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 2ce8_1_C DATA FIRST_RESID 434 DATA SEQUENCE DYFQGAMGSK PAYSFHVTAD GQMQPVPFPP DALIGPGIPR HARQINTLNH DATA SEQUENCE GEVVCAVTIS NPTRHVYTGG KGCVKVWDIS HPGNKSPVSQ LDCLNRDNYI DATA SEQUENCE RSCKLLPDGC TLIVGGEAST LSIWDLAAPT PRIKAELTSS APACYALAIS DATA SEQUENCE PDSKVCFSCC SDGNIAVWDL HNQTLVRQFQ GHTDGASCID ISNDGTKLWT DATA SEQUENCE GGLDNTVRSW DLREGRQLQQ HDFTSQIFSL GYCPTGEWLA VGMESSNVEV DATA SEQUENCE LHVNKPDKYQ LHLHESCVLS LKFAYCGKWF VSTGKDNLLN AWRTPYGASI DATA SEQUENCE FQSKESSSVL SCDISVDDKY IVTGSGDKKA TVYEVIY 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 434 D HA 0.000 nan 4.640 nan 0.000 0.175 434 D C 0.000 176.380 176.300 0.134 0.000 2.045 434 D CA 0.000 54.063 54.000 0.105 0.000 0.868 434 D CB 0.000 40.866 40.800 0.110 0.000 0.688 435 Y N 0.735 121.075 120.300 0.068 0.000 2.145 435 Y HA 0.113 4.658 4.550 -0.008 0.000 0.286 435 Y C 0.056 175.979 175.900 0.039 0.000 1.145 435 Y CA 1.282 59.421 58.100 0.066 0.000 1.148 435 Y CB 0.147 38.680 38.460 0.121 0.000 0.981 435 Y HN -0.059 nan 8.280 nan 0.000 0.507 436 F N 1.265 121.097 119.950 -0.196 0.000 2.422 436 F HA 0.403 4.931 4.527 0.002 0.000 0.333 436 F C -0.246 175.448 175.800 -0.176 0.000 1.095 436 F CA -0.686 57.115 58.000 -0.330 0.000 1.038 436 F CB 1.539 40.191 39.000 -0.580 0.000 1.156 436 F HN -0.090 nan 8.300 nan 0.000 0.483 437 Q N 0.928 120.679 119.800 -0.083 0.000 2.342 437 Q HA 0.497 4.834 4.340 -0.005 0.000 0.267 437 Q C 0.066 176.048 176.000 -0.030 0.000 1.038 437 Q CA -1.012 54.769 55.803 -0.036 0.000 0.832 437 Q CB 2.023 30.721 28.738 -0.065 0.000 1.323 437 Q HN 0.879 nan 8.270 nan 0.000 0.448 438 G N 0.804 109.606 108.800 0.003 0.000 2.391 438 G HA2 0.328 4.285 3.960 -0.005 0.000 0.234 438 G HA3 0.328 4.285 3.960 -0.005 0.000 0.234 438 G C -0.762 174.125 174.900 -0.021 0.000 1.284 438 G CA 0.103 45.201 45.100 -0.003 0.000 0.873 438 G HN 0.565 nan 8.290 nan 0.000 0.549 439 A N 2.607 125.413 122.820 -0.024 0.000 2.381 439 A HA 0.617 4.933 4.320 -0.005 0.000 0.299 439 A C -0.287 177.287 177.584 -0.016 0.000 1.049 439 A CA -0.720 51.301 52.037 -0.026 0.000 0.715 439 A CB 1.710 20.686 19.000 -0.040 0.000 1.222 439 A HN 0.808 nan 8.150 nan 0.000 0.428 440 M N 2.647 122.241 119.600 -0.009 0.000 2.228 440 M HA 0.538 5.015 4.480 -0.005 0.000 0.351 440 M C 0.508 176.807 176.300 -0.001 0.000 1.233 440 M CA 0.182 55.483 55.300 0.001 0.000 1.129 440 M CB 0.568 33.173 32.600 0.009 0.000 1.604 440 M HN 0.829 nan 8.290 nan 0.000 0.457 441 G N 2.327 111.130 108.800 0.005 0.000 2.735 441 G HA2 0.840 4.797 3.960 -0.005 0.000 0.301 441 G HA3 0.840 4.797 3.960 -0.005 0.000 0.301 441 G C -1.588 173.329 174.900 0.029 0.000 1.279 441 G CA -0.300 44.802 45.100 0.004 0.000 1.019 441 G HN 0.981 nan 8.290 nan 0.000 0.497 442 S N -1.238 114.481 115.700 0.031 0.000 2.596 442 S HA 0.806 5.273 4.470 -0.005 0.000 0.270 442 S C -1.168 173.472 174.600 0.067 0.000 1.155 442 S CA -0.988 57.249 58.200 0.063 0.000 0.827 442 S CB 2.460 65.681 63.200 0.036 0.000 1.130 442 S HN 0.672 nan 8.310 nan 0.000 0.467 443 K N 0.218 120.692 120.400 0.123 0.000 2.536 443 K HA 0.623 4.940 4.320 -0.005 0.000 0.269 443 K C -3.108 173.578 176.600 0.144 0.000 0.965 443 K CA -1.919 54.451 56.287 0.138 0.000 0.860 443 K CB 1.361 33.977 32.500 0.193 0.000 1.423 443 K HN 0.451 nan 8.250 nan 0.000 0.438 444 P HA -0.017 nan 4.420 nan 0.000 0.264 444 P C -0.968 176.419 177.300 0.144 0.000 1.183 444 P CA -0.066 63.096 63.100 0.103 0.000 0.763 444 P CB 0.342 32.103 31.700 0.101 0.000 0.807 445 A N 3.164 125.995 122.820 0.020 0.000 2.591 445 A HA 0.007 4.324 4.320 -0.005 0.000 0.244 445 A C 0.374 177.950 177.584 -0.014 0.000 1.031 445 A CA 0.555 52.479 52.037 -0.188 0.000 0.767 445 A CB -0.758 18.040 19.000 -0.338 0.000 0.942 445 A HN 0.766 nan 8.150 nan 0.000 0.514 446 Y N 0.630 120.914 120.300 -0.027 0.000 2.425 446 Y HA 0.450 4.997 4.550 -0.004 0.000 0.261 446 Y C 0.743 176.831 175.900 0.313 0.000 1.084 446 Y CA -0.021 58.239 58.100 0.267 0.000 1.248 446 Y CB -0.264 38.368 38.460 0.287 0.000 1.270 446 Y HN 0.595 nan 8.280 nan 0.000 0.524 447 S N 0.926 116.394 115.700 -0.387 0.000 2.449 447 S HA 0.708 5.175 4.470 -0.005 0.000 0.310 447 S C -1.401 172.976 174.600 -0.373 0.000 1.096 447 S CA -0.438 57.713 58.200 -0.082 0.000 1.095 447 S CB 0.224 63.469 63.200 0.075 0.000 1.007 447 S HN 0.177 nan 8.310 nan 0.000 0.474 448 F N 3.018 123.140 119.950 0.286 0.000 2.551 448 F HA 0.418 4.942 4.527 -0.006 0.000 0.316 448 F C 0.370 176.383 175.800 0.356 0.000 1.089 448 F CA -0.878 57.277 58.000 0.259 0.000 0.915 448 F CB 1.794 40.914 39.000 0.201 0.000 1.186 448 F HN 0.664 nan 8.300 nan 0.000 0.456 449 H N 2.427 121.697 119.070 0.332 0.000 2.467 449 H HA 0.661 5.214 4.556 -0.006 0.000 0.326 449 H C -1.566 173.802 175.328 0.066 0.000 1.094 449 H CA -0.580 55.517 56.048 0.082 0.000 1.253 449 H CB 1.578 31.368 29.762 0.046 0.000 1.439 449 H HN 0.440 nan 8.280 nan 0.000 0.479 450 V N 5.966 125.619 119.914 -0.436 0.000 2.350 450 V HA 0.118 4.235 4.120 -0.005 0.000 0.285 450 V C 0.624 176.441 176.094 -0.463 0.000 1.014 450 V CA -0.764 61.359 62.300 -0.295 0.000 0.831 450 V CB 1.237 33.004 31.823 -0.093 0.000 1.000 450 V HN 0.911 nan 8.190 nan 0.000 0.433 451 T N 2.104 116.455 114.554 -0.338 0.000 2.788 451 T HA 0.547 4.894 4.350 -0.005 0.000 0.280 451 T C 1.632 176.265 174.700 -0.111 0.000 0.984 451 T CA 0.131 62.096 62.100 -0.226 0.000 0.972 451 T CB 1.427 70.233 68.868 -0.103 0.000 1.039 451 T HN 0.746 nan 8.240 nan 0.000 0.530 452 A N 1.330 124.115 122.820 -0.058 0.000 1.915 452 A HA -0.150 4.167 4.320 -0.005 0.000 0.220 452 A C 1.328 178.888 177.584 -0.040 0.000 1.198 452 A CA 2.019 54.034 52.037 -0.037 0.000 0.647 452 A CB -1.397 17.591 19.000 -0.020 0.000 0.825 452 A HN 1.012 nan 8.150 nan 0.000 0.456 453 D N -0.964 119.415 120.400 -0.035 0.000 2.376 453 D HA 0.317 4.954 4.640 -0.005 0.000 0.268 453 D C 0.747 177.026 176.300 -0.035 0.000 1.252 453 D CA 0.100 54.082 54.000 -0.030 0.000 1.041 453 D CB -0.191 40.596 40.800 -0.021 0.000 1.109 453 D HN 0.182 nan 8.370 nan 0.000 0.552 454 G N -0.466 108.318 108.800 -0.027 0.000 2.716 454 G HA2 0.295 4.252 3.960 -0.005 0.000 0.296 454 G HA3 0.295 4.252 3.960 -0.005 0.000 0.296 454 G C -0.361 174.525 174.900 -0.023 0.000 0.811 454 G CA -0.007 45.078 45.100 -0.026 0.000 1.758 454 G HN 0.366 nan 8.290 nan 0.000 0.512 455 Q N 1.476 121.259 119.800 -0.029 0.000 2.331 455 Q HA 0.500 4.836 4.340 -0.005 0.000 0.249 455 Q C -1.107 174.883 176.000 -0.016 0.000 0.913 455 Q CA -0.355 55.437 55.803 -0.018 0.000 0.874 455 Q CB 1.575 30.307 28.738 -0.011 0.000 1.384 455 Q HN 0.480 nan 8.270 nan 0.000 0.427 456 M N 3.124 122.732 119.600 0.014 0.000 2.190 456 M HA 0.516 4.993 4.480 -0.005 0.000 0.312 456 M C -1.646 174.752 176.300 0.162 0.000 0.990 456 M CA -0.321 55.016 55.300 0.061 0.000 0.927 456 M CB 1.758 34.341 32.600 -0.028 0.000 1.571 456 M HN 0.716 nan 8.290 nan 0.000 0.427 457 Q N 6.499 126.457 119.800 0.264 0.000 2.304 457 Q HA 0.579 4.916 4.340 -0.005 0.000 0.270 457 Q C -2.533 173.633 176.000 0.278 0.000 1.035 457 Q CA -1.922 54.034 55.803 0.254 0.000 0.781 457 Q CB 2.498 31.337 28.738 0.169 0.000 1.261 457 Q HN 0.316 nan 8.270 nan 0.000 0.444 458 P HA -0.074 nan 4.420 nan 0.000 0.265 458 P C -0.611 176.564 177.300 -0.209 0.000 1.187 458 P CA 0.072 62.989 63.100 -0.304 0.000 0.766 458 P CB 0.587 32.089 31.700 -0.331 0.000 0.820 459 V N 5.750 125.501 119.914 -0.271 0.000 2.488 459 V HA 0.156 4.273 4.120 -0.005 0.000 0.277 459 V C -1.645 174.227 176.094 -0.369 0.000 1.046 459 V CA -1.295 60.915 62.300 -0.150 0.000 0.986 459 V CB 0.317 32.178 31.823 0.063 0.000 0.989 459 V HN 0.567 nan 8.190 nan 0.000 0.475 460 P HA 0.264 nan 4.420 nan 0.000 0.280 460 P C -0.518 176.658 177.300 -0.207 0.000 1.300 460 P CA -0.115 62.821 63.100 -0.273 0.000 0.785 460 P CB 0.019 31.623 31.700 -0.159 0.000 0.874 461 F N 5.402 125.174 119.950 -0.298 0.000 2.504 461 F HA 0.139 4.664 4.527 -0.003 0.000 0.369 461 F C -0.584 175.045 175.800 -0.285 0.000 1.082 461 F CA -1.911 55.859 58.000 -0.383 0.000 1.216 461 F CB 0.301 39.163 39.000 -0.229 0.000 1.108 461 F HN 0.230 nan 8.300 nan 0.000 0.554 462 P HA 0.084 nan 4.420 nan 0.000 0.273 462 P C -2.262 175.040 177.300 0.003 0.000 1.250 462 P CA -1.131 61.929 63.100 -0.066 0.000 0.793 462 P CB 0.137 31.792 31.700 -0.075 0.000 1.011 463 P HA -0.136 nan 4.420 nan 0.000 0.218 463 P C 0.740 178.061 177.300 0.035 0.000 1.148 463 P CA 1.520 64.635 63.100 0.025 0.000 0.822 463 P CB -0.232 31.480 31.700 0.020 0.000 0.784 464 D N -1.139 119.288 120.400 0.044 0.000 2.370 464 D HA 0.150 4.786 4.640 -0.005 0.000 0.230 464 D C 1.379 177.716 176.300 0.062 0.000 1.143 464 D CA -0.119 53.911 54.000 0.050 0.000 0.834 464 D CB -0.587 40.246 40.800 0.056 0.000 0.944 464 D HN 0.046 nan 8.370 nan 0.000 0.504 465 A N 0.338 123.195 122.820 0.062 0.000 1.933 465 A HA 0.011 4.327 4.320 -0.005 0.000 0.218 465 A C 2.022 179.580 177.584 -0.044 0.000 1.175 465 A CA 0.848 52.913 52.037 0.046 0.000 0.628 465 A CB -0.293 18.667 19.000 -0.066 0.000 0.814 465 A HN 0.372 nan 8.150 nan 0.000 0.444 466 L N -2.226 118.980 121.223 -0.028 0.000 2.966 466 L HA 0.513 4.850 4.340 -0.005 0.000 0.262 466 L C -0.497 176.351 176.870 -0.037 0.000 1.165 466 L CA 0.008 54.818 54.840 -0.051 0.000 0.978 466 L CB 0.842 42.891 42.059 -0.017 0.000 1.337 466 L HN 0.305 nan 8.230 nan 0.000 0.563 467 I N -0.235 120.326 120.570 -0.014 0.000 2.743 467 I HA 0.704 4.871 4.170 -0.005 0.000 0.292 467 I C -0.754 175.372 176.117 0.015 0.000 1.343 467 I CA -0.092 61.208 61.300 -0.001 0.000 1.038 467 I CB 2.182 40.188 38.000 0.009 0.000 1.311 467 I HN -0.033 nan 8.210 nan 0.000 0.426 468 G N 5.753 114.567 108.800 0.023 0.000 2.352 468 G HA2 0.301 4.257 3.960 -0.005 0.000 0.305 468 G HA3 0.301 4.257 3.960 -0.005 0.000 0.305 468 G C -3.350 171.578 174.900 0.046 0.000 1.537 468 G CA -0.884 44.237 45.100 0.035 0.000 0.959 468 G HN 0.384 nan 8.290 nan 0.000 0.668 469 P HA 0.338 nan 4.420 nan 0.000 0.264 469 P C 1.176 178.502 177.300 0.043 0.000 1.193 469 P CA 1.757 64.875 63.100 0.031 0.000 0.763 469 P CB 0.887 32.599 31.700 0.020 0.000 0.810 470 G N 2.665 111.472 108.800 0.012 0.000 2.179 470 G HA2 -0.202 3.755 3.960 -0.005 0.000 0.260 470 G HA3 -0.202 3.755 3.960 -0.005 0.000 0.260 470 G C 0.041 175.080 174.900 0.231 0.000 0.977 470 G CA -0.351 44.780 45.100 0.052 0.000 0.641 470 G HN 0.500 nan 8.290 nan 0.000 0.533 471 I N 1.682 122.347 120.570 0.160 0.000 2.321 471 I HA 0.367 4.534 4.170 -0.005 0.000 0.291 471 I C -2.010 174.063 176.117 -0.073 0.000 0.998 471 I CA -3.369 57.926 61.300 -0.008 0.000 1.227 471 I CB 0.916 38.895 38.000 -0.035 0.000 1.368 471 I HN -0.178 nan 8.210 nan 0.000 0.466 472 P HA 0.220 nan 4.420 nan 0.000 0.267 472 P C 0.649 177.745 177.300 -0.340 0.000 1.200 472 P CA -0.089 62.606 63.100 -0.675 0.000 0.772 472 P CB 0.931 32.101 31.700 -0.884 0.000 0.855 473 R N 1.141 121.448 120.500 -0.321 0.000 2.128 473 R HA 0.083 4.419 4.340 -0.005 0.000 0.211 473 R C 0.425 176.706 176.300 -0.032 0.000 1.067 473 R CA 0.838 56.873 56.100 -0.110 0.000 1.010 473 R CB -0.102 30.196 30.300 -0.003 0.000 0.922 473 R HN 0.791 nan 8.270 nan 0.000 0.457 474 H N -3.766 115.091 119.070 -0.355 0.000 2.849 474 H HA 0.616 5.170 4.556 -0.003 0.000 0.271 474 H C -1.877 172.978 175.328 -0.788 0.000 1.461 474 H CA -0.987 54.745 56.048 -0.527 0.000 1.146 474 H CB 0.971 30.490 29.762 -0.406 0.000 1.834 474 H HN 0.005 nan 8.280 nan 0.000 0.555 475 A N 0.859 123.152 122.820 -0.878 0.000 2.393 475 A HA 0.685 5.002 4.320 -0.005 0.000 0.306 475 A C -0.891 176.522 177.584 -0.285 0.000 1.050 475 A CA -0.819 50.781 52.037 -0.729 0.000 0.724 475 A CB 1.603 19.940 19.000 -1.104 0.000 1.248 475 A HN 0.773 nan 8.150 nan 0.000 0.424 476 R N 2.276 