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 3gey_1_B DATA FIRST_RESID 460 DATA SEQUENCE LPEHWTDMNH QLFCMVQLEP GQSEYNTIKD KFTRTCSSYA IEKIERIQNA DATA SEQUENCE FLWQSYQVKK RQMDIKNDHK NNERLLFHGT DADSVPYVNQ HGFNRSCXXX DATA SEQUENCE XXXSYGKGTY FAVDASYSAK DTYSKPDSNG RKHMYVVRVL TGVFTKGRAG DATA SEQUENCE LVTPPPKNPH NPTDLFDSVT NNTRSPKLFV VFFDNQAYPE YLITFT 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 460 L HA 0.000 nan 4.340 nan 0.000 0.249 460 L C 0.000 176.258 176.870 -1.020 0.000 1.165 460 L CA 0.000 54.234 54.840 -1.010 0.000 0.813 460 L CB 0.000 41.814 42.059 -0.409 0.000 0.961 461 P HA 0.081 nan 4.420 nan 0.000 0.270 461 P C 0.562 177.442 177.300 -0.701 0.000 1.216 461 P CA -0.045 62.407 63.100 -1.081 0.000 0.788 461 P CB 0.911 31.730 31.700 -1.470 0.000 0.883 462 E N -0.151 119.748 120.200 -0.501 0.000 2.110 462 E HA -0.214 4.142 4.350 0.010 0.000 0.193 462 E C 1.748 178.290 176.600 -0.097 0.000 0.988 462 E CA 1.471 57.728 56.400 -0.238 0.000 0.804 462 E CB -0.696 28.907 29.700 -0.162 0.000 0.745 462 E HN 0.663 nan 8.360 nan 0.000 0.458 463 H N -1.815 117.278 119.070 0.039 0.000 2.524 463 H HA -0.027 4.534 4.556 0.009 0.000 0.282 463 H C -0.049 175.400 175.328 0.201 0.000 1.016 463 H CA -0.251 55.870 56.048 0.122 0.000 1.270 463 H CB -0.307 29.549 29.762 0.157 0.000 1.394 463 H HN 0.036 nan 8.280 nan 0.000 0.568 464 W N 4.033 125.417 121.300 0.139 0.000 2.209 464 W HA 0.068 4.733 4.660 0.008 0.000 0.344 464 W C 0.812 177.315 176.519 -0.027 0.000 1.285 464 W CA 0.092 57.453 57.345 0.026 0.000 1.267 464 W CB 0.412 29.804 29.460 -0.113 0.000 1.167 464 W HN 0.129 nan 8.180 nan 0.000 0.574 465 T N -1.068 113.554 114.554 0.113 0.000 2.884 465 T HA 0.248 4.604 4.350 0.010 0.000 0.277 465 T C -0.484 174.223 174.700 0.012 0.000 0.976 465 T CA -0.957 61.164 62.100 0.035 0.000 0.956 465 T CB 1.143 69.997 68.868 -0.023 0.000 1.113 465 T HN 0.285 nan 8.240 nan 0.000 0.554 466 D N -0.245 120.142 120.400 -0.023 0.000 2.425 466 D HA 0.112 4.757 4.640 0.010 0.000 0.247 466 D C 0.285 176.534 176.300 -0.085 0.000 1.147 466 D CA 0.128 54.094 54.000 -0.055 0.000 0.879 466 D CB 0.329 41.087 40.800 -0.070 0.000 1.179 466 D HN 0.487 nan 8.370 nan 0.000 0.456 467 M N 2.930 122.472 119.600 -0.097 0.000 2.655 467 M HA 0.152 4.638 4.480 0.010 0.000 0.311 467 M C 0.144 176.374 176.300 -0.117 0.000 1.229 467 M CA -0.223 55.013 55.300 -0.107 0.000 0.972 467 M CB -0.090 32.462 32.600 -0.079 0.000 1.366 467 M HN 0.487 nan 8.290 nan 0.000 0.500 468 N N 2.325 120.921 118.700 -0.174 0.000 2.693 468 N HA -0.244 4.501 4.740 0.010 0.000 0.250 468 N C -0.513 174.942 175.510 -0.091 0.000 1.033 468 N CA 0.794 53.734 53.050 -0.182 0.000 0.747 468 N CB -1.025 37.444 38.487 -0.030 0.000 0.964 468 N HN 0.627 nan 8.380 nan 0.000 0.540 469 H N -3.821 115.253 119.070 0.006 0.000 3.257 469 H HA -0.138 4.423 4.556 0.009 0.000 0.222 469 H C 0.290 175.623 175.328 0.009 0.000 1.143 469 H CA 1.310 57.366 56.048 0.014 0.000 1.152 469 H CB -1.324 28.446 29.762 0.014 0.000 1.188 469 H HN 0.578 nan 8.280 nan 0.000 0.315 470 Q N 0.340 120.172 119.800 0.052 0.000 2.237 470 Q HA 0.478 4.824 4.340 0.010 0.000 0.219 470 Q C 1.596 177.594 176.000 -0.003 0.000 0.999 470 Q CA -0.599 55.214 55.803 0.017 0.000 0.959 470 Q CB 1.216 29.945 28.738 -0.016 0.000 1.173 470 Q HN 0.205 nan 8.270 nan 0.000 0.527 471 L N -0.589 120.604 121.223 -0.050 0.000 2.609 471 L HA 0.333 4.678 4.340 0.010 0.000 0.230 471 L C 0.015 176.878 176.870 -0.013 0.000 1.087 471 L CA 0.127 54.899 54.840 -0.112 0.000 0.874 471 L CB 0.485 42.277 42.059 -0.445 0.000 1.114 471 L HN 0.436 nan 8.230 nan 0.000 0.488 472 F N 1.392 121.240 119.950 -0.170 0.000 2.596 472 F HA 0.568 5.102 4.527 0.013 0.000 0.311 472 F C -0.952 174.751 175.800 -0.162 0.000 1.116 472 F CA -1.531 56.366 58.000 -0.172 0.000 0.957 472 F CB 1.459 40.343 39.000 -0.194 0.000 1.250 472 F HN -0.042 nan 8.300 nan 0.000 0.444 473 C N 6.046 124.645 119.300 -1.168 0.000 3.241 473 C HA 0.684 5.150 4.460 0.010 0.000 0.348 473 C C -1.648 172.757 174.990 -0.975 0.000 1.180 473 C CA -1.085 57.307 59.018 -1.043 0.000 1.273 473 C CB 1.139 28.584 27.740 -0.493 0.000 1.620 473 C HN 0.857 nan 8.230 nan 0.000 0.510 474 M N 3.554 122.726 119.600 -0.712 0.000 2.084 474 M HA 0.401 4.887 4.480 0.010 0.000 0.351 474 M C -0.379 175.745 176.300 -0.293 0.000 1.240 474 M CA -0.304 54.739 55.300 -0.429 0.000 1.083 474 M CB 1.211 33.664 32.600 -0.244 0.000 1.593 474 M HN 0.646 nan 8.290 nan 0.000 0.463 475 V N 3.986 123.736 119.914 -0.274 0.000 2.294 475 V HA 0.222 4.348 4.120 0.010 0.000 0.272 475 V C 0.382 176.416 176.094 -0.100 0.000 1.027 475 V CA -0.754 61.432 62.300 -0.190 0.000 0.823 475 V CB 0.909 32.600 31.823 -0.219 0.000 1.030 475 V HN 0.803 nan 8.190 nan 0.000 0.457 476 Q N 4.122 123.886 119.800 -0.061 0.000 2.289 476 Q HA 0.327 4.673 4.340 0.010 0.000 0.273 476 Q C -0.545 175.472 176.000 0.029 0.000 1.029 476 Q CA -0.099 55.702 55.803 -0.005 0.000 0.896 476 Q CB 0.699 29.434 28.738 -0.004 0.000 1.182 476 Q HN 0.658 nan 8.270 nan 0.000 0.385 477 L N 2.494 123.775 121.223 0.096 0.000 2.468 477 L HA 0.292 4.638 4.340 0.010 0.000 0.254 477 L C 0.040 176.982 176.870 0.119 0.000 1.171 477 L CA -0.446 54.481 54.840 0.145 0.000 0.809 477 L CB 0.750 42.956 42.059 0.245 0.000 1.155 477 L HN 0.636 nan 8.230 nan 0.000 0.473 478 E N 1.721 121.957 120.200 0.060 0.000 2.133 478 E HA 0.333 4.688 4.350 0.010 0.000 0.274 478 E C -2.458 173.971 176.600 -0.285 0.000 0.930 478 E CA -2.101 54.250 56.400 -0.082 0.000 0.770 478 E CB 1.339 31.007 29.700 -0.053 0.000 1.104 478 E HN 0.105 nan 8.360 nan 0.000 0.403 479 P HA 0.180 nan 4.420 nan 0.000 0.268 479 P C 0.450 177.475 177.300 -0.457 0.000 1.205 479 P CA 0.647 63.041 63.100 -1.176 0.000 0.771 479 P CB 0.973 32.105 31.700 -0.947 0.000 0.858 480 G N 1.115 109.745 108.800 -0.283 0.000 2.217 480 G HA2 -0.210 3.756 3.960 0.010 0.000 0.246 480 G HA3 -0.210 3.756 3.960 0.010 0.000 0.246 480 G C 0.009 174.890 174.900 -0.031 0.000 0.990 480 G CA -0.339 44.702 45.100 -0.098 0.000 0.627 480 G HN 0.579 nan 8.290 nan 0.000 0.522 481 Q N 0.399 120.188 119.800 -0.018 0.000 2.230 481 Q HA 0.592 4.938 4.340 0.010 0.000 0.248 481 Q C 1.303 177.350 176.000 0.078 0.000 0.915 481 Q CA 0.165 55.987 55.803 0.031 0.000 0.900 481 Q CB 1.706 30.462 28.738 0.030 0.000 1.229 481 Q HN 0.170 nan 8.270 nan 0.000 0.439 482 S N 1.699 117.437 115.700 0.063 0.000 2.372 482 S HA -0.289 4.187 4.470 0.010 0.000 0.227 482 S C 1.608 176.247 174.600 0.065 0.000 1.044 482 S CA 2.189 60.427 58.200 0.063 0.000 1.050 