800 -0.115 0.000 1.181 611 D HN 0.335 nan 8.370 nan 0.000 0.435 612 L N 0.925 122.083 121.223 -0.109 0.000 2.083 612 L HA -0.183 5.136 4.340 1.632 0.000 0.209 612 L C 2.381 179.061 176.870 -0.317 0.000 1.083 612 L CA 1.953 56.741 54.840 -0.086 0.000 0.752 612 L CB -0.975 41.141 42.059 0.095 0.000 0.899 612 L HN 0.730 nan 8.230 nan 0.000 0.433 613 E N -0.887 118.900 120.200 -0.688 0.000 2.058 613 E HA -0.309 5.020 4.350 1.632 0.000 0.194 613 E C 2.119 178.288 176.600 -0.717 0.000 0.997 613 E CA 1.731 57.297 56.400 -1.391 0.000 0.801 613 E CB -0.199 28.531 29.700 -1.616 0.000 0.746 613 E HN 0.698 nan 8.360 nan 0.000 0.450 614 Q N -0.958 118.592 119.800 -0.416 0.000 2.297 614 Q HA -0.037 5.282 4.340 1.632 0.000 0.204 614 Q C 1.552 177.434 176.000 -0.197 0.000 0.962 614 Q CA 0.850 56.502 55.803 -0.252 0.000 0.879 614 Q CB 0.169 28.812 28.738 -0.158 0.000 0.947 614 Q HN 0.363 nan 8.270 nan 0.000 0.462 615 M N 0.311 119.795 119.600 -0.194 0.000 2.563 615 M HA 0.033 5.492 4.480 1.632 0.000 0.231 615 M C 1.451 177.663 176.300 -0.146 0.000 1.136 615 M CA 0.629 55.850 55.300 -0.132 0.000 1.026 615 M CB -0.251 32.297 32.600 -0.087 0.000 1.597 615 M HN 0.229 nan 8.290 nan 0.000 0.495 616 R N 0.439 120.818 120.500 -0.201 0.000 2.193 616 R HA -0.074 5.245 4.340 1.632 0.000 0.229 616 R C 1.306 177.495 176.300 -0.184 0.000 1.110 616 R CA 1.896 57.901 56.100 -0.160 0.000 0.988 616 R CB -0.919 29.305 30.300 -0.127 0.000 0.871 616 R HN 0.346 nan 8.270 nan 0.000 0.458 617 T N -2.876 111.586 114.554 -0.152 0.000 3.092 617 T HA 0.307 5.636 4.350 1.632 0.000 0.258 617 T C 1.055 175.689 174.700 -0.110 0.000 1.031 617 T CA -0.559 61.459 62.100 -0.137 0.000 0.925 617 T CB 0.501 69.315 68.868 -0.089 0.000 1.036 617 T HN 0.048 nan 8.240 nan 0.000 0.544 618 K N 0.815 121.154 120.400 -0.102 0.000 2.373 618 K HA 0.407 5.706 4.320 1.632 0.000 0.200 618 K C 0.442 177.034 176.600 -0.013 0.000 1.054 618 K CA -0.112 56.145 56.287 -0.049 0.000 1.065 618 K CB 0.619 33.094 32.500 -0.042 0.000 0.886 618 K HN 0.423 nan 8.250 nan 0.000 0.546 619 L N 0.891 122.101 121.223 -0.021 0.000 2.417 619 L HA 0.123 5.442 4.340 1.632 0.000 0.268 619 L C 1.952 178.943 176.870 0.203 0.000 1.158 619 L CA -0.124 54.771 54.840 0.093 0.000 0.819 619 L CB 1.101 43.251 42.059 0.152 0.000 1.112 619 L HN 0.028 nan 8.230 nan 0.000 0.458 620 S N 0.943 116.754 115.700 0.185 0.000 2.345 620 S HA -0.059 5.390 4.470 1.632 0.000 0.220 620 S C 0.720 175.438 174.600 0.198 0.000 1.031 620 S CA 1.059 59.350 58.200 0.152 0.000 0.996 620 S CB 0.156 63.406 63.200 0.083 0.000 0.882 620 S HN 0.883 nan 8.310 nan 0.000 0.445 621 S N -1.593 114.211 115.700 0.173 0.000 2.703 621 S HA 0.419 5.868 4.470 1.632 0.000 0.273 621 S C 0.382 174.696 174.600 -0.478 0.000 1.178 621 S CA -0.566 57.556 58.200 -0.131 0.000 0.838 621 S CB 0.135 63.261 63.200 -0.123 0.000 1.178 621 S HN 0.196 nan 8.310 nan 0.000 0.494 622 L N 0.889 121.620 121.223 -0.819 0.000 2.191 622 L HA -0.012 5.307 4.340 1.632 0.000 0.212 622 L C 2.966 179.699 176.870 -0.229 0.000 1.103 622 L CA 1.616 56.093 54.840 -0.606 0.000 0.769 622 L CB -0.886 40.876 42.059 -0.495 0.000 0.908 622 L HN 0.910 nan 8.230 nan 0.000 0.438 623 A N -0.333 122.391 122.820 -0.159 0.000 1.933 623 A HA -0.198 5.102 4.320 1.632 0.000 0.218 623 A C 2.345 179.918 177.584 -0.018 0.000 1.175 623 A CA 2.262 54.258 52.037 -0.069 0.000 0.628 623 A CB -0.788 18.182 19.000 -0.050 0.000 0.814 623 A HN 0.398 nan 8.150 nan 0.000 0.444 624 T N 0.349 114.906 114.554 0.006 0.000 2.788 624 T HA 0.005 5.334 4.350 1.632 0.000 0.268 624 T C 2.184 176.935 174.700 0.085 0.000 1.044 624 T CA 1.442 63.578 62.100 0.061 0.000 1.139 624 T CB -0.412 68.521 68.868 0.110 0.000 0.867 624 T HN 0.590 nan 8.240 nan 0.000 0.454 625 A N 1.627 124.509 122.820 0.103 0.000 1.930 625 A HA -0.076 5.223 4.320 1.632 0.000 0.217 625 A C 2.237 179.858 177.584 0.063 0.000 1.175 625 A CA 1.848 53.963 52.037 0.130 0.000 0.627 625 A CB -0.516 18.594 19.000 0.184 0.000 0.815 625 A HN 0.492 nan 8.150 nan 0.000 0.443 626 K N -0.332 120.077 120.400 0.015 0.000 2.057 626 K HA -0.128 5.171 4.320 1.632 0.000 0.207 626 K C 2.335 178.979 176.600 0.073 0.000 1.049 626 K CA 1.562 57.850 56.287 0.001 0.000 0.931 626 K CB -0.260 32.221 32.500 -0.032 0.000 0.714 626 K HN 0.391 nan 8.250 nan 0.000 0.440 627 S N 0.565 116.307 115.700 0.070 0.000 2.359 627 S HA -0.142 5.307 4.470 1.632 0.000 0.224 627 S C 1.919 176.557 174.600 0.064 0.000 1.035 627 S CA 1.459 59.704 58.200 0.074 0.000 1.018 627 S CB -0.314 62.908 63.200 0.035 0.000 0.876 627 S HN 0.369 nan 8.310 nan 0.000 0.448 628 I N 1.267 121.872 120.570 0.057 0.000 2.163 628 I HA -0.204 4.945 4.170 1.632 0.000 0.243 628 I C 2.281 178.433 176.117 0.058 0.000 1.085 628 I CA 1.235 62.563 61.300 0.047 0.000 1.347 628 I CB -0.381 37.658 38.000 0.065 0.000 1.044 628 I HN 0.320 nan 8.210 nan 0.000 0.408 629 L N -0.441 120.834 121.223 0.087 0.000 2.079 629 L HA -0.287 5.032 4.340 1.632 0.000 0.210 629 L C 2.637 179.576 176.870 0.114 0.000 1.081 629 L CA 1.664 56.572 54.840 0.112 0.000 0.752 629 L CB -0.860 41.240 42.059 0.069 0.000 0.896 629 L HN 0.378 nan 8.230 nan 0.000 0.433 630 H N -0.466 118.598 119.070 -0.010 0.000 2.357 630 H HA -0.154 5.380 4.556 1.631 0.000 0.301 630 H C 2.413 177.552 175.328 -0.316 0.000 1.082 630 H CA 1.267 57.167 56.048 -0.245 0.000 1.342 630 H CB 0.333 30.044 29.762 -0.084 0.000 1.389 630 H HN 0.363 nan 8.280 nan 0.000 0.511 631 Q N 0.240 120.004 119.800 -0.060 0.000 2.050 631 Q HA -0.151 5.168 4.340 1.632 0.000 0.202 631 Q C 2.550 178.446 176.000 -0.174 0.000 0.980 631 Q CA 1.404 57.111 55.803 -0.159 0.000 0.840 631 Q CB 0.076 28.747 28.738 -0.112 0.000 0.898 631 Q HN 0.511 nan 8.270 nan 0.000 0.424 632 L N -0.007 121.155 121.223 -0.101 0.000 2.017 632 L HA -0.200 5.119 4.340 1.632 0.000 0.208 632 L C 2.485 179.308 176.870 -0.078 0.000 1.073 632 L CA 1.351 56.139 54.840 -0.086 0.000 0.745 632 L CB -0.703 41.357 42.059 0.002 0.000 0.894 632 L HN 0.257 nan 8.230 nan 0.000 0.432 633 T N -0.138 114.369 114.554 -0.078 0.000 2.708 633 T HA -0.189 5.140 4.350 1.632 0.000 0.266 633 T C 2.010 176.599 174.700 -0.185 0.000 1.037 633 T CA 1.366 63.410 62.100 -0.093 0.000 1.146 633 T CB -0.308 68.445 68.868 -0.192 0.000 0.865 633 T HN 0.448 nan 8.240 nan 0.000 0.435 634 A N 1.439 124.053 122.820 -0.343 0.000 1.877 634 A HA -0.109 5.190 4.320 1.632 0.000 0.216 634 A C 2.629 180.007 177.584 -0.343 0.000 1.186 634 A CA 2.034 53.745 52.037 -0.542 0.000 0.620 634 A CB -0.932 17.452 19.000 -1.028 0.000 0.822 634 A HN 0.445 nan 8.150 nan 0.000 0.443 