122.679 120.500 -0.161 0.000 2.437 476 R HA 0.390 4.727 4.340 -0.005 0.000 0.310 476 R C -0.510 175.729 176.300 -0.101 0.000 0.955 476 R CA -0.390 55.635 56.100 -0.125 0.000 0.851 476 R CB 1.157 31.378 30.300 -0.132 0.000 1.161 476 R HN 0.900 nan 8.270 nan 0.000 0.446 477 Q N 4.870 124.547 119.800 -0.205 0.000 2.297 477 Q HA 0.128 4.465 4.340 -0.005 0.000 0.267 477 Q C 0.472 176.345 176.000 -0.212 0.000 1.006 477 Q CA 0.130 55.696 55.803 -0.394 0.000 0.896 477 Q CB 0.729 29.201 28.738 -0.443 0.000 1.186 477 Q HN 0.844 nan 8.270 nan 0.000 0.392 478 I N 0.228 120.688 120.570 -0.183 0.000 4.592 478 I HA 0.410 4.577 4.170 -0.005 0.000 0.329 478 I C -0.347 175.706 176.117 -0.106 0.000 1.309 478 I CA -0.485 60.759 61.300 -0.093 0.000 1.243 478 I CB 0.594 38.587 38.000 -0.012 0.000 1.241 478 I HN 0.331 nan 8.210 nan 0.000 0.434 479 N N 0.634 119.240 118.700 -0.156 0.000 2.494 479 N HA 0.415 5.152 4.740 -0.005 0.000 0.270 479 N C -1.293 174.090 175.510 -0.211 0.000 1.285 479 N CA -0.413 52.541 53.050 -0.161 0.000 0.812 479 N CB 2.664 41.053 38.487 -0.162 0.000 1.557 479 N HN -0.105 nan 8.380 nan 0.000 0.487 480 T N 1.390 115.818 114.554 -0.209 0.000 2.841 480 T HA 0.444 4.791 4.350 -0.005 0.000 0.285 480 T C -0.302 174.184 174.700 -0.357 0.000 0.991 480 T CA -0.486 61.468 62.100 -0.242 0.000 0.966 480 T CB 0.955 69.722 68.868 -0.169 0.000 0.962 480 T HN 0.193 nan 8.240 nan 0.000 0.438 481 L N 4.006 124.907 121.223 -0.537 0.000 2.283 481 L HA 0.446 4.783 4.340 -0.005 0.000 0.281 481 L C 0.244 176.655 176.870 -0.765 0.000 1.033 481 L CA -0.700 53.461 54.840 -1.132 0.000 0.848 481 L CB 0.327 41.417 42.059 -1.614 0.000 1.226 481 L HN 0.630 nan 8.230 nan 0.000 0.429 482 N N 1.852 120.280 118.700 -0.452 0.000 3.050 482 N HA -0.025 4.711 4.740 -0.005 0.000 0.289 482 N C 1.211 176.885 175.510 0.274 0.000 1.209 482 N CA -0.218 52.824 53.050 -0.013 0.000 1.154 482 N CB 0.117 38.640 38.487 0.060 0.000 1.444 482 N HN 0.490 nan 8.380 nan 0.000 0.529 483 H N 1.703 120.893 119.070 0.199 0.000 2.319 483 H HA -0.121 4.426 4.556 -0.015 0.000 0.299 483 H C 1.700 177.151 175.328 0.206 0.000 1.092 483 H CA 2.380 58.641 56.048 0.354 0.000 1.302 483 H CB 0.130 30.052 29.762 0.266 0.000 1.373 483 H HN 0.659 nan 8.280 nan 0.000 0.497 484 G N -0.030 108.970 108.800 0.334 0.000 2.175 484 G HA2 -0.185 3.772 3.960 -0.005 0.000 0.244 484 G HA3 -0.185 3.772 3.960 -0.005 0.000 0.244 484 G C -0.121 174.904 174.900 0.210 0.000 0.982 484 G CA 0.448 45.681 45.100 0.221 0.000 0.641 484 G HN 0.481 nan 8.290 nan 0.000 0.527 485 E N -0.587 119.760 120.200 0.244 0.000 2.393 485 E HA 0.537 4.884 4.350 -0.005 0.000 0.273 485 E C 0.195 176.829 176.600 0.055 0.000 0.918 485 E CA -0.859 55.627 56.400 0.143 0.000 0.773 485 E CB 2.089 31.867 29.700 0.131 0.000 1.275 485 E HN 0.212 nan 8.360 nan 0.000 0.451 486 V N 1.529 121.506 119.914 0.106 0.000 2.584 486 V HA -0.050 4.067 4.120 -0.005 0.000 0.303 486 V C 0.204 176.277 176.094 -0.034 0.000 1.035 486 V CA 0.263 62.573 62.300 0.018 0.000 1.172 486 V CB 0.309 32.099 31.823 -0.056 0.000 0.896 486 V HN 0.331 nan 8.190 nan 0.000 0.486 487 V N 6.067 125.942 119.914 -0.065 0.000 2.322 487 V HA 0.082 4.199 4.120 -0.005 0.000 0.258 487 V C 0.783 176.856 176.094 -0.035 0.000 1.074 487 V CA -0.261 61.996 62.300 -0.072 0.000 0.909 487 V CB 0.527 32.330 31.823 -0.034 0.000 1.090 487 V HN 1.149 nan 8.190 nan 0.000 0.486 488 C N 3.354 122.642 119.300 -0.019 0.000 2.696 488 C HA 0.620 5.076 4.460 -0.005 0.000 0.264 488 C C 1.211 176.217 174.990 0.027 0.000 1.288 488 C CA 0.188 59.194 59.018 -0.020 0.000 1.717 488 C CB -1.148 26.577 27.740 -0.025 0.000 1.893 488 C HN 0.885 nan 8.230 nan 0.000 0.577 489 A N 0.395 123.249 122.820 0.057 0.000 2.547 489 A HA 0.712 5.029 4.320 -0.005 0.000 0.297 489 A C -1.024 176.628 177.584 0.113 0.000 1.056 489 A CA -0.258 51.831 52.037 0.087 0.000 0.688 489 A CB 1.103 20.165 19.000 0.104 0.000 1.282 489 A HN 0.717 nan 8.150 nan 0.000 0.400 490 V N -0.884 119.105 119.914 0.125 0.000 2.808 490 V HA 0.973 5.090 4.120 -0.005 0.000 0.308 490 V C -0.628 175.570 176.094 0.174 0.000 1.099 490 V CA -0.419 61.975 62.300 0.157 0.000 0.920 490 V CB 1.318 33.219 31.823 0.131 0.000 1.014 490 V HN 1.076 nan 8.190 nan 0.000 0.425 491 T N 4.910 119.601 114.554 0.228 0.000 2.916 491 T HA 0.703 5.050 4.350 -0.005 0.000 0.305 491 T C -0.812 174.075 174.700 0.311 0.000 1.119 491 T CA -0.320 61.919 62.100 0.231 0.000 1.008 491 T CB 2.174 71.140 68.868 0.164 0.000 1.129 491 T HN 1.002 nan 8.240 nan 0.000 0.480 492 I N 2.398 123.124 120.570 0.260 0.000 2.441 492 I HA 0.537 4.704 4.170 -0.005 0.000 0.295 492 I C 0.595 176.864 176.117 0.254 0.000 0.994 492 I CA -0.409 61.042 61.300 0.251 0.000 1.144 492 I CB 1.507 39.617 38.000 0.183 0.000 1.314 492 I HN 0.866 nan 8.210 nan 0.000 0.445 493 S N 4.794 120.670 115.700 0.294 0.000 2.608 493 S HA 0.253 4.720 4.470 -0.005 0.000 0.261 493 S C -0.248 174.441 174.600 0.148 0.000 1.314 493 S CA -0.560 57.799 58.200 0.265 0.000 0.992 493 S CB 0.874 64.281 63.200 0.345 0.000 0.935 493 S HN 0.688 nan 8.310 nan 0.000 0.564 494 N N 1.768 120.536 118.700 0.113 0.000 2.483 494 N HA 0.479 5.215 4.740 -0.005 0.000 0.267 494 N C -2.636 172.913 175.510 0.064 0.000 0.998 494 N CA -1.712 51.378 53.050 0.066 0.000 0.918 494 N CB 0.854 39.358 38.487 0.029 0.000 1.215 494 N HN 0.610 nan 8.380 nan 0.000 0.500 495 P HA 0.154 nan 4.420 nan 0.000 0.272 495 P C -0.512 176.810 177.300 0.037 0.000 1.230 495 P CA -0.275 62.849 63.100 0.040 0.000 0.788 495 P CB 0.201 31.915 31.700 0.024 0.000 0.949 496 T N -0.810 113.762 114.554 0.030 0.000 2.771 496 T HA 0.195 4.542 4.350 -0.005 0.000 0.277 496 T C 0.863 175.488 174.700 -0.124 0.000 0.919 496 T CA -0.352 61.733 62.100 -0.024 0.000 1.163 496 T CB -0.214 68.638 68.868 -0.026 0.000 0.876 496 T HN 0.742 nan 8.240 nan 0.000 0.545 497 R N 1.704 122.113 120.500 -0.152 0.000 2.702 497 R HA 0.224 4.561 4.340 -0.005 0.000 0.223 497 R C -0.338 175.685 176.300 -0.462 0.000 0.953 497 R CA -0.481 55.417 56.100 -0.336 0.000 1.068 497 R CB 0.363 30.426 30.300 -0.395 0.000 1.600 497 R HN 0.609 nan 8.270 nan 0.000 0.602 498 H N 0.263 119.300 119.070 -0.054 0.000 2.621 498 H HA 0.655 5.197 4.556 -0.023 0.000 0.360 498 H C -1.190 174.087 175.328 -0.085 0.000 1.163 498 H CA -0.863 55.117 56.048 -0.113 0.000 1.194 498 H CB 2.803 32.435 29.762 -0.217 0.000 1.649 498 H HN -0.151 nan 8.280 nan 0.000 0.532 499 V N 2.347 122.267 119.914 0.010 0.000 2.735 499 V HA 0.254 4.371 4.120 -0.005 0.000 0.310 499 V C -1.231 174.842 176.094 -0.036 0.000 1.061 499 V CA -0.838 61.504 62.300 0.071 0.000 0.913 499 V CB 1.332 33.200 31.823 0.075 0.000 1.005 499 V HN 0.648 nan 8.190 nan 0.000 0.428 500 Y N 1.820 122.254 120.300 0.222 0.000 2.328 500 Y HA 0.600 5.140 4.550 -0.016 0.000 0.337 500 Y C 0.635 176.674 175.900 0.230 0.000 0.966 500 Y CA -0.759 57.459 58.100 0.196 0.000 1.136 500 Y CB 2.058 40.573 38.460 0.092 0.000 1.170 500 Y HN 0.665 nan 8.280 nan 0.000 0.470 501 T N -0.248 114.563 114.554 0.428 0.000 2.792 501 T HA 0.726 5.073 4.350 -0.005 0.000 0.280 501 T C 0.061 174.985 174.700 0.374 0.000 0.990 501 T CA -0.934 61.411 62.100 0.407 0.000 0.960 501 T CB 1.400 70.605 68.868 0.562 0.000 0.939 501 T HN 0.862 nan 8.240 nan 0.000 0.439 502 G N 1.069 109.990 108.800 0.202 0.000 2.335 502 G HA2 0.624 4.581 3.960 -0.005 0.000 0.316 502 G HA3 0.624 4.581 3.960 -0.005 0.000 0.316 502 G C 0.184 175.084 174.900 0.001 0.000 1.129 502 G CA -0.440 44.749 45.100 0.147 0.000 0.899 502 G HN 1.054 nan 8.290 nan 0.000 0.448 503 G N 0.983 109.747 108.800 -0.060 0.000 3.407 503 G HA2 0.439 4.396 3.960 -0.005 0.000 0.187 503 G HA3 0.439 4.396 3.960 -0.005 0.000 0.187 503 G C -0.429 174.501 174.900 0.050 0.000 1.262 503 G CA -0.494 44.511 45.100 -0.157 0.000 0.808 503 G HN 0.587 nan 8.290 nan 0.000 0.687 504 K N 0.568 120.934 120.400 -0.057 0.000 2.292 504 K HA 0.477 4.794 4.320 -0.005 0.000 0.270 504 K C 0.766 177.298 176.600 -0.114 0.000 1.062 504 K CA 0.493 56.584 56.287 -0.327 0.000 0.916 504 K CB 0.502 32.737 32.500 -0.442 0.000 1.166 504 K HN 0.951 nan 8.250 nan 0.000 0.458 505 G N 2.520 111.273 108.800 -0.077 0.000 2.320 505 G HA2 -0.320 3.637 3.960 -0.005 0.000 0.242 505 G HA3 -0.320 3.637 3.960 -0.005 0.000 0.242 505 G C 0.089 175.014 174.900 0.042 0.000 1.033 505 G CA 0.270 45.364 45.100 -0.011 0.000 0.620 505 G HN 0.808 nan 8.290 nan 0.000 0.517 506 C N -0.961 118.382 119.300 0.072 0.000 3.080 506 C HA 0.883 5.340 4.460 -0.005 0.000 0.307 506 C C 0.021 175.083 174.990 0.119 0.000 1.311 506 C CA -0.956 58.099 59.018 0.061 0.000 1.533 506 C CB 1.743 29.492 27.740 0.015 0.000 1.970 506 C HN 0.770 nan 8.230 nan 0.000 0.467 507 V N 2.529 122.448 119.914 0.009 0.000 2.398 507 V HA 0.461 4.578 4.120 -0.005 0.000 0.286 507 V C 0.082 176.143 176.094 -0.056 0.000 1.026 507 V CA -0.155 62.177 62.300 0.054 0.000 0.868 507 V CB 1.383 33.182 31.823 -0.041 0.000 0.982 507 V HN 0.904 nan 8.190 nan 0.000 0.443 508 K N 3.190 123.586 120.400 -0.008 0.000 2.138 508 K HA 0.730 5.047 4.320 -0.005 0.000 0.263 508 K C -1.120 175.271 176.600 -0.349 0.000 0.965 508 K CA -0.599 55.492 56.287 -0.327 0.000 0.868 508 K CB 2.122 34.270 32.500 -0.586 0.000 1.083 508 K HN 0.456 nan 8.250 nan 0.000 0.443 509 V N 2.451 122.011 119.914 -0.589 0.000 2.459 509 V HA 0.406 4.523 4.120 -0.005 0.000 0.295 509 V C -1.248 174.499 176.094 -0.578 0.000 1.029 509 V CA -0.947 61.013 62.300 -0.567 0.000 0.874 509 V CB 0.788 32.281 31.823 -0.550 0.000 0.985 509 V HN 0.692 nan 8.190 nan 0.000 0.438 510 W N 1.770 122.946 121.300 -0.208 0.000 2.600 510 W HA 0.492 5.133 4.660 -0.032 0.000 0.325 510 W C -0.317 176.194 176.519 -0.013 0.000 1.034 510 W CA -0.603 56.689 57.345 -0.089 0.000 1.226 510 W CB 1.260 30.665 29.460 -0.091 0.000 1.379 510 W HN 0.455 nan 8.180 nan 0.000 0.466 511 D N 4.138 124.668 120.400 0.218 0.000 2.393 511 D HA 0.121 4.757 4.640 -0.005 0.000 0.232 511 D C 0.831 177.116 176.300 -0.024 0.000 1.192 511 D CA -0.193 53.828 54.000 0.034 0.000 0.882 511 D CB 0.652 41.485 40.800 0.055 0.000 1.038 511 D HN 0.523 nan 8.370 nan 0.000 0.499 512 I N 1.055 121.556 120.570 -0.116 0.000 3.684 512 I HA 0.040 4.206 4.170 -0.005 0.000 0.304 512 I C 1.458 177.456 176.117 -0.198 0.000 1.278 512 I CA 0.012 61.233 61.300 -0.131 0.000 1.272 512 I CB 0.039 37.942 38.000 -0.162 0.000 1.029 512 I HN 0.165 nan 8.210 nan 0.000 0.458 513 S N -0.118 115.399 115.700 -0.305 0.000 2.527 513 S HA 0.001 4.468 4.470 -0.005 0.000 0.222 513 S C 0.498 174.864 174.600 -0.390 0.000 0.985 513 S CA 0.064 58.046 58.200 -0.364 0.000 0.921 513 S CB -0.801 62.118 63.200 -0.468 0.000 0.772 513 S HN 0.683 nan 8.310 nan 0.000 0.529 514 H N 2.266 121.300 119.070 -0.060 0.000 2.683 514 H HA 0.349 4.909 4.556 0.007 0.000 0.270 514 H C -1.808 173.508 175.328 -0.019 0.000 1.201 514 H CA -2.120 53.910 56.048 -0.030 0.000 1.277 514 H CB 1.288 31.039 29.762 -0.019 0.000 1.400 514 H HN 0.238 nan 8.280 nan 0.000 0.504 515 P HA -0.137 nan 4.420 nan 0.000 0.220 515 P C 1.628 178.950 177.300 0.037 0.000 1.148 515 P CA 1.036 64.154 63.100 0.029 0.000 0.803 515 P CB 0.265 31.973 31.700 0.013 0.000 0.782 516 G N -0.452 108.379 108.800 0.051 0.000 2.534 516 G HA2 -0.118 3.838 3.960 -0.005 0.000 0.217 516 G HA3 -0.118 3.838 3.960 -0.005 0.000 0.217 516 G C 0.675 175.605 174.900 0.049 0.000 1.128 516 G CA -0.113 45.010 45.100 0.037 0.000 0.784 516 G HN 0.266 nan 8.290 nan 0.000 0.542 517 N N 0.635 119.381 118.700 0.078 0.000 2.411 517 N HA 0.134 4.871 4.740 -0.005 0.000 0.261 517 N C 0.974 176.559 175.510 0.125 0.000 1.248 517 N CA 0.380 53.490 53.050 0.100 0.000 0.885 517 N CB 1.043 39.613 38.487 0.138 0.000 1.062 517 N HN 0.250 nan 8.380 nan 0.000 0.471 518 K N -0.368 120.105 120.400 0.123 0.000 2.355 518 K HA 0.113 4.430 4.320 -0.005 