482 S CB 0.014 63.246 63.200 0.054 0.000 0.901 482 S HN 0.724 nan 8.310 nan 0.000 0.447 483 E N -1.006 119.236 120.200 0.070 0.000 2.038 483 E HA -0.234 4.122 4.350 0.010 0.000 0.195 483 E C 1.948 178.544 176.600 -0.006 0.000 1.000 483 E CA 1.660 58.082 56.400 0.037 0.000 0.803 483 E CB -0.469 29.274 29.700 0.072 0.000 0.750 483 E HN 0.784 nan 8.360 nan 0.000 0.448 484 Y N 1.536 121.797 120.300 -0.065 0.000 2.097 484 Y HA -0.276 4.280 4.550 0.010 0.000 0.282 484 Y C 2.026 177.880 175.900 -0.077 0.000 1.152 484 Y CA 2.196 60.247 58.100 -0.081 0.000 1.136 484 Y CB -0.235 38.199 38.460 -0.042 0.000 0.975 484 Y HN 0.118 nan 8.280 nan 0.000 0.498 485 N N -0.488 118.377 118.700 0.275 0.000 2.223 485 N HA -0.147 4.599 4.740 0.010 0.000 0.185 485 N C 1.699 177.226 175.510 0.030 0.000 1.016 485 N CA 1.769 54.926 53.050 0.179 0.000 0.863 485 N CB -0.747 37.835 38.487 0.157 0.000 0.983 485 N HN 0.420 nan 8.380 nan 0.000 0.429 486 T N 1.659 116.208 114.554 -0.009 0.000 2.708 486 T HA -0.009 4.347 4.350 0.010 0.000 0.266 486 T C 1.832 176.483 174.700 -0.082 0.000 1.037 486 T CA 0.584 62.664 62.100 -0.034 0.000 1.146 486 T CB 0.012 68.858 68.868 -0.037 0.000 0.865 486 T HN 0.105 nan 8.240 nan 0.000 0.435 487 I N 1.322 121.770 120.570 -0.204 0.000 2.353 487 I HA -0.027 4.148 4.170 0.010 0.000 0.248 487 I C 2.364 178.397 176.117 -0.140 0.000 1.119 487 I CA 1.173 62.328 61.300 -0.241 0.000 1.417 487 I CB -0.997 36.701 38.000 -0.503 0.000 1.078 487 I HN 0.273 nan 8.210 nan 0.000 0.421 488 K N 1.025 121.297 120.400 -0.214 0.000 2.097 488 K HA -0.207 4.119 4.320 0.010 0.000 0.206 488 K C 1.591 178.223 176.600 0.052 0.000 1.049 488 K CA 1.589 57.805 56.287 -0.119 0.000 0.933 488 K CB 0.059 32.482 32.500 -0.128 0.000 0.717 488 K HN 0.205 nan 8.250 nan 0.000 0.442 489 D N 0.691 121.114 120.400 0.039 0.000 2.144 489 D HA -0.108 4.538 4.640 0.010 0.000 0.200 489 D C 1.593 177.940 176.300 0.079 0.000 0.978 489 D CA 1.137 55.173 54.000 0.059 0.000 0.833 489 D CB 0.124 40.952 40.800 0.046 0.000 0.961 489 D HN 0.297 nan 8.370 nan 0.000 0.470 490 K N -0.381 120.089 120.400 0.116 0.000 2.217 490 K HA -0.057 4.269 4.320 0.010 0.000 0.202 490 K C 1.899 178.634 176.600 0.226 0.000 1.051 490 K CA 0.299 56.707 56.287 0.202 0.000 0.952 490 K CB -0.001 32.654 32.500 0.258 0.000 0.736 490 K HN 0.088 nan 8.250 nan 0.000 0.453 491 F N 1.968 121.916 119.950 -0.003 0.000 2.094 491 F HA -0.183 4.350 4.527 0.009 0.000 0.291 491 F C 2.435 178.123 175.800 -0.187 0.000 1.109 491 F CA 1.792 59.673 58.000 -0.200 0.000 1.221 491 F CB -0.659 38.206 39.000 -0.224 0.000 1.014 491 F HN -0.012 nan 8.300 nan 0.000 0.473 492 T N -1.440 113.103 114.554 -0.018 0.000 2.881 492 T HA -0.210 4.145 4.350 0.010 0.000 0.270 492 T C 2.085 176.702 174.700 -0.139 0.000 1.068 492 T CA 1.268 63.311 62.100 -0.095 0.000 1.131 492 T CB -0.726 68.180 68.868 0.063 0.000 0.871 492 T HN 0.332 nan 8.240 nan 0.000 0.479 493 R N 1.681 122.126 120.500 -0.091 0.000 2.154 493 R HA -0.146 4.200 4.340 0.010 0.000 0.248 493 R C 2.001 178.239 176.300 -0.104 0.000 1.155 493 R CA 2.104 58.166 56.100 -0.062 0.000 0.979 493 R CB -0.382 29.912 30.300 -0.009 0.000 0.869 493 R HN 0.714 nan 8.270 nan 0.000 0.452 494 T N -6.155 108.275 114.554 -0.207 0.000 3.041 494 T HA 0.193 4.549 4.350 0.010 0.000 0.276 494 T C 0.505 175.032 174.700 -0.287 0.000 0.948 494 T CA -0.373 61.604 62.100 -0.204 0.000 0.885 494 T CB 0.216 68.978 68.868 -0.178 0.000 1.175 494 T HN 0.129 nan 8.240 nan 0.000 0.529 495 C N 3.333 122.355 119.300 -0.463 0.000 2.814 495 C HA 0.484 4.950 4.460 0.010 0.000 0.242 495 C C 2.130 176.956 174.990 -0.273 0.000 1.704 495 C CA -0.203 58.507 59.018 -0.514 0.000 1.608 495 C CB -1.309 25.582 27.740 -1.415 0.000 2.939 495 C HN 0.735 nan 8.230 nan 0.000 0.512 496 S N 0.332 115.948 115.700 -0.140 0.000 2.474 496 S HA -0.124 4.351 4.470 0.010 0.000 0.235 496 S C 1.683 176.277 174.600 -0.010 0.000 0.997 496 S CA 1.424 59.599 58.200 -0.042 0.000 0.949 496 S CB -0.328 62.849 63.200 -0.038 0.000 0.766 496 S HN 0.758 nan 8.310 nan 0.000 0.517 497 S N -0.681 114.984 115.700 -0.058 0.000 2.501 497 S HA 0.214 4.689 4.470 0.010 0.000 0.220 497 S C 0.182 174.703 174.600 -0.131 0.000 0.997 497 S CA -0.459 57.665 58.200 -0.126 0.000 0.919 497 S CB -0.547 62.512 63.200 -0.234 0.000 0.778 497 S HN 0.510 nan 8.310 nan 0.000 0.523 498 Y N 1.725 122.083 120.300 0.098 0.000 2.374 498 Y HA 0.643 5.199 4.550 0.010 0.000 0.322 498 Y C 0.491 176.540 175.900 0.248 0.000 1.275 498 Y CA -0.795 57.448 58.100 0.239 0.000 1.307 498 Y CB 0.886 39.603 38.460 0.428 0.000 1.282 498 Y HN 0.195 nan 8.280 nan 0.000 0.509 499 A N 3.147 126.226 122.820 0.432 0.000 2.267 499 A HA 0.528 4.854 4.320 0.010 0.000 0.315 499 A C -0.671 177.051 177.584 0.230 0.000 1.297 499 A CA -0.663 51.530 52.037 0.260 0.000 0.865 499 A CB -0.360 18.741 19.000 0.168 0.000 1.165 499 A HN 0.735 nan 8.150 nan 0.000 0.513 500 I N 2.929 123.576 120.570 0.129 0.000 2.494 500 I HA -0.015 4.160 4.170 0.010 0.000 0.289 500 I C 1.506 177.663 176.117 0.067 0.000 1.106 500 I CA 0.250 61.555 61.300 0.010 0.000 1.369 500 I CB 0.849 38.773 38.000 -0.128 0.000 1.410 500 I HN 1.023 nan 8.210 nan 0.000 0.523 501 E N 7.727 127.958 120.200 0.052 0.000 2.076 501 E HA -0.081 4.275 4.350 0.010 0.000 0.190 501 E C 0.206 176.842 176.600 0.060 0.000 0.979 501 E CA 0.864 57.291 56.400 0.045 0.000 0.807 501 E CB 0.460 30.166 29.700 0.010 0.000 0.761 501 E HN 0.719 nan 8.360 nan 0.000 0.454 502 K N -0.821 119.606 120.400 0.044 0.000 2.642 502 K HA 0.396 4.721 4.320 0.010 0.000 0.290 502 K C -1.458 175.150 176.600 0.013 0.000 1.006 502 K CA -0.759 55.577 56.287 0.082 0.000 0.869 502 K CB 0.907 33.446 32.500 0.064 0.000 1.499 502 K HN -0.035 nan 8.250 nan 0.000 0.403 503 I N 1.233 121.828 120.570 0.041 0.000 2.466 503 I HA 0.313 4.489 4.170 0.010 0.000 0.289 503 I C -1.014 175.139 176.117 0.060 0.000 1.026 503 I CA -0.718 60.562 61.300 -0.032 0.000 1.078 503 I CB 2.190 40.052 38.000 -0.230 0.000 1.249 503 I HN 0.595 nan 8.210 nan 0.000 0.429 504 E N 5.324 125.561 120.200 0.061 0.000 2.176 504 E HA 0.375 4.731 4.350 0.010 0.000 0.267 504 E C -0.705 175.916 176.600 0.033 0.000 0.893 504 E CA -0.922 55.499 56.400 0.034 0.000 0.761 504 E CB 2.571 32.257 29.700 -0.023 0.000 1.133 504 E HN 0.390 nan 8.360 nan 0.000 0.409 505 R N 3.837 124.304 120.500 -0.055 0.000 2.347 505 R HA 0.211 4.557 4.340 0.010 0.000 0.304 505 R C -0.570 175.476 176.300 -0.423 0.000 1.072 505 R CA -0.158 55.719 56.100 -0.372 0.000 0.980 505 R CB 0.344 30.419 30.300 -0.375 