635 S N -0.098 115.448 115.700 -0.257 0.000 2.368 635 S HA -0.101 5.348 4.470 1.632 0.000 0.225 635 S C 1.820 176.474 174.600 0.088 0.000 1.030 635 S CA 1.523 59.616 58.200 -0.179 0.000 0.999 635 S CB -0.469 62.438 63.200 -0.488 0.000 0.844 635 S HN 0.497 nan 8.310 nan 0.000 0.459 636 L N 1.099 122.388 121.223 0.111 0.000 2.093 636 L HA -0.098 5.221 4.340 1.632 0.000 0.208 636 L C 2.767 179.799 176.870 0.270 0.000 1.085 636 L CA 1.080 56.116 54.840 0.327 0.000 0.755 636 L CB -0.676 41.556 42.059 0.288 0.000 0.904 636 L HN 0.313 nan 8.230 nan 0.000 0.435 637 A N -0.247 122.654 122.820 0.137 0.000 1.902 637 A HA -0.156 5.143 4.320 1.632 0.000 0.217 637 A C 2.349 180.020 177.584 0.146 0.000 1.181 637 A CA 1.835 53.949 52.037 0.129 0.000 0.623 637 A CB -0.849 18.181 19.000 0.050 0.000 0.818 637 A HN 0.180 nan 8.150 nan 0.000 0.443 638 V N -0.207 119.780 119.914 0.122 0.000 2.343 638 V HA -0.251 4.848 4.120 1.632 0.000 0.247 638 V C 3.029 179.200 176.094 0.129 0.000 1.051 638 V CA 1.997 64.380 62.300 0.139 0.000 1.036 638 V CB -1.160 30.752 31.823 0.148 0.000 0.654 638 V HN 0.622 nan 8.190 nan 0.000 0.451 639 A N -0.610 122.309 122.820 0.165 0.000 1.930 639 A HA -0.202 5.098 4.320 1.632 0.000 0.217 639 A C 2.158 179.841 177.584 0.166 0.000 1.175 639 A CA 1.623 53.686 52.037 0.043 0.000 0.627 639 A CB -0.406 18.473 19.000 -0.201 0.000 0.815 639 A HN 0.615 nan 8.150 nan 0.000 0.443 640 E N -0.134 120.228 120.200 0.271 0.000 2.051 640 E HA -0.135 5.194 4.350 1.632 0.000 0.192 640 E C 2.325 179.024 176.600 0.165 0.000 0.991 640 E CA 1.046 57.619 56.400 0.288 0.000 0.799 640 E CB -0.286 29.617 29.700 0.339 0.000 0.748 640 E HN 0.616 nan 8.360 nan 0.000 0.449 641 A N 1.167 124.070 122.820 0.140 0.000 1.902 641 A HA -0.196 5.103 4.320 1.632 0.000 0.217 641 A C 2.319 179.930 177.584 0.045 0.000 1.181 641 A CA 2.045 54.140 52.037 0.096 0.000 0.623 641 A CB -0.473 18.589 19.000 0.104 0.000 0.818 641 A HN 0.336 nan 8.150 nan 0.000 0.443 642 S N -1.327 114.391 115.700 0.029 0.000 2.439 642 S HA 0.217 5.666 4.470 1.632 0.000 0.224 642 S C 1.239 175.815 174.600 -0.039 0.000 1.029 642 S CA 1.091 59.287 58.200 -0.007 0.000 0.946 642 S CB -0.152 63.036 63.200 -0.019 0.000 0.797 642 S HN 0.357 nan 8.310 nan 0.000 0.504 643 L N -0.386 120.811 121.223 -0.043 0.000 3.217 643 L HA 0.457 5.777 4.340 1.632 0.000 0.288 643 L C 0.049 176.860 176.870 -0.098 0.000 1.202 643 L CA -0.524 54.278 54.840 -0.063 0.000 1.027 643 L CB 0.218 42.233 42.059 -0.074 0.000 1.427 643 L HN 0.029 nan 8.230 nan 0.000 0.600 644 R N 0.572 120.966 120.500 -0.178 0.000 3.333 644 R HA -0.229 5.091 4.340 1.632 0.000 0.256 644 R C -0.314 175.879 176.300 -0.179 0.000 1.010 644 R CA 0.327 56.077 56.100 -0.583 0.000 0.680 644 R CB -1.824 27.845 30.300 -1.052 0.000 1.102 644 R HN 0.195 nan 8.270 nan 0.000 0.440 645 F N 1.243 121.186 119.950 -0.012 0.000 2.410 645 F HA 0.255 5.797 4.527 1.692 0.000 0.348 645 F C 0.427 176.377 175.800 0.249 0.000 1.106 645 F CA -0.394 57.650 58.000 0.073 0.000 1.163 645 F CB 0.798 39.785 39.000 -0.023 0.000 1.129 645 F HN 0.032 nan 8.300 nan 0.000 0.516 646 E N 4.872 124.725 120.200 -0.579 0.000 2.210 646 E HA 0.099 5.428 4.350 1.632 0.000 0.266 646 E C 0.201 176.173 176.600 -1.047 0.000 0.883 646 E CA -0.624 55.456 56.400 -0.534 0.000 0.761 646 E CB 1.364 31.034 29.700 -0.051 0.000 1.156 646 E HN 0.708 nan 8.360 nan 0.000 0.412 647 H N 4.247 122.851 119.070 -0.777 0.000 2.333 647 H HA 0.011 5.549 4.556 1.637 0.000 0.302 647 H C 0.524 175.761 175.328 -0.153 0.000 1.075 647 H CA 2.012 57.847 56.048 -0.355 0.000 1.348 647 H CB 0.385 30.157 29.762 0.018 0.000 1.393 647 H HN 0.649 nan 8.280 nan 0.000 0.509 648 R N -0.571 119.988 120.500 0.099 0.000 3.922 648 R HA -0.194 5.125 4.340 1.632 0.000 0.447 648 R C -0.489 175.923 176.300 0.187 0.000 1.035 648 R CA 1.217 57.496 56.100 0.299 0.000 1.289 648 R CB -1.499 28.995 30.300 0.325 0.000 1.906 648 R HN 0.358 nan 8.270 nan 0.000 0.540 649 D N -0.209 120.053 120.400 -0.230 0.000 3.216 649 D HA 0.113 5.733 4.640 1.632 0.000 0.348 649 D C -1.018 174.668 176.300 -1.023 0.000 1.407 649 D CA -0.340 53.365 54.000 -0.491 0.000 0.744 649 D CB 0.392 41.192 40.800 0.001 0.000 1.264 649 D HN 0.031 nan 8.370 nan 0.000 0.543 650 L N 2.873 122.851 121.223 -2.075 0.000 2.796 650 L HA 0.286 5.605 4.340 1.632 0.000 0.235 650 L C -0.019 176.359 176.870 -0.820 0.000 1.344 650 L CA -0.325 53.712 54.840 -1.339 0.000 1.245 650 L CB -1.255 40.228 42.059 -0.959 0.000 1.556 650 L HN 0.225 nan 8.230 nan 0.000 0.423 651 H N -1.454 117.232 119.070 -0.639 0.000 2.660 651 H HA 0.107 5.640 4.556 1.630 0.000 0.374 651 H C 0.700 176.202 175.328 0.289 0.000 1.291 651 H CA -0.209 55.784 56.048 -0.092 0.000 1.437 651 H CB 0.010 29.734 29.762 -0.063 0.000 1.509 651 H HN 0.428 nan 8.280 nan 0.000 0.614 652 W N 0.946 122.536 121.300 0.484 0.000 2.961 652 W HA 0.271 5.909 4.660 1.629 0.000 0.240 652 W C 1.089 177.720 176.519 0.186 0.000 1.305 652 W CA -0.136 57.362 57.345 0.255 0.000 1.465 652 W CB -1.406 28.158 29.460 0.174 0.000 1.135 652 W HN 0.679 nan 8.180 nan 0.000 0.688 653 G N 1.257 110.381 108.800 0.540 0.000 2.712 653 G HA2 -0.199 4.741 3.960 1.632 0.000 0.212 653 G HA3 -0.199 4.741 3.960 1.632 0.000 0.212 653 G C 1.113 176.047 174.900 0.057 0.000 1.142 653 G CA 0.208 45.451 45.100 0.239 0.000 0.789 653 G HN 0.153 nan 8.290 nan 0.000 0.535 654 N N 0.144 118.775 118.700 -0.115 0.000 2.251 654 N HA 0.157 5.876 4.740 1.632 0.000 0.217 654 N C -0.580 174.819 175.510 -0.185 0.000 1.124 654 N CA 0.062 52.959 53.050 -0.255 0.000 0.843 654 N CB 1.527 39.719 38.487 -0.491 0.000 1.024 654 N HN 0.016 nan 8.380 nan 0.000 0.501 655 V N 2.199 122.059 119.914 -0.090 0.000 2.350 655 V HA 0.408 5.508 4.120 1.632 0.000 0.285 655 V C -0.016 176.034 176.094 -0.073 0.000 1.014 655 V CA -0.667 61.593 62.300 -0.068 0.000 0.831 655 V CB 1.710 33.539 31.823 0.010 0.000 1.000 655 V HN 0.002 nan 8.190 nan 0.000 0.433 656 L N 5.831 126.990 121.223 -0.107 0.000 2.334 656 L HA 0.673 5.992 4.340 1.632 0.000 0.275 656 L C -0.646 176.164 176.870 -0.100 0.000 1.036 656 L CA -0.626 54.138 54.840 -0.126 0.000 0.807 656 L CB 1.718 43.662 42.059 -0.191 0.000 1.231 656 L HN 0.387 nan 8.230 nan 0.000 0.438 657 L N 2.891 124.060 121.223 -0.089 0.000 2.362 657 L HA 0.588 5.908 4.340 1.632 0.000 0.275 657 L C -0.493 176.346 176.870 -0.052 0.000 0.998 657 L CA -0.547 54.259 54.840 -0.056 0.000 0.820 657 L CB 2.073 44.113 42.059 -0.032 0.000 1.270 657 L HN 0.536 nan 8.230 nan 0.000 0.415 658 K N 1.850 122.231 120.400 -0.032 0.000 2.443 658 K HA 0.364 5.663 