0.000 0.198 518 K C 0.237 177.000 176.600 0.271 0.000 1.039 518 K CA -0.030 56.348 56.287 0.152 0.000 1.075 518 K CB 0.463 33.015 32.500 0.085 0.000 0.870 518 K HN 0.556 nan 8.250 nan 0.000 0.540 519 S N 0.745 116.568 115.700 0.205 0.000 2.632 519 S HA 0.551 5.017 4.470 -0.005 0.000 0.289 519 S C -2.980 171.465 174.600 -0.259 0.000 1.115 519 S CA -1.671 56.561 58.200 0.053 0.000 0.889 519 S CB 1.894 65.074 63.200 -0.034 0.000 1.116 519 S HN -0.256 nan 8.310 nan 0.000 0.486 520 P HA 0.156 nan 4.420 nan 0.000 0.270 520 P C 1.161 178.188 177.300 -0.455 0.000 1.223 520 P CA -0.514 61.976 63.100 -1.017 0.000 0.785 520 P CB 0.416 31.389 31.700 -1.212 0.000 0.923 521 V N -1.293 118.413 119.914 -0.347 0.000 2.878 521 V HA 0.111 4.228 4.120 -0.005 0.000 0.250 521 V C 0.374 176.336 176.094 -0.221 0.000 1.075 521 V CA 1.064 63.248 62.300 -0.193 0.000 1.096 521 V CB -0.630 31.153 31.823 -0.068 0.000 0.724 521 V HN 0.493 nan 8.190 nan 0.000 0.467 522 S N -0.456 115.059 115.700 -0.308 0.000 2.607 522 S HA 0.654 5.121 4.470 -0.005 0.000 0.273 522 S C -1.144 173.257 174.600 -0.331 0.000 1.148 522 S CA -0.634 57.407 58.200 -0.265 0.000 0.833 522 S CB 2.279 65.346 63.200 -0.222 0.000 1.130 522 S HN 0.532 nan 8.310 nan 0.000 0.470 523 Q N 1.246 120.885 119.800 -0.268 0.000 2.274 523 Q HA 0.517 4.853 4.340 -0.005 0.000 0.268 523 Q C -1.977 173.859 176.000 -0.273 0.000 1.015 523 Q CA -0.588 55.050 55.803 -0.275 0.000 0.775 523 Q CB 1.054 29.653 28.738 -0.231 0.000 1.256 523 Q HN 0.731 nan 8.270 nan 0.000 0.442 524 L N 4.053 125.040 121.223 -0.394 0.000 2.272 524 L HA 0.401 4.738 4.340 -0.005 0.000 0.284 524 L C -0.662 176.040 176.870 -0.281 0.000 1.045 524 L CA -0.774 53.634 54.840 -0.720 0.000 0.842 524 L CB 0.790 42.032 42.059 -1.362 0.000 1.224 524 L HN 0.522 nan 8.230 nan 0.000 0.430 525 D N 2.395 122.811 120.400 0.026 0.000 2.336 525 D HA 0.129 4.766 4.640 -0.005 0.000 0.249 525 D C 0.375 176.860 176.300 0.308 0.000 1.213 525 D CA -0.120 53.962 54.000 0.136 0.000 0.870 525 D CB 1.775 42.642 40.800 0.111 0.000 1.076 525 D HN 0.565 nan 8.370 nan 0.000 0.483 526 C N 2.261 121.698 119.300 0.229 0.000 2.341 526 C HA 0.270 4.726 4.460 -0.005 0.000 0.372 526 C C 0.931 176.014 174.990 0.155 0.000 1.430 526 C CA -0.106 59.085 59.018 0.288 0.000 2.316 526 C CB 0.082 27.974 27.740 0.254 0.000 2.416 526 C HN 0.487 nan 8.230 nan 0.000 0.583 527 L N 0.657 121.940 121.223 0.100 0.000 2.256 527 L HA 0.369 4.706 4.340 -0.005 0.000 0.261 527 L C 0.053 176.944 176.870 0.035 0.000 1.022 527 L CA -0.468 54.407 54.840 0.060 0.000 0.828 527 L CB 0.338 42.430 42.059 0.054 0.000 1.374 527 L HN 0.297 nan 8.230 nan 0.000 0.436 528 N N 0.641 119.352 118.700 0.020 0.000 2.292 528 N HA -0.094 4.643 4.740 -0.005 0.000 0.258 528 N C 0.507 176.006 175.510 -0.018 0.000 1.261 528 N CA 0.170 53.222 53.050 0.004 0.000 0.845 528 N CB 0.617 39.105 38.487 0.003 0.000 1.064 528 N HN 0.510 nan 8.380 nan 0.000 0.471 529 R N 1.687 122.174 120.500 -0.021 0.000 2.328 529 R HA -0.028 4.308 4.340 -0.005 0.000 0.207 529 R C 0.326 176.573 176.300 -0.090 0.000 1.056 529 R CA 0.742 56.817 56.100 -0.042 0.000 1.016 529 R CB 0.213 30.500 30.300 -0.021 0.000 0.872 529 R HN 0.596 nan 8.270 nan 0.000 0.471 530 D N -0.359 119.990 120.400 -0.084 0.000 2.360 530 D HA 0.021 4.658 4.640 -0.005 0.000 0.210 530 D C -0.326 175.867 176.300 -0.178 0.000 1.047 530 D CA 0.427 54.355 54.000 -0.120 0.000 0.854 530 D CB 0.226 40.996 40.800 -0.051 0.000 0.936 530 D HN 0.074 nan 8.370 nan 0.000 0.514 531 N N 0.831 119.447 118.700 -0.140 0.000 2.426 531 N HA 0.101 4.838 4.740 -0.005 0.000 0.275 531 N C -0.509 174.911 175.510 -0.149 0.000 1.019 531 N CA -0.342 52.654 53.050 -0.090 0.000 0.941 531 N CB 0.814 39.307 38.487 0.011 0.000 1.123 531 N HN -0.027 nan 8.380 nan 0.000 0.486 532 Y N 1.496 121.827 120.300 0.053 0.000 2.526 532 Y HA 0.062 4.607 4.550 -0.009 0.000 0.330 532 Y C 1.098 177.036 175.900 0.064 0.000 1.156 532 Y CA -0.224 57.904 58.100 0.047 0.000 1.419 532 Y CB 0.428 38.909 38.460 0.034 0.000 1.250 532 Y HN 0.283 nan 8.280 nan 0.000 0.540 533 I N 4.775 125.470 120.570 0.208 0.000 2.648 533 I HA -0.014 4.153 4.170 -0.005 0.000 0.284 533 I C 1.073 177.299 176.117 0.181 0.000 1.153 533 I CA 0.062 61.464 61.300 0.169 0.000 1.426 533 I CB 0.848 38.930 38.000 0.137 0.000 1.381 533 I HN 0.691 nan 8.210 nan 0.000 0.571 534 R N 2.458 123.056 120.500 0.163 0.000 2.369 534 R HA 0.232 4.569 4.340 -0.005 0.000 0.210 534 R C 0.131 176.511 176.300 0.133 0.000 0.881 534 R CA 0.155 56.347 56.100 0.153 0.000 1.031 534 R CB 0.542 30.968 30.300 0.211 0.000 1.184 534 R HN 0.639 nan 8.270 nan 0.000 0.581 535 S N 0.077 115.855 115.700 0.131 0.000 2.535 535 S HA 0.478 4.944 4.470 -0.005 0.000 0.272 535 S C -1.399 173.267 174.600 0.109 0.000 1.149 535 S CA -0.663 57.610 58.200 0.121 0.000 0.888 535 S CB 1.085 64.365 63.200 0.133 0.000 1.110 535 S HN 0.315 nan 8.310 nan 0.000 0.463 536 C N 3.538 122.898 119.300 0.100 0.000 2.608 536 C HA 0.902 5.359 4.460 -0.005 0.000 0.325 536 C C -1.436 173.588 174.990 0.057 0.000 1.147 536 C CA -0.973 58.089 59.018 0.074 0.000 1.359 536 C CB 1.185 28.963 27.740 0.064 0.000 1.912 536 C HN 0.719 nan 8.230 nan 0.000 0.466 537 K N 3.171 123.592 120.400 0.035 0.000 2.507 537 K HA 0.592 4.908 4.320 -0.005 0.000 0.251 537 K C -1.085 175.510 176.600 -0.008 0.000 0.943 537 K CA -0.363 55.948 56.287 0.040 0.000 0.794 537 K CB 2.254 34.803 32.500 0.082 0.000 1.188 537 K HN 0.856 nan 8.250 nan 0.000 0.428 538 L N 3.100 124.307 121.223 -0.028 0.000 2.350 538 L HA 0.334 4.671 4.340 -0.005 0.000 0.275 538 L C 0.577 177.457 176.870 0.017 0.000 1.099 538 L CA -0.784 54.027 54.840 -0.049 0.000 0.808 538 L CB 0.471 42.486 42.059 -0.074 0.000 1.149 538 L HN 0.251 nan 8.230 nan 0.000 0.442 539 L N 3.987 125.221 121.223 0.019 0.000 2.461 539 L HA 0.072 4.409 4.340 -0.005 0.000 0.272 539 L C -1.136 175.760 176.870 0.043 0.000 1.197 539 L CA -1.117 53.748 54.840 0.041 0.000 0.836 539 L CB 0.415 42.496 42.059 0.037 0.000 1.105 539 L HN 0.428 nan 8.230 nan 0.000 0.477 540 P HA -0.189 nan 4.420 nan 0.000 0.219 540 P C 0.622 177.946 177.300 0.039 0.000 1.144 540 P CA 1.238 64.368 63.100 0.051 0.000 0.806 540 P CB 0.091 31.824 31.700 0.055 0.000 0.771 541 D N -2.874 117.549 120.400 0.038 0.000 2.349 541 D HA 0.131 4.768 4.640 -0.005 0.000 0.214 541 D C 1.410 177.734 176.300 0.040 0.000 1.063 541 D CA 0.446 54.468 54.000 0.036 0.000 0.847 541 D CB -0.855 39.965 40.800 0.034 0.000 0.933 541 D HN 0.159 nan 8.370 nan 0.000 0.513 542 G N -0.226 108.597 108.800 0.038 0.000 2.184 542 G HA2 -0.372 3.585 3.960 -0.005 0.000 0.264 542 G HA3 -0.372 3.585 3.960 -0.005 0.000 0.264 542 G C 1.078 176.004 174.900 0.042 0.000 0.975 542 G CA 0.469 45.594 45.100 0.043 0.000 0.642 542 G HN 0.461 nan 8.290 nan 0.000 0.536 543 C N 0.657 119.979 119.300 0.038 0.000 2.696 543 C HA 0.503 4.959 4.460 -0.005 0.000 0.264 543 C C 1.173 176.188 174.990 0.041 0.000 1.288 543 C CA 0.643 59.687 59.018 0.043 0.000 1.717 543 C CB -0.938 26.826 27.740 0.041 0.000 1.893 543 C HN 0.565 nan 8.230 nan 0.000 0.577 544 T N 1.273 115.843 114.554 0.028 0.000 2.916 544 T HA 0.570 4.917 4.350 -0.005 0.000 0.298 544 T C -1.176 173.526 174.700 0.004 0.000 1.031 544 T CA -0.197 61.925 62.100 0.036 0.000 0.993 544 T CB 2.228 71.117 68.868 0.035 0.000 1.045 544 T HN 0.013 nan 8.240 nan 0.000 0.454 545 L N 3.480 124.724 121.223 0.034 0.000 2.341 545 L HA 0.705 5.042 4.340 -0.005 0.000 0.278 545 L C -1.319 175.615 176.870 0.106 0.000 1.005 545 L CA -0.689 54.144 54.840 -0.012 0.000 0.818 545 L CB 1.014 42.986 42.059 -0.145 0.000 1.259 545 L HN 0.660 nan 8.230 nan 0.000 0.418 546 I N 5.374 125.982 120.570 0.064 0.000 2.377 546 I HA 0.507 4.673 4.170 -0.005 0.000 0.293 546 I C -0.892 175.281 176.117 0.093 0.000 0.987 546 I CA -0.894 60.456 61.300 0.084 0.000 1.185 546 I CB 1.850 39.874 38.000 0.040 0.000 1.341 546 I HN 0.243 nan 8.210 nan 0.000 0.455 547 V N 4.775 124.766 119.914 0.130 0.000 2.531 547 V HA 0.759 4.876 4.120 -0.005 0.000 0.301 547 V C 0.261 176.414 176.094 0.098 0.000 1.034 547 V CA -0.433 61.943 62.300 0.126 0.000 0.865 547 V CB 1.676 33.606 31.823 0.178 0.000 0.995 547 V HN 0.928 nan 8.190 nan 0.000 0.424 548 G N 1.656 110.513 108.800 0.095 0.000 2.574 548 G HA2 0.886 4.843 3.960 -0.005 0.000 0.299 548 G HA3 0.886 4.843 3.960 -0.005 0.000 0.299 548 G C -0.291 174.678 174.900 0.115 0.000 1.298 548 G CA -0.053 45.098 45.100 0.086 0.000 0.952 548 G HN 1.181 nan 8.290 nan 0.000 0.477 549 G N -0.829 108.039 108.800 0.113 0.000 2.562 549 G HA2 0.366 4.323 3.960 -0.005 0.000 0.190 549 G HA3 0.366 4.323 3.960 -0.005 0.000 0.190 549 G C -0.897 174.089 174.900 0.143 0.000 1.196 549 G CA -0.654 44.537 45.100 0.151 0.000 0.986 549 G HN 0.522 nan 8.290 nan 0.000 0.512 550 E N 1.110 121.408 120.200 0.164 0.000 2.346 550 E HA 0.499 4.846 4.350 -0.005 0.000 0.317 550 E C 0.114 176.771 176.600 0.095 0.000 1.404 550 E CA 0.330 56.822 56.400 0.153 0.000 1.534 550 E CB 0.177 29.994 29.700 0.196 0.000 1.309 550 E HN 0.757 nan 8.360 nan 0.000 0.499 551 A N -0.118 122.743 122.820 0.068 0.000 2.586 551 A HA 0.334 4.651 4.320 -0.005 0.000 0.291 551 A C 0.447 178.048 177.584 0.027 0.000 1.062 551 A CA -0.697 51.365 52.037 0.043 0.000 0.666 551 A CB 1.170 20.194 19.000 0.040 0.000 1.281 551 A HN 0.122 nan 8.150 nan 0.000 0.421 552 S N 0.084 115.795 115.700 0.018 0.000 2.489 552 S HA 0.058 4.525 4.470 -0.005 0.000 0.228 552 S C 0.945 175.539 174.600 -0.010 0.000 0.995 552 S CA 1.400 59.609 58.200 0.014 0.000 0.934 552 S CB -0.322 62.888 63.200 0.016 0.000 0.771 552 S HN 1.172 nan 8.310 nan 0.000 0.522 553 T N 0.861 115.400 114.554 -0.026 0.000 2.829 553 T HA 0.662 5.009 4.350 -0.005 0.000 0.282 553 T C -0.425 174.224 174.700 -0.085 0.000 0.990 553 T CA -0.782 61.272 62.100 -0.076 0.000 1.028 553 T CB 1.073 69.897 68.868 -0.074 0.000 0.951 553 T HN 0.024 nan 8.240 nan 0.000 0.460 554 L N 3.274 124.389 121.223 -0.180 0.000 2.289 554 L HA 0.544 4.881 4.340 -0.005 0.000 0.285 554 L C 0.645 177.419 176.870 -0.160 0.000 1.049 554 L CA -0.881 53.863 54.840 -0.161 0.000 0.804 554 L CB 1.508 43.404 42.059 -0.272 0.000 1.195 554 L HN 0.918 nan 8.230 nan 0.000 0.428 555 S N 3.420 119.090 115.700 -0.049 0.000 2.475 555 S HA 0.724 5.191 4.470 -0.005 0.000 0.298 555 S C -0.555 174.019 174.600 -0.043 0.000 1.119 555 S CA -0.756 57.391 58.200 -0.089 0.000 1.085 555 S CB 1.600 64.803 63.200 0.005 0.000 1.028 555 S HN 0.461 nan 8.310 nan 0.000 0.489 556 I N 2.514 122.964 120.570 -0.199 0.000 2.362 556 I HA 0.368 4.535 4.170 -0.005 0.000 0.289 556 I C -1.206 174.782 176.117 -0.216 0.000 0.994 556 I CA -0.519 60.718 61.300 -0.106 0.000 1.158 556 I CB 1.039 38.967 38.000 -0.120 0.000 1.315 556 I HN 0.677 nan 8.210 nan 0.000 0.451 557 W N 4.868 126.138 121.300 -0.050 0.000 2.429 557 W HA 0.287 4.953 4.660 0.009 0.000 0.314 557 W C 0.022 176.521 176.519 -0.034 0.000 1.062 557 W CA -0.456 56.866 57.345 -0.038 0.000 1.211 557 W CB 0.883 30.325 29.460 -0.030 0.000 1.305 557 W HN 0.326 nan 8.180 nan 0.000 0.476 558 D N 3.248 123.740 120.400 0.154 0.000 2.336 558 D HA 0.139 4.776 4.640 -0.005 0.000 0.249 558 D C 0.528 176.915 176.300 0.144 0.000 1.213 558 D CA 0.272 54.335 54.000 0.105 0.000 0.870 558 D CB 0.928 41.755 40.800 0.044 0.000 1.076 558 D HN 0.407 nan 8.370 nan 0.000 0.483 559 L N 2.662 123.952 121.223 0.111 0.000 2.416 559 L HA 0.278 4.615 4.340 -0.005 0.000 0.216 559 L C 1.279 178.188 176.870 0.066 0.000 1.098 559 L CA -0.200 54.697 54.840 0.094 0.000 0.840 559 L CB -0.260 41.847 42.059 0.080 0.000 0.981 559 L HN 0.373 nan 8.230 nan 0.000 0.462 560 A N 1.478 124.334 122.820 0.059 0.000 2.561 560 A HA 0.364 4.681 4.320 -0.005 0.000 0.251 560 A C 1.110 178.719 177.584 0.042 0.000 1.062 560 A CA 0.283 52.349 52.037 0.048 0.000 