0.000 0.986 505 R HN 0.524 nan 8.270 nan 0.000 0.448 506 I N 5.124 125.430 120.570 -0.441 0.000 2.297 506 I HA 0.126 4.302 4.170 0.010 0.000 0.291 506 I C 0.139 175.976 176.117 -0.467 0.000 1.033 506 I CA -0.140 60.964 61.300 -0.327 0.000 1.253 506 I CB 1.527 39.439 38.000 -0.145 0.000 1.396 506 I HN 0.432 nan 8.210 nan 0.000 0.476 507 Q N 5.757 125.133 119.800 -0.708 0.000 2.636 507 Q HA 0.238 4.584 4.340 0.010 0.000 0.233 507 Q C -0.511 175.238 176.000 -0.417 0.000 1.143 507 Q CA -0.306 54.775 55.803 -1.204 0.000 0.969 507 Q CB 0.810 28.735 28.738 -1.355 0.000 1.185 507 Q HN 0.470 nan 8.270 nan 0.000 0.546 508 N N 1.210 120.004 118.700 0.157 0.000 2.621 508 N HA 0.210 4.956 4.740 0.010 0.000 0.237 508 N C 0.363 176.255 175.510 0.637 0.000 0.997 508 N CA 0.009 53.328 53.050 0.449 0.000 0.918 508 N CB 1.396 40.146 38.487 0.437 0.000 1.122 508 N HN 0.526 nan 8.380 nan 0.000 0.510 509 A N 4.191 127.311 122.820 0.501 0.000 1.892 509 A HA -0.166 4.160 4.320 0.010 0.000 0.218 509 A C 1.514 179.478 177.584 0.632 0.000 1.188 509 A CA 1.263 53.626 52.037 0.543 0.000 0.631 509 A CB -0.561 18.658 19.000 0.364 0.000 0.822 509 A HN 0.597 nan 8.150 nan 0.000 0.447 510 F N -0.138 119.978 119.950 0.277 0.000 2.075 510 F HA -0.099 4.433 4.527 0.008 0.000 0.297 510 F C 2.313 178.254 175.800 0.235 0.000 1.113 510 F CA 0.663 58.783 58.000 0.200 0.000 1.218 510 F CB -1.287 37.783 39.000 0.116 0.000 0.984 510 F HN 0.094 nan 8.300 nan 0.000 0.472 511 L N -1.341 120.180 121.223 0.496 0.000 2.042 511 L HA -0.304 4.042 4.340 0.010 0.000 0.210 511 L C 2.606 179.800 176.870 0.540 0.000 1.076 511 L CA 1.639 56.759 54.840 0.465 0.000 0.749 511 L CB -0.738 41.595 42.059 0.458 0.000 0.893 511 L HN 0.395 nan 8.230 nan 0.000 0.432 512 W N 1.292 122.813 121.300 0.369 0.000 2.335 512 W HA -0.253 4.413 4.660 0.009 0.000 0.311 512 W C 2.406 178.983 176.519 0.096 0.000 1.213 512 W CA 1.779 59.148 57.345 0.039 0.000 1.274 512 W CB -0.225 29.204 29.460 -0.053 0.000 1.148 512 W HN 0.306 nan 8.180 nan 0.000 0.498 513 Q N 0.286 120.214 119.800 0.214 0.000 2.014 513 Q HA -0.218 4.128 4.340 0.010 0.000 0.207 513 Q C 2.353 178.335 176.000 -0.030 0.000 0.993 513 Q CA 2.595 58.431 55.803 0.054 0.000 0.850 513 Q CB -0.853 27.958 28.738 0.122 0.000 0.916 513 Q HN 0.091 nan 8.270 nan 0.000 0.417 514 S N 0.139 115.870 115.700 0.052 0.000 2.370 514 S HA -0.199 4.277 4.470 0.010 0.000 0.226 514 S C 1.664 176.268 174.600 0.007 0.000 1.033 514 S CA 1.324 59.541 58.200 0.028 0.000 1.011 514 S CB -0.451 62.798 63.200 0.083 0.000 0.852 514 S HN 0.393 nan 8.310 nan 0.000 0.457 515 Y N 2.366 122.611 120.300 -0.092 0.000 2.114 515 Y HA -0.182 4.373 4.550 0.008 0.000 0.284 515 Y C 2.521 178.244 175.900 -0.296 0.000 1.143 515 Y CA 1.670 59.677 58.100 -0.155 0.000 1.135 515 Y CB -0.378 38.002 38.460 -0.133 0.000 0.980 515 Y HN 0.128 nan 8.280 nan 0.000 0.499 516 Q N -0.371 119.173 119.800 -0.427 0.000 2.119 516 Q HA -0.132 4.214 4.340 0.010 0.000 0.201 516 Q C 2.522 178.306 176.000 -0.359 0.000 0.972 516 Q CA 1.523 57.012 55.803 -0.523 0.000 0.847 516 Q CB -0.766 27.605 28.738 -0.612 0.000 0.903 516 Q HN 0.472 nan 8.270 nan 0.000 0.433 517 V N 1.387 121.146 119.914 -0.258 0.000 2.407 517 V HA -0.243 3.883 4.120 0.010 0.000 0.248 517 V C 2.359 178.326 176.094 -0.212 0.000 1.055 517 V CA 1.766 63.952 62.300 -0.191 0.000 1.049 517 V CB -0.416 31.329 31.823 -0.131 0.000 0.662 517 V HN 0.209 nan 8.190 nan 0.000 0.455 518 K N 0.951 121.196 120.400 -0.258 0.000 2.062 518 K HA -0.144 4.182 4.320 0.010 0.000 0.205 518 K C 2.135 178.537 176.600 -0.329 0.000 1.051 518 K CA 1.605 57.733 56.287 -0.265 0.000 0.941 518 K CB -0.394 31.952 32.500 -0.256 0.000 0.719 518 K HN 0.402 nan 8.250 nan 0.000 0.440 519 K N 0.175 120.292 120.400 -0.472 0.000 2.026 519 K HA -0.116 4.210 4.320 0.010 0.000 0.208 519 K C 2.154 178.585 176.600 -0.282 0.000 1.048 519 K CA 1.399 57.425 56.287 -0.435 0.000 0.929 519 K CB -0.080 32.097 32.500 -0.538 0.000 0.713 519 K HN 0.024 nan 8.250 nan 0.000 0.439 520 R N 0.398 120.749 120.500 -0.249 0.000 2.105 520 R HA -0.141 4.205 4.340 0.010 0.000 0.239 520 R C 2.517 178.720 176.300 -0.163 0.000 1.135 520 R CA 1.881 57.872 56.100 -0.182 0.000 0.967 520 R CB -0.121 30.084 30.300 -0.158 0.000 0.861 520 R HN 0.400 nan 8.270 nan 0.000 0.442 521 Q N -0.153 119.546 119.800 -0.169 0.000 2.124 521 Q HA -0.160 4.186 4.340 0.010 0.000 0.202 521 Q C 2.085 177.994 176.000 -0.152 0.000 0.977 521 Q CA 1.466 57.181 55.803 -0.147 0.000 0.850 521 Q CB -0.046 28.605 28.738 -0.145 0.000 0.901 521 Q HN 0.344 nan 8.270 nan 0.000 0.429 522 M N 0.512 120.006 119.600 -0.176 0.000 2.200 522 M HA -0.158 4.327 4.480 0.010 0.000 0.265 522 M C 0.746 176.917 176.300 -0.215 0.000 1.066 522 M CA 1.335 56.528 55.300 -0.179 0.000 1.127 522 M CB 0.201 32.693 32.600 -0.180 0.000 1.379 522 M HN 0.043 nan 8.290 nan 0.000 0.420 523 D N 0.636 120.911 120.400 -0.209 0.000 2.144 523 D HA -0.137 4.509 4.640 0.010 0.000 0.199 523 D C 1.877 178.078 176.300 -0.166 0.000 0.984 523 D CA 1.428 55.304 54.000 -0.206 0.000 0.834 523 D CB -0.285 40.423 40.800 -0.153 0.000 0.955 523 D HN 0.449 nan 8.370 nan 0.000 0.465 524 I N 0.548 121.036 120.570 -0.136 0.000 2.233 524 I HA -0.189 3.987 4.170 0.010 0.000 0.243 524 I C 2.434 178.490 176.117 -0.101 0.000 1.093 524 I CA 0.827 62.065 61.300 -0.104 0.000 1.380 524 I CB -0.112 37.832 38.000 -0.094 0.000 1.067 524 I HN -0.068 nan 8.210 nan 0.000 0.413 525 K N 0.964 121.295 120.400 -0.115 0.000 2.097 525 K HA -0.143 4.183 4.320 0.010 0.000 0.205 525 K C 1.404 177.944 176.600 -0.099 0.000 1.050 525 K CA 1.417 57.644 56.287 -0.101 0.000 0.938 525 K CB 0.036 32.473 32.500 -0.105 0.000 0.718 525 K HN 0.210 nan 8.250 nan 0.000 0.442 526 N N 1.505 120.117 118.700 -0.148 0.000 2.398 526 N HA -0.045 4.701 4.740 0.010 0.000 0.188 526 N C -0.659 174.814 175.510 -0.061 0.000 1.122 526 N CA 0.615 53.579 53.050 -0.143 0.000 0.866 526 N CB 0.175 38.442 38.487 -0.368 0.000 0.970 526 N HN 0.168 nan 8.380 nan 0.000 0.462 527 D N -0.344 120.017 120.400 -0.066 0.000 2.955 527 D HA -0.211 4.435 4.640 0.010 0.000 0.226 527 D C -0.145 176.193 176.300 0.064 0.000 1.178 527 D CA 1.437 55.434 54.000 -0.005 0.000 0.808 527 D CB -1.492 39.321 40.800 0.020 0.000 1.099 527 D HN 0.739 nan 8.370 nan 0.000 0.421 528 H N -3.460 115.591 119.070 -0.032 0.000 2.918 528 H HA 0.657 5.219 4.556 0.010 0.000 0.303 528 H C -0.016 175.293 175.328 -0.031 0.000 1.380 528 H CA -0.931 55.101 56.048 -0.027 0.000 1.134 528 H CB 0.753 30.502 29.762 -0.021 0.000 1.842 528 H HN -0.182 