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 3js2_1_A DATA FIRST_RESID 464 DATA SEQUENCE ELPEDPRWEL PRDRLVLGKP LGEGAFGQVV LAEAIGLDKD KPNRVTKVAV DATA SEQUENCE KMLKSDATEK DLSDLISEME MMKMIGKHKN IINLLGACTQ DGPLYVIVEY DATA SEQUENCE ASKGNLREYL QARRPPGLXX XXXXXHNPEE QLSSKDLVSC AYQVARGMEY DATA SEQUENCE LASKKCIHRD LAARNVLVTE DNVMKIADFG LARDIHHIDY YKKTTNGRLP DATA SEQUENCE VKWMAPEALF DRIYTHQSDV WSFGVLLWEI FTLGGSPYPG VPVEELFKLL DATA SEQUENCE KEGHRMDKPS NCTNELYMMM RDCWHAVPSQ RPTFKQLVED LDRIVALTSN DATA SEQUENCE QE 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 464 E HA 0.000 nan 4.350 nan 0.000 0.291 464 E C 0.000 176.590 176.600 -0.016 0.000 1.382 464 E CA 0.000 56.389 56.400 -0.018 0.000 0.976 464 E CB 0.000 29.687 29.700 -0.022 0.000 0.812 465 L N 2.012 123.225 121.223 -0.017 0.000 2.334 465 L HA 0.690 5.040 4.340 0.018 0.000 0.273 465 L C -2.252 174.615 176.870 -0.005 0.000 1.013 465 L CA -2.082 52.750 54.840 -0.013 0.000 0.816 465 L CB 1.522 43.570 42.059 -0.018 0.000 1.278 465 L HN 0.089 nan 8.230 nan 0.000 0.431 466 P HA 0.138 nan 4.420 nan 0.000 0.271 466 P C -1.083 176.228 177.300 0.019 0.000 1.216 466 P CA -0.470 62.636 63.100 0.010 0.000 0.776 466 P CB 0.626 32.333 31.700 0.012 0.000 0.881 467 E N 1.239 121.453 120.200 0.023 0.000 2.283 467 E HA 0.244 4.604 4.350 0.018 0.000 0.278 467 E C -0.278 176.353 176.600 0.051 0.000 1.027 467 E CA -0.388 56.032 56.400 0.033 0.000 0.843 467 E CB 0.682 30.396 29.700 0.025 0.000 1.062 467 E HN 0.366 nan 8.360 nan 0.000 0.401 468 D N 3.862 124.308 120.400 0.077 0.000 2.378 468 D HA 0.113 4.764 4.640 0.018 0.000 0.265 468 D C -1.778 174.590 176.300 0.114 0.000 1.229 468 D CA -2.252 51.816 54.000 0.113 0.000 0.914 468 D CB 1.120 42.023 40.800 0.171 0.000 1.140 468 D HN 0.187 nan 8.370 nan 0.000 0.516 469 P HA -0.154 nan 4.420 nan 0.000 0.224 469 P C 1.123 178.408 177.300 -0.025 0.000 1.142 469 P CA 0.510 63.623 63.100 0.022 0.000 0.778 469 P CB 0.533 32.236 31.700 0.006 0.000 0.764 470 R N -1.020 119.462 120.500 -0.029 0.000 2.066 470 R HA -0.085 4.266 4.340 0.018 0.000 0.232 470 R C 1.851 177.857 176.300 -0.490 0.000 1.131 470 R CA 1.747 57.690 56.100 -0.262 0.000 0.955 470 R CB -0.556 29.606 30.300 -0.230 0.000 0.851 470 R HN 0.347 nan 8.270 nan 0.000 0.432 471 W N 0.556 121.866 121.300 0.018 0.000 3.103 471 W HA 0.211 4.885 4.660 0.023 0.000 0.325 471 W C 0.141 176.673 176.519 0.021 0.000 1.170 471 W CA -0.739 56.619 57.345 0.021 0.000 1.712 471 W CB 0.192 29.667 29.460 0.025 0.000 1.068 471 W HN -0.095 nan 8.180 nan 0.000 0.592 472 E