0.761 560 A CB -0.484 18.540 19.000 0.041 0.000 0.986 560 A HN 0.529 nan 8.150 nan 0.000 0.510 561 A N 3.581 126.425 122.820 0.039 0.000 1.658 561 A HA 0.002 4.319 4.320 -0.005 0.000 0.220 561 A C -1.628 175.974 177.584 0.031 0.000 1.266 561 A CA 0.313 52.370 52.037 0.033 0.000 0.697 561 A CB -1.534 17.483 19.000 0.028 0.000 1.180 561 A HN 0.844 nan 8.150 nan 0.000 0.226 562 P HA 0.239 nan 4.420 nan 0.000 0.272 562 P C 0.587 177.895 177.300 0.013 0.000 1.223 562 P CA 0.140 63.250 63.100 0.015 0.000 0.784 562 P CB 0.354 32.045 31.700 -0.016 0.000 0.923 563 T N 3.569 118.131 114.554 0.014 0.000 2.723 563 T HA -0.002 4.345 4.350 -0.005 0.000 0.260 563 T C -2.126 172.607 174.700 0.056 0.000 1.019 563 T CA -0.124 61.991 62.100 0.025 0.000 1.155 563 T CB -0.936 67.950 68.868 0.029 0.000 1.024 563 T HN 0.304 nan 8.240 nan 0.000 0.491 564 P HA 0.388 nan 4.420 nan 0.000 0.280 564 P C -0.890 176.591 177.300 0.301 0.000 1.244 564 P CA -0.455 62.745 63.100 0.167 0.000 0.784 564 P CB 0.590 32.366 31.700 0.127 0.000 0.913 565 R N 2.205 122.874 120.500 0.282 0.000 2.750 565 R HA 0.677 5.013 4.340 -0.005 0.000 0.281 565 R C -0.658 175.593 176.300 -0.081 0.000 0.972 565 R CA -1.239 54.951 56.100 0.150 0.000 0.912 565 R CB 0.909 31.223 30.300 0.023 0.000 1.187 565 R HN 0.290 nan 8.270 nan 0.000 0.464 566 I N 2.974 123.177 120.570 -0.611 0.000 2.581 566 I HA -0.006 4.160 4.170 -0.005 0.000 0.285 566 I C 0.849 176.692 176.117 -0.458 0.000 1.129 566 I CA 0.260 60.969 61.300 -0.985 0.000 1.397 566 I CB 0.619 37.901 38.000 -1.197 0.000 1.399 566 I HN 0.906 nan 8.210 nan 0.000 0.537 567 K N 6.693 126.884 120.400 -0.349 0.000 2.308 567 K HA 0.572 4.889 4.320 -0.005 0.000 0.197 567 K C 0.247 176.729 176.600 -0.197 0.000 1.049 567 K CA 0.317 56.481 56.287 -0.205 0.000 0.991 567 K CB 0.316 32.745 32.500 -0.119 0.000 0.836 567 K HN 0.587 nan 8.250 nan 0.000 0.500 568 A N 0.735 123.412 122.820 -0.240 0.000 2.599 568 A HA 0.530 4.847 4.320 -0.005 0.000 0.290 568 A C -1.840 175.594 177.584 -0.250 0.000 1.101 568 A CA -0.869 51.041 52.037 -0.211 0.000 0.674 568 A CB 1.386 20.287 19.000 -0.164 0.000 1.277 568 A HN 0.177 nan 8.150 nan 0.000 0.419 569 E N 0.426 120.489 120.200 -0.228 0.000 2.263 569 E HA 0.488 4.834 4.350 -0.005 0.000 0.268 569 E C -1.593 174.828 176.600 -0.298 0.000 0.884 569 E CA -0.507 55.745 56.400 -0.246 0.000 0.766 569 E CB 2.043 31.621 29.700 -0.203 0.000 1.196 569 E HN 0.536 nan 8.360 nan 0.000 0.416 570 L N 2.353 123.310 121.223 -0.444 0.000 2.264 570 L HA 0.400 4.737 4.340 -0.005 0.000 0.289 570 L C -0.061 176.458 176.870 -0.585 0.000 1.044 570 L CA -0.516 53.863 54.840 -0.768 0.000 0.807 570 L CB 1.043 42.194 42.059 -1.514 0.000 1.192 570 L HN 0.381 nan 8.230 nan 0.000 0.425 571 T N 0.951 115.302 114.554 -0.338 0.000 2.743 571 T HA 0.341 4.688 4.350 -0.005 0.000 0.292 571 T C 0.276 175.050 174.700 0.124 0.000 0.972 571 T CA -0.638 61.406 62.100 -0.093 0.000 0.967 571 T CB 1.230 70.080 68.868 -0.029 0.000 0.926 571 T HN 0.704 nan 8.240 nan 0.000 0.459 572 S N 1.897 117.689 115.700 0.153 0.000 2.693 572 S HA 0.407 4.874 4.470 -0.005 0.000 0.276 572 S C 1.157 175.840 174.600 0.138 0.000 1.192 572 S CA -0.519 57.855 58.200 0.290 0.000 0.994 572 S CB 1.170 64.565 63.200 0.324 0.000 1.012 572 S HN 0.585 nan 8.310 nan 0.000 0.550 573 S N 0.260 116.024 115.700 0.108 0.000 2.556 573 S HA 0.443 4.910 4.470 -0.005 0.000 0.216 573 S C 0.693 175.316 174.600 0.038 0.000 0.970 573 S CA -0.127 58.106 58.200 0.055 0.000 0.912 573 S CB -0.470 62.751 63.200 0.034 0.000 0.790 573 S HN 1.099 nan 8.310 nan 0.000 0.504 574 A N 2.948 125.796 122.820 0.046 0.000 2.401 574 A HA 0.583 4.900 4.320 -0.005 0.000 0.259 574 A C -1.296 176.292 177.584 0.007 0.000 1.103 574 A CA -1.550 50.497 52.037 0.017 0.000 0.789 574 A CB 0.249 19.255 19.000 0.011 0.000 1.035 574 A HN 0.169 nan 8.150 nan 0.000 0.491 575 P HA 0.039 nan 4.420 nan 0.000 0.218 575 P C 0.236 177.529 177.300 -0.011 0.000 1.149 575 P CA 1.949 65.048 63.100 -0.002 0.000 0.817 575 P CB 0.232 31.934 31.700 0.003 0.000 0.785 576 A N -2.080 120.698 122.820 -0.070 0.000 2.594 576 A HA 0.548 4.865 4.320 -0.005 0.000 0.295 576 A C -1.284 176.205 177.584 -0.159 0.000 1.071 576 A CA -0.543 51.443 52.037 -0.085 0.000 0.685 576 A CB 0.928 19.883 19.000 -0.075 0.000 1.285 576 A HN 0.107 nan 8.150 nan 0.000 0.405 577 C N 1.277 120.554 119.300 -0.040 0.000 2.329 577 C HA 0.728 5.185 4.460 -0.005 0.000 0.329 577 C C 0.375 175.455 174.990 0.150 0.000 1.275 577 C CA -0.339 58.682 59.018 0.005 0.000 1.726 577 C CB -0.832 26.952 27.740 0.072 0.000 2.291 577 C HN 0.846 nan 8.230 nan 0.000 0.514 578 Y N 3.302 123.656 120.300 0.090 0.000 2.507 578 Y HA 0.419 4.965 4.550 -0.007 0.000 0.263 578 Y C 1.240 177.192 175.900 0.088 0.000 1.093 578 Y CA 0.110 58.261 58.100 0.084 0.000 1.285 578 Y CB 0.421 38.927 38.460 0.077 0.000 1.115 578 Y HN 0.862 nan 8.280 nan 0.000 0.533 579 A N 0.480 123.446 122.820 0.244 0.000 2.599 579 A HA 0.666 4.983 4.320 -0.005 0.000 0.294 579 A C -1.890 175.801 177.584 0.178 0.000 1.055 579 A CA -0.573 51.577 52.037 0.188 0.000 0.683 579 A CB 0.939 20.044 19.000 0.175 0.000 1.278 579 A HN 0.121 nan 8.150 nan 0.000 0.412 580 L N 0.432 121.756 121.223 0.168 0.000 2.354 580 L HA 0.933 5.269 4.340 -0.005 0.000 0.264 580 L C 0.133 177.121 176.870 0.196 0.000 1.008 580 L CA -0.727 54.225 54.840 0.186 0.000 0.819 580 L CB 2.359 44.511 42.059 0.155 0.000 1.339 580 L HN 1.120 nan 8.230 nan 0.000 0.420 581 A N 2.237 125.213 122.820 0.261 0.000 2.486 581 A HA 0.819 5.136 4.320 -0.005 0.000 0.300 581 A C -1.274 176.530 177.584 0.367 0.000 1.048 581 A CA -0.460 51.739 52.037 0.270 0.000 0.696 581 A CB 1.505 20.634 19.000 0.216 0.000 1.278 581 A HN 0.422 nan 8.150 nan 0.000 0.405 582 I N 1.948 122.683 120.570 0.275 0.000 2.437 582 I HA 0.369 4.536 4.170 -0.005 0.000 0.298 582 I C 1.076 177.368 176.117 0.291 0.000 0.984 582 I CA -0.300 61.146 61.300 0.243 0.000 1.214 582 I CB 1.484 39.574 38.000 0.149 0.000 1.365 582 I HN 0.810 nan 8.210 nan 0.000 0.469 583 S N 6.476 122.354 115.700 0.297 0.000 2.572 583 S HA 0.219 4.686 4.470 -0.005 0.000 0.279 583 S C -1.621 173.082 174.600 0.171 0.000 1.341 583 S CA -0.770 57.608 58.200 0.296 0.000 1.043 583 S CB 0.535 63.888 63.200 0.256 0.000 0.887 583 S HN 0.534 nan 8.310 nan 0.000 0.516 584 P HA -0.059 nan 4.420 nan 0.000 0.226 584 P C 0.491 177.841 177.300 0.083 0.000 1.153 584 P CA 1.055 64.217 63.100 0.104 0.000 0.777 584 P CB -0.223 31.528 31.700 0.085 0.000 0.794 585 D N -1.828 118.621 120.400 0.081 0.000 2.339 585 D HA 0.031 4.668 4.640 -0.005 0.000 0.217 585 D C 0.440 176.772 176.300 0.053 0.000 1.050 585 D CA -0.179 53.856 54.000 0.059 0.000 0.856 585 D CB -0.493 40.337 40.800 0.050 0.000 0.922 585 D HN -0.098 nan 8.370 nan 0.000 0.518 586 S N -0.915 114.825 115.700 0.067 0.000 3.084 586 S HA -0.222 4.245 4.470 -0.005 0.000 0.277 586 S C 1.136 175.762 174.600 0.045 0.000 1.295 586 S CA 1.148 59.383 58.200 0.058 0.000 1.170 586 S CB -1.386 61.843 63.200 0.048 0.000 1.412 586 S HN 0.498 nan 8.310 nan 0.000 0.669 587 K N -0.088 120.334 120.400 0.037 0.000 2.314 587 K HA 0.251 4.568 4.320 -0.005 0.000 0.198 587 K C 0.344 176.946 176.600 0.002 0.000 1.045 587 K CA 0.808 57.108 56.287 0.022 0.000 0.988 587 K CB 0.425 32.933 32.500 0.013 0.000 0.783 587 K HN 0.285 nan 8.250 nan 0.000 0.484 588 V N 0.194 120.089 119.914 -0.032 0.000 2.841 588 V HA 0.188 4.304 4.120 -0.005 0.000 0.310 588 V C -1.198 174.792 176.094 -0.173 0.000 1.090 588 V CA -1.164 61.048 62.300 -0.147 0.000 0.930 588 V CB 2.124 33.775 31.823 -0.287 0.000 1.014 588 V HN 0.157 nan 8.190 nan 0.000 0.425 589 C N 5.333 124.545 119.300 -0.147 0.000 2.351 589 C HA 0.750 5.207 4.460 -0.005 0.000 0.326 589 C C -0.579 174.330 174.990 -0.135 0.000 1.272 589 C CA -0.738 58.253 59.018 -0.046 0.000 1.650 589 C CB -0.326 27.463 27.740 0.080 0.000 2.257 589 C HN 0.662 nan 8.230 nan 0.000 0.505 590 F N 4.009 124.064 119.950 0.176 0.000 2.408 590 F HA 0.507 5.029 4.527 -0.008 0.000 0.344 590 F C 0.761 176.668 175.800 0.179 0.000 1.112 590 F CA 0.029 58.127 58.000 0.164 0.000 1.096 590 F CB 1.505 40.582 39.000 0.129 0.000 1.129 590 F HN 0.555 nan 8.300 nan 0.000 0.486 591 S N 2.742 118.647 115.700 0.341 0.000 2.519 591 S HA 0.480 4.947 4.470 -0.005 0.000 0.309 591 S C -0.954 173.764 174.600 0.197 0.000 1.100 591 S CA -0.648 57.712 58.200 0.268 0.000 1.059 591 S CB 0.444 63.831 63.200 0.313 0.000 1.008 591 S HN 0.716 nan 8.310 nan 0.000 0.478 592 C N 5.364 124.763 119.300 0.164 0.000 2.442 592 C HA 0.436 4.893 4.460 -0.005 0.000 0.362 592 C C 0.744 175.757 174.990 0.037 0.000 1.242 592 C CA -0.854 58.233 59.018 0.115 0.000 1.741 592 C CB -1.911 25.915 27.740 0.143 0.000 2.378 592 C HN 0.872 nan 8.230 nan 0.000 0.549 593 C N 2.860 122.152 119.300 -0.013 0.000 2.398 593 C HA 0.314 4.771 4.460 -0.005 0.000 0.364 593 C C 1.943 176.776 174.990 -0.263 0.000 1.219 593 C CA -0.416 58.531 59.018 -0.118 0.000 2.312 593 C CB 1.075 28.791 27.740 -0.040 0.000 2.428 593 C HN 1.005 nan 8.230 nan 0.000 0.564 594 S N 0.685 116.097 115.700 -0.480 0.000 2.469 594 S HA -0.174 4.293 4.470 -0.005 0.000 0.238 594 S C 0.850 175.376 174.600 -0.123 0.000 0.998 594 S CA 1.600 59.473 58.200 -0.546 0.000 0.957 594 S CB -0.483 62.428 63.200 -0.481 0.000 0.764 594 S HN 0.926 nan 8.310 nan 0.000 0.514 595 D N -0.096 120.261 120.400 -0.072 0.000 2.328 595 D HA 0.331 4.968 4.640 -0.005 0.000 0.221 595 D C 1.386 177.717 176.300 0.050 0.000 1.072 595 D CA 0.486 54.490 54.000 0.007 0.000 0.850 595 D CB -0.361 40.443 40.800 0.007 0.000 0.922 595 D HN 0.481 nan 8.370 nan 0.000 0.516 596 G N -0.079 108.754 108.800 0.056 0.000 2.284 596 G HA2 -0.284 3.673 3.960 -0.005 0.000 0.230 596 G HA3 -0.284 3.673 3.960 -0.005 0.000 0.230 596 G C 0.227 175.220 174.900 0.155 0.000 1.021 596 G CA -0.173 45.010 45.100 0.139 0.000 0.619 596 G HN 0.391 nan 8.290 nan 0.000 0.510 597 N N 1.221 119.969 118.700 0.079 0.000 2.479 597 N HA 0.423 5.160 4.740 -0.005 0.000 0.257 597 N C 0.294 175.823 175.510 0.031 0.000 1.232 597 N CA 0.197 53.272 53.050 0.042 0.000 0.920 597 N CB 0.578 39.061 38.487 -0.006 0.000 1.105 597 N HN 0.262 nan 8.380 nan 0.000 0.444 598 I N 1.042 121.608 120.570 -0.006 0.000 2.328 598 I HA 0.301 4.468 4.170 -0.005 0.000 0.287 598 I C 0.462 176.578 176.117 -0.001 0.000 1.012 598 I CA -1.119 60.206 61.300 0.040 0.000 1.195 598 I CB 0.084 38.104 38.000 0.034 0.000 1.350 598 I HN 0.323 nan 8.210 nan 0.000 0.464 599 A N 6.742 129.565 122.820 0.005 0.000 2.363 599 A HA 0.620 4.937 4.320 -0.005 0.000 0.270 599 A C -0.134 177.347 177.584 -0.173 0.000 1.121 599 A CA -0.373 51.562 52.037 -0.170 0.000 0.800 599 A CB 0.721 19.637 19.000 -0.140 0.000 1.052 599 A HN 0.485 nan 8.150 nan 0.000 0.493 600 V N 2.615 122.272 119.914 -0.427 0.000 2.326 600 V HA 0.256 4.373 4.120 -0.005 0.000 0.281 600 V C -1.046 174.741 176.094 -0.512 0.000 1.015 600 V CA -0.269 61.780 62.300 -0.417 0.000 0.823 600 V CB 0.289 31.890 31.823 -0.371 0.000 1.009 600 V HN 0.878 nan 8.190 nan 0.000 0.436 601 W N 2.560 123.719 121.300 -0.234 0.000 2.391 601 W HA 0.421 5.079 4.660 -0.004 0.000 0.311 601 W C 0.323 176.745 176.519 -0.160 0.000 1.087 601 W CA -0.490 56.759 57.345 -0.160 0.000 1.209 601 W CB 0.973 30.364 29.460 -0.114 0.000 1.273 601 W HN 0.472 nan 8.180 nan 0.000 0.482 602 D N 3.991 124.440 120.400 0.082 0.000 2.344 602 D HA 0.031 4.668 4.640 -0.005 0.000 0.253 602 D C 0.913 177.282 176.300 0.116 0.000 1.255 602 D CA 0.294 54.329 54.000 0.060 0.000 0.894 602 D CB 0.946 41.768 40.800 0.037 0.000 1.067 602 D HN 0.438 nan 8.370 nan 0.000 0.492 603 L N 3.495 124.773 121.223 0.091 0.000 2.046 603 L HA -0.176 4.161 4.340 -0.005 0.000 0.208 603 L C 2.399 179.316 176.870 0.078 0.000 1.077 603 L CA 0.786 55.670 54.840 0.073 0.000 