nan 8.280 nan 0.000 0.533 529 K N -0.477 120.065 120.400 0.237 0.000 2.438 529 K HA 0.242 4.567 4.320 0.010 0.000 0.206 529 K C -0.091 176.597 176.600 0.147 0.000 1.081 529 K CA 0.013 56.352 56.287 0.087 0.000 1.053 529 K CB 0.404 32.942 32.500 0.064 0.000 0.908 529 K HN 0.540 nan 8.250 nan 0.000 0.556 530 N N 0.920 119.866 118.700 0.410 0.000 3.301 530 N HA 0.129 4.875 4.740 0.010 0.000 0.289 530 N C -0.497 175.174 175.510 0.269 0.000 1.343 530 N CA 0.004 53.205 53.050 0.252 0.000 1.136 530 N CB 0.037 38.609 38.487 0.142 0.000 1.402 530 N HN 0.046 nan 8.380 nan 0.000 0.516 531 N N 0.050 118.801 118.700 0.086 0.000 2.197 531 N HA 0.045 4.790 4.740 0.010 0.000 0.201 531 N C -0.581 174.914 175.510 -0.025 0.000 1.148 531 N CA 0.078 53.137 53.050 0.016 0.000 0.883 531 N CB 0.709 39.132 38.487 -0.107 0.000 1.012 531 N HN 0.567 nan 8.380 nan 0.000 0.507 532 E N 0.818 121.009 120.200 -0.016 0.000 2.183 532 E HA 0.421 4.777 4.350 0.010 0.000 0.271 532 E C -0.733 175.839 176.600 -0.047 0.000 0.919 532 E CA -0.450 55.937 56.400 -0.020 0.000 0.781 532 E CB 1.489 31.207 29.700 0.029 0.000 1.140 532 E HN -0.067 nan 8.360 nan 0.000 0.402 533 R N 2.916 123.353 120.500 -0.105 0.000 2.673 533 R HA 0.351 4.697 4.340 0.010 0.000 0.281 533 R C -1.332 174.886 176.300 -0.137 0.000 0.991 533 R CA -1.058 54.955 56.100 -0.146 0.000 0.896 533 R CB 1.417 31.536 30.300 -0.302 0.000 1.201 533 R HN 0.357 nan 8.270 nan 0.000 0.457 534 L N 4.582 125.740 121.223 -0.109 0.000 2.268 534 L HA 0.408 4.754 4.340 0.010 0.000 0.289 534 L C -1.084 175.631 176.870 -0.260 0.000 1.064 534 L CA 0.291 55.042 54.840 -0.148 0.000 0.824 534 L CB 0.350 42.347 42.059 -0.103 0.000 1.202 534 L HN 0.471 nan 8.230 nan 0.000 0.433 535 L N 3.479 124.524 121.223 -0.296 0.000 2.235 535 L HA 0.620 4.966 4.340 0.010 0.000 0.260 535 L C -0.971 175.696 176.870 -0.338 0.000 1.025 535 L CA -0.889 53.801 54.840 -0.249 0.000 0.836 535 L CB 1.576 43.616 42.059 -0.032 0.000 1.395 535 L HN 0.239 nan 8.230 nan 0.000 0.443 536 F N -1.323 118.764 119.950 0.228 0.000 2.538 536 F HA 0.501 5.033 4.527 0.009 0.000 0.325 536 F C -0.340 175.670 175.800 0.351 0.000 1.066 536 F CA -0.562 57.601 58.000 0.272 0.000 0.946 536 F CB 1.532 40.651 39.000 0.198 0.000 1.199 536 F HN 0.326 nan 8.300 nan 0.000 0.473 537 H N 0.113 119.466 119.070 0.471 0.000 3.181 537 H HA 0.514 5.076 4.556 0.009 0.000 0.331 537 H C -0.439 175.133 175.328 0.408 0.000 0.988 537 H CA -0.577 55.650 56.048 0.299 0.000 1.449 537 H CB 1.070 30.919 29.762 0.145 0.000 1.749 537 H HN 0.783 nan 8.280 nan 0.000 0.501 538 G N 3.254 112.035 108.800 -0.031 0.000 2.353 538 G HA2 0.491 4.457 3.960 0.010 0.000 0.284 538 G HA3 0.491 4.457 3.960 0.010 0.000 0.284 538 G C -0.523 174.397 174.900 0.033 0.000 1.172 538 G CA 0.083 45.261 45.100 0.130 0.000 0.854 538 G HN 0.694 nan 8.290 nan 0.000 0.485 539 T N -0.437 114.270 114.554 0.256 0.000 2.883 539 T HA 0.591 4.947 4.350 0.010 0.000 0.296 539 T C -0.313 174.520 174.700 0.221 0.000 1.117 539 T CA -0.836 61.415 62.100 0.252 0.000 1.006 539 T CB 1.800 70.901 68.868 0.390 0.000 1.191 539 T HN 0.574 nan 8.240 nan 0.000 0.508 540 D N 0.545 121.041 120.400 0.159 0.000 2.369 540 D HA 0.440 5.086 4.640 0.010 0.000 0.241 540 D C 1.510 177.855 176.300 0.076 0.000 1.271 540 D CA -0.245 53.826 54.000 0.118 0.000 0.942 540 D CB 0.193 41.037 40.800 0.073 0.000 1.129 540 D HN 0.688 nan 8.370 nan 0.000 0.476 541 A N -0.066 122.772 122.820 0.030 0.000 2.014 541 A HA -0.117 4.208 4.320 0.010 0.000 0.218 541 A C 1.536 179.068 177.584 -0.087 0.000 1.163 541 A CA 1.060 53.008 52.037 -0.148 0.000 0.652 541 A CB -0.502 18.474 19.000 -0.039 0.000 0.808 541 A HN 0.559 nan 8.150 nan 0.000 0.449 542 D N -0.043 120.350 120.400 -0.012 0.000 2.269 542 D HA -0.028 4.618 4.640 0.010 0.000 0.208 542 D C 1.721 178.036 176.300 0.025 0.000 0.963 542 D CA 1.280 55.282 54.000 0.004 0.000 0.864 542 D CB -0.119 40.686 40.800 0.008 0.000 0.936 542 D HN 0.371 nan 8.370 nan 0.000 0.505 543 S N -0.257 115.472 115.700 0.048 0.000 2.558 543 S HA 0.024 4.499 4.470 0.010 0.000 0.217 543 S C 2.153 176.834 174.600 0.135 0.000 0.975 543 S CA -0.162 58.092 58.200 0.089 0.000 0.912 543 S CB 0.501 63.771 63.200 0.116 0.000 0.776 543 S HN 0.062 nan 8.310 nan 0.000 0.526 544 V N 2.990 122.963 119.914 0.098 0.000 2.295 544 V HA -0.093 4.033 4.120 0.010 0.000 0.246 544 V C -0.706 175.459 176.094 0.117 0.000 1.049 544 V CA 1.726 64.111 62.300 0.142 0.000 1.024 544 V CB -1.447 30.344 31.823 -0.053 0.000 0.648 544 V HN 0.305 nan 8.190 nan 0.000 0.447 545 P HA -0.209 nan 4.420 nan 0.000 0.215 545 P C 1.580 178.890 177.300 0.016 0.000 1.157 545 P CA 1.645 64.769 63.100 0.039 0.000 0.868 545 P CB -0.144 31.582 31.700 0.043 0.000 0.788 546 Y N 0.152 120.433 120.300 -0.032 0.000 2.145 546 Y HA -0.200 4.355 4.550 0.008 0.000 0.286 546 Y C 2.106 177.944 175.900 -0.103 0.000 1.145 546 Y CA 1.369 59.463 58.100 -0.010 0.000 1.148 546 Y CB -0.884 37.571 38.460 -0.007 0.000 0.981 546 Y HN -0.301 nan 8.280 nan 0.000 0.507 547 V N 1.121 121.016 119.914 -0.032 0.000 2.343 547 V HA -0.333 3.793 4.120 0.010 0.000 0.247 547 V C 1.961 177.780 176.094 -0.459 0.000 1.051 547 V CA 2.082 64.142 62.300 -0.400 0.000 1.036 547 V CB -0.792 30.636 31.823 -0.658 0.000 0.654 547 V HN 0.481 nan 8.190 nan 0.000 0.451 548 N N 0.051 118.628 118.700 -0.205 0.000 2.192 548 N HA -0.234 4.512 4.740 0.010 0.000 0.188 548 N C 1.843 177.100 175.510 -0.422 0.000 1.013 548 N CA 1.658 54.637 53.050 -0.117 0.000 0.863 548 N CB -0.236 38.309 38.487 0.097 0.000 0.990 548 N HN 0.579 nan 8.380 nan 0.000 0.430 549 Q N -0.881 118.537 119.800 -0.636 0.000 2.390 549 Q HA 0.106 4.452 4.340 0.010 0.000 0.216 549 Q C 0.883 176.347 176.000 -0.893 0.000 0.916 549 Q CA 1.034 56.275 55.803 -0.938 0.000 0.911 549 Q CB 0.315 28.441 28.738 -1.020 0.000 1.035 549 Q HN 0.435 nan 8.270 nan 0.000 0.541 550 H N -1.412 117.283 119.070 -0.626 0.000 3.170 550 H HA 0.394 4.960 4.556 0.016 0.000 0.264 550 H C 0.811 175.901 175.328 -0.397 0.000 1.113 550 H CA 0.482 56.194 56.048 -0.560 0.000 1.194 550 H CB 1.159 30.319 29.762 -1.003 0.000 1.553 550 H HN 0.318 nan 8.280 nan 0.000 0.538 551 G N 1.494 110.050 108.800 -0.406 0.000 2.512 551 G HA2 -0.281 3.685 3.960 0.010 0.000 0.254 551 G HA3 -0.281 3.685 3.960 0.010 0.000 0.254 551 G C -0.640 173.955 174.900 -0.507 0.000 1.199 551 G CA -0.174 44.622 45.100 -0.505 0.000 0.941 551 G HN 0.168 nan 8.290 nan 0.000 0.569 552 F N 1.620 121.588 119.950 0.029 0.000 2.420 552 F HA 0.618 5.149 4.527 0.008 0.000 0.342 552 F C 0.504 176.369 