4.320 1.632 0.000 0.252 658 K C -0.922 175.687 176.600 0.014 0.000 0.933 658 K CA -0.714 55.571 56.287 -0.002 0.000 0.792 658 K CB 2.185 34.683 32.500 -0.004 0.000 1.185 658 K HN 0.249 nan 8.250 nan 0.000 0.425 659 K N 1.285 121.702 120.400 0.028 0.000 2.485 659 K HA 0.085 5.384 4.320 1.632 0.000 0.277 659 K C 0.065 176.683 176.600 0.029 0.000 0.990 659 K CA 0.001 56.305 56.287 0.028 0.000 0.994 659 K CB 1.269 33.789 32.500 0.032 0.000 0.906 659 K HN 0.714 nan 8.250 nan 0.000 0.488 660 T N -0.375 114.194 114.554 0.025 0.000 2.909 660 T HA 0.304 5.633 4.350 1.632 0.000 0.299 660 T C 0.938 175.653 174.700 0.025 0.000 1.073 660 T CA -0.192 61.924 62.100 0.026 0.000 0.999 660 T CB 1.353 70.236 68.868 0.025 0.000 1.098 660 T HN 0.531 nan 8.240 nan 0.000 0.477 661 S N 3.406 119.122 115.700 0.026 0.000 2.558 661 S HA 0.266 5.715 4.470 1.632 0.000 0.217 661 S C 0.770 175.385 174.600 0.025 0.000 0.975 661 S CA -0.297 57.917 58.200 0.024 0.000 0.912 661 S CB -0.596 62.618 63.200 0.023 0.000 0.776 661 S HN 0.642 nan 8.310 nan 0.000 0.526 662 L N 2.040 123.281 121.223 0.029 0.000 2.455 662 L HA 0.200 5.519 4.340 1.632 0.000 0.272 662 L C 1.430 178.315 176.870 0.026 0.000 1.174 662 L CA -0.193 54.668 54.840 0.035 0.000 0.869 662 L CB 0.451 42.539 42.059 0.048 0.000 1.130 662 L HN 0.161 nan 8.230 nan 0.000 0.474 663 K N 2.232 122.647 120.400 0.025 0.000 2.186 663 K HA 0.067 5.366 4.320 1.632 0.000 0.202 663 K C 0.022 176.619 176.600 -0.005 0.000 1.052 663 K CA 0.949 57.243 56.287 0.012 0.000 0.965 663 K CB 0.194 32.702 32.500 0.013 0.000 0.746 663 K HN 0.492 nan 8.250 nan 0.000 0.457 664 K N 1.078 121.474 120.400 -0.006 0.000 2.371 664 K HA 0.418 5.717 4.320 1.632 0.000 0.251 664 K C -0.908 175.659 176.600 -0.056 0.000 0.934 664 K CA -0.492 55.753 56.287 -0.070 0.000 0.798 664 K CB 2.328 34.748 32.500 -0.133 0.000 1.204 664 K HN -0.113 nan 8.250 nan 0.000 0.427 665 L N 2.337 123.500 121.223 -0.100 0.000 2.334 665 L HA 0.490 5.810 4.340 1.632 0.000 0.272 665 L C -0.033 176.761 176.870 -0.127 0.000 1.020 665 L CA -1.026 53.804 54.840 -0.017 0.000 0.812 665 L CB 1.168 43.224 42.059 -0.006 0.000 1.264 665 L HN 0.473 nan 8.230 nan 0.000 0.439 666 H N 1.365 120.444 119.070 0.015 0.000 2.492 666 H HA 0.494 6.029 4.556 1.631 0.000 0.345 666 H C -1.381 173.991 175.328 0.073 0.000 1.136 666 H CA -0.422 55.621 56.048 -0.010 0.000 1.202 666 H CB 2.333 32.075 29.762 -0.032 0.000 1.524 666 H HN 0.565 nan 8.280 nan 0.000 0.506 667 Y N -1.088 119.243 120.300 0.053 0.000 2.588 667 Y HA 0.546 6.077 4.550 1.635 0.000 0.343 667 Y C -1.220 174.708 175.900 0.047 0.000 1.065 667 Y CA -1.004 57.119 58.100 0.038 0.000 1.038 667 Y CB 1.343 39.801 38.460 -0.003 0.000 1.297 667 Y HN 0.344 nan 8.280 nan 0.000 0.467 668 T N 3.863 118.489 114.554 0.121 0.000 2.841 668 T HA 0.537 5.866 4.350 1.632 0.000 0.285 668 T C -1.754 173.058 174.700 0.187 0.000 0.991 668 T CA -0.419 61.707 62.100 0.043 0.000 0.966 668 T CB 1.417 70.305 68.868 0.032 0.000 0.962 668 T HN 0.745 nan 8.240 nan 0.000 0.438 669 L N 4.095 125.423 121.223 0.175 0.000 2.343 669 L HA 0.523 5.842 4.340 1.632 0.000 0.278 669 L C -0.020 176.922 176.870 0.120 0.000 0.996 669 L CA -0.085 54.875 54.840 0.201 0.000 0.831 669 L CB 0.703 42.936 42.059 0.290 0.000 1.232 669 L HN 0.600 nan 8.230 nan 0.000 0.413 670 N N 4.654 123.412 118.700 0.097 0.000 2.698 670 N HA -0.238 5.481 4.740 1.632 0.000 0.258 670 N C 1.030 176.572 175.510 0.053 0.000 0.978 670 N CA 1.335 54.427 53.050 0.069 0.000 0.777 670 N CB -0.906 37.625 38.487 0.072 0.000 0.907 670 N HN 1.217 nan 8.380 nan 0.000 0.543 671 G N -1.108 107.719 108.800 0.045 0.000 2.199 671 G HA2 -0.361 4.579 3.960 1.632 0.000 0.254 671 G HA3 -0.361 4.579 3.960 1.632 0.000 0.254 671 G C 0.015 174.925 174.900 0.016 0.000 0.982 671 G CA 0.737 45.854 45.100 0.027 0.000 0.632 671 G HN 0.651 nan 8.290 nan 0.000 0.529 672 K N 1.196 121.607 120.400 0.018 0.000 2.240 672 K HA 0.600 5.899 4.320 1.632 0.000 0.271 672 K C -0.274 176.284 176.600 -0.070 0.000 1.018 672 K CA -0.315 55.967 56.287 -0.008 0.000 0.874 672 K CB 0.768 33.276 32.500 0.014 0.000 1.098 672 K HN 0.075 nan 8.250 nan 0.000 0.458 673 S N 1.775 117.416 115.700 -0.098 0.000 2.525 673 S HA 0.380 5.829 4.470 1.632 0.000 0.278 673 S C -0.840 173.598 174.600 -0.271 0.000 1.234 673 S CA -0.596 57.494 58.200 -0.184 0.000 1.058 673 S CB 1.547 64.703 63.200 -0.073 0.000 0.983 673 S HN 0.625 nan 8.310 nan 0.000 0.495 674 S N 1.089 116.454 115.700 -0.559 0.000 2.697 674 S HA 0.826 6.275 4.470 1.632 0.000 0.289 674 S C -0.341 173.967 174.600 -0.487 0.000 1.149 674 S CA -0.980 56.926 58.200 -0.489 0.000 0.850 674 S CB 1.961 64.865 63.200 -0.493 0.000 1.151 674 S HN 0.813 nan 8.310 nan 0.000 0.491 675 T N -1.067 113.307 114.554 -0.301 0.000 2.916 675 T HA 0.826 6.155 4.350 1.632 0.000 0.292 675 T C -0.917 173.671 174.700 -0.188 0.000 1.055 675 T CA -0.692 61.214 62.100 -0.323 0.000 1.009 675 T CB 0.746 69.369 68.868 -0.409 0.000 1.118 675 T HN 0.477 nan 8.240 nan 0.000 0.497 676 I N 1.720 122.162 120.570 -0.214 0.000 2.499 676 I HA 0.386 5.535 4.170 1.632 0.000 0.288 676 I C -2.721 173.304 176.117 -0.153 0.000 1.048 676 I CA -2.869 58.272 61.300 -0.266 0.000 1.062 676 I CB 2.714 40.459 38.000 -0.425 0.000 1.238 676 I HN 0.410 nan 8.210 nan 0.000 0.426 677 P HA 0.040 nan 4.420 nan 0.000 0.267 677 P C 0.670 177.948 177.300 -0.037 0.000 1.205 677 P CA -0.040 63.034 63.100 -0.043 0.000 0.765 677 P CB 0.773 32.469 31.700 -0.007 0.000 0.828 678 S N 1.652 117.336 115.700 -0.027 0.000 2.436 678 S HA -0.101 5.348 4.470 1.632 0.000 0.228 678 S C 0.876 175.476 174.600 -0.001 0.000 1.014 678 S CA 0.503 58.693 58.200 -0.018 0.000 0.950 678 S CB -1.252 61.944 63.200 -0.007 0.000 0.784 678 S HN 0.551 nan 8.310 nan 0.000 0.504 679 C N 1.555 120.858 119.300 0.005 0.000 4.274 679 C HA -0.018 5.421 4.460 1.632 0.000 0.297 679 C C 1.736 176.737 174.990 0.018 0.000 1.446 679 C CA 0.406 59.433 59.018 0.014 0.000 2.016 679 C CB -2.780 24.973 27.740 0.021 0.000 1.273 679 C HN 1.573 nan 8.230 nan 0.000 0.782 680 G N -1.315 107.493 108.800 0.014 0.000 2.148 680 G HA2 -0.258 4.681 3.960 1.632 0.000 0.254 680 G HA3 -0.258 4.681 3.960 1.632 0.000 0.254 680 G C -0.245 174.665 174.900 0.016 0.000 0.981 680 G CA 0.452 45.562 45.100 0.017 0.000 0.670 680 G HN 0.822 nan 8.290 nan 0.000 0.528 681 L N -0.436 120.794 121.223 0.012 0.000 2.408 681 L HA 0.638 5.958 4.340 1.632 0.000 0.268 681 L C -0.138 176.729 176.870 -0.004 0.000 0.986 681 L CA -1.128 53.716 54.840 0.007 0.000 0.820 681 L CB 2.163 44.228 42.059 0.010 0.000 1.303 681 L