N 1.981 122.286 120.200 0.175 0.000 2.417 472 E HA 0.204 4.564 4.350 0.018 0.000 0.261 472 E C -0.905 175.744 176.600 0.083 0.000 1.000 472 E CA 0.144 56.616 56.400 0.120 0.000 0.919 472 E CB 0.299 30.047 29.700 0.079 0.000 0.955 472 E HN 0.010 nan 8.360 nan 0.000 0.455 473 L N 6.537 127.815 121.223 0.090 0.000 2.362 473 L HA 0.588 4.938 4.340 0.018 0.000 0.275 473 L C -2.554 174.355 176.870 0.064 0.000 0.998 473 L CA -2.195 52.687 54.840 0.069 0.000 0.820 473 L CB 1.902 44.009 42.059 0.080 0.000 1.270 473 L HN 0.457 nan 8.230 nan 0.000 0.415 474 P HA 0.235 nan 4.420 nan 0.000 0.267 474 P C 0.034 177.368 177.300 0.056 0.000 1.205 474 P CA -0.058 63.067 63.100 0.042 0.000 0.765 474 P CB 0.599 32.316 31.700 0.028 0.000 0.828 475 R N 2.527 123.066 120.500 0.065 0.000 2.154 475 R HA -0.181 4.170 4.340 0.018 0.000 0.248 475 R C 1.335 177.679 176.300 0.073 0.000 1.155 475 R CA 1.872 58.029 56.100 0.094 0.000 0.979 475 R CB -0.515 29.835 30.300 0.083 0.000 0.869 475 R HN 0.660 nan 8.270 nan 0.000 0.452 476 D N -0.058 120.370 120.400 0.046 0.000 2.371 476 D HA -0.121 4.530 4.640 0.018 0.000 0.221 476 D C 1.048 177.362 176.300 0.024 0.000 0.986 476 D CA 0.485 54.505 54.000 0.032 0.000 0.899 476 D CB -0.021 40.792 40.800 0.023 0.000 0.902 476 D HN 0.061 nan 8.370 nan 0.000 0.530 477 R N -0.023 120.494 120.500 0.028 0.000 2.359 477 R HA 0.258 4.609 4.340 0.018 0.000 0.231 477 R C -0.059 176.248 176.300 0.012 0.000 0.913 477 R CA -0.349 55.762 56.100 0.018 0.000 1.075 477 R CB -0.084 30.228 30.300 0.021 0.000 1.087 477 R HN 0.201 nan 8.270 nan 0.000 0.515 478 L N 0.454 121.686 121.223 0.015 0.000 2.356 478 L HA 0.374 4.725 4.340 0.018 0.000 0.277 478 L C -0.902 175.953 176.870 -0.025 0.000 0.996 478 L CA -0.741 54.094 54.840 -0.009 0.000 0.822 478 L CB 2.249 44.308 42.059 -0.001 0.000 1.256 478 L HN -0.278 nan 8.230 nan 0.000 0.413 479 V N 6.390 126.276 119.914 -0.046 0.000 2.311 479 V HA 0.345 4.476 4.120 0.018 0.000 0.275 479 V C 0.215 176.259 176.094 -0.083 0.000 1.022 479 V CA -0.629 61.641 62.300 -0.050 0.000 0.830 479 V CB 1.048 32.845 31.823 -0.042 0.000 1.012 479 V HN 0.556 nan 8.190 nan 0.000 0.452 480 L N 4.647 125.815 121.223 -0.092 0.000 2.410 480 L HA 0.499 4.850 4.340 0.018 0.000 0.273 480 L C 1.155 177.968 176.870 -0.096 0.000 1.152 480 L CA 0.455 55.220 54.840 -0.124 0.000 0.855 480 L CB 0.408 42.385 42.059 -0.137 0.000 1.129 480 L HN 0.728 nan 8.230 nan 0.000 0.463 481 G N 2.787 111.520 108.800 -0.111 0.000 3.039 481 G HA2 0.382 4.353 3.960 0.018 0.000 0.159 481 G HA3 0.382 4.353 