175.800 0.107 0.000 1.113 552 F CA -0.803 57.220 58.000 0.039 0.000 1.059 552 F CB 1.901 40.896 39.000 -0.008 0.000 1.128 552 F HN 0.451 nan 8.300 nan 0.000 0.475 553 N N 3.055 121.905 118.700 0.250 0.000 2.442 553 N HA 0.186 4.932 4.740 0.010 0.000 0.274 553 N C 0.899 176.471 175.510 0.103 0.000 1.002 553 N CA -0.634 52.519 53.050 0.171 0.000 0.910 553 N CB 1.273 39.846 38.487 0.143 0.000 1.244 553 N HN 0.756 nan 8.380 nan 0.000 0.492 554 R N 1.557 122.109 120.500 0.087 0.000 2.152 554 R HA -0.005 4.341 4.340 0.010 0.000 0.232 554 R C 0.776 177.103 176.300 0.046 0.000 1.117 554 R CA 1.243 57.374 56.100 0.053 0.000 0.981 554 R CB -0.220 30.097 30.300 0.027 0.000 0.870 554 R HN 0.258 nan 8.270 nan 0.000 0.451 555 S N 0.390 116.113 115.700 0.039 0.000 2.481 555 S HA 0.013 4.489 4.470 0.010 0.000 0.231 555 S C 1.010 175.605 174.600 -0.007 0.000 0.996 555 S CA 0.507 58.719 58.200 0.020 0.000 0.942 555 S CB -0.141 63.070 63.200 0.018 0.000 0.768 555 S HN 0.353 nan 8.310 nan 0.000 0.520 564 Y N 3.193 123.673 120.300 0.300 0.000 2.696 564 Y HA 0.584 5.139 4.550 0.009 0.000 0.260 564 Y C 1.214 177.240 175.900 0.210 0.000 1.165 564 Y CA 0.386 58.592 58.100 0.178 0.000 1.189 564 Y CB 1.175 39.687 38.460 0.087 0.000 1.180 564 Y HN 1.142 nan 8.280 nan 0.000 0.538 565 G N 0.439 109.459 108.800 0.367 0.000 2.339 565 G HA2 0.019 3.985 3.960 0.010 0.000 0.381 565 G HA3 0.019 3.985 3.960 0.010 0.000 0.381 565 G C -1.262 173.871 174.900 0.390 0.000 1.400 565 G CA -1.338 44.013 45.100 0.418 0.000 1.002 565 G HN 0.056 nan 8.290 nan 0.000 0.633 566 K N 0.931 121.576 120.400 0.408 0.000 2.363 566 K HA 0.518 4.843 4.320 0.010 0.000 0.240 566 K C 0.690 177.386 176.600 0.159 0.000 1.169 566 K CA 0.147 56.591 56.287 0.261 0.000 1.131 566 K CB 1.049 33.665 32.500 0.194 0.000 1.771 566 K HN 0.852 nan 8.250 nan 0.000 0.380 567 G N 0.342 109.062 108.800 -0.133 0.000 3.222 567 G HA2 0.330 4.296 3.960 0.010 0.000 0.263 567 G HA3 0.330 4.296 3.960 0.010 0.000 0.263 567 G C -0.686 174.112 174.900 -0.169 0.000 1.312 567 G CA -0.563 44.297 45.100 -0.399 0.000 0.934 567 G HN 0.248 nan 8.290 nan 0.000 0.577 568 T N -1.706 112.724 114.554 -0.207 0.000 2.882 568 T HA 0.580 4.935 4.350 0.010 0.000 0.287 568 T C -1.042 173.436 174.700 -0.370 0.000 0.992 568 T CA -0.232 61.764 62.100 -0.173 0.000 1.076 568 T CB 1.270 70.037 68.868 -0.168 0.000 0.961 568 T HN 0.289 nan 8.240 nan 0.000 0.490 569 Y N 1.057 121.009 120.300 -0.579 0.000 2.341 569 Y HA 0.580 5.134 4.550 0.008 0.000 0.337 569 Y C -0.541 174.906 175.900 -0.754 0.000 1.014 569 Y CA -1.233 56.583 58.100 -0.475 0.000 1.111 569 Y CB 1.414 39.702 38.460 -0.287 0.000 1.194 569 Y HN 0.592 nan 8.280 nan 0.000 0.462 570 F N 1.819 121.775 119.950 0.010 0.000 2.539 570 F HA 0.680 5.212 4.527 0.009 0.000 0.318 570 F C -0.065 175.742 175.800 0.011 0.000 1.135 570 F CA -0.993 57.018 58.000 0.017 0.000 0.915 570 F CB 1.495 40.459 39.000 -0.059 0.000 1.176 570 F HN 0.472 nan 8.300 nan 0.000 0.440 571 A N 2.269 125.203 122.820 0.190 0.000 2.303 571 A HA 0.628 4.954 4.320 0.010 0.000 0.317 571 A C 0.625 178.358 177.584 0.249 0.000 1.149 571 A CA -0.479 51.608 52.037 0.083 0.000 0.822 571 A CB 0.996 20.022 19.000 0.043 0.000 1.131 571 A HN 0.693 nan 8.150 nan 0.000 0.493 572 V N 1.129 121.139 119.914 0.160 0.000 2.379 572 V HA -0.052 4.074 4.120 0.010 0.000 0.245 572 V C 0.343 176.644 176.094 0.344 0.000 1.044 572 V CA 1.620 64.053 62.300 0.223 0.000 1.036 572 V CB -0.601 31.299 31.823 0.128 0.000 0.664 572 V HN 0.783 nan 8.190 nan 0.000 0.453 573 D N -0.614 119.924 120.400 0.230 0.000 2.177 573 D HA 0.512 5.158 4.640 0.010 0.000 0.247 573 D C 0.840 177.107 176.300 -0.056 0.000 1.063 573 D CA 0.402 54.474 54.000 0.120 0.000 0.867 573 D CB 1.807 42.650 40.800 0.072 0.000 1.168 573 D HN 0.112 nan 8.370 nan 0.000 0.445 574 A N 1.550 124.016 122.820 -0.589 0.000 2.014 574 A HA -0.135 4.191 4.320 0.010 0.000 0.218 574 A C 1.968 179.284 177.584 -0.447 0.000 1.163 574 A CA 1.492 52.931 52.037 -0.996 0.000 0.652 574 A CB -0.481 17.622 19.000 -1.494 0.000 0.808 574 A HN 0.539 nan 8.150 nan 0.000 0.449 575 S N -1.569 113.950 115.700 -0.302 0.000 2.400 575 S HA -0.244 4.231 4.470 0.010 0.000 0.232 575 S C 1.849 176.452 174.600 0.006 0.000 1.025 575 S CA 1.401 59.516 58.200 -0.142 0.000 0.993 575 S CB -0.795 62.352 63.200 -0.089 0.000 0.808 575 S HN 0.634 nan 8.310 nan 0.000 0.478 576 Y N 2.410 122.692 120.300 -0.031 0.000 2.263 576 Y HA -0.017 4.538 4.550 0.009 0.000 0.292 576 Y C 2.362 178.351 175.900 0.149 0.000 1.130 576 Y CA 1.427 59.570 58.100 0.072 0.000 1.179 576 Y CB -0.110 38.390 38.460 0.066 0.000 0.998 576 Y HN 0.295 nan 8.280 nan 0.000 0.532 577 S N -0.323 115.546 115.700 0.282 0.000 2.527 577 S HA 0.060 4.536 4.470 0.010 0.000 0.222 577 S C 1.806 176.551 174.600 0.243 0.000 0.985 577 S CA 0.511 58.862 58.200 0.252 0.000 0.921 577 S CB -0.058 63.266 63.200 0.207 0.000 0.772 577 S HN 0.511 nan 8.310 nan 0.000 0.529 578 A N 1.316 124.216 122.820 0.134 0.000 2.208 578 A HA 0.147 4.473 4.320 0.010 0.000 0.209 578 A C 0.762 178.410 177.584 0.108 0.000 1.161 578 A CA 0.178 52.279 52.037 0.106 0.000 0.782 578 A CB -0.157 18.772 19.000 -0.118 0.000 0.816 578 A HN 0.355 nan 8.150 nan 0.000 0.477 579 K N 1.045 121.509 120.400 0.107 0.000 2.448 579 K HA 0.055 4.381 4.320 0.010 0.000 0.278 579 K C -0.097 176.481 176.600 -0.036 0.000 1.009 579 K CA -0.026 56.258 56.287 -0.005 0.000 0.995 579 K CB 0.474 32.880 32.500 -0.157 0.000 0.917 579 K HN 0.100 nan 8.250 nan 0.000 0.481 580 D N 1.181 121.549 120.400 -0.054 0.000 2.190 580 D HA -0.161 4.485 4.640 0.010 0.000 0.200 580 D C 1.740 177.971 176.300 -0.114 0.000 0.992 580 D CA 1.751 55.715 54.000 -0.059 0.000 0.854 580 D CB -0.183 40.589 40.800 -0.046 0.000 0.936 580 D HN 0.735 nan 8.370 nan 0.000 0.462 581 T N -2.007 112.398 114.554 -0.249 0.000 2.881 581 T HA -0.192 4.164 4.350 0.010 0.000 0.270 581 T C 1.627 176.141 174.700 -0.310 0.000 1.068 581 T CA 1.046 62.932 62.100 -0.356 0.000 1.131 581 T CB -0.293 68.222 68.868 -0.588 0.000 0.871 581 T HN 0.115 nan 8.240 nan 0.000 0.479 582 Y N 2.401 122.687 120.300 -0.024 0.000 2.347 582 Y HA 0.325 4.880 4.550 0.009 0.000 0.274 582 Y C 2.210 178.113 175.900 0.004 0.000 1.124 582 Y CA -0.227 57.858 58.100 -0.025 0.000 1.208 582 Y CB -0.656 37.790 38.460 -0.024 0.000 1.142 582 Y HN 0.203 nan 8.280 nan 0.000 0.506 583 S N 2.090 117.913 115.700 0.206 0.000 4.183 583 S HA 0.095 4.571 4.470 0.010 0.000 0.195 583 S C 0.066 174.686 174.600 0.033 0.000 1.421 583 S CA -0.641 57.639 58.200 0.133 