HN 0.127 nan 8.230 nan 0.000 0.411 682 Q N 2.254 122.049 119.800 -0.008 0.000 2.290 682 Q HA 0.497 5.816 4.340 1.632 0.000 0.259 682 Q C -1.344 174.633 176.000 -0.039 0.000 0.941 682 Q CA -0.402 55.389 55.803 -0.020 0.000 0.912 682 Q CB 1.877 30.611 28.738 -0.007 0.000 1.244 682 Q HN 0.411 nan 8.270 nan 0.000 0.441 683 V N 3.533 123.413 119.914 -0.057 0.000 2.509 683 V HA 0.549 5.649 4.120 1.632 0.000 0.284 683 V C -0.364 175.663 176.094 -0.111 0.000 1.047 683 V CA -0.481 61.772 62.300 -0.078 0.000 0.952 683 V CB 1.652 33.427 31.823 -0.079 0.000 0.988 683 V HN 0.856 nan 8.190 nan 0.000 0.469 684 S N 4.920 120.550 115.700 -0.116 0.000 2.519 684 S HA 0.631 6.080 4.470 1.632 0.000 0.309 684 S C -0.445 174.074 174.600 -0.135 0.000 1.100 684 S CA -0.413 57.710 58.200 -0.128 0.000 1.059 684 S CB 1.276 64.420 63.200 -0.092 0.000 1.008 684 S HN 0.523 nan 8.310 nan 0.000 0.478 685 I N 4.751 125.221 120.570 -0.166 0.000 2.365 685 I HA 0.456 5.606 4.170 1.632 0.000 0.291 685 I C 0.006 176.221 176.117 0.164 0.000 1.004 685 I CA -0.385 60.877 61.300 -0.063 0.000 1.311 685 I CB 0.606 38.532 38.000 -0.124 0.000 1.401 685 I HN 0.602 nan 8.210 nan 0.000 0.491 686 I N 1.738 122.320 120.570 0.020 0.000 3.145 686 I HA 0.682 5.831 4.170 1.632 0.000 0.313 686 I C -1.053 174.802 176.117 -0.436 0.000 1.122 686 I CA -0.880 60.253 61.300 -0.278 0.000 0.987 686 I CB 2.074 39.862 38.000 -0.354 0.000 1.236 686 I HN 0.518 nan 8.210 nan 0.000 0.453 687 D N 1.661 121.455 120.400 -1.011 0.000 4.248 687 D HA -0.189 5.430 4.640 1.632 0.000 0.248 687 D C -1.200 174.797 176.300 -0.505 0.000 1.056 687 D CA 0.558 54.170 54.000 -0.646 0.000 1.191 687 D CB -0.732 39.894 40.800 -0.290 0.000 0.870 687 D HN 0.618 nan 8.370 nan 0.000 0.410 688 Y N 1.194 121.469 120.300 -0.043 0.000 2.645 688 Y HA 0.255 5.777 4.550 1.620 0.000 0.307 688 Y C 2.247 178.102 175.900 -0.074 0.000 1.151 688 Y CA 0.125 58.170 58.100 -0.092 0.000 1.291 688 Y CB -0.168 38.310 38.460 0.030 0.000 1.135 688 Y HN 0.237 nan 8.280 nan 0.000 0.523 689 T N 0.138 114.690 114.554 -0.003 0.000 2.803 689 T HA -0.129 5.201 4.350 1.632 0.000 0.269 689 T C 1.569 176.261 174.700 -0.013 0.000 1.052 689 T CA 1.366 63.471 62.100 0.009 0.000 1.136 689 T CB -0.102 68.782 68.868 0.026 0.000 0.864 689 T HN 0.382 nan 8.240 nan 0.000 0.467 690 L N 0.645 121.850 121.223 -0.031 0.000 2.693 690 L HA 0.252 5.571 4.340 1.632 0.000 0.235 690 L C 0.680 177.565 176.870 0.025 0.000 1.127 690 L CA -0.172 54.660 54.840 -0.013 0.000 0.914 690 L CB 0.115 42.178 42.059 0.006 0.000 1.193 690 L HN 0.096 nan 8.230 nan 0.000 0.502 691 S N 0.466 116.163 115.700 -0.004 0.000 2.645 691 S HA 0.433 5.882 4.470 1.632 0.000 0.266 691 S C 0.098 174.749 174.600 0.084 0.000 1.258 691 S CA -0.396 57.784 58.200 -0.032 0.000 0.990 691 S CB 1.656 64.867 63.200 0.020 0.000 0.967 691 S HN 0.203 nan 8.310 nan 0.000 0.556 692 R N 0.560 121.076 120.500 0.027 0.000 2.651 692 R HA 0.627 5.946 4.340 1.632 0.000 0.278 692 R C -1.993 174.375 176.300 0.113 0.000 1.010 692 R CA -0.569 55.617 56.100 0.142 0.000 0.896 692 R CB 1.070 31.481 30.300 0.184 0.000 1.211 692 R HN 0.629 nan 8.270 nan 0.000 0.456 693 L N -0.589 120.716 121.223 0.137 0.000 2.933 693 L HA 0.709 6.029 4.340 1.632 0.000 0.271 693 L C -1.431 175.459 176.870 0.034 0.000 1.071 693 L CA -0.773 54.124 54.840 0.095 0.000 0.938 693 L CB 1.289 43.436 42.059 0.147 0.000 1.534 693 L HN 0.763 nan 8.230 nan 0.000 0.396 694 E N -0.690 119.495 120.200 -0.026 0.000 2.372 694 E HA 0.759 6.088 4.350 1.632 0.000 0.279 694 E C -1.540 175.031 176.600 -0.048 0.000 0.946 694 E CA -1.090 55.289 56.400 -0.035 0.000 0.769 694 E CB 2.491 32.149 29.700 -0.069 0.000 1.230 694 E HN 0.671 nan 8.360 nan 0.000 0.442 695 R N 1.340 121.822 120.500 -0.031 0.000 2.574 695 R HA 0.244 5.563 4.340 1.632 0.000 0.288 695 R C -1.136 175.150 176.300 -0.022 0.000 1.004 695 R CA -0.747 55.334 56.100 -0.032 0.000 0.895 695 R CB 1.255 31.538 30.300 -0.028 0.000 1.191 695 R HN 0.739 nan 8.270 nan 0.000 0.444 696 D N 1.825 122.210 120.400 -0.025 0.000 2.772 696 D HA -0.190 5.429 4.640 1.632 0.000 0.233 696 D C 0.766 177.058 176.300 -0.014 0.000 1.143 696 D CA 1.801 55.791 54.000 -0.017 0.000 0.700 696 D CB -0.702 40.092 40.800 -0.011 0.000 1.076 696 D HN 1.120 nan 8.370 nan 0.000 0.430 697 G N -0.790 107.997 108.800 -0.021 0.000 2.162 697 G HA2 -0.312 4.627 3.960 1.632 0.000 0.260 697 G HA3 -0.312 4.627 3.960 1.632 0.000 0.260 697 G C 0.257 175.155 174.900 -0.004 0.000 0.976 697 G CA 0.322 45.412 45.100 -0.017 0.000 0.655 697 G HN 0.468 nan 8.290 nan 0.000 0.533 698 I N 1.655 122.227 120.570 0.002 0.000 2.297 698 I HA 0.406 5.556 4.170 1.632 0.000 0.291 698 I C 0.706 176.844 176.117 0.034 0.000 1.033 698 I CA -1.191 60.122 61.300 0.022 0.000 1.253 698 I CB 0.989 39.002 38.000 0.021 0.000 1.396 698 I HN -0.114 nan 8.210 nan 0.000 0.476 699 V N 7.563 127.516 119.914 0.064 0.000 2.509 699 V HA 0.395 5.494 4.120 1.632 0.000 0.284 699 V C 0.282 176.502 176.094 0.210 0.000 1.047 699 V CA -0.609 61.750 62.300 0.098 0.000 0.952 699 V CB 2.168 34.020 31.823 0.048 0.000 0.988 699 V HN 0.421 nan 8.190 nan 0.000 0.469 700 V N 6.380 126.421 119.914 0.213 0.000 2.448 700 V HA 0.737 5.837 4.120 1.632 0.000 0.295 700 V C -0.526 175.776 176.094 0.348 0.000 1.025 700 V CA -0.377 62.058 62.300 0.224 0.000 0.859 700 V CB 1.247 33.128 31.823 0.098 0.000 0.988 700 V HN 0.854 nan 8.190 nan 0.000 0.431 701 F N 3.057 123.030 119.950 0.038 0.000 2.817 701 F HA 0.677 6.133 4.527 1.548 0.000 0.317 701 F C -0.951 174.870 175.800 0.035 0.000 1.168 701 F CA -1.618 56.418 58.000 0.061 0.000 0.911 701 F CB 1.010 40.081 39.000 0.119 0.000 1.337 701 F HN 0.447 nan 8.300 nan 0.000 0.464 702 C N 2.515 121.833 119.300 0.030 0.000 2.239 702 C HA 0.485 5.924 4.460 1.632 0.000 0.325 702 C C -0.458 174.463 174.990 -0.115 0.000 1.231 702 C CA -0.427 58.496 59.018 -0.158 0.000 1.652 702 C CB -1.001 26.687 27.740 -0.086 0.000 2.284 702 C HN 0.714 nan 8.230 nan 0.000 0.499 703 D N 3.910 124.119 120.400 -0.318 0.000 2.402 703 D HA 0.133 5.753 4.640 1.632 0.000 0.235 703 D C 0.980 177.202 176.300 -0.131 0.000 1.226 703 D CA -0.047 53.911 54.000 -0.069 0.000 0.918 703 D CB 0.941 41.674 40.800 -0.111 0.000 1.043 703 D HN 0.565 nan 8.370 nan 0.000 0.506 704 V N 1.710 121.427 119.914 -0.329 0.000 3.421 704 V HA 0.065 5.165 4.120 1.632 0.000 0.316 704 V C 1.740 177.734 176.094 -0.166 0.000 1.347 704 V CA 0.461 62.540 62.300 -0.369 0.000 1.183 704 V CB -0.574 30.882 31.823 -0.611 0.000 1.092 704 V HN 0.438 nan 8.190 nan 0.000 0.433 705 S N 0.471 116.173 115.700 0.003 