0.747 603 L CB -0.547 41.543 42.059 0.051 0.000 0.896 603 L HN 0.645 nan 8.230 nan 0.000 0.432 604 H N 1.648 120.722 119.070 0.008 0.000 2.319 604 H HA -0.183 4.369 4.556 -0.006 0.000 0.297 604 H C 1.168 176.497 175.328 0.002 0.000 1.097 604 H CA 2.060 58.109 56.048 0.002 0.000 1.285 604 H CB 0.220 29.983 29.762 0.001 0.000 1.368 604 H HN 0.484 nan 8.280 nan 0.000 0.495 605 N N 0.136 118.796 118.700 -0.067 0.000 2.235 605 N HA -0.018 4.719 4.740 -0.005 0.000 0.231 605 N C -0.490 175.007 175.510 -0.021 0.000 1.177 605 N CA -0.017 52.962 53.050 -0.119 0.000 0.874 605 N CB -0.010 38.447 38.487 -0.051 0.000 1.097 605 N HN 0.180 nan 8.380 nan 0.000 0.518 606 Q N -0.332 119.482 119.800 0.023 0.000 2.423 606 Q HA -0.165 4.171 4.340 -0.005 0.000 0.332 606 Q C -1.028 175.111 176.000 0.232 0.000 1.355 606 Q CA 1.055 56.913 55.803 0.092 0.000 0.947 606 Q CB -2.260 26.465 28.738 -0.023 0.000 1.189 606 Q HN 0.403 nan 8.270 nan 0.000 0.418 607 T N 0.399 115.100 114.554 0.245 0.000 2.824 607 T HA 0.550 4.897 4.350 -0.005 0.000 0.282 607 T C -0.495 174.215 174.700 0.018 0.000 0.993 607 T CA -0.868 61.321 62.100 0.150 0.000 0.967 607 T CB 1.186 70.075 68.868 0.035 0.000 0.960 607 T HN 0.313 nan 8.240 nan 0.000 0.441 608 L N 5.495 126.514 121.223 -0.339 0.000 2.385 608 L HA 0.300 4.637 4.340 -0.005 0.000 0.281 608 L C 1.122 177.721 176.870 -0.452 0.000 1.106 608 L CA 0.204 54.537 54.840 -0.845 0.000 0.856 608 L CB 0.334 41.719 42.059 -1.124 0.000 1.186 608 L HN 0.612 nan 8.230 nan 0.000 0.453 609 V N 2.163 121.841 119.914 -0.393 0.000 3.307 609 V HA 0.389 4.506 4.120 -0.005 0.000 0.253 609 V C 0.731 176.646 176.094 -0.298 0.000 1.149 609 V CA 0.373 62.513 62.300 -0.266 0.000 1.112 609 V CB -0.578 31.137 31.823 -0.179 0.000 0.777 609 V HN 0.871 nan 8.190 nan 0.000 0.464 610 R N -0.047 120.210 120.500 -0.404 0.000 2.663 610 R HA 0.535 4.872 4.340 -0.005 0.000 0.267 610 R C -1.638 174.329 176.300 -0.556 0.000 1.038 610 R CA -0.478 55.341 56.100 -0.468 0.000 0.886 610 R CB 1.749 31.729 30.300 -0.535 0.000 1.249 610 R HN 0.322 nan 8.270 nan 0.000 0.463 611 Q N 3.302 122.781 119.800 -0.534 0.000 2.292 611 Q HA 0.359 4.696 4.340 -0.005 0.000 0.270 611 Q C -1.649 174.066 176.000 -0.475 0.000 1.024 611 Q CA -0.620 54.913 55.803 -0.450 0.000 0.768 611 Q CB 1.306 29.875 28.738 -0.282 0.000 1.250 611 Q HN 0.538 nan 8.270 nan 0.000 0.447 612 F N 2.709 122.476 119.950 -0.307 0.000 2.411 612 F HA 0.307 4.831 4.527 -0.006 0.000 0.355 612 F C 0.423 175.996 175.800 -0.379 0.000 1.117 612 F CA -0.298 57.400 58.000 -0.505 0.000 1.139 612 F CB 1.110 39.390 39.000 -1.200 0.000 1.120 612 F HN 0.321 nan 8.300 nan 0.000 0.493 613 Q N 1.921 121.767 119.800 0.077 0.000 2.337 613 Q HA 0.659 4.995 4.340 -0.005 0.000 0.266 613 Q C 0.418 176.614 176.000 0.327 0.000 1.023 613 Q CA -0.434 55.458 55.803 0.147 0.000 0.829 613 Q CB 2.407 31.196 28.738 0.086 0.000 1.306 613 Q HN 0.963 nan 8.270 nan 0.000 0.449 614 G N 0.656 109.634 108.800 0.297 0.000 4.338 614 G HA2 -0.103 3.854 3.960 -0.005 0.000 0.195 614 G HA3 -0.103 3.854 3.960 -0.005 0.000 0.195 614 G C -0.278 174.728 174.900 0.177 0.000 1.164 614 G CA -0.552 44.701 45.100 0.255 0.000 0.872 614 G HN 0.591 nan 8.290 nan 0.000 0.301 615 H N 2.184 121.420 119.070 0.277 0.000 3.094 615 H HA 0.195 4.748 4.556 -0.005 0.000 0.320 615 H C 1.437 176.844 175.328 0.131 0.000 1.000 615 H CA 1.484 57.648 56.048 0.193 0.000 1.413 615 H CB 1.322 31.207 29.762 0.205 0.000 1.405 615 H HN 0.420 nan 8.280 nan 0.000 0.586 616 T N -0.470 114.219 114.554 0.225 0.000 3.145 616 T HA 0.111 4.458 4.350 -0.005 0.000 0.255 616 T C 0.334 175.114 174.700 0.133 0.000 1.039 616 T CA -0.349 61.838 62.100 0.146 0.000 0.928 616 T CB 0.470 69.400 68.868 0.103 0.000 1.029 616 T HN 0.477 nan 8.240 nan 0.000 0.554 617 D N -0.246 120.249 120.400 0.158 0.000 2.677 617 D HA 0.438 5.075 4.640 -0.005 0.000 0.298 617 D C -0.102 176.277 176.300 0.133 0.000 1.250 617 D CA -0.426 53.651 54.000 0.129 0.000 0.888 617 D CB 1.521 42.387 40.800 0.110 0.000 1.397 617 D HN 0.187 nan 8.370 nan 0.000 0.461 618 G N -0.106 108.788 108.800 0.158 0.000 2.321 618 G HA2 0.421 4.378 3.960 -0.005 0.000 0.237 618 G HA3 0.421 4.378 3.960 -0.005 0.000 0.237 618 G C -0.068 174.897 174.900 0.108 0.000 1.282 618 G CA 0.439 45.662 45.100 0.206 0.000 0.886 618 G HN 0.442 nan 8.290 nan 0.000 0.528 619 A N 2.119 124.964 122.820 0.042 0.000 2.302 619 A HA 0.522 4.839 4.320 -0.005 0.000 0.295 619 A C 1.378 179.053 177.584 0.152 0.000 1.235 619 A CA 0.188 52.164 52.037 -0.101 0.000 0.876 619 A CB 0.580 19.527 19.000 -0.087 0.000 1.133 619 A HN 1.335 nan 8.150 nan 0.000 0.533 620 S N 0.595 116.347 115.700 0.088 0.000 2.517 620 S HA 0.235 4.701 4.470 -0.005 0.000 0.214 620 S C 0.611 175.288 174.600 0.128 0.000 0.991 620 S CA 0.432 58.718 58.200 0.145 0.000 0.906 620 S CB -1.189 62.038 63.200 0.043 0.000 0.789 620 S HN 1.699 nan 8.310 nan 0.000 0.513 621 C N -0.874 118.487 119.300 0.102 0.000 3.292 621 C HA 0.862 5.319 4.460 -0.005 0.000 0.338 621 C C -1.249 173.817 174.990 0.126 0.000 1.323 621 C CA -1.365 57.718 59.018 0.109 0.000 1.232 621 C CB 0.499 28.290 27.740 0.084 0.000 1.517 621 C HN 0.560 nan 8.230 nan 0.000 0.470 622 I N 0.797 121.446 120.570 0.131 0.000 2.800 622 I HA 0.692 4.859 4.170 -0.005 0.000 0.294 622 I C -2.238 173.954 176.117 0.125 0.000 1.538 622 I CA 0.306 61.690 61.300 0.139 0.000 1.010 622 I CB 2.040 40.111 38.000 0.118 0.000 1.381 622 I HN 1.034 nan 8.210 nan 0.000 0.462 623 D N 4.838 125.318 120.400 0.132 0.000 2.665 623 D HA 0.576 5.212 4.640 -0.005 0.000 0.287 623 D C -1.598 174.736 176.300 0.058 0.000 1.266 623 D CA -0.182 53.878 54.000 0.100 0.000 0.830 623 D CB 2.465 43.347 40.800 0.136 0.000 1.356 623 D HN 0.437 nan 8.370 nan 0.000 0.437 624 I N 1.093 121.652 120.570 -0.018 0.000 2.530 624 I HA 0.306 4.473 4.170 -0.005 0.000 0.297 624 I C 0.775 176.723 176.117 -0.281 0.000 1.011 624 I CA -0.876 60.359 61.300 -0.109 0.000 1.107 624 I CB 1.902 39.839 38.000 -0.104 0.000 1.285 624 I HN 0.375 nan 8.210 nan 0.000 0.436 625 S N 3.694 119.120 115.700 -0.457 0.000 2.569 625 S HA -0.027 4.440 4.470 -0.005 0.000 0.274 625 S C 1.151 175.426 174.600 -0.542 0.000 1.353 625 S CA -0.345 57.204 58.200 -1.084 0.000 1.023 625 S CB 0.486 63.280 63.200 -0.675 0.000 0.876 625 S HN 0.808 nan 8.310 nan 0.000 0.540 626 N N 1.550 119.998 118.700 -0.420 0.000 2.309 626 N HA -0.190 4.547 4.740 -0.005 0.000 0.182 626 N C 0.706 176.177 175.510 -0.065 0.000 1.018 626 N CA 1.475 54.464 53.050 -0.103 0.000 0.876 626 N CB -0.855 37.647 38.487 0.025 0.000 0.972 626 N HN 0.866 nan 8.380 nan 0.000 0.434 627 D N -1.029 119.326 120.400 -0.076 0.000 2.340 627 D HA 0.119 4.756 4.640 -0.005 0.000 0.220 627 D C 1.230 177.512 176.300 -0.030 0.000 1.039 627 D CA 0.506 54.486 54.000 -0.032 0.000 0.866 627 D CB -0.577 40.215 40.800 -0.013 0.000 0.913 627 D HN 0.369 nan 8.370 nan 0.000 0.523 628 G N 0.136 108.901 108.800 -0.059 0.000 2.155 628 G HA2 -0.343 3.614 3.960 -0.005 0.000 0.257 628 G HA3 -0.343 3.614 3.960 -0.005 0.000 0.257 628 G C 1.007 175.901 174.900 -0.011 0.000 0.983 628 G CA 1.130 46.214 45.100 -0.027 0.000 0.676 628 G HN 0.646 nan 8.290 nan 0.000 0.528 629 T N -3.344 111.193 114.554 -0.029 0.000 2.990 629 T HA 0.445 4.792 4.350 -0.005 0.000 0.250 629 T C 0.767 175.449 174.700 -0.030 0.000 1.041 629 T CA 0.731 62.826 62.100 -0.008 0.000 1.010 629 T CB 0.627 69.494 68.868 -0.001 0.000 1.003 629 T HN 0.445 nan 8.240 nan 0.000 0.499 630 K N 0.726 121.088 120.400 -0.063 0.000 2.375 630 K HA 0.655 4.971 4.320 -0.005 0.000 0.249 630 K C -1.769 174.750 176.600 -0.134 0.000 0.942 630 K CA -1.000 55.223 56.287 -0.107 0.000 0.806 630 K CB 2.712 35.178 32.500 -0.056 0.000 1.227 630 K HN 0.009 nan 8.250 nan 0.000 0.430 631 L N 1.768 122.847 121.223 -0.240 0.000 2.325 631 L HA 0.495 4.832 4.340 -0.005 0.000 0.278 631 L C -1.705 175.072 176.870 -0.154 0.000 1.023 631 L CA -0.130 54.583 54.840 -0.212 0.000 0.811 631 L CB 0.751 42.554 42.059 -0.427 0.000 1.249 631 L HN 0.542 nan 8.230 nan 0.000 0.431 632 W N 3.270 124.593 121.300 0.040 0.000 2.683 632 W HA 0.672 5.329 4.660 -0.006 0.000 0.329 632 W C -0.533 176.099 176.519 0.188 0.000 1.037 632 W CA -0.388 57.039 57.345 0.137 0.000 1.232 632 W CB 2.228 31.771 29.460 0.139 0.000 1.390 632 W HN 0.603 nan 8.180 nan 0.000 0.465 633 T N 0.017 114.862 114.554 0.484 0.000 2.906 633 T HA 0.883 5.230 4.350 -0.005 0.000 0.295 633 T C -0.310 174.648 174.700 0.431 0.000 1.061 633 T CA -0.866 61.500 62.100 0.444 0.000 1.000 633 T CB 1.927 71.139 68.868 0.573 0.000 1.103 633 T HN 0.586 nan 8.240 nan 0.000 0.486 634 G N -0.569 108.363 108.800 0.219 0.000 2.448 634 G HA2 0.722 4.679 3.960 -0.005 0.000 0.324 634 G HA3 0.722 4.679 3.960 -0.005 0.000 0.324 634 G C -0.403 174.437 174.900 -0.100 0.000 1.203 634 G CA -0.868 44.308 45.100 0.127 0.000 0.954 634 G HN 1.045 nan 8.290 nan 0.000 0.480 635 G N -0.277 108.491 108.800 -0.053 0.000 2.524 635 G HA2 0.474 4.430 3.960 -0.005 0.000 0.310 635 G HA3 0.474 4.430 3.960 -0.005 0.000 0.310 635 G C 0.527 175.374 174.900 -0.090 0.000 1.279 635 G CA -0.792 44.209 45.100 -0.165 0.000 0.974 635 G HN 0.568 nan 8.290 nan 0.000 0.484 636 L N 0.692 121.872 121.223 -0.072 0.000 2.610 636 L HA 0.096 4.433 4.340 -0.005 0.000 0.232 636 L C 1.399 178.273 176.870 0.008 0.000 1.149 636 L CA 0.356 55.153 54.840 -0.072 0.000 0.872 636 L CB 0.001 42.061 42.059 0.003 0.000 0.992 636 L HN 0.649 nan 8.230 nan 0.000 0.447 637 D N -1.910 118.537 120.400 0.078 0.000 2.358 637 D HA -0.063 4.573 4.640 -0.005 0.000 0.224 637 D C 0.155 176.523 176.300 0.114 0.000 1.123 637 D CA -0.265 53.802 54.000 0.113 0.000 0.833 637 D CB -0.239 40.666 40.800 0.174 0.000 0.946 637 D HN 0.066 nan 8.370 nan 0.000 0.505 638 N N -0.129 118.622 118.700 0.084 0.000 2.776 638 N HA -0.151 4.586 4.740 -0.005 0.000 0.250 638 N C -0.625 175.036 175.510 0.251 0.000 1.112 638 N CA 1.461 54.583 53.050 0.120 0.000 0.733 638 N CB -2.245 36.313 38.487 0.119 0.000 1.097 638 N HN 0.669 nan 8.380 nan 0.000 0.558 639 T N -4.004 110.713 114.554 0.271 0.000 2.908 639 T HA 0.766 5.113 4.350 -0.005 0.000 0.290 639 T C -0.122 174.828 174.700 0.416 0.000 1.034 639 T CA -0.776 61.527 62.100 0.338 0.000 1.010 639 T CB 2.724 71.709 68.868 0.195 0.000 1.068 639 T HN -0.105 nan 8.240 nan 0.000 0.481 640 V N 2.282 122.473 119.914 0.461 0.000 2.513 640 V HA 0.633 4.750 4.120 -0.005 0.000 0.299 640 V C -0.086 176.168 176.094 0.267 0.000 1.035 640 V CA -0.899 61.658 62.300 0.427 0.000 0.889 640 V CB 1.611 33.726 31.823 0.486 0.000 0.988 640 V HN 0.868 nan 8.190 nan 0.000 0.440 641 R N 2.436 122.998 120.500 0.103 0.000 2.561 641 R HA 0.616 4.953 4.340 -0.005 0.000 0.297 641 R C -0.553 175.330 176.300 -0.695 0.000 0.969 641 R CA -0.475 55.383 56.100 -0.403 0.000 0.879 641 R CB 2.239 32.095 30.300 -0.740 0.000 1.178 641 R HN 0.817 nan 8.270 nan 0.000 0.445 642 S N 1.131 116.157 115.700 -1.124 0.000 2.578 642 S HA 0.605 5.072 4.470 -0.005 0.000 0.283 642 S C -0.920 172.936 174.600 -1.242 0.000 1.195 642 S CA -0.763 56.545 58.200 -1.486 0.000 1.050 642 S CB 0.898 62.958 63.200 -1.900 0.000 1.012 642 S HN 0.509 nan 8.310 nan 0.000 0.511 643 W N 0.214 121.096 121.300 -0.696 0.000 2.915 643 W HA 0.416 5.072 4.660 -0.006 0.000 0.337 643 W C -0.785 175.463 176.519 -0.452 0.000 1.102 643 W CA -0.774 56.225 57.345 -0.576 0.000 1.224 643 W CB 1.126 30.030 29.460 -0.927 0.000 1.416 643 W HN 0.719 nan 8.180 nan 0.000 0.503 644 D N 2.163 122.532 120.400 -0.051 0.000 2.339 644 D HA 0.166 4.803 4.640 -0.005 0.000 0.256 644 D C 0.920 177.273 176.300 0.088 0.000 1.214 644 D CA 0.120 54.115 54.000 -0.007 0.000 0.877 644 D CB 1.017 41.829 40.800 0.019 0.000 1.111 644 D HN 0.420 nan 8.370 nan 0.000 0.478 645 L N 3.955 125.220 121.223 0.070 0.000 2.141 645 L HA -0.095 4.242 4.340 -0.005 0.000 0.209 645 L C 2.591 179.587 176.870 0.210 0.000 1.094 645 L CA 0.667 55.625 54.840 0.198 0.000 0.763 645 L CB -0.418 41.735 42.059 0.157 0.000 0.908 645 L HN 0.565 nan 8.230 nan 0.000 0.437 646 R N 0.675 121.251 120.500 0.127 0.000 2.062 646 R HA -0.128 4.209 4.340 -0.005 0.000 0.226 646 R C 1.640 178.000 176.300 0.099 0.000 1.125 646 R CA 1.515 57.674 56.100 0.098 0.000 0.966 646 R CB -0.333 30.003 30.300 0.061 0.000 0.861 646 R HN 0.359 nan 8.270 nan 0.000 0.433 647 E N -0.418 119.844 120.200 0.104 0.000 2.250 647 E HA 0.086 4.433 4.350 -0.005 0.000 0.192 647 E C 0.836 177.521 176.600 0.143 0.000 0.986 647 E CA 0.572 57.028 56.400 0.093 0.000 0.849 647 E CB 0.300 30.039 29.700 0.063 0.000 0.797 647 E HN 0.727 nan 8.360 nan 0.000 0.482 648 G N 2.218 111.179 108.800 0.268 0.000 2.175 648 G HA2 -0.311 3.646 3.960 -0.005 0.000 0.244 648 G HA3 -0.311 3.646 3.960 -0.005 0.000 0.244 648 G C 0.281 175.466 174.900 0.475 0.000 0.982 648 G CA 0.395 45.766 45.100 0.451 0.000 0.641 648 G HN 0.303 nan 8.290 nan 0.000 0.527 649 R N 0.299 120.972 120.500 0.290 0.000 2.536 649 R HA 0.667 5.004 4.340 -0.005 0.000 0.279 649 R C 0.090 176.488 176.300 0.162 0.000 1.001 649 R CA -0.712 55.520 56.100 0.220 0.000 1.027 649 R CB 1.025 31.376 30.300 0.085 0.000 1.096 649 R HN 0.262 nan 8.270 nan 0.000 0.502 650 Q N 1.853 121.682 119.800 0.049 0.000 2.337 650 Q HA 0.047 4.383 4.340 -0.005 0.000 0.270 650 Q C -0.109 175.675 176.000 -0.360 0.000 1.002 650 Q CA 0.009 55.545 55.803 -0.445 0.000 0.888 650 Q CB 0.969 29.302 28.738 -0.674 0.000 1.222 650 Q HN 0.803 nan 8.270 nan 0.000 0.400 651 L N 1.884 122.819 121.223 -0.480 0.000 2.488 651 L HA 0.180 4.517 4.340 -0.005 0.000 0.186 651 L C 0.457 177.122 176.870 -0.341 0.000 1.124 651 L CA 0.264 54.900 54.840 -0.340 0.000 0.838 651 L CB 0.263 42.135 42.059 -0.311 0.000 1.107 651 L HN 0.606 nan 8.230 nan 0.000 0.494 652 Q N -0.008 119.533 119.800 -0.432 0.000 2.297 652 Q HA 0.474 4.811 4.340 -0.005 0.000 0.268 652 Q C -1.116 174.665 176.000 -0.366 0.000 1.045 652 Q CA -0.397 55.209 55.803 -0.329 0.000 0.861 652 Q CB 2.601 31.240 28.738 -0.166 0.000 1.344 652 Q HN 0.029 nan 8.270 nan 0.000 0.452 653 Q N 1.218 120.830 119.800 -0.314 0.000 2.274 653 Q HA 0.281 4.618 4.340 -0.005 0.000 0.268 653 Q C -1.675 174.150 176.000 -0.292 0.000 1.015 653 Q CA -0.416 55.243 55.803 -0.239 0.000 0.775 653 Q CB 1.354 29.948 28.738 -0.240 0.000 1.256 653 Q HN 0.655 nan 8.270 nan 0.000 0.442 654 H N 2.934 121.972 119.070 -0.053 0.000 2.481 654 H HA 0.319 4.872 4.556 -0.004 0.000 0.333 654 H C -1.113 174.120 175.328 -0.158 0.000 1.066 654 H CA -0.665 55.299 56.048 -0.140 0.000 1.209 654 H CB 1.579 31.289 29.762 -0.087 0.000 1.445 654 H HN 0.593 nan 8.280 nan 0.000 0.488 655 D N 3.855 124.127 120.400 -0.215 0.000 2.217 655 D HA 0.252 4.889 4.640 -0.005 0.000 0.243 655 D C -0.186 175.962 176.300 -0.254 0.000 1.054 655 D CA -0.063 53.871 54.000 -0.110 0.000 0.838 655 D CB 1.561 42.309 40.800 -0.086 0.000 1.162 655 D HN 0.266 nan 8.370 nan 0.000 0.472 656 F N -0.454 119.521 119.950 0.041 0.000 2.661 656 F HA 0.214 4.739 4.527 -0.003 0.000 0.347 656 F C 1.897 177.707 175.800 0.016 0.000 1.086 656 F CA -0.824 57.194 58.000 0.030 0.000 1.016 656 F CB 1.206 40.220 39.000 0.023 0.000 1.368 656 F HN 0.154 nan 8.300 nan 0.000 0.505 657 T N -3.205 111.491 114.554 0.238 0.000 3.107 657 T HA 0.247 4.594 4.350 -0.005 0.000 0.249 657 T C 0.198 174.958 174.700 0.100 0.000 1.096 657 T CA 0.484 62.660 62.100 0.127 0.000 1.012 657 T CB -0.437 68.491 68.868 0.099 0.000 0.977 657 T HN 0.533 nan 8.240 nan 0.000 0.527 658 S N -0.071 115.689 115.700 0.101 0.000 2.671 658 S HA 0.490 4.957 4.470 -0.005 0.000 0.277 658 S C -1.286 173.283 174.600 -0.052 0.000 1.165 658 S CA -1.182 57.033 58.200 0.025 0.000 0.822 658 S CB 1.420 64.634 63.200 0.022 0.000 1.150 658 S HN 0.327 nan 8.310 nan 0.000 0.479 659 Q N 0.292 119.996 119.800 -0.160 0.000 2.392 659 Q HA 0.376 4.713 4.340 -0.005 0.000 0.262 659 Q C -0.854 174.813 176.000 -0.556 0.000 1.003 659 Q CA -0.100 55.486 55.803 -0.362 0.000 0.888 659 Q CB 0.270 28.674 28.738 -0.556 0.000 1.260 659 Q HN 0.542 nan 8.270 nan 0.000 0.435 660 I N 1.801 122.072 120.570 -0.499 0.000 2.342 660 I HA 0.064 4.231 4.170 -0.005 0.000 0.291 660 I C -0.019 175.770 176.117 -0.547 0.000 1.010 660 I CA 0.474 61.506 61.300 -0.448 0.000 1.308 660 I CB 0.461 38.308 38.000 -0.256 0.000 1.400 660 I HN 0.625 nan 8.210 nan 0.000 0.488 661 F N 2.436 122.327 119.950 -0.097 0.000 2.694 661 F HA 0.199 4.722 4.527 -0.005 0.000 0.292 661 F C 0.828 176.585 175.800 -0.070 0.000 1.121 661 F CA -0.006 57.941 58.000 -0.089 0.000 1.352 661 F CB 0.376 39.315 39.000 -0.102 0.000 1.107 661 F HN 0.512 nan 8.300 nan 0.000 0.597 662 S N 0.560 116.296 115.700 0.060 0.000 2.547 662 S HA 0.747 5.213 4.470 -0.005 0.000 0.270 662 S C -1.328 173.263 174.600 -0.015 0.000 1.150 662 S CA -0.889 57.331 58.200 0.034 0.000 0.850 662 S CB 2.319 65.539 63.200 0.032 0.000 1.118 662 S HN 0.144 nan 8.310 nan 0.000 0.461 663 L N -1.817 119.409 121.223 0.006 0.000 2.671 663 L HA 1.087 5.424 4.340 -0.005 0.000 0.259 663 L C -0.503 176.379 176.870 0.020 0.000 1.021 663 L CA -0.339 54.495 54.840 -0.010 0.000 0.871 663 L CB 1.282 43.362 42.059 0.035 0.000 1.472 663 L HN 1.282 nan 8.230 nan 0.000 0.410 664 G N -0.152 108.658 108.800 0.016 0.000 2.759 664 G HA2 0.491 4.448 3.960 -0.005 0.000 0.297 664 G HA3 0.491 4.448 3.960 -0.005 0.000 0.297 664 G C -2.560 172.424 174.900 0.140 0.000 1.434 664 G CA -0.548 44.628 45.100 0.127 0.000 0.980 664 G HN 0.800 nan 8.290 nan 0.000 0.531 665 Y N 1.518 121.766 120.300 -0.086 0.000 2.335 665 Y HA 0.432 4.977 4.550 -0.007 0.000 0.339 665 Y C 0.946 176.444 175.900 -0.670 0.000 0.987 665 Y CA -0.665 57.237 58.100 -0.330 0.000 1.140 665 Y CB 1.185 39.473 38.460 -0.287 0.000 1.173 665 Y HN 0.689 nan 8.280 nan 0.000 0.486 666 C N 10.117 128.704 119.300 -1.187 0.000 2.517 666 C HA 0.047 4.504 4.460 -0.005 0.000 0.403 666 C C -0.883 173.791 174.990 -0.527 0.000 1.467 666 C CA -1.350 56.776 59.018 -1.487 0.000 1.542 666 C CB -0.104 27.059 27.740 -0.961 0.000 2.482 666 C HN 0.770 nan 8.230 nan 0.000 0.610 667 P HA -0.073 nan 4.420 nan 0.000 0.228 667 P C 1.097 178.363 177.300 -0.057 0.000 1.151 667 P CA 1.864 64.882 63.100 -0.136 0.000 0.770 667 P CB -0.236 31.401 31.700 -0.104 0.000 0.786 668 T N -4.938 109.567 114.554 -0.081 0.000 3.069 668 T HA 0.490 4.837 4.350 -0.005 0.000 0.252 668 T C 0.915 175.617 174.700 0.004 0.000 1.053 668 T CA 0.152 62.246 62.100 -0.011 0.000 0.964 668 T CB -0.238 68.638 68.868 0.013 0.000 1.005 668 T HN 0.322 nan 8.240 nan 0.000 0.532 669 G N 1.068 109.858 108.800 -0.017 0.000 2.655 669 G HA2 0.001 3.958 3.960 -0.005 0.000 0.680 669 G HA3 0.001 3.958 3.960 -0.005 0.000 0.680 669 G C 0.008 174.804 174.900 -0.173 0.000 1.302 669 G CA 0.318 45.420 45.100 0.003 0.000 0.872 669 G HN 0.411 nan 8.290 nan 0.000 0.540 670 E N -2.689 117.336 120.200 -0.291 0.000 4.756 670 E HA -0.218 4.129 4.350 -0.005 0.000 0.242 670 E C 0.034 176.111 176.600 -0.871 0.000 0.834 670 E CA 2.091 58.151 56.400 -0.565 0.000 2.024 670 E CB -1.104 28.233 29.700 -0.605 0.000 1.768 670 E HN 0.885 nan 8.360 nan 0.000 0.481 671 W N 0.523 121.548 121.300 -0.458 0.000 2.883 671 W HA 0.652 5.309 4.660 -0.006 0.000 0.335 671 W C -0.896 175.178 176.519 -0.742 0.000 1.083 671 W CA -0.837 56.247 57.345 -0.435 0.000 1.233 671 W CB 1.239 30.547 29.460 -0.254 0.000 1.412 671 W HN 0.081 nan 8.180 nan 0.000 0.490 672 L N 3.229 124.232 121.223 -0.367 0.000 2.349 672 L HA 0.861 5.198 4.340 -0.005 0.000 0.278 672 L C -0.303 176.433 176.870 -0.222 0.000 0.996 672 L CA -0.542 54.018 54.840 -0.467 0.000 0.825 672 L CB 1.141 42.780 42.059 -0.700 0.000 1.243 672 L HN 0.519 nan 8.230 nan 0.000 0.412 673 A N 4.981 127.681 122.820 -0.200 0.000 2.309 673 A HA 0.760 5.077 4.320 -0.005 0.000 0.298 673 A C -0.982 176.451 177.584 -0.252 0.000 1.165 673 A CA -0.428 51.396 52.037 -0.356 0.000 0.821 673 A CB 0.841 19.301 19.000 -0.901 0.000 1.102 673 A HN 0.554 nan 8.150 nan 0.000 0.500 674 V N 1.666 121.441 119.914 -0.232 0.000 2.638 674 V HA 0.671 4.788 4.120 -0.005 0.000 0.306 674 V C 0.574 176.539 176.094 -0.214 0.000 1.052 674 V CA -0.300 61.870 62.300 -0.215 0.000 0.885 674 V CB 1.880 33.530 31.823 -0.288 0.000 0.999 674 V HN 1.165 nan 8.190 nan 0.000 0.424 675 G N 5.113 113.818 108.800 -0.158 0.000 2.335 675 G HA2 0.641 4.598 3.960 -0.005 0.000 0.314 675 G HA3 0.641 4.598 3.960 -0.005 0.000 0.314 675 G C -0.568 174.272 174.900 -0.101 0.000 1.129 675 G CA -0.545 44.492 45.100 -0.105 0.000 0.912 675 G HN 0.370 nan 8.290 nan 0.000 0.443 676 M N 1.376 120.918 119.600 -0.097 0.000 2.472 676 M HA 0.333 4.810 4.480 -0.005 0.000 0.331 676 M C 1.229 177.571 176.300 0.070 0.000 1.170 676 M CA -1.077 54.163 55.300 -0.100 0.000 1.009 676 M CB 1.642 34.161 32.600 -0.135 0.000 1.672 676 M HN 0.746 nan 8.290 nan 0.000 0.453 677 E N 1.239 121.498 120.200 0.098 0.000 2.171 677 E HA -0.182 4.165 4.350 -0.005 0.000 0.197 677 E C 1.300 177.988 176.600 0.148 0.000 0.997 677 E CA 1.883 58.459 56.400 0.293 0.000 0.810 677 E CB 0.382 30.231 29.700 0.248 0.000 0.738 677 E HN 0.773 nan 8.360 nan 0.000 0.467 678 S N -0.301 115.445 115.700 0.077 0.000 2.507 678 S HA -0.121 4.346 4.470 -0.005 0.000 0.235 678 S C 1.348 176.005 174.600 0.094 0.000 0.988 678 S CA 1.325 59.573 58.200 0.080 0.000 0.944 678 S CB -0.245 62.996 63.200 0.068 0.000 0.762 678 S HN 0.473 nan 8.310 nan 0.000 0.526 679 S N -0.744 115.007 115.700 0.085 0.000 2.205 679 S HA -0.216 4.251 4.470 -0.005 0.000 0.252 679 S C -0.219 174.444 174.600 0.105 0.000 1.223 679 S CA 0.387 58.655 58.200 0.113 0.000 1.349 679 S CB -2.966 60.333 63.200 0.165 0.000 1.671 679 S HN 0.751 nan 8.310 nan 0.000 0.604 680 N N 1.206 119.921 118.700 0.024 0.000 2.508 680 N HA 0.454 5.190 4.740 -0.005 0.000 0.264 680 N C -0.532 174.925 175.510 -0.087 0.000 1.216 680 N CA 0.248 53.244 53.050 -0.090 0.000 0.943 680 N CB 1.080 39.488 38.487 -0.132 0.000 1.113 680 N HN 0.249 nan 8.380 nan 0.000 0.447 681 V N 2.349 122.180 119.914 -0.138 0.000 2.394 681 V HA 0.154 4.270 4.120 -0.005 0.000 0.282 681 V C -0.035 175.950 176.094 -0.182 0.000 1.031 681 V CA -0.425 61.764 62.300 -0.185 0.000 0.881 681 V CB 1.182 32.834 31.823 -0.286 0.000 0.982 681 V HN 0.596 nan 8.190 nan 0.000 0.451 682 E N 4.008 124.121 120.200 -0.145 0.000 2.151 682 E HA 0.417 4.764 4.350 -0.005 0.000 0.275 682 E C -1.189 175.383 176.600 -0.046 0.000 0.936 682 E CA -0.584 55.791 56.400 -0.043 0.000 0.777 682 E CB 2.515 32.245 29.700 0.050 0.000 1.108 682 E HN 0.395 nan 8.360 nan 0.000 0.401 683 V N 4.909 124.844 119.914 0.035 0.000 2.294 683 V HA 0.224 4.341 4.120 -0.005 0.000 0.272 683 V C 0.291 176.523 176.094 0.229 0.000 1.027 683 V CA -0.582 61.757 62.300 0.065 0.000 0.823 683 V CB 0.228 32.074 31.823 0.038 0.000 1.030 683 V HN 0.498 nan 8.190 nan 0.000 0.457 684 L N 3.972 125.277 121.223 0.137 0.000 2.349 684 L HA 0.423 4.759 4.340 -0.005 0.000 0.275 684 L C 0.294 177.282 176.870 0.196 0.000 1.115 684 L CA -0.571 54.341 54.840 0.121 0.000 0.820 684 L CB 0.501 42.510 42.059 -0.085 0.000 1.135 684 L HN 0.567 nan 8.230 nan 0.000 0.445 685 H N 3.014 122.108 119.070 0.040 0.000 2.864 685 H HA 0.182 4.735 4.556 -0.005 0.000 0.281 685 H C -0.586 174.539 175.328 -0.339 0.000 1.093 685 H CA -0.543 55.283 56.048 -0.370 0.000 1.453 685 H CB 0.796 30.386 29.762 -0.287 0.000 1.462 685 H HN 0.222 nan 8.280 nan 0.000 0.480 686 V N 7.189 126.903 119.914 -0.334 0.000 2.493 686 V HA -0.086 4.031 4.120 -0.005 0.000 0.292 686 V C 0.678 176.653 176.094 -0.198 0.000 1.016 686 V CA 0.483 62.621 62.300 -0.269 0.000 1.097 686 V CB 0.094 31.726 31.823 -0.320 0.000 0.947 686 V HN 1.021 nan 8.190 nan 0.000 0.479 687 N N 2.037 