0.000 0.920 583 S CB -0.749 62.545 63.200 0.157 0.000 1.525 583 S HN 0.232 nan 8.310 nan 0.000 0.447 584 K N 2.408 122.837 120.400 0.048 0.000 2.453 584 K HA 0.105 4.431 4.320 0.010 0.000 0.280 584 K C -2.590 174.011 176.600 0.001 0.000 1.045 584 K CA -1.457 54.837 56.287 0.012 0.000 1.059 584 K CB 0.079 32.593 32.500 0.023 0.000 0.901 584 K HN 0.210 nan 8.250 nan 0.000 0.475 585 P HA -0.022 nan 4.420 nan 0.000 0.267 585 P C -1.111 176.180 177.300 -0.015 0.000 1.205 585 P CA -0.219 62.842 63.100 -0.064 0.000 0.765 585 P CB 0.606 32.267 31.700 -0.065 0.000 0.828 586 D N 0.521 120.923 120.400 0.004 0.000 2.414 586 D HA 0.016 4.662 4.640 0.010 0.000 0.259 586 D C 1.085 177.387 176.300 0.005 0.000 1.269 586 D CA -0.457 53.560 54.000 0.028 0.000 1.028 586 D CB -0.278 40.566 40.800 0.074 0.000 1.093 586 D HN 0.234 nan 8.370 nan 0.000 0.545 587 S N -0.783 114.922 115.700 0.009 0.000 2.440 587 S HA -0.213 4.263 4.470 0.010 0.000 0.238 587 S C 1.090 175.688 174.600 -0.003 0.000 1.010 587 S CA 0.715 58.916 58.200 0.002 0.000 0.972 587 S CB -0.583 62.619 63.200 0.004 0.000 0.774 587 S HN 0.502 nan 8.310 nan 0.000 0.501 588 N N 1.062 119.760 118.700 -0.003 0.000 2.353 588 N HA 0.202 4.948 4.740 0.010 0.000 0.185 588 N C 1.355 176.849 175.510 -0.026 0.000 1.098 588 N CA 0.806 53.850 53.050 -0.010 0.000 0.872 588 N CB 0.531 39.016 38.487 -0.004 0.000 0.970 588 N HN 0.673 nan 8.380 nan 0.000 0.467 589 G N 1.035 109.812 108.800 -0.038 0.000 2.194 589 G HA2 -0.275 3.691 3.960 0.010 0.000 0.236 589 G HA3 -0.275 3.691 3.960 0.010 0.000 0.236 589 G C 0.177 175.003 174.900 -0.123 0.000 0.987 589 G CA -0.336 44.729 45.100 -0.058 0.000 0.635 589 G HN 0.246 nan 8.290 nan 0.000 0.520 590 R N 1.182 121.591 120.500 -0.150 0.000 2.537 590 R HA 0.577 4.923 4.340 0.010 0.000 0.280 590 R C 0.561 176.565 176.300 -0.492 0.000 1.058 590 R CA 0.521 56.434 56.100 -0.312 0.000 1.057 590 R CB 0.471 30.611 30.300 -0.266 0.000 0.973 590 R HN 0.386 nan 8.270 nan 0.000 0.438 591 K N 1.783 121.695 120.400 -0.815 0.000 2.208 591 K HA 0.395 4.721 4.320 0.010 0.000 0.247 591 K C -0.977 175.008 176.600 -1.026 0.000 0.953 591 K CA -0.840 54.898 56.287 -0.916 0.000 0.837 591 K CB 1.774 33.533 32.500 -1.235 0.000 1.131 591 K HN 0.543 nan 8.250 nan 0.000 0.431 592 H N 1.310 120.255 119.070 -0.209 0.000 2.589 592 H HA 0.424 4.987 4.556 0.011 0.000 0.351 592 H C -0.815 174.631 175.328 0.196 0.000 1.074 592 H CA -0.825 55.223 56.048 0.001 0.000 1.203 592 H CB 1.591 31.344 29.762 -0.016 0.000 1.558 592 H HN 0.503 nan 8.280 nan 0.000 0.522 593 M N 1.950 121.761 119.600 0.351 0.000 2.371 593 M HA 0.493 4.979 4.480 0.010 0.000 0.287 593 M C -1.958 174.524 176.300 0.302 0.000 1.149 593 M CA -0.757 54.778 55.300 0.391 0.000 0.929 593 M CB 2.031 34.889 32.600 0.429 0.000 1.683 593 M HN 0.447 nan 8.290 nan 0.000 0.470 594 Y N 1.642 122.212 120.300 0.450 0.000 2.307 594 Y HA 0.581 5.138 4.550 0.011 0.000 0.324 594 Y C 0.013 176.155 175.900 0.404 0.000 1.238 594 Y CA -0.700 57.651 58.100 0.418 0.000 1.280 594 Y CB 1.666 40.431 38.460 0.509 0.000 1.248 594 Y HN 0.483 nan 8.280 nan 0.000 0.508 595 V N 4.050 124.237 119.914 0.455 0.000 2.350 595 V HA 0.325 4.451 4.120 0.010 0.000 0.276 595 V C -0.520 175.715 176.094 0.235 0.000 1.028 595 V CA -0.675 61.771 62.300 0.243 0.000 0.860 595 V CB 0.807 32.760 31.823 0.217 0.000 0.990 595 V HN 0.473 nan 8.190 nan 0.000 0.453 596 V N 5.757 125.720 119.914 0.081 0.000 2.540 596 V HA 0.473 4.599 4.120 0.010 0.000 0.302 596 V C 0.183 176.215 176.094 -0.103 0.000 1.035 596 V CA -0.993 61.318 62.300 0.019 0.000 0.873 596 V CB 1.976 33.737 31.823 -0.103 0.000 0.992 596 V HN 0.792 nan 8.190 nan 0.000 0.428 597 R N 2.927 123.400 120.500 -0.045 0.000 2.288 597 R HA 0.497 4.843 4.340 0.010 0.000 0.330 597 R C -0.981 175.240 176.300 -0.132 0.000 1.069 597 R CA -0.189 55.882 56.100 -0.050 0.000 0.941 597 R CB 0.922 31.232 30.300 0.016 0.000 0.998 597 R HN 0.535 nan 8.270 nan 0.000 0.452 598 V N 5.757 125.562 119.914 -0.181 0.000 2.409 598 V HA 0.203 4.329 4.120 0.010 0.000 0.291 598 V C 0.319 176.340 176.094 -0.122 0.000 1.020 598 V CA -0.786 61.347 62.300 -0.279 0.000 0.848 598 V CB 1.764 33.214 31.823 -0.622 0.000 0.990 598 V HN 0.675 nan 8.190 nan 0.000 0.430 599 L N 5.007 126.218 121.223 -0.021 0.000 2.382 599 L HA 0.114 4.460 4.340 0.010 0.000 0.259 599 L C 1.921 178.751 176.870 -0.065 0.000 1.291 599 L CA 0.036 54.838 54.840 -0.063 0.000 1.176 599 L CB 0.089 42.079 42.059 -0.115 0.000 1.373 599 L HN 0.962 nan 8.230 nan 0.000 0.426 600 T N -1.794 112.677 114.554 -0.139 0.000 2.904 600 T HA 0.037 4.393 4.350 0.010 0.000 0.267 600 T C 1.515 176.278 174.700 0.105 0.000 1.059 600 T CA 0.463 62.485 62.100 -0.131 0.000 1.137 600 T CB -0.067 68.450 68.868 -0.586 0.000 0.879 600 T HN 0.666 nan 8.240 nan 0.000 0.467 601 G N 1.258 110.109 108.800 0.085 0.000 2.652 601 G HA2 -0.288 3.677 3.960 0.010 0.000 0.318 601 G HA3 -0.288 3.677 3.960 0.010 0.000 0.318 601 G C -0.026 175.027 174.900 0.256 0.000 1.295 601 G CA 0.252 45.433 45.100 0.135 0.000 0.999 601 G HN 0.897 nan 8.290 nan 0.000 0.548 602 V N 1.977 122.027 119.914 0.228 0.000 2.461 602 V HA 0.601 4.727 4.120 0.010 0.000 0.275 602 V C 0.287 176.563 176.094 0.304 0.000 1.047 602 V CA 0.548 62.959 62.300 0.185 0.000 0.955 602 V CB 0.183 32.140 31.823 0.224 0.000 0.988 602 V HN 0.859 nan 8.190 nan 0.000 0.471 603 F N 2.277 122.330 119.950 0.171 0.000 2.611 603 F HA 0.919 5.451 4.527 0.009 0.000 0.324 603 F C -0.203 175.376 175.800 -0.368 0.000 1.061 603 F CA -0.882 57.126 58.000 0.015 0.000 0.954 603 F CB 2.008 41.107 39.000 0.166 0.000 1.301 603 F HN 0.378 nan 8.300 nan 0.000 0.482 604 T N -0.056 114.330 114.554 -0.280 0.000 2.841 604 T HA 0.308 4.664 4.350 0.010 0.000 0.296 604 T C -1.334 173.290 174.700 -0.126 0.000 1.166 604 T CA -0.929 60.893 62.100 -0.464 0.000 1.007 604 T CB 1.639 69.847 68.868 -1.101 0.000 1.253 604 T HN 0.926 nan 8.240 nan 0.000 0.511 605 K N 0.992 121.334 120.400 -0.096 0.000 2.436 605 K HA 0.472 4.798 4.320 0.010 0.000 0.275 605 K C 0.552 177.158 176.600 0.012 0.000 0.999 605 K CA -0.072 56.186 56.287 -0.049 0.000 0.980 605 K CB 0.068 32.557 32.500 -0.017 0.000 0.919 605 K HN 0.675 nan 8.250 nan 0.000 0.484 606 G N 2.213 111.057 108.800 0.074 0.000 2.531 606 G HA2 0.557 4.523 3.960 0.010 0.000 0.313 606 G HA3 0.557 4.523 3.960 0.010 0.000 0.313 606 G C -1.144 173.951 174.900 0.325 0.000 1.238 606 G CA -0.781 44.453 45.100 0.223 0.000 0.994 606 G HN 0.809 nan 8.290 nan 0.000 0.493 607 R N -1.792 118.861 120.500 0.256 0.000 2.634 