0.000 2.442 705 S HA -0.057 5.393 4.470 1.632 0.000 0.236 705 S C 1.545 176.246 174.600 0.169 0.000 1.007 705 S CA 1.394 59.738 58.200 0.241 0.000 0.965 705 S CB -0.405 63.002 63.200 0.346 0.000 0.773 705 S HN 0.507 nan 8.310 nan 0.000 0.504 706 M N 1.478 121.147 119.600 0.115 0.000 2.383 706 M HA 0.354 5.813 4.480 1.632 0.000 0.247 706 M C -0.128 176.237 176.300 0.109 0.000 1.117 706 M CA -0.092 55.268 55.300 0.101 0.000 0.995 706 M CB -0.481 32.161 32.600 0.070 0.000 1.480 706 M HN 0.222 nan 8.290 nan 0.000 0.485 707 D N 1.902 122.386 120.400 0.140 0.000 2.295 707 D HA 0.303 5.922 4.640 1.632 0.000 0.248 707 D C 0.973 177.412 176.300 0.232 0.000 1.154 707 D CA 0.450 54.518 54.000 0.113 0.000 0.857 707 D CB 1.527 42.324 40.800 -0.004 0.000 1.117 707 D HN 0.368 nan 8.370 nan 0.000 0.468 708 E N 3.364 123.655 120.200 0.152 0.000 2.075 708 E HA -0.118 5.211 4.350 1.632 0.000 0.190 708 E C 1.359 178.045 176.600 0.144 0.000 0.969 708 E CA 0.728 57.239 56.400 0.185 0.000 0.815 708 E CB -0.400 29.364 29.700 0.107 0.000 0.776 708 E HN 0.502 nan 8.360 nan 0.000 0.457 709 D N 0.162 120.577 120.400 0.025 0.000 2.178 709 D HA -0.097 5.522 4.640 1.632 0.000 0.201 709 D C 1.949 178.165 176.300 -0.139 0.000 0.980 709 D CA 1.033 55.009 54.000 -0.040 0.000 0.842 709 D CB -0.232 40.533 40.800 -0.058 0.000 0.948 709 D HN 0.305 nan 8.370 nan 0.000 0.472 710 L N -0.078 120.956 121.223 -0.316 0.000 2.127 710 L HA -0.149 5.171 4.340 1.632 0.000 0.211 710 L C 1.300 177.782 176.870 -0.647 0.000 1.089 710 L CA 1.517 55.959 54.840 -0.663 0.000 0.757 710 L CB -0.451 40.973 42.059 -1.059 0.000 0.899 710 L HN -0.094 nan 8.230 nan 0.000 0.434 711 F N -1.589 118.398 119.950 0.062 0.000 2.693 711 F HA 0.191 5.664 4.527 1.575 0.000 0.303 711 F C 1.594 177.469 175.800 0.125 0.000 1.097 711 F CA 0.549 58.635 58.000 0.144 0.000 1.330 711 F CB -0.748 38.338 39.000 0.142 0.000 1.067 711 F HN 0.162 nan 8.300 nan 0.000 0.565 712 T N -2.745 111.901 114.554 0.154 0.000 3.252 712 T HA 0.430 5.759 4.350 1.632 0.000 0.286 712 T C 0.861 175.560 174.700 -0.003 0.000 1.013 712 T CA -0.235 61.921 62.100 0.093 0.000 0.914 712 T CB -0.207 68.697 68.868 0.060 0.000 1.131 712 T HN 0.098 nan 8.240 nan 0.000 0.529 713 G N 1.606 110.388 108.800 -0.031 0.000 2.572 713 G HA2 0.541 5.480 3.960 1.632 0.000 0.261 713 G HA3 0.541 5.480 3.960 1.632 0.000 0.261 713 G C -0.714 174.088 174.900 -0.164 0.000 1.197 713 G CA -0.231 44.649 45.100 -0.367 0.000 0.870 713 G HN 0.583 nan 8.290 nan 0.000 0.548 714 D N -2.976 117.246 120.400 -0.296 0.000 2.692 714 D HA 0.504 6.123 4.640 1.632 0.000 0.303 714 D C 0.587 176.936 176.300 0.083 0.000 1.278 714 D CA 0.149 54.165 54.000 0.027 0.000 0.852 714 D CB 0.792 41.616 40.800 0.039 0.000 1.375 714 D HN 1.662 nan 8.370 nan 0.000 0.453 715 G N -0.606 108.300 108.800 0.176 0.000 2.194 715 G HA2 -0.070 4.869 3.960 1.632 0.000 0.236 715 G HA3 -0.070 4.869 3.960 1.632 0.000 0.236 715 G C -0.342 174.712 174.900 0.257 0.000 0.987 715 G CA 0.408 45.618 45.100 0.183 0.000 0.635 715 G HN 0.846 nan 8.290 nan 0.000 0.520 716 D N -2.128 118.496 120.400 0.374 0.000 2.803 716 D HA 0.329 5.948 4.640 1.632 0.000 0.218 716 D C 0.553 177.024 176.300 0.285 0.000 1.245 716 D CA -0.666 53.507 54.000 0.289 0.000 0.821 716 D CB 0.746 41.699 40.800 0.255 0.000 1.626 716 D HN -0.064 nan 8.370 nan 0.000 0.487 717 Y N 2.694 123.037 120.300 0.072 0.000 2.384 717 Y HA -0.162 5.374 4.550 1.644 0.000 0.289 717 Y C 2.183 178.052 175.900 -0.050 0.000 1.152 717 Y CA 2.359 60.486 58.100 0.044 0.000 1.258 717 Y CB -0.035 38.446 38.460 0.035 0.000 0.979 717 Y HN 0.579 nan 8.280 nan 0.000 0.549 718 Q N -0.673 119.024 119.800 -0.172 0.000 2.118 718 Q HA -0.265 5.055 4.340 1.632 0.000 0.211 718 Q C 1.708 177.227 176.000 -0.801 0.000 0.998 718 Q CA 2.550 57.928 55.803 -0.707 0.000 0.872 718 Q CB -0.455 27.837 28.738 -0.744 0.000 0.925 718 Q HN 0.513 nan 8.270 nan 0.000 0.414 719 F N 0.680 120.586 119.950 -0.074 0.000 2.456 719 F HA -0.046 5.458 4.527 1.628 0.000 0.298 719 F C 1.862 177.680 175.800 0.029 0.000 1.104 719 F CA 0.661 58.717 58.000 0.094 0.000 1.435 719 F CB -0.098 39.008 39.000 0.177 0.000 1.078 719 F HN 0.105 nan 8.300 nan 0.000 0.546 720 D N 0.490 120.917 120.400 0.045 0.000 2.144 720 D HA -0.124 5.495 4.640 1.632 0.000 0.200 720 D C 2.464 178.646 176.300 -0.197 0.000 0.978 720 D CA 1.019 55.027 54.000 0.013 0.000 0.833 720 D CB -0.123 40.756 40.800 0.132 0.000 0.961 720 D HN 0.135 nan 8.370 nan 0.000 0.470 721 I N 0.805 121.005 120.570 -0.616 0.000 2.208 721 I HA -0.267 4.883 4.170 1.632 0.000 0.245 721 I C 2.244 178.116 176.117 -0.409 0.000 1.097 721 I CA 1.088 61.882 61.300 -0.844 0.000 1.363 721 I CB -1.410 35.520 38.000 -1.785 0.000 1.051 721 I HN 0.040 nan 8.210 nan 0.000 0.413 722 Y N 1.278 121.564 120.300 -0.024 0.000 2.165 722 Y HA -0.175 5.334 4.550 1.599 0.000 0.286 722 Y C 2.829 179.020 175.900 0.484 0.000 1.155 722 Y CA 1.197 59.455 58.100 0.263 0.000 1.164 722 Y CB -0.940 37.602 38.460 0.136 0.000 0.978 722 Y HN 0.132 nan 8.280 nan 0.000 0.513 723 R N -0.187 120.600 120.500 0.480 0.000 2.092 723 R HA -0.091 5.228 4.340 1.632 0.000 0.231 723 R C 2.171 178.580 176.300 0.182 0.000 1.119 723 R CA 1.290 57.611 56.100 0.370 0.000 0.970 723 R CB -0.549 29.909 30.300 0.264 0.000 0.864 723 R HN 0.345 nan 8.270 nan 0.000 0.440 724 L N 0.109 121.384 121.223 0.086 0.000 2.093 724 L HA -0.133 5.186 4.340 1.632 0.000 0.208 724 L C 2.507 179.388 176.870 0.017 0.000 1.085 724 L CA 1.145 55.995 54.840 0.017 0.000 0.755 724 L CB -0.276 41.747 42.059 -0.061 0.000 0.904 724 L HN 0.224 nan 8.230 nan 0.000 0.435 725 M N -0.337 119.302 119.600 0.065 0.000 2.086 725 M HA -0.262 5.198 4.480 1.632 0.000 0.261 725 M C 2.410 178.658 176.300 -0.087 0.000 1.067 725 M CA 1.792 57.132 55.300 0.067 0.000 1.116 725 M CB -0.381 32.407 32.600 0.313 0.000 1.348 725 M HN 0.118 nan 8.290 nan 0.000 0.407 726 K N 0.704 121.156 120.400 0.087 0.000 2.097 726 K HA -0.215 5.084 4.320 1.632 0.000 0.206 726 K C 2.021 178.508 176.600 -0.189 0.000 1.049 726 K CA 1.507 57.738 56.287 -0.093 0.000 0.933 726 K CB -0.037 32.421 32.500 -0.070 0.000 0.717 726 K HN 0.148 nan 8.250 nan 0.000 0.442 727 K N 0.666 121.005 120.400 -0.103 0.000 2.026 727 K HA -0.228 5.071 4.320 1.632 0.000 0.208 727 K C 2.049 178.546 176.600 -0.171 0.000 1.048 727 K CA 1.916 58.137 56.287 -0.109 0.000 0.929 727 K CB -0.072 32.399 32.500 -0.048 0.000 0.713 727 K HN 0.096 nan 8.250 nan 0.000 0.439 728 E N 1.361 121.453 120.200 -0.180 0.000 2.110 728 E HA -0.197 5.132 4.350 1.632 0.000 0.193 728 E C 1.131 177.409 