120.723 118.700 -0.023 0.000 2.972 687 N HA -0.163 4.574 4.740 -0.005 0.000 0.225 687 N C 0.117 175.564 175.510 -0.105 0.000 0.883 687 N CA 1.378 54.412 53.050 -0.027 0.000 1.010 687 N CB -0.620 37.834 38.487 -0.055 0.000 1.052 687 N HN 0.730 nan 8.380 nan 0.000 0.598 688 K N 0.407 120.694 120.400 -0.189 0.000 2.166 688 K HA 0.397 4.713 4.320 -0.005 0.000 0.245 688 K C -1.542 175.036 176.600 -0.037 0.000 0.967 688 K CA -1.419 54.755 56.287 -0.189 0.000 0.863 688 K CB 1.714 33.936 32.500 -0.464 0.000 1.107 688 K HN -0.130 nan 8.250 nan 0.000 0.436 689 P HA -0.101 nan 4.420 nan 0.000 0.229 689 P C -0.257 177.057 177.300 0.025 0.000 1.160 689 P CA 0.870 63.974 63.100 0.008 0.000 0.777 689 P CB 0.167 31.860 31.700 -0.011 0.000 0.814 690 D N 1.138 121.579 120.400 0.069 0.000 2.388 690 D HA 0.312 4.948 4.640 -0.005 0.000 0.254 690 D C 0.026 176.383 176.300 0.096 0.000 1.111 690 D CA -0.324 53.700 54.000 0.041 0.000 0.993 690 D CB 1.793 42.649 40.800 0.094 0.000 1.118 690 D HN 0.187 nan 8.370 nan 0.000 0.502 691 K N -1.174 119.200 120.400 -0.043 0.000 2.607 691 K HA 0.361 4.678 4.320 -0.005 0.000 0.287 691 K C -1.744 174.754 176.600 -0.170 0.000 0.996 691 K CA -0.916 55.392 56.287 0.035 0.000 0.876 691 K CB 0.727 33.284 32.500 0.096 0.000 1.496 691 K HN 0.374 nan 8.250 nan 0.000 0.415 692 Y N 0.711 121.134 120.300 0.206 0.000 2.387 692 Y HA 0.352 4.899 4.550 -0.005 0.000 0.330 692 Y C -0.155 175.805 175.900 0.100 0.000 1.133 692 Y CA -0.620 57.576 58.100 0.161 0.000 1.152 692 Y CB 2.232 40.742 38.460 0.083 0.000 1.215 692 Y HN 0.377 nan 8.280 nan 0.000 0.466 693 Q N 3.159 123.144 119.800 0.309 0.000 2.330 693 Q HA 0.618 4.955 4.340 -0.005 0.000 0.269 693 Q C -1.543 174.566 176.000 0.182 0.000 1.022 693 Q CA -0.670 55.228 55.803 0.159 0.000 0.796 693 Q CB 2.465 31.315 28.738 0.187 0.000 1.271 693 Q HN 0.558 nan 8.270 nan 0.000 0.450 694 L N 2.843 124.001 121.223 -0.108 0.000 2.362 694 L HA 0.522 4.859 4.340 -0.005 0.000 0.275 694 L C -0.470 176.360 176.870 -0.066 0.000 0.998 694 L CA -0.751 54.053 54.840 -0.061 0.000 0.820 694 L CB 1.420 43.093 42.059 -0.643 0.000 1.270 694 L HN 0.625 nan 8.230 nan 0.000 0.415 695 H N 5.974 125.305 119.070 0.435 0.000 2.423 695 H HA 0.334 4.888 4.556 -0.005 0.000 0.237 695 H C -0.087 175.472 175.328 0.386 0.000 1.391 695 H CA -0.194 56.088 56.048 0.390 0.000 1.453 695 H CB 1.519 31.503 29.762 0.370 0.000 1.484 695 H HN 0.549 nan 8.280 nan 0.000 0.505 696 L N 1.426 122.918 121.223 0.448 0.000 3.333 696 L HA 0.200 4.537 4.340 -0.005 0.000 0.299 696 L C 0.003 176.808 176.870 -0.107 0.000 1.256 696 L CA 0.013 54.919 54.840 0.110 0.000 1.037 696 L CB 0.432 42.390 42.059 -0.169 0.000 1.423 696 L HN 0.454 nan 8.230 nan 0.000 0.605 697 H N -0.094 119.090 119.070 0.189 0.000 2.621 697 H HA 0.314 4.865 4.556 -0.007 0.000 0.360 697 H C -0.153 175.240 175.328 0.109 0.000 1.163 697 H CA -0.378 55.742 56.048 0.120 0.000 1.194 697 H CB 2.217 32.052 29.762 0.123 0.000 1.649 697 H HN 0.076 nan 8.280 nan 0.000 0.532 698 E N 0.548 120.870 120.200 0.202 0.000 2.472 698 E HA 0.102 4.449 4.350 -0.005 0.000 0.196 698 E C 0.242 176.914 176.600 0.119 0.000 1.033 698 E CA 0.047 56.529 56.400 0.137 0.000 0.886 698 E CB 0.986 30.739 29.700 0.089 0.000 0.944 698 E HN 0.248 nan 8.360 nan 0.000 0.492 699 S N -0.966 114.810 115.700 0.127 0.000 2.973 699 S HA 0.262 4.729 4.470 -0.005 0.000 0.317 699 S C -0.766 173.857 174.600 0.039 0.000 1.196 699 S CA -0.873 57.369 58.200 0.069 0.000 0.894 699 S CB 0.618 63.837 63.200 0.031 0.000 1.292 699 S HN 0.235 nan 8.310 nan 0.000 0.614 700 C N 2.328 121.625 119.300 -0.004 0.000 2.563 700 C HA 0.277 4.734 4.460 -0.005 0.000 0.411 700 C C 0.409 175.328 174.990 -0.119 0.000 1.386 700 C CA -0.619 58.389 59.018 -0.016 0.000 1.703 700 C CB -1.066 26.579 27.740 -0.158 0.000 2.596 700 C HN 0.477 nan 8.230 nan 0.000 0.605 701 V N 6.514 126.370 119.914 -0.095 0.000 2.356 701 V HA 0.052 4.169 4.120 -0.005 0.000 0.258 701 V C 1.018 177.062 176.094 -0.083 0.000 1.065 701 V CA 0.311 62.479 62.300 -0.220 0.000 0.935 701 V CB 0.189 31.889 31.823 -0.205 0.000 1.061 701 V HN 0.806 nan 8.190 nan 0.000 0.484 702 L N 3.284 124.419 121.223 -0.148 0.000 2.179 702 L HA 0.112 4.448 4.340 -0.005 0.000 0.208 702 L C 1.059 177.905 176.870 -0.040 0.000 1.096 702 L CA 0.888 55.648 54.840 -0.133 0.000 0.779 702 L CB 0.032 41.977 42.059 -0.190 0.000 0.922 702 L HN 0.813 nan 8.230 nan 0.000 0.443 703 S N -0.136 115.547 115.700 -0.028 0.000 2.550 703 S HA 0.688 5.155 4.470 -0.005 0.000 0.270 703 S C -1.060 173.553 174.600 0.022 0.000 1.145 703 S CA -0.910 57.295 58.200 0.009 0.000 0.852 703 S CB 2.330 65.540 63.200 0.017 0.000 1.119 703 S HN 0.096 nan 8.310 nan 0.000 0.465 704 L N -0.817 120.421 121.223 0.026 0.000 2.671 704 L HA 1.043 5.380 4.340 -0.005 0.000 0.259 704 L C -1.448 175.423 176.870 0.002 0.000 1.021 704 L CA -0.718 54.141 54.840 0.032 0.000 0.871 704 L CB 1.566 43.640 42.059 0.024 0.000 1.472 704 L HN 0.969 nan 8.230 nan 0.000 0.410 705 K N 0.858 121.243 120.400 -0.024 0.000 2.561 705 K HA 0.632 4.949 4.320 -0.005 0.000 0.254 705 K C -1.969 174.538 176.600 -0.154 0.000 0.942 705 K CA -0.250 56.003 56.287 -0.056 0.000 0.818 705 K CB 1.104 33.591 32.500 -0.022 0.000 1.306 705 K HN 0.560 nan 8.250 nan 0.000 0.435 706 F N 2.535 122.382 119.950 -0.172 0.000 2.429 706 F HA 0.486 5.009 4.527 -0.008 0.000 0.348 706 F C 1.089 176.626 175.800 -0.438 0.000 1.109 706 F CA 0.302 58.156 58.000 -0.244 0.000 1.232 706 F CB 1.185 40.033 39.000 -0.254 0.000 1.157 706 F HN 0.658 nan 8.300 nan 0.000 0.564 707 A N 3.495 126.034 122.820 -0.469 0.000 2.483 707 A HA 0.041 4.358 4.320 -0.005 0.000 0.238 707 A C 0.511 177.941 177.584 -0.255 0.000 1.070 707 A CA -0.185 51.502 52.037 -0.583 0.000 0.770 707 A CB -0.102 18.198 19.000 -1.167 0.000 1.008 707 A HN 0.860 nan 8.150 nan 0.000 0.497 708 Y N 1.150 121.408 120.300 -0.070 0.000 2.256 708 Y HA -0.289 4.252 4.550 -0.015 0.000 0.288 708 Y C 2.713 178.614 175.900 0.003 0.000 1.155 708 Y CA 2.304 60.402 58.100 -0.003 0.000 1.203 708 Y CB -0.646 37.830 38.460 0.026 0.000 0.980 708 Y HN 0.841 nan 8.280 nan 0.000 0.530 709 C N -1.602 117.775 119.300 0.128 0.000 2.456 709 C HA 0.383 4.840 4.460 -0.005 0.000 0.279 709 C C 2.344 177.372 174.990 0.063 0.000 1.427 709 C CA 0.175 59.255 59.018 0.104 0.000 1.778 709 C CB -1.012 26.812 27.740 0.139 0.000 1.842 709 C HN 0.782 nan 8.230 nan 0.000 0.531 710 G N 0.941 109.755 108.800 0.022 0.000 2.189 710 G HA2 -0.335 3.622 3.960 -0.005 0.000 0.267 710 G HA3 -0.335 3.622 3.960 -0.005 0.000 0.267 710 G C 0.888 175.880 174.900 0.153 0.000 0.975 710 G CA 0.830 45.959 45.100 0.048 0.000 0.644 710 G HN 0.661 nan 8.290 nan 0.000 0.537 711 K N -0.812 119.683 120.400 0.159 0.000 2.366 711 K HA 0.131 4.447 4.320 -0.005 0.000 0.198 711 K C 1.017 177.798 176.600 0.302 0.000 1.044 711 K CA 1.103 57.519 56.287 0.214 0.000 0.973 711 K CB 0.106 32.761 32.500 0.258 0.000 0.767 711 K HN 0.751 nan 8.250 nan 0.000 0.475 712 W N 0.469 121.842 121.300 0.122 0.000 3.075 712 W HA 0.494 5.144 4.660 -0.016 0.000 0.334 712 W C -1.488 175.091 176.519 0.099 0.000 1.243 712 W CA -1.625 55.730 57.345 0.016 0.000 1.170 712 W CB 0.160 29.567 29.460 -0.089 0.000 1.452 712 W HN -0.162 nan 8.180 nan 0.000 0.572 713 F N 0.546 120.408 119.950 -0.147 0.000 2.664 713 F HA 0.818 5.339 4.527 -0.009 0.000 0.317 713 F C -0.992 174.763 175.800 -0.075 0.000 1.108 713 F CA -1.525 56.218 58.000 -0.429 0.000 0.957 713 F CB 0.951 39.325 39.000 -1.045 0.000 1.365 713 F HN 0.402 nan 8.300 nan 0.000 0.475 714 V N -0.046 119.882 119.914 0.023 0.000 2.769 714 V HA 0.927 5.044 4.120 -0.005 0.000 0.312 714 V C -0.629 175.592 176.094 0.212 0.000 1.061 714 V CA -0.295 62.029 62.300 0.039 0.000 0.931 714 V CB 1.005 32.843 31.823 0.025 0.000 1.010 714 V HN 1.324 nan 8.190 nan 0.000 0.433 715 S N 1.792 117.659 115.700 0.278 0.000 2.599 715 S HA 0.921 5.388 4.470 -0.005 0.000 0.294 715 S C -0.258 174.492 174.600 0.249 0.000 1.094 715 S CA -0.054 58.336 58.200 0.317 0.000 0.931 715 S CB 1.920 65.439 63.200 0.531 0.000 1.093 715 S HN 1.903 nan 8.310 nan 0.000 0.488 716 T N -1.459 113.161 114.554 0.110 0.000 2.907 716 T HA 0.849 5.196 4.350 -0.005 0.000 0.292 716 T C -0.012 174.632 174.700 -0.095 0.000 1.043 716 T CA -0.573 61.579 62.100 0.086 0.000 1.003 716 T CB 1.301 70.198 68.868 0.048 0.000 1.084 716 T HN 1.276 nan 8.240 nan 0.000 0.483 717 G N 0.597 109.397 108.800 0.000 0.000 2.574 717 G HA2 0.471 4.428 3.960 -0.005 0.000 0.299 717 G HA3 0.471 4.428 3.960 -0.005 0.000 0.299 717 G C 0.252 175.136 174.900 -0.027 0.000 1.298 717 G CA -0.951 44.091 45.100 -0.095 0.000 0.952 717 G HN 0.833 nan 8.290 nan 0.000 0.477 718 K N -0.258 120.098 120.400 -0.074 0.000 2.218 718 K HA -0.140 4.177 4.320 -0.005 0.000 0.205 718 K C 1.615 178.212 176.600 -0.006 0.000 1.046 718 K CA 1.718 57.967 56.287 -0.065 0.000 0.933 718 K CB 0.180 32.621 32.500 -0.099 0.000 0.728 718 K HN 0.624 nan 8.250 nan 0.000 0.454 719 D N -0.662 119.766 120.400 0.048 0.000 2.352 719 D HA -0.105 4.532 4.640 -0.005 0.000 0.232 719 D C -0.298 176.037 176.300 0.059 0.000 1.055 719 D CA 0.451 54.491 54.000 0.067 0.000 0.891 719 D CB -0.585 40.281 40.800 0.110 0.000 0.897 719 D HN 0.338 nan 8.370 nan 0.000 0.529 720 N N -1.484 117.247 118.700 0.052 0.000 2.984 720 N HA -0.153 4.584 4.740 -0.005 0.000 0.227 720 N C -0.633 174.908 175.510 0.053 0.000 0.903 720 N CA 0.149 53.224 53.050 0.041 0.000 0.995 720 N CB -1.153 37.349 38.487 0.024 0.000 1.065 720 N HN 0.256 nan 8.380 nan 0.000 0.585 721 L N 1.654 122.928 121.223 0.085 0.000 2.307 721 L HA 0.523 4.860 4.340 -0.005 0.000 0.282 721 L C -0.141 176.784 176.870 0.093 0.000 1.051 721 L CA -0.717 54.148 54.840 0.042 0.000 0.804 721 L CB 1.359 43.372 42.059 -0.076 0.000 1.197 721 L HN 0.060 nan 8.230 nan 0.000 0.431 722 L N 4.391 125.622 121.223 0.013 0.000 2.265 722 L HA 0.437 4.774 4.340 -0.005 0.000 0.289 722 L C -0.629 176.150 176.870 -0.153 0.000 1.033 722 L CA 0.051 54.879 54.840 -0.019 0.000 0.814 722 L CB 0.697 42.719 42.059 -0.061 0.000 1.203 722 L HN 0.465 nan 8.230 nan 0.000 0.423 723 N N 4.337 122.885 118.700 -0.253 0.000 2.400 723 N HA 0.646 5.383 4.740 -0.005 0.000 0.288 723 N C -0.890 174.105 175.510 -0.859 0.000 1.024 723 N CA -0.293 52.354 53.050 -0.671 0.000 0.894 723 N CB 2.052 40.012 38.487 -0.879 0.000 1.173 723 N HN 0.742 nan 8.380 nan 0.000 0.487 724 A N 2.292 124.388 122.820 -1.205 0.000 2.292 724 A HA 0.688 5.004 4.320 -0.005 0.000 0.319 724 A C -1.236 175.732 177.584 -1.027 0.000 1.206 724 A CA -0.537 50.800 52.037 -1.167 0.000 0.835 724 A CB 0.402 18.210 19.000 -1.986 0.000 1.164 724 A HN 0.681 nan 8.150 nan 0.000 0.505 725 W N 1.162 122.019 121.300 -0.738 0.000 2.883 725 W HA 0.617 5.272 4.660 -0.008 0.000 0.335 725 W C 0.233 176.358 176.519 -0.657 0.000 1.083 725 W CA -0.716 56.142 57.345 -0.812 0.000 1.233 725 W CB 1.556 30.161 29.460 -1.424 0.000 1.412 725 W HN 0.711 nan 8.180 nan 0.000 0.490 726 R N 1.369 121.733 120.500 -0.227 0.000 2.389 726 R HA 0.361 4.698 4.340 -0.005 0.000 0.295 726 R C -0.011 176.056 176.300 -0.389 0.000 1.075 726 R CA 0.212 56.150 56.100 -0.271 0.000 1.005 726 R CB 0.403 30.499 30.300 -0.339 0.000 0.987 726 R HN 0.408 nan 8.270 nan 0.000 0.452 727 T N 7.650 122.065 114.554 -0.231 0.000 2.907 727 T HA 0.178 4.525 4.350 -0.005 0.000 0.298 727 T C -1.627 172.592 174.700 -0.802 0.000 1.017 727 T CA -0.986 60.939 62.100 -0.291 0.000 1.118 727 T CB 1.291 70.188 68.868 0.048 0.000 0.948 727 T HN 0.585 nan 8.240 nan 0.000 0.531 728 P HA 0.050 nan 4.420 nan 0.000 0.239 728 P C 0.704 177.314 177.300 -1.150 0.000 1.188 728 P CA 0.485 62.881 63.100 -1.174 0.000 0.794 728 P CB 0.048 30.410 31.700 -2.229 0.000 0.937 729 Y N -1.437 118.247 120.300 -1.027 0.000 2.490 729 Y HA 0.556 5.104 4.550 -0.003 0.000 0.281 729 Y C 1.343 176.914 175.900 -0.548 0.000 1.174 729 Y CA -0.781 56.539 58.100 -1.299 0.000 1.295 729 Y CB -1.351 36.494 38.460 -1.025 0.000 1.062 729 Y HN -0.017 nan 8.280 nan 0.000 0.522 730 G N 0.660 109.238 108.800 -0.371 0.000 2.298 730 G HA2 -0.105 3.852 3.960 -0.005 0.000 0.287 730 G HA3 -0.105 3.852 3.960 -0.005 0.000 0.287 730 G C 0.280 175.313 174.900 0.222 0.000 1.075 730 G CA -0.113 44.969 45.100 -0.030 0.000 0.960 730 G HN 0.979 nan 8.290 nan 0.000 0.502 731 A N 0.007 122.704 122.820 -0.205 0.000 2.477 731 A HA 0.655 4.972 4.320 -0.005 0.000 0.246 731 A C 1.074 178.613 177.584 -0.075 0.000 1.078 731 A CA 0.961 52.697 52.037 -0.501 0.000 0.770 731 A CB 0.648 19.007 19.000 -1.069 0.000 1.011 731 A HN 1.709 nan 8.150 nan 0.000 0.494 732 S N 2.043 117.784 115.700 0.068 0.000 2.414 732 S HA 0.281 4.748 4.470 -0.005 0.000 0.290 732 S C 0.999 175.420 174.600 -0.298 0.000 1.160 732 S CA -0.505 57.507 58.200 -0.312 0.000 1.069 732 S CB -0.559 62.340 63.200 -0.501 0.000 1.012 732 S HN 0.500 nan 8.310 nan 0.000 0.510 733 I N 4.537 124.851 120.570 -0.427 0.000 2.494 733 I HA 0.187 4.354 4.170 -0.005 0.000 0.250 733 I C 0.200 176.172 176.117 -0.242 0.000 1.112 733 I CA 0.413 61.507 61.300 -0.343 0.000 1.438 733 I CB 0.109 37.846 38.000 -0.437 0.000 1.111 733 I HN 0.732 nan 8.210 nan 0.000 0.431 734 F N -0.924 118.803 119.950 -0.371 0.000 2.741 734 F HA 0.651 5.172 4.527 -0.011 0.000 0.313 734 F C -1.503 174.064 175.800 -0.388 0.000 1.153 734 F CA -1.247 56.556 58.000 -0.328 0.000 0.931 734 F CB 0.978 39.808 39.000 -0.283 0.000 1.335 734 F HN -0.246 nan 8.300 nan 0.000 0.460 735 Q N 0.917 120.751 119.800 0.056 0.000 2.359 735 Q HA 0.602 4.939 4.340 -0.005 0.000 0.274 735 Q C -1.642 174.379 176.000 0.035 0.000 1.074 735 Q CA -1.206 54.550 55.803 -0.079 0.000 0.810 735 Q CB 2.551 31.154 28.738 -0.224 0.000 1.342 735 Q HN 0.814 nan 8.270 nan 0.000 0.427 736 S N 1.405 117.114 115.700 0.014 0.000 2.605 736 S HA 0.455 4.922 4.470 -0.005 0.000 0.308 736 S C -1.336 173.271 174.600 0.013 0.000 1.113 736 S CA -0.636 57.576 58.200 0.020 0.000 1.049 736 S CB 0.806 64.027 63.200 0.035 0.000 1.001 736 S HN 0.438 nan 8.310 nan 0.000 0.480 737 K N 4.019 124.425 120.400 0.011 0.000 2.268 737 K HA 0.383 4.699 4.320 -0.005 0.000 0.276 737 K C 0.025 176.645 176.600 0.033 0.000 1.080 737 K CA -0.129 56.163 56.287 0.009 0.000 0.910 737 K CB 0.408 32.902 32.500 -0.011 0.000 1.163 737 K HN 0.696 nan 8.250 nan 0.000 0.465 738 E N 0.977 121.205 120.200 0.047 0.000 2.561 738 E HA 0.114 4.461 4.350 -0.005 0.000 0.254 738 E C 0.403 177.017 176.600 0.024 0.000 1.213 738 E CA -0.157 56.273 56.400 0.049 0.000 0.995 738 E CB 0.922 30.666 29.700 0.074 0.000 1.233 738 E HN 0.706 nan 8.360 nan 0.000 0.556 739 S N -0.904 114.805 115.700 0.015 0.000 2.528 739 S HA 0.079 4.546 4.470 -0.005 0.000 0.219 739 S C 0.769 175.372 174.600 0.004 0.000 0.985 739 S CA -0.047 58.156 58.200 0.005 0.000 0.914 739 S CB 0.373 63.572 63.200 -0.002 0.000 0.776 739 S HN 0.269 nan 8.310 nan 0.000 0.526 740 S N -0.215 115.489 115.700 0.007 0.000 2.672 740 S HA 0.571 5.038 4.470 -0.005 0.000 0.271 740 S C -0.953 173.647 174.600 0.000 0.000 1.171 740 S CA -0.611 57.589 58.200 0.000 0.000 0.817 740 S CB 1.069 64.266 63.200 -0.005 0.000 1.150 740 S HN 0.340 nan 8.310 nan 0.000 0.478 741 S N 0.980 116.671 115.700 -0.014 0.000 2.558 741 S HA 0.200 4.667 4.470 -0.005 0.000 0.291 741 S C -0.431 174.158 174.600 -0.019 0.000 1.306 741 S CA -0.259 57.926 58.200 -0.025 0.000 1.056 741 S CB 0.248 63.413 63.200 -0.058 0.000 0.836 741 S HN 0.562 nan 8.310 nan 0.000 0.504 742 V N 4.863 124.770 119.914 -0.011 0.000 2.313 742 V HA 0.168 4.285 4.120 -0.005 0.000 0.278 742 V C 0.518 176.595 176.094 -0.028 0.000 1.017 742 V CA -0.478 61.823 62.300 0.003 0.000 0.823 742 V CB 1.004 32.851 31.823 0.039 0.000 1.010 742 V HN 0.745 nan 8.190 nan 0.000 0.443 743 L N 3.068 124.268 121.223 -0.038 0.000 2.354 743 L HA 0.262 4.598 4.340 -0.005 0.000 0.212 743 L C 1.023 177.872 176.870 -0.036 0.000 1.091 743 L CA 0.883 55.682 54.840 -0.067 0.000 0.828 743 L CB -0.413 41.590 42.059 -0.092 0.000 0.973 743 L HN 0.833 nan 8.230 nan 0.000 0.461 744 S N -0.967 114.734 115.700 0.001 0.000 2.596 744 S HA 0.685 5.151 4.470 -0.005 0.000 0.270 744 S C -0.556 174.076 174.600 0.055 0.000 1.155 744 S CA -0.895 57.322 58.200 0.029 0.000 0.827 744 S CB 2.345 65.568 63.200 0.037 0.000 1.130 744 S HN 0.239 nan 8.310 nan 0.000 0.467 745 C N -0.345 118.997 119.300 0.070 0.000 3.288 745 C HA 0.958 5.415 4.460 -0.005 0.000 0.318 745 C C -1.568 173.485 174.990 0.104 0.000 1.356 745 C CA -0.504 58.569 59.018 0.091 0.000 1.359 745 C CB 0.811 28.599 27.740 0.080 0.000 1.688 745 C HN 1.083 nan 8.230 nan 0.000 0.467 746 D N -0.713 119.765 120.400 0.130 0.000 2.596 746 D HA 0.766 5.403 4.640 -0.005 0.000 0.262 746 D C -1.473 174.930 176.300 0.172 0.000 1.210 746 D CA -0.421 53.666 54.000 0.145 0.000 0.873 746 D CB 1.898 42.799 40.800 0.169 0.000 1.408 746 D HN 0.767 nan 8.370 nan 0.000 0.441 747 I N 1.171 121.858 120.570 0.195 0.000 2.582 747 I HA 0.310 4.477 4.170 -0.005 0.000 0.292 747 I C 0.450 176.776 176.117 0.349 0.000 1.066 747 I CA -0.875 60.572 61.300 0.244 0.000 1.053 747 I CB 2.035 40.115 38.000 0.134 0.000 1.241 747 I HN 0.394 nan 8.210 nan 0.000 0.421 748 S N 3.929 119.832 115.700 0.338 0.000 2.596 748 S HA 0.105 4.571 4.470 -0.005 0.000 0.260 748 S C 1.319 176.036 174.600 0.196 0.000 1.336 748 S CA -0.376 57.995 58.200 0.285 0.000 0.993 748 S CB 1.375 64.772 63.200 0.329 0.000 0.923 748 S HN 0.606 nan 8.310 nan 0.000 0.567 749 V N -1.364 118.508 119.914 -0.071 0.000 2.720 749 V HA -0.063 4.054 4.120 -0.005 0.000 0.256 749 V C 1.252 177.194 176.094 -0.254 0.000 1.082 749 V CA 1.710 63.688 62.300 -0.537 0.000 1.101 749 V CB -1.282 30.268 31.823 -0.455 0.000 0.693 749 V HN 0.946 nan 8.190 nan 0.000 0.479 750 D N -1.461 118.934 120.400 -0.008 0.000 2.402 750 D HA 0.069 4.706 4.640 -0.005 0.000 0.216 750 D C 0.374 176.762 176.300 0.146 0.000 1.128 750 D CA 0.203 54.236 54.000 0.054 0.000 0.833 750 D CB -0.361 40.472 40.800 0.054 0.000 0.971 750 D HN 0.422 nan 8.370 nan 0.000 0.503 751 D N 0.630 121.175 120.400 0.241 0.000 2.911 751 D HA -0.221 4.416 4.640 -0.005 0.000 0.227 751 D C 0.941 177.482 176.300 0.401 0.000 1.164 751 D CA 0.815 55.040 54.000 0.375 0.000 0.782 751 D CB -1.069 40.004 40.800 0.455 0.000 1.094 751 D HN 0.466 nan 8.370 nan 0.000 0.425 752 K N -1.057 119.460 120.400 0.195 0.000 2.284 752 K HA 0.004 4.321 4.320 -0.005 0.000 0.198 752 K C 0.021 176.370 176.600 -0.418 0.000 1.048 752 K CA 0.647 56.875 56.287 -0.097 0.000 0.987 752 K CB 0.495 32.801 32.500 -0.323 0.000 0.800 752 K HN 0.154 nan 8.250 nan 0.000 0.486 753 Y N -0.219 120.211 120.300 0.215 0.000 2.512 753 Y HA 0.453 5.061 4.550 0.097 0.000 0.348 753 Y C -0.540 175.494 175.900 0.223 0.000 0.990 753 Y CA -1.129 57.081 58.100 0.184 0.000 1.033 753 Y CB 1.721 40.261 38.460 0.134 0.000 1.259 753 Y HN -0.223 nan 8.280 nan 0.000 0.461 754 I N 2.654 123.459 120.570 0.391 0.000 2.509 754 I HA 0.545 4.712 4.170 -0.005 0.000 0.293 754 I C -1.113 175.209 176.117 0.342 0.000 1.020 754 I CA -1.000 60.490 61.300 0.317 0.000 1.088 754 I CB 1.905 40.042 38.000 0.227 0.000 1.267 754 I HN 0.255 nan 8.210 nan 0.000 0.430 755 V N 3.831 123.899 119.914 0.258 0.000 2.628 755 V HA 0.631 4.747 4.120 -0.005 0.000 0.306 755 V C -0.026 176.183 176.094 0.191 0.000 1.045 755 V CA -0.458 61.972 62.300 0.217 0.000 0.905 755 V CB 2.139 34.047 31.823 0.142 0.000 0.997 755 V HN 0.867 nan 8.190 nan 0.000 0.436 756 T N 0.628 115.297 114.554 0.191 0.000 2.893 756 T HA 0.785 5.132 4.350 -0.005 0.000 0.291 756 T C -0.103 174.648 174.700 0.085 0.000 1.028 756 T CA -0.550 61.636 62.100 0.143 0.000 0.995 756 T CB 1.867 70.846 68.868 0.184 0.000 1.051 756 T HN 0.970 nan 8.240 nan 0.000 0.470 757 G N 0.352 109.187 108.800 0.057 0.000 2.388 757 G HA2 0.551 4.508 3.960 -0.005 0.000 0.330 757 G HA3 0.551 4.508 3.960 -0.005 0.000 0.330 757 G C -0.789 174.116 174.900 0.009 0.000 1.142 757 G CA -0.670 44.446 45.100 0.026 0.000 0.908 757 G HN 0.857 nan 8.290 nan 0.000 0.473 758 S N 0.100 115.798 115.700 -0.004 0.000 2.532 758 S HA 0.583 5.050 4.470 -0.005 0.000 0.301 758 S C 1.462 176.048 174.600 -0.023 0.000 1.083 758 S CA 0.092 58.287 58.200 -0.008 0.000 1.025 758 S CB 1.536 64.735 63.200 -0.002 0.000 1.056 758 S HN 0.878 nan 8.310 nan 0.000 0.494 759 G N 1.498 110.280 108.800 -0.030 0.000 2.509 759 G HA2 -0.065 3.892 3.960 -0.005 0.000 0.218 759 G HA3 -0.065 3.892 3.960 -0.005 0.000 0.218 759 G C 0.509 175.400 174.900 -0.014 0.000 1.124 759 G CA 0.329 45.407 45.100 -0.037 0.000 0.776 759 G HN 0.717 nan 8.290 nan 0.000 0.547 760 D N 0.574 120.971 120.400 -0.006 0.000 2.352 760 D HA 0.136 4.772 4.640 -0.005 0.000 0.236 760 D C 0.610 176.918 176.300 0.014 0.000 1.148 760 D CA 0.008 54.011 54.000 0.004 0.000 0.844 760 D CB -0.109 40.690 40.800 -0.000 0.000 0.933 760 D HN 0.272 nan 8.370 nan 0.000 0.507 761 K N -0.114 120.298 120.400 0.019 0.000 3.167 761 K HA -0.224 4.093 4.320 -0.005 0.000 0.272 761 K C -0.143 176.495 176.600 0.062 0.000 1.137 761 K CA 0.592 56.908 56.287 0.049 0.000 0.800 761 K CB -1.571 30.971 32.500 0.070 0.000 1.253 761 K HN 0.390 nan 8.250 nan 0.000 0.497 762 K N -1.835 118.578 120.400 0.022 0.000 2.555 762 K HA 0.808 5.125 4.320 -0.005 0.000 0.279 762 K C -1.360 175.212 176.600 -0.047 0.000 0.986 762 K CA -0.851 55.426 56.287 -0.016 0.000 0.880 762 K CB 1.935 34.403 32.500 -0.054 0.000 1.474 762 K HN 0.050 nan 8.250 nan 0.000 0.433 763 A N 0.734 123.478 122.820 -0.126 0.000 2.356 763 A HA 0.730 5.046 4.320 -0.005 0.000 0.323 763 A C -0.941 176.547 177.584 -0.160 0.000 1.119 763 A CA -0.719 51.250 52.037 -0.114 0.000 0.790 763 A CB 1.689 20.620 19.000 -0.115 0.000 1.273 763 A HN 0.608 nan 8.150 nan 0.000 0.452 764 T N 1.061 115.562 114.554 -0.087 0.000 2.807 764 T HA 0.532 4.879 4.350 -0.005 0.000 0.279 764 T C -0.567 174.072 174.700 -0.102 0.000 0.993 764 T CA -0.326 61.682 62.100 -0.153 0.000 0.970 764 T CB 1.304 70.065 68.868 -0.177 0.000 0.950 764 T HN 0.463 nan 8.240 nan 0.000 0.441 765 V N 3.905 123.709 119.914 -0.184 0.000 2.394 765 V HA 0.446 4.563 4.120 -0.005 0.000 0.282 765 V C -1.066 174.943 176.094 -0.142 0.000 1.031 765 V CA -0.822 61.443 62.300 -0.059 0.000 0.881 765 V CB 0.437 32.215 31.823 -0.076 0.000 0.982 765 V HN 0.776 nan 8.190 nan 0.000 0.451 766 Y N 1.907 122.247 120.300 0.066 0.000 2.409 766 Y HA 0.481 5.017 4.550 -0.023 0.000 0.339 766 Y C 0.367 176.337 175.900 0.117 0.000 1.033 766 Y CA -0.798 57.320 58.100 0.030 0.000 1.094 766 Y CB 1.554 40.000 38.460 -0.023 0.000 1.210 766 Y HN 0.634 nan 8.280 nan 0.000 0.456 767 E N 2.078 122.374 120.200 0.161 0.000 2.197 767 E HA 0.463 4.810 4.350 -0.005 0.000 0.281 767 E C -1.380 175.110 176.600 -0.183 0.000 0.995 767 E CA -0.626 55.755 56.400 -0.030 0.000 0.808 767 E CB 0.990 30.663 29.700 -0.045 0.000 1.093 767 E HN 0.466 nan 8.360 nan 0.000 0.394 768 V N 6.118 125.874 119.914 -0.264 0.000 2.432 768 V HA 0.170 4.287 4.120 -0.005 0.000 0.271 768 V C 0.190 175.909 176.094 -0.624 0.000 1.046 768 V CA -0.452 61.587 62.300 -0.435 0.000 0.945 768 V CB 0.653 32.303 31.823 -0.289 0.000 0.992 768 V HN 0.589 nan 8.190 nan 0.000 0.471 769 I N 5.632 125.714 120.570 -0.814 0.000 2.354 769 I HA 0.478 4.644 4.170 -0.005 0.000 0.292 769 I C -0.269 175.428 176.117 -0.700 0.000 0.989 769 I CA -0.512 60.374 61.300 -0.689 0.000 1.188 769 I CB 1.010 38.472 38.000 -0.898 0.000 1.342 769 I HN 0.521 nan 8.210 nan 0.000 0.457 770 Y N 0.000 120.173 120.300 -0.212 0.000 2.660 770 Y HA 0.000 4.543 4.550 -0.012 0.000 0.201 770 Y CA 0.000 58.014 58.100 -0.144 0.000 1.940 770 Y CB 0.000 38.401 38.460 -0.098 0.000 1.050 770 Y HN 0.000 nan 8.280 nan 0.000 0.758