607 R HA 0.616 4.962 4.340 0.010 0.000 0.263 607 R C -0.444 175.917 176.300 0.102 0.000 1.060 607 R CA -0.649 55.536 56.100 0.142 0.000 0.898 607 R CB 0.744 31.101 30.300 0.094 0.000 1.253 607 R HN 0.926 nan 8.270 nan 0.000 0.461 608 A N 0.977 123.813 122.820 0.027 0.000 2.547 608 A HA 0.420 4.746 4.320 0.010 0.000 0.233 608 A C 1.477 179.096 177.584 0.059 0.000 1.067 608 A CA 1.217 53.278 52.037 0.040 0.000 0.763 608 A CB -0.627 18.369 19.000 -0.008 0.000 1.007 608 A HN 1.844 nan 8.150 nan 0.000 0.506 609 G N 0.053 108.898 108.800 0.076 0.000 2.217 609 G HA2 -0.200 3.766 3.960 0.010 0.000 0.246 609 G HA3 -0.200 3.766 3.960 0.010 0.000 0.246 609 G C 0.214 175.149 174.900 0.058 0.000 0.990 609 G CA 0.198 45.333 45.100 0.059 0.000 0.627 609 G HN 0.882 nan 8.290 nan 0.000 0.522 610 L N 1.496 122.767 121.223 0.080 0.000 2.513 610 L HA 0.308 4.654 4.340 0.010 0.000 0.272 610 L C 2.047 178.940 176.870 0.038 0.000 1.187 610 L CA 0.384 55.224 54.840 0.001 0.000 0.895 610 L CB 1.154 43.197 42.059 -0.025 0.000 1.147 610 L HN 0.334 nan 8.230 nan 0.000 0.483 611 V N -0.798 119.066 119.914 -0.083 0.000 3.523 611 V HA 0.186 4.312 4.120 0.010 0.000 0.255 611 V C 0.764 176.735 176.094 -0.204 0.000 1.226 611 V CA 0.681 62.972 62.300 -0.015 0.000 1.092 611 V CB 0.491 32.315 31.823 0.002 0.000 0.817 611 V HN 0.830 nan 8.190 nan 0.000 0.458 612 T N -2.657 111.613 114.554 -0.472 0.000 2.883 612 T HA 0.712 5.068 4.350 0.010 0.000 0.296 612 T C -3.292 170.882 174.700 -0.876 0.000 1.117 612 T CA -2.109 59.615 62.100 -0.626 0.000 1.006 612 T CB 1.963 70.742 68.868 -0.148 0.000 1.191 612 T HN 0.078 nan 8.240 nan 0.000 0.508 613 P HA 0.353 nan 4.420 nan 0.000 0.270 613 P C -2.570 174.696 177.300 -0.058 0.000 1.223 613 P CA -1.039 61.894 63.100 -0.278 0.000 0.785 613 P CB -0.613 31.170 31.700 0.139 0.000 0.923 614 P HA 0.260 nan 4.420 nan 0.000 0.274 614 P C -2.470 174.929 177.300 0.165 0.000 1.237 614 P CA -1.557 61.625 63.100 0.137 0.000 0.793 614 P CB -0.863 30.964 31.700 0.212 0.000 0.977 615 P HA 0.135 nan 4.420 nan 0.000 0.275 615 P C 0.497 177.673 177.300 -0.207 0.000 1.227 615 P CA 0.005 63.059 63.100 -0.076 0.000 0.781 615 P CB 0.544 32.208 31.700 -0.059 0.000 0.906 616 K N 1.001 121.096 120.400 -0.509 0.000 2.147 616 K HA -0.069 4.257 4.320 0.010 0.000 0.205 616 K C 0.680 177.139 176.600 -0.234 0.000 1.049 616 K CA 1.163 57.014 56.287 -0.725 0.000 0.936 616 K CB -0.064 32.023 32.500 -0.689 0.000 0.722 616 K HN 0.411 nan 8.250 nan 0.000 0.446 617 N N -0.292 118.322 118.700 -0.142 0.000 2.461 617 N HA 0.151 4.897 4.740 0.010 0.000 0.284 617 N C -2.492 172.996 175.510 -0.037 0.000 1.049 617 N CA -2.031 50.997 53.050 -0.037 0.000 0.889 617 N CB 1.921 40.402 38.487 -0.010 0.000 1.365 617 N HN -0.286 nan 8.380 nan 0.000 0.499 618 P HA -0.101 nan 4.420 nan 0.000 0.218 618 P C 0.376 177.491 177.300 -0.309 0.000 1.146 618 P CA 1.388 64.365 63.100 -0.206 0.000 0.813 618 P CB 0.144 31.655 31.700 -0.315 0.000 0.778 619 H N -2.113 116.950 119.070 -0.013 0.000 2.529 619 H HA 0.254 4.816 4.556 0.010 0.000 0.277 619 H C -0.007 175.308 175.328 -0.021 0.000 1.004 619 H CA 0.260 56.300 56.048 -0.013 0.000 1.167 619 H CB -0.429 29.327 29.762 -0.010 0.000 1.445 619 H HN 0.349 nan 8.280 nan 0.000 0.554 620 N N 0.956 119.678 118.700 0.038 0.000 2.703 620 N HA 0.134 4.880 4.740 0.010 0.000 0.283 620 N C -2.507 172.984 175.510 -0.032 0.000 1.851 620 N CA -1.220 51.831 53.050 0.002 0.000 0.826 620 N CB 1.116 39.599 38.487 -0.008 0.000 1.239 620 N HN -0.079 nan 8.380 nan 0.000 0.495 621 P HA -0.158 nan 4.420 nan 0.000 0.234 621 P C 1.259 178.538 177.300 -0.035 0.000 1.162 621 P CA 1.210 64.286 63.100 -0.041 0.000 0.759 621 P CB 0.083 31.762 31.700 -0.035 0.000 0.813 622 T N -5.932 108.599 114.554 -0.037 0.000 3.037 622 T HA 0.059 4.415 4.350 0.010 0.000 0.251 622 T C 0.635 175.302 174.700 -0.056 0.000 1.079 622 T CA -0.064 62.013 62.100 -0.037 0.000 1.067 622 T CB -0.538 68.310 68.868 -0.033 0.000 0.948 622 T HN -0.150 nan 8.240 nan 0.000 0.496 623 D N 1.752 122.107 120.400 -0.075 0.000 2.402 623 D HA 0.352 4.998 4.640 0.010 0.000 0.235 623 D C -0.378 175.831 176.300 -0.151 0.000 1.226 623 D CA -0.254 53.681 54.000 -0.108 0.000 0.918 623 D CB -0.033 40.697 40.800 -0.117 0.000 1.043 623 D HN 0.418 nan 8.370 nan 0.000 0.506 624 L N 2.782 123.938 121.223 -0.112 0.000 2.375 624 L HA 0.444 4.790 4.340 0.010 0.000 0.268 624 L C 0.464 177.276 176.870 -0.098 0.000 1.058 624 L CA -1.161 53.630 54.840 -0.081 0.000 0.803 624 L CB 0.719 42.805 42.059 0.045 0.000 1.212 624 L HN 0.203 nan 8.230 nan 0.000 0.451 625 F N 0.426 120.412 119.950 0.059 0.000 2.490 625 F HA 0.003 4.536 4.527 0.008 0.000 0.336 625 F C 1.512 177.395 175.800 0.138 0.000 1.178 625 F CA 0.166 58.219 58.000 0.089 0.000 1.301 625 F CB 0.312 39.376 39.000 0.107 0.000 1.175 625 F HN 0.502 nan 8.300 nan 0.000 0.593 626 D N -0.448 120.179 120.400 0.379 0.000 2.271 626 D HA 0.018 4.664 4.640 0.010 0.000 0.206 626 D C 0.470 176.982 176.300 0.352 0.000 0.967 626 D CA 0.960 55.135 54.000 0.290 0.000 0.867 626 D CB 0.199 41.116 40.800 0.195 0.000 0.960 626 D HN 0.415 nan 8.370 nan 0.000 0.509 627 S N -0.867 115.072 115.700 0.399 0.000 2.672 627 S HA 0.568 5.044 4.470 0.010 0.000 0.271 627 S C -0.783 174.053 174.600 0.393 0.000 1.171 627 S CA -0.903 57.538 58.200 0.401 0.000 0.817 627 S CB 1.990 65.365 63.200 0.291 0.000 1.150 627 S HN -0.026 nan 8.310 nan 0.000 0.478 628 V N -1.914 118.205 119.914 0.341 0.000 3.001 628 V HA 0.980 5.105 4.120 0.010 0.000 0.314 628 V C -0.239 175.855 176.094 0.002 0.000 1.099 628 V CA -0.173 62.243 62.300 0.193 0.000 0.989 628 V CB 1.226 33.181 31.823 0.220 0.000 1.040 628 V HN 1.257 nan 8.190 nan 0.000 0.434 629 T N 0.204 114.645 114.554 -0.189 0.000 2.864 629 T HA 0.391 4.747 4.350 0.010 0.000 0.289 629 T C 0.869 175.176 174.700 -0.655 0.000 1.082 629 T CA -0.050 61.697 62.100 -0.587 0.000 1.009 629 T CB 1.855 70.188 68.868 -0.891 0.000 1.234 629 T HN 1.048 nan 8.240 nan 0.000 0.526 630 N N 1.379 119.556 118.700 -0.871 0.000 2.376 630 N HA -0.006 4.740 4.740 0.010 0.000 0.177 630 N C 0.066 175.276 175.510 -0.500 0.000 1.024 630 N CA 0.360 52.744 53.050 -1.109 0.000 0.893 630 N CB 0.084 38.013 38.487 -0.931 0.000 0.980 630 N HN 0.434 nan 8.380 nan 0.000 0.439 631 N N 0.278 118.756 118.700 -0.370 0.000 2.616 631 N HA 0.043 4.789 4.740 0.010 0.000 0.281 631 N C 0.273 175.707 175.510 -0.126 0.000 1.145 631 N CA -0.145 52.797 53.050 -0.180 0.000 0.919 631 N CB 1.481 39.892 38.487 -0.126 0.000 1.509 631 N HN 0.079 nan 8.380 nan 0.000 