176.600 -0.536 0.000 0.988 728 E CA 1.977 58.233 56.400 -0.240 0.000 0.804 728 E CB -0.174 29.471 29.700 -0.091 0.000 0.745 728 E HN 0.542 nan 8.360 nan 0.000 0.458 729 N N -0.571 117.721 118.700 -0.680 0.000 2.236 729 N HA 0.005 5.724 4.740 1.632 0.000 0.196 729 N C -0.374 174.797 175.510 -0.565 0.000 1.114 729 N CA 0.378 52.849 53.050 -0.965 0.000 0.859 729 N CB -0.044 37.825 38.487 -1.029 0.000 0.982 729 N HN 0.048 nan 8.380 nan 0.000 0.493 730 N N 0.934 119.401 118.700 -0.390 0.000 2.725 730 N HA -0.261 5.459 4.740 1.632 0.000 0.249 730 N C -0.553 174.832 175.510 -0.208 0.000 1.103 730 N CA 1.110 54.018 53.050 -0.236 0.000 0.707 730 N CB -1.651 36.736 38.487 -0.166 0.000 1.043 730 N HN 0.560 nan 8.380 nan 0.000 0.553 731 N N -0.732 117.790 118.700 -0.297 0.000 2.741 731 N HA -0.213 5.507 4.740 1.632 0.000 0.251 731 N C -0.945 174.497 175.510 -0.114 0.000 1.112 731 N CA 1.145 54.117 53.050 -0.129 0.000 0.750 731 N CB -0.631 37.885 38.487 0.048 0.000 1.119 731 N HN 0.502 nan 8.380 nan 0.000 0.561 732 R N -0.301 120.001 120.500 -0.330 0.000 2.278 732 R HA 0.181 5.500 4.340 1.632 0.000 0.322 732 R C 0.121 176.261 176.300 -0.267 0.000 1.058 732 R CA -0.422 55.586 56.100 -0.153 0.000 0.991 732 R CB -0.067 30.178 30.300 -0.092 0.000 1.140 732 R HN 0.280 nan 8.270 nan 0.000 0.518 733 W N 1.075 122.401 121.300 0.044 0.000 2.905 733 W HA 0.114 4.908 4.660 0.223 0.000 0.251 733 W C 1.886 178.151 176.519 -0.423 0.000 1.305 733 W CA 0.326 57.695 57.345 0.040 0.000 1.465 733 W CB 0.293 29.945 29.460 0.320 0.000 1.122 733 W HN 0.685 nan 8.180 nan 0.000 0.659 734 G N 0.149 108.568 108.800 -0.634 0.000 2.511 734 G HA2 -0.079 4.860 3.960 1.632 0.000 0.217 734 G HA3 -0.079 4.860 3.960 1.632 0.000 0.217 734 G C 0.529 175.185 174.900 -0.408 0.000 1.133 734 G CA -0.039 44.410 45.100 -1.085 0.000 0.792 734 G HN 0.185 nan 8.290 nan 0.000 0.539 735 E N -0.889 119.206 120.200 -0.176 0.000 2.392 735 E HA 0.205 5.534 4.350 1.632 0.000 0.256 735 E C -1.088 175.538 176.600 0.043 0.000 1.145 735 E CA -0.692 55.682 56.400 -0.043 0.000 0.929 735 E CB 0.811 30.539 29.700 0.046 0.000 0.998 735 E HN 0.147 nan 8.360 nan 0.000 0.442 736 Y N 1.901 122.092 120.300 -0.181 0.000 2.404 736 Y HA 0.130 5.646 4.550 1.609 0.000 0.344 736 Y C -0.847 174.858 175.900 -0.326 0.000 0.970 736 Y CA -0.529 57.476 58.100 -0.159 0.000 1.180 736 Y CB 0.296 38.683 38.460 -0.122 0.000 1.138 736 Y HN 0.410 nan 8.280 nan 0.000 0.510 737 H N 8.724 127.632 119.070 -0.270 0.000 2.569 737 H HA 0.210 5.734 4.556 1.613 0.000 0.247 737 H C -2.095 173.064 175.328 -0.281 0.000 1.346 737 H CA -1.640 54.237 56.048 -0.285 0.000 1.502 737 H CB 1.222 30.890 29.762 -0.157 0.000 1.512 737 H HN 0.552 nan 8.280 nan 0.000 0.502 738 P HA -0.159 nan 4.420 nan 0.000 0.234 738 P C 1.369 178.692 177.300 0.037 0.000 1.167 738 P CA 0.557 63.539 63.100 -0.196 0.000 0.763 738 P CB 0.077 31.605 31.700 -0.286 0.000 0.835 739 Y N 2.487 122.750 120.300 -0.062 0.000 2.384 739 Y HA -0.217 5.307 4.550 1.623 0.000 0.289 739 Y C 2.497 178.405 175.900 0.013 0.000 1.152 739 Y CA 1.703 59.797 58.100 -0.010 0.000 1.258 739 Y CB -0.793 37.653 38.460 -0.022 0.000 0.979 739 Y HN 0.071 nan 8.280 nan 0.000 0.549 740 S N -0.199 115.531 115.700 0.051 0.000 2.383 740 S HA -0.234 5.215 4.470 1.632 0.000 0.229 740 S C 1.844 176.507 174.600 0.105 0.000 1.030 740 S CA 1.467 59.690 58.200 0.038 0.000 1.002 740 S CB -0.619 62.685 63.200 0.173 0.000 0.829 740 S HN 0.541 nan 8.310 nan 0.000 0.467 741 N N 1.717 120.496 118.700 0.131 0.000 2.166 741 N HA -0.029 5.691 4.740 1.632 0.000 0.186 741 N C 1.814 177.385 175.510 0.102 0.000 1.019 741 N CA 1.393 54.556 53.050 0.188 0.000 0.856 741 N CB -0.856 37.748 38.487 0.195 0.000 0.993 741 N HN 0.382 nan 8.380 nan 0.000 0.426 742 V N 1.882 121.768 119.914 -0.047 0.000 2.295 742 V HA -0.177 4.922 4.120 1.632 0.000 0.246 742 V C 2.462 178.406 176.094 -0.251 0.000 1.049 742 V CA 1.175 63.382 62.300 -0.155 0.000 1.024 742 V CB -0.571 31.102 31.823 -0.250 0.000 0.648 742 V HN 0.215 nan 8.190 nan 0.000 0.447 743 L N -1.773 119.187 121.223 -0.438 0.000 2.012 743 L HA -0.220 5.099 4.340 1.632 0.000 0.210 743 L C 2.431 179.099 176.870 -0.337 0.000 1.073 743 L CA 2.156 56.724 54.840 -0.453 0.000 0.748 743 L CB -0.520 41.180 42.059 -0.598 0.000 0.891 743 L HN 0.380 nan 8.230 nan 0.000 0.431 744 W N -0.135 121.103 121.300 -0.103 0.000 2.381 744 W HA -0.140 5.466 4.660 1.577 0.000 0.301 744 W C 2.420 178.990 176.519 0.084 0.000 1.205 744 W CA 0.513 57.831 57.345 -0.045 0.000 1.285 744 W CB -0.296 29.125 29.460 -0.065 0.000 1.133 744 W HN 0.015 nan 8.180 nan 0.000 0.521 745 L N -0.862 120.516 121.223 0.258 0.000 2.079 745 L HA -0.297 5.023 4.340 1.632 0.000 0.210 745 L C 2.640 179.610 176.870 0.166 0.000 1.081 745 L CA 1.490 56.460 54.840 0.216 0.000 0.752 745 L CB -1.062 41.107 42.059 0.183 0.000 0.896 745 L HN 0.213 nan 8.230 nan 0.000 0.433 746 H N -0.743 118.311 119.070 -0.027 0.000 2.357 746 H HA -0.260 5.273 4.556 1.629 0.000 0.301 746 H C 2.297 177.698 175.328 0.122 0.000 1.082 746 H CA 2.176 58.184 56.048 -0.067 0.000 1.342 746 H CB -0.036 29.627 29.762 -0.165 0.000 1.389 746 H HN 0.413 nan 8.280 nan 0.000 0.511 747 Y N 1.346 121.654 120.300 0.014 0.000 2.165 747 Y HA -0.227 5.310 4.550 1.645 0.000 0.286 747 Y C 2.362 178.271 175.900 0.015 0.000 1.155 747 Y CA 1.652 59.753 58.100 0.002 0.000 1.164 747 Y CB -0.574 37.708 38.460 -0.296 0.000 0.978 747 Y HN 0.115 nan 8.280 nan 0.000 0.513 748 L N -0.528 120.711 121.223 0.027 0.000 2.109 748 L HA -0.179 5.140 4.340 1.632 0.000 0.207 748 L C 2.414 179.251 176.870 -0.055 0.000 1.086 748 L CA 1.674 56.475 54.840 -0.064 0.000 0.760 748 L CB -0.846 41.324 42.059 0.186 0.000 0.910 748 L HN 0.210 nan 8.230 nan 0.000 0.437 749 T N -1.142 113.438 114.554 0.043 0.000 2.746 749 T HA -0.249 5.081 4.350 1.632 0.000 0.267 749 T C 1.474 176.175 174.700 0.002 0.000 1.039 749 T CA 1.801 63.962 62.100 0.102 0.000 1.142 749 T CB -0.304 68.694 68.868 0.216 0.000 0.866 749 T HN 0.364 nan 8.240 nan 0.000 0.444 750 D N 0.773 121.130 120.400 -0.072 0.000 2.123 750 D HA -0.121 5.499 4.640 1.632 0.000 0.196 750 D C 2.231 178.372 176.300 -0.266 0.000 0.992 750 D CA 1.005 54.898 54.000 -0.178 0.000 0.833 750 D CB 0.055 40.759 40.800 -0.160 0.000 0.954 750 D HN 0.048 nan 8.370 nan 0.000 0.455 751 K N -0.194 119.971 120.400 -0.392 0.000 2.057 751 K HA -0.100 5.200 4.320 1.632 0.000 0.207 751 K C 2.247 178.733 176.600 -0.190 0.000 1.049 751 K CA 0.882 56.887 56.287 -0.470 0.000 0.931 751 K CB -0.390 31.653 32.500 -0.761 0.000 0.714 751 K HN 0.394 nan 8.250 