0.537 632 T N 0.502 115.046 114.554 -0.017 0.000 2.788 632 T HA -0.131 4.225 4.350 0.010 0.000 0.268 632 T C 1.583 176.362 174.700 0.133 0.000 1.044 632 T CA 0.925 63.110 62.100 0.142 0.000 1.139 632 T CB 0.135 69.080 68.868 0.127 0.000 0.867 632 T HN 0.526 nan 8.240 nan 0.000 0.454 633 R N 0.958 121.490 120.500 0.053 0.000 2.153 633 R HA 0.118 4.463 4.340 0.010 0.000 0.218 633 R C 0.700 177.022 176.300 0.036 0.000 1.072 633 R CA 0.995 57.124 56.100 0.049 0.000 0.990 633 R CB 0.018 30.334 30.300 0.028 0.000 0.889 633 R HN 0.354 nan 8.270 nan 0.000 0.452 634 S N 0.939 116.638 115.700 -0.001 0.000 2.440 634 S HA 0.359 4.835 4.470 0.010 0.000 0.142 634 S C -2.722 171.821 174.600 -0.095 0.000 1.578 634 S CA -1.403 56.784 58.200 -0.021 0.000 1.260 634 S CB 1.170 64.362 63.200 -0.013 0.000 1.407 634 S HN 0.040 nan 8.310 nan 0.000 0.392 635 P HA 0.307 nan 4.420 nan 0.000 0.271 635 P C 0.045 177.160 177.300 -0.308 0.000 1.226 635 P CA -0.115 62.755 63.100 -0.384 0.000 0.765 635 P CB 0.718 32.096 31.700 -0.536 0.000 0.835 636 K N 1.839 122.019 120.400 -0.367 0.000 2.391 636 K HA 0.206 4.532 4.320 0.010 0.000 0.197 636 K C 0.209 176.594 176.600 -0.357 0.000 1.087 636 K CA 0.258 56.389 56.287 -0.259 0.000 1.012 636 K CB 0.172 32.564 32.500 -0.180 0.000 0.925 636 K HN 0.331 nan 8.250 nan 0.000 0.547 637 L N -2.435 118.461 121.223 -0.545 0.000 2.465 637 L HA 0.617 4.963 4.340 0.010 0.000 0.257 637 L C -1.180 175.267 176.870 -0.706 0.000 0.988 637 L CA -0.936 53.627 54.840 -0.461 0.000 0.827 637 L CB 0.914 42.738 42.059 -0.393 0.000 1.397 637 L HN -0.248 nan 8.230 nan 0.000 0.410 638 F N 0.855 120.675 119.950 -0.218 0.000 2.577 638 F HA 0.878 5.410 4.527 0.009 0.000 0.318 638 F C -0.308 175.334 175.800 -0.263 0.000 1.065 638 F CA -0.921 56.935 58.000 -0.240 0.000 0.929 638 F CB 2.683 41.560 39.000 -0.204 0.000 1.237 638 F HN 0.363 nan 8.300 nan 0.000 0.468 639 V N 2.805 122.624 119.914 -0.158 0.000 2.588 639 V HA 0.691 4.817 4.120 0.010 0.000 0.304 639 V C -0.784 175.101 176.094 -0.348 0.000 1.042 639 V CA -0.951 61.069 62.300 -0.467 0.000 0.877 639 V CB 1.748 33.053 31.823 -0.864 0.000 0.996 639 V HN 0.627 nan 8.190 nan 0.000 0.425 640 V N 0.999 120.706 119.914 -0.344 0.000 2.715 640 V HA 0.660 4.786 4.120 0.010 0.000 0.310 640 V C -0.426 175.423 176.094 -0.409 0.000 1.054 640 V CA -0.424 61.774 62.300 -0.170 0.000 0.928 640 V CB 1.829 33.695 31.823 0.072 0.000 1.007 640 V HN 0.640 nan 8.190 nan 0.000 0.437 641 F N 2.036 121.944 119.950 -0.070 0.000 2.688 641 F HA 0.611 5.142 4.527 0.006 0.000 0.310 641 F C -0.069 175.329 175.800 -0.669 0.000 1.098 641 F CA -0.319 57.465 58.000 -0.360 0.000 1.228 641 F CB 0.375 39.071 39.000 -0.506 0.000 1.042 641 F HN 0.368 nan 8.300 nan 0.000 0.557 642 F N -0.401 119.678 119.950 0.216 0.000 2.603 642 F HA 0.347 4.879 4.527 0.007 0.000 0.317 642 F C 0.950 176.838 175.800 0.146 0.000 1.066 642 F CA -1.311 56.787 58.000 0.163 0.000 0.941 642 F CB 0.860 39.941 39.000 0.135 0.000 1.291 642 F HN -0.328 nan 8.300 nan 0.000 0.472 643 D N 0.419 121.020 120.400 0.334 0.000 2.084 643 D HA -0.142 4.504 4.640 0.010 0.000 0.194 643 D C 1.080 177.527 176.300 0.246 0.000 0.990 643 D CA 1.733 55.882 54.000 0.249 0.000 0.826 643 D CB -0.268 40.657 40.800 0.207 0.000 0.971 643 D HN 0.518 nan 8.370 nan 0.000 0.453 644 N N 0.384 119.217 118.700 0.223 0.000 2.389 644 N HA 0.000 4.746 4.740 0.010 0.000 0.237 644 N C 0.561 176.216 175.510 0.242 0.000 1.148 644 N CA 0.050 53.233 53.050 0.221 0.000 0.854 644 N CB 0.061 38.629 38.487 0.135 0.000 1.115 644 N HN 0.161 nan 8.380 nan 0.000 0.492 645 Q N -0.577 119.378 119.800 0.258 0.000 2.282 645 Q HA 0.395 4.741 4.340 0.010 0.000 0.206 645 Q C -0.633 175.526 176.000 0.265 0.000 0.878 645 Q CA -0.161 55.770 55.803 0.212 0.000 0.944 645 Q CB 0.643 29.484 28.738 0.171 0.000 1.100 645 Q HN 0.515 nan 8.270 nan 0.000 0.509 646 A N 0.412 123.407 122.820 0.292 0.000 2.408 646 A HA 0.460 4.785 4.320 0.010 0.000 0.295 646 A C -2.095 175.538 177.584 0.081 0.000 1.040 646 A CA -0.462 51.611 52.037 0.060 0.000 0.707 646 A CB 0.721 19.627 19.000 -0.156 0.000 1.235 646 A HN 0.263 nan 8.150 nan 0.000 0.418 647 Y N 4.202 124.263 120.300 -0.398 0.000 2.334 647 Y HA 0.577 5.132 4.550 0.009 0.000 0.336 647 Y C -2.614 173.287 175.900 0.003 0.000 0.960 647 Y CA -2.469 55.466 58.100 -0.275 0.000 1.164 647 Y CB 2.128 40.216 38.460 -0.619 0.000 1.155 647 Y HN 0.466 nan 8.280 nan 0.000 0.478 648 P HA 0.103 nan 4.420 nan 0.000 0.273 648 P C -0.056 177.069 177.300 -0.292 0.000 1.319 648 P CA 0.411 63.420 63.100 -0.151 0.000 0.885 648 P CB 0.942 32.451 31.700 -0.318 0.000 1.015 649 E N 2.435 122.679 120.200 0.073 0.000 2.166 649 E HA -0.000 4.355 4.350 0.010 0.000 0.192 649 E C -0.396 175.997 176.600 -0.345 0.000 0.967 649 E CA 0.591 57.023 56.400 0.054 0.000 0.840 649 E CB 0.234 30.082 29.700 0.248 0.000 0.795 649 E HN 0.397 nan 8.360 nan 0.000 0.470 650 Y N -0.566 119.816 120.300 0.137 0.000 2.524 650 Y HA 0.393 4.949 4.550 0.010 0.000 0.347 650 Y C -1.018 174.916 175.900 0.056 0.000 1.005 650 Y CA -1.203 56.932 58.100 0.058 0.000 1.025 650 Y CB 1.679 40.144 38.460 0.008 0.000 1.275 650 Y HN -0.109 nan 8.280 nan 0.000 0.460 651 L N 4.244 125.515 121.223 0.080 0.000 2.316 651 L HA 0.613 4.959 4.340 0.010 0.000 0.280 651 L C -1.327 175.501 176.870 -0.069 0.000 1.006 651 L CA -0.419 54.319 54.840 -0.171 0.000 0.836 651 L CB 0.474 42.360 42.059 -0.289 0.000 1.221 651 L HN 0.531 nan 8.230 nan 0.000 0.418 652 I N 4.751 125.286 120.570 -0.058 0.000 2.304 652 I HA 0.246 4.422 4.170 0.010 0.000 0.291 652 I C -0.075 176.058 176.117 0.026 0.000 1.018 652 I CA -0.229 61.021 61.300 -0.084 0.000 1.260 652 I CB 1.128 38.981 38.000 -0.246 0.000 1.390 652 I HN 0.563 nan 8.210 nan 0.000 0.475 653 T N 7.619 122.167 114.554 -0.009 0.000 2.744 653 T HA 0.563 4.919 4.350 0.010 0.000 0.291 653 T C -0.431 174.264 174.700 -0.008 0.000 0.957 653 T CA -0.291 61.767 62.100 -0.071 0.000 1.002 653 T CB 0.241 69.071 68.868 -0.064 0.000 0.919 653 T HN 0.424 nan 8.240 nan 0.000 0.468 654 F N 0.115 119.901 119.950 -0.274 0.000 2.643 654 F HA 0.872 5.405 4.527 0.009 0.000 0.314 654 F C -0.038 175.708 175.800 -0.091 0.000 1.096 654 F CA -1.204 56.689 58.000 -0.177 0.000 0.953 654 F CB 1.355 40.221 39.000 -0.224 0.000 1.345 654 F HN 0.529 nan 8.300 nan 0.000 0.468 655 T N 0.000 114.618 114.554 0.106 0.000 3.816 655 T HA 0.000 4.356 4.350 0.010 0.000 0.228 655 T CA 0.000 62.136 62.100 0.061 0.000 1.349 655 T CB 0.000 68.885 68.868 0.028 0.000 0.612 655 T HN 0.000 nan 8.240 nan 0.000 0.658