nan 0.000 0.440 752 M N 0.329 119.886 119.600 -0.072 0.000 2.159 752 M HA -0.123 5.336 4.480 1.632 0.000 0.263 752 M C 2.086 178.445 176.300 0.098 0.000 1.063 752 M CA 1.381 56.725 55.300 0.074 0.000 1.110 752 M CB -0.224 32.453 32.600 0.129 0.000 1.374 752 M HN 0.012 nan 8.290 nan 0.000 0.411 753 L N -0.736 120.481 121.223 -0.010 0.000 2.418 753 L HA -0.105 5.214 4.340 1.632 0.000 0.218 753 L C 1.995 178.838 176.870 -0.045 0.000 1.125 753 L CA 0.900 55.721 54.840 -0.032 0.000 0.835 753 L CB -0.175 41.787 42.059 -0.162 0.000 0.953 753 L HN 0.259 nan 8.230 nan 0.000 0.454 754 K N -1.160 119.190 120.400 -0.083 0.000 2.403 754 K HA 0.134 5.433 4.320 1.632 0.000 0.199 754 K C 1.200 177.764 176.600 -0.058 0.000 1.199 754 K CA 0.135 56.370 56.287 -0.087 0.000 0.924 754 K CB 0.541 32.958 32.500 -0.138 0.000 1.137 754 K HN 0.153 nan 8.250 nan 0.000 0.510 755 Q N 0.112 119.872 119.800 -0.067 0.000 2.179 755 Q HA 0.281 5.601 4.340 1.632 0.000 0.213 755 Q C -0.336 175.700 176.000 0.060 0.000 0.833 755 Q CA -0.079 55.725 55.803 0.002 0.000 0.990 755 Q CB 0.895 29.599 28.738 -0.056 0.000 1.132 755 Q HN 0.117 nan 8.270 nan 0.000 0.493 756 M N 1.293 120.867 119.600 -0.043 0.000 2.436 756 M HA 0.360 5.820 4.480 1.632 0.000 0.331 756 M C 0.033 176.115 176.300 -0.364 0.000 1.135 756 M CA -0.332 54.819 55.300 -0.248 0.000 0.987 756 M CB 1.652 33.967 32.600 -0.476 0.000 1.687 756 M HN -0.073 nan 8.290 nan 0.000 0.445 757 T N -0.355 113.951 114.554 -0.414 0.000 2.829 757 T HA 0.777 6.106 4.350 1.632 0.000 0.280 757 T C -0.862 173.585 174.700 -0.422 0.000 0.999 757 T CA -0.513 61.416 62.100 -0.286 0.000 0.983 757 T CB 1.006 69.808 68.868 -0.110 0.000 0.968 757 T HN 0.335 nan 8.240 nan 0.000 0.446 758 F N 1.233 121.190 119.950 0.011 0.000 2.522 758 F HA 0.515 6.020 4.527 1.631 0.000 0.324 758 F C 1.647 177.449 175.800 0.005 0.000 1.077 758 F CA -1.292 56.713 58.000 0.008 0.000 0.944 758 F CB 2.194 41.198 39.000 0.006 0.000 1.175 758 F HN 0.558 nan 8.300 nan 0.000 0.468 759 K N 0.116 120.640 120.400 0.207 0.000 2.097 759 K HA -0.011 5.288 4.320 1.632 0.000 0.206 759 K C 0.170 176.833 176.600 0.105 0.000 1.049 759 K CA 1.131 57.486 56.287 0.114 0.000 0.933 759 K CB -0.181 32.368 32.500 0.082 0.000 0.717 759 K HN 0.512 nan 8.250 nan 0.000 0.442 760 T N 2.103 116.729 114.554 0.119 0.000 2.770 760 T HA 0.266 5.596 4.350 1.632 0.000 0.283 760 T C -0.258 174.472 174.700 0.049 0.000 0.988 760 T CA -0.761 61.375 62.100 0.059 0.000 0.957 760 T CB 1.693 70.574 68.868 0.020 0.000 0.930 760 T HN -0.147 nan 8.240 nan 0.000 0.443 761 K N 1.475 121.898 120.400 0.038 0.000 2.149 761 K HA 0.247 5.546 4.320 1.632 0.000 0.245 761 K C 0.788 177.367 176.600 -0.035 0.000 1.024 761 K CA -1.041 55.257 56.287 0.018 0.000 0.899 761 K CB 0.215 32.731 32.500 0.028 0.000 1.038 761 K HN 0.813 nan 8.250 nan 0.000 0.496 762 C N 1.441 120.710 119.300 -0.052 0.000 3.057 762 C HA 0.375 5.814 4.460 1.632 0.000 0.563 762 C C -0.306 174.660 174.990 -0.040 0.000 1.129 762 C CA -0.839 58.137 59.018 -0.070 0.000 1.284 762 C CB -2.320 25.367 27.740 -0.088 0.000 1.532 762 C HN 0.686 nan 8.230 nan 0.000 0.631 763 N N -0.069 118.613 118.700 -0.029 0.000 2.291 763 N HA 0.160 5.879 4.740 1.632 0.000 0.244 763 N C 0.044 175.543 175.510 -0.018 0.000 1.216 763 N CA 0.001 53.040 53.050 -0.019 0.000 0.879 763 N CB 0.106 38.587 38.487 -0.010 0.000 1.167 763 N HN 0.703 nan 8.380 nan 0.000 0.515 764 T N -4.010 110.530 114.554 -0.024 0.000 2.945 764 T HA 0.470 5.799 4.350 1.632 0.000 0.286 764 T C -2.004 172.682 174.700 -0.024 0.000 1.025 764 T CA -1.997 60.091 62.100 -0.021 0.000 1.039 764 T CB 2.418 71.273 68.868 -0.021 0.000 1.068 764 T HN -0.330 nan 8.240 nan 0.000 0.497 765 P HA -0.038 nan 4.420 nan 0.000 0.215 765 P C 1.700 178.985 177.300 -0.025 0.000 1.153 765 P CA 1.518 64.606 63.100 -0.020 0.000 0.853 765 P CB -0.266 31.426 31.700 -0.015 0.000 0.788 766 A N -0.923 121.882 122.820 -0.025 0.000 1.883 766 A HA -0.217 5.082 4.320 1.632 0.000 0.217 766 A C 2.159 179.719 177.584 -0.041 0.000 1.186 766 A CA 1.970 53.990 52.037 -0.028 0.000 0.624 766 A CB -1.380 17.605 19.000 -0.024 0.000 0.822 766 A HN 0.052 nan 8.150 nan 0.000 0.444 767 M N -0.583 118.988 119.600 -0.049 0.000 2.156 767 M HA -0.054 5.405 4.480 1.632 0.000 0.264 767 M C 1.963 178.219 176.300 -0.074 0.000 1.067 767 M CA 1.477 56.734 55.300 -0.072 0.000 1.131 767 M CB -1.098 31.454 32.600 -0.081 0.000 1.368 767 M HN 0.406 nan 8.290 nan 0.000 0.416 768 K N -0.016 120.351 120.400 -0.055 0.000 2.113 768 K HA -0.240 5.059 4.320 1.632 0.000 0.208 768 K C 2.047 178.620 176.600 -0.044 0.000 1.047 768 K CA 1.563 57.822 56.287 -0.048 0.000 0.928 768 K CB -0.225 32.255 32.500 -0.033 0.000 0.716 768 K HN 0.414 nan 8.250 nan 0.000 0.446 769 Q N 1.002 120.778 119.800 -0.040 0.000 2.079 769 Q HA -0.141 5.178 4.340 1.632 0.000 0.200 769 Q C 2.009 177.982 176.000 -0.044 0.000 0.974 769 Q CA 1.262 57.044 55.803 -0.035 0.000 0.840 769 Q CB 0.009 28.730 28.738 -0.028 0.000 0.898 769 Q HN 0.314 nan 8.270 nan 0.000 0.430 770 I N 0.680 121.214 120.570 -0.059 0.000 2.226 770 I HA -0.292 4.857 4.170 1.632 0.000 0.245 770 I C 2.554 178.623 176.117 -0.080 0.000 1.100 770 I CA 1.371 62.627 61.300 -0.074 0.000 1.374 770 I CB -0.325 37.621 38.000 -0.089 0.000 1.057 770 I HN 0.231 nan 8.210 nan 0.000 0.413 771 K N 1.255 121.604 120.400 -0.084 0.000 2.032 771 K HA -0.184 5.116 4.320 1.632 0.000 0.209 771 K C 2.332 178.906 176.600 -0.043 0.000 1.048 771 K CA 1.409 57.650 56.287 -0.076 0.000 0.927 771 K CB -0.035 32.418 32.500 -0.078 0.000 0.712 771 K HN 0.171 nan 8.250 nan 0.000 0.441 772 R N 0.511 120.991 120.500 -0.033 0.000 2.105 772 R HA -0.126 5.193 4.340 1.632 0.000 0.239 772 R C 2.308 178.609 176.300 0.001 0.000 1.135 772 R CA 1.769 57.861 56.100 -0.013 0.000 0.967 772 R CB -0.147 30.146 30.300 -0.011 0.000 0.861 772 R HN 0.216 nan 8.270 nan 0.000 0.442 773 K N 0.393 120.784 120.400 -0.016 0.000 2.097 773 K HA -0.067 5.232 4.320 1.632 0.000 0.205 773 K C 2.090 178.692 176.600 0.002 0.000 1.050 773 K CA 1.136 57.415 56.287 -0.013 0.000 0.938 773 K CB -0.076 32.388 32.500 -0.060 0.000 0.718 773 K HN 0.168 nan 8.250 nan 0.000 0.442 774 I N 1.282 121.841 120.570 -0.020 0.000 2.315 774 I HA -0.281 4.868 4.170 1.632 0.000 0.248 774 I C 2.335 178.525 176.117 0.120 0.000 1.117 774 I CA 1.293 62.610 61.300 0.027 0.000 1.404 774 I CB -0.250 37.743 38.000 -0.010 0.000 1.071 774 I HN 0.210 nan 8.210 nan 0.000 0.419 775 Q N 0.271 120.108 119.800 0.062 0.000 2.124 775 Q HA -0.233 5.086 4.340 1.632 0.000 0.202 775 Q C 2.241 178.323 176.000 0.137 0.000 0.977 775 Q CA 1.310 57.153 55.803 0.067 0.000 0.850 775 Q CB -0.153 28.593 28.738 0.013 0.000 0.901 775 Q HN 0.397 nan 8.270 nan 0.000 0.429 776 E N 0.397 120.676 120.200 0.132 0.000 2.106 776 E HA -0.179 5.150 4.350 1.632 0.000 0.192 776 E C 1.687 178.438 176.600 0.251 0.000 0.984 776 E CA 0.721 57.217 56.400 0.161 0.000 0.806 776 E CB -0.070 29.708 29.700 0.129 0.000 0.750 776 E HN 0.276 nan 8.360 nan 0.000 0.458 777 F N 2.052 122.028 119.950 0.044 0.000 2.095 777 F HA -0.235 5.271 4.527 1.632 0.000 0.298 777 F C 2.513 178.313 175.800 0.000 0.000 1.104 777 F CA 2.097 60.020 58.000 -0.128 0.000 1.232 777 F CB -0.739 38.059 39.000 -0.337 0.000 0.987 777 F HN 0.201 nan 8.300 nan 0.000 0.475 778 H N 1.412 120.491 119.070 0.015 0.000 2.352 778 H HA -0.189 5.347 4.556 1.634 0.000 0.299 778 H C 2.124 177.492 175.328 0.068 0.000 1.097 778 H CA 2.095 58.132 56.048 -0.018 0.000 1.311 778 H CB -0.119 29.634 29.762 -0.015 0.000 1.377 778 H HN 0.412 nan 8.280 nan 0.000 0.504 779 R N 0.290 120.888 120.500 0.163 0.000 2.299 779 R HA 0.019 5.339 4.340 1.632 0.000 0.197 779 R C 1.649 177.984 176.300 0.059 0.000 0.971 779 R CA 1.193 57.356 56.100 0.105 0.000 1.030 779 R CB -0.086 30.292 30.300 0.130 0.000 0.932 779 R HN 0.285 nan 8.270 nan 0.000 0.477 780 T N -1.969 112.634 114.554 0.082 0.000 2.964 780 T HA 0.096 5.425 4.350 1.632 0.000 0.249 780 T C 1.956 176.785 174.700 0.215 0.000 1.000 780 T CA 0.101 62.307 62.100 0.178 0.000 0.992 780 T CB -0.020 69.038 68.868 0.316 0.000 1.087 780 T HN 0.276 nan 8.240 nan 0.000 0.489 781 M N 1.263 120.816 119.600 -0.078 0.000 2.202 781 M HA 0.138 5.597 4.480 1.632 0.000 0.262 781 M C 1.786 178.109 176.300 0.037 0.000 1.063 781 M CA 1.549 56.701 55.300 -0.247 0.000 1.097 781 M CB -1.140 30.935 32.600 -0.876 0.000 1.382 781 M HN 0.117 nan 8.290 nan 0.000 0.413 782 L N 1.065 122.249 121.223 -0.064 0.000 2.549 782 L HA -0.084 5.235 4.340 1.632 0.000 0.229 782 L C 1.191 178.195 176.870 0.222 0.000 1.158 782 L CA 0.355 55.208 54.840 0.023 0.000 0.842 782 L CB -0.945 41.004 42.059 -0.183 0.000 0.952 782 L HN 0.460 nan 8.230 nan 0.000 0.452 783 N N -0.350 118.489 118.700 0.232 0.000 2.370 783 N HA 0.113 5.832 4.740 1.632 0.000 0.198 783 N C -0.146 175.380 175.510 0.026 0.000 1.156 783 N CA 0.323 53.435 53.050 0.103 0.000 0.839 783 N CB 0.217 38.713 38.487 0.014 0.000 0.989 783 N HN 0.160 nan 8.380 nan 0.000 0.468 784 F N -0.210 119.807 119.950 0.111 0.000 2.483 784 F HA 0.214 5.718 4.527 1.628 0.000 0.329 784 F C 1.676 177.593 175.800 0.195 0.000 1.064 784 F CA -0.889 57.189 58.000 0.130 0.000 0.986 784 F CB 1.518 40.607 39.000 0.148 0.000 1.218 784 F HN -0.117 nan 8.300 nan 0.000 0.484 785 S N -0.839 115.040 115.700 0.298 0.000 2.517 785 S HA 0.246 5.695 4.470 1.632 0.000 0.214 785 S C 0.136 174.879 174.600 0.237 0.000 0.991 785 S CA 0.364 58.694 58.200 0.215 0.000 0.906 785 S CB -0.223 63.017 63.200 0.067 0.000 0.789 785 S HN 0.652 nan 8.310 nan 0.000 0.513 786 S N -1.016 114.834 115.700 0.250 0.000 2.615 786 S HA 0.750 6.199 4.470 1.632 0.000 0.268 786 S C 0.626 175.352 174.600 0.209 0.000 1.146 786 S CA -0.426 57.888 58.200 0.190 0.000 0.818 786 S CB 0.736 64.025 63.200 0.149 0.000 1.111 786 S HN 0.462 nan 8.310 nan 0.000 0.465 787 A N 1.154 124.085 122.820 0.184 0.000 1.933 787 A HA 0.075 5.374 4.320 1.632 0.000 0.218 787 A C 2.017 179.704 177.584 0.172 0.000 1.175 787 A CA 2.374 54.515 52.037 0.174 0.000 0.628 787 A CB -1.783 17.318 19.000 0.169 0.000 0.814 787 A HN 0.948 nan 8.150 nan 0.000 0.444 788 T N -0.019 114.643 114.554 0.181 0.000 2.684 788 T HA -0.176 5.153 4.350 1.632 0.000 0.267 788 T C 1.731 176.557 174.700 0.211 0.000 1.036 788 T CA 1.700 63.905 62.100 0.175 0.000 1.148 788 T CB -0.427 68.546 68.868 0.174 0.000 0.863 788 T HN 0.597 nan 8.240 nan 0.000 0.436 789 D N 0.895 121.446 120.400 0.251 0.000 2.104 789 D HA -0.058 5.561 4.640 1.632 0.000 0.194 789 D C 2.082 178.663 176.300 0.468 0.000 0.994 789 D CA 0.968 55.177 54.000 0.348 0.000 0.830 789 D CB -0.398 40.623 40.800 0.368 0.000 0.959 789 D HN 0.298 nan 8.370 nan 0.000 0.452 790 L N -0.305 121.139 121.223 0.369 0.000 1.994 790 L HA -0.169 5.150 4.340 1.632 0.000 0.208 790 L C 2.569 179.678 176.870 0.398 0.000 1.071 790 L CA 0.693 55.675 54.840 0.236 0.000 0.745 790 L CB -0.514 41.663 42.059 0.197 0.000 0.892 790 L HN 0.167 nan 8.230 nan 0.000 0.431 791 L N -0.493 120.884 121.223 0.257 0.000 2.012 791 L HA -0.265 5.054 4.340 1.632 0.000 0.210 791 L C 2.432 179.455 176.870 0.254 0.000 1.073 791 L CA 1.925 56.839 54.840 0.123 0.000 0.748 791 L CB -0.492 41.552 42.059 -0.024 0.000 0.891 791 L HN 0.313 nan 8.230 nan 0.000 0.431 792 C N -1.144 118.306 119.300 0.250 0.000 2.485 792 C HA 0.020 5.459 4.460 1.632 0.000 0.277 792 C C 2.392 177.532 174.990 0.250 0.000 1.376 792 C CA 0.244 59.400 59.018 0.230 0.000 1.759 792 C CB -0.552 27.305 27.740 0.195 0.000 1.970 792 C HN 0.612 nan 8.230 nan 0.000 0.509 793 Q N -1.412 118.586 119.800 0.329 0.000 2.322 793 Q HA 0.132 5.451 4.340 1.632 0.000 0.250 793 Q C 0.467 176.687 176.000 0.367 0.000 0.853 793 Q CA 0.095 56.103 55.803 0.342 0.000 0.951 793 Q CB -0.084 28.887 28.738 0.387 0.000 1.114 793 Q HN 0.682 nan 8.270 nan 0.000 0.523 794 H N 1.994 121.230 119.070 0.277 0.000 2.764 794 H HA 0.050 5.585 4.556 1.632 0.000 0.341 794 H C 1.141 176.459 175.328 -0.017 0.000 1.072 794 H CA 0.734 56.820 56.048 0.064 0.000 1.444 794 H CB 1.318 30.934 29.762 -0.242 0.000 1.458 794 H HN 0.136 nan 8.280 nan 0.000 0.572 795 S N 4.366 119.955 115.700 -0.186 0.000 2.442 795 S HA -0.182 5.267 4.470 1.632 0.000 0.236 795 S C 2.082 176.654 174.600 -0.047 0.000 1.007 795 S CA 0.848 59.008 58.200 -0.066 0.000 0.965 795 S CB -0.172 62.963 63.200 -0.107 0.000 0.773 795 S HN 0.571 nan 8.310 nan 0.000 0.504 796 L N 0.389 121.591 121.223 -0.035 0.000 2.127 796 L HA 0.148 5.468 4.340 1.632 0.000 0.211 796 L C 1.164 177.692 176.870 -0.569 0.000 1.089 796 L CA 1.607 56.148 54.840 -0.499 0.000 0.757 796 L CB -0.744 40.608 42.059 -1.179 0.000 0.899 796 L HN 0.343 nan 8.230 nan 0.000 0.434 797 F N -0.777 119.078 119.950 -0.158 0.000 2.664 797 F HA 0.278 5.783 4.527 1.630 0.000 0.303 797 F C 1.179 176.931 175.800 -0.079 0.000 1.092 797 F CA -0.576 57.246 58.000 -0.296 0.000 1.305 797 F CB -0.667 38.080 39.000 -0.421 0.000 1.054 797 F HN -0.059 nan 8.300 nan 0.000 0.565 798 K N 0.000 120.451 120.400 0.085 0.000 2.780 798 K HA 0.000 5.299 4.320 1.632 0.000 0.191 798 K CA 0.000 56.339 56.287 0.087 0.000 0.838 798 K CB 0.000 32.537 32.500 0.062 0.000 1.064 798 K HN 0.000 nan 8.250 nan 0.000 0.543