3.960 0.018 0.000 0.159 481 G C -0.732 174.122 174.900 -0.076 0.000 1.284 481 G CA -0.660 44.385 45.100 -0.092 0.000 0.996 481 G HN 0.648 nan 8.290 nan 0.000 0.592 482 K N 0.266 120.626 120.400 -0.067 0.000 2.168 482 K HA 0.459 4.790 4.320 0.018 0.000 0.258 482 K C -2.668 173.908 176.600 -0.040 0.000 1.010 482 K CA -1.045 55.217 56.287 -0.042 0.000 0.929 482 K CB 0.987 33.471 32.500 -0.026 0.000 0.998 482 K HN 0.045 nan 8.250 nan 0.000 0.479 483 P HA -0.007 nan 4.420 nan 0.000 0.271 483 P C -0.295 177.011 177.300 0.010 0.000 1.233 483 P CA -0.142 62.955 63.100 -0.005 0.000 0.789 483 P CB 0.375 32.081 31.700 0.009 0.000 0.951 484 L N -1.088 120.150 121.223 0.025 0.000 3.927 484 L HA 0.251 4.601 4.340 0.018 0.000 0.374 484 L C 1.307 178.225 176.870 0.080 0.000 1.168 484 L CA 0.038 54.908 54.840 0.051 0.000 1.318 484 L CB 0.184 42.269 42.059 0.044 0.000 1.640 484 L HN 0.476 nan 8.230 nan 0.000 0.634 485 G N -0.630 108.218 108.800 0.080 0.000 3.086 485 G HA2 0.220 4.191 3.960 0.018 0.000 0.159 485 G HA3 0.220 4.191 3.960 0.018 0.000 0.159 485 G C -0.003 174.968 174.900 0.119 0.000 1.654 485 G CA 0.072 45.249 45.100 0.129 0.000 1.078 485 G HN 0.227 nan 8.290 nan 0.000 0.558 486 E N -1.363 118.892 120.200 0.091 0.000 2.442 486 E HA -0.126 4.235 4.350 0.018 0.000 0.256 486 E C 0.390 177.020 176.600 0.050 0.000 1.095 486 E CA 1.041 57.476 56.400 0.058 0.000 0.747 486 E CB -1.903 27.826 29.700 0.048 0.000 1.310 486 E HN 1.097 nan 8.360 nan 0.000 0.396 487 G N -1.179 107.650 108.800 0.048 0.000 4.677 487 G HA2 0.557 4.528 3.960 0.018 0.000 0.225 487 G HA3 0.557 4.528 3.960 0.018 0.000 0.225 487 G C 0.729 175.485 174.900 -0.240 0.000 0.876 487 G CA 0.730 45.802 45.100 -0.046 0.000 0.652 487 G HN 0.869 nan 8.290 nan 0.000 0.481 488 A N -0.297 122.426 122.820 -0.162 0.000 4.395 488 A HA -0.317 4.014 4.320 0.018 0.000 0.264 488 A C 1.344 178.827 177.584 -0.168 0.000 0.822 488 A CA 2.161 54.075 52.037 -0.205 0.000 1.118 488 A CB -1.951 16.860 19.000 -0.315 0.000 1.060 488 A HN 1.023 nan 8.150 nan 0.000 0.780 489 F N 0.259 120.202 119.950 -0.012 0.000 2.811 489 F HA 0.418 4.953 4.527 0.014 0.000 0.301 489 F C 1.918 177.707 175.800 -0.018 0.000 1.151 489 F CA 1.351 59.340 58.000 -0.018 0.000 1.412 489 F CB -0.463 38.532 39.000 -0.008 0.000 1.113 489 F HN 1.264 nan 8.300 nan 0.000 0.579 490 G N 0.659 109.538 108.800 0.132 0.000 2.741 490 G HA2 -0.239 3.732 3.960 0.018 0.000 0.222 490 G HA3 -0.239 3.732 3.960 0.018 0.000 0.222 490 G C -0.322 174.629 174.900 0.086 0.000 1.364 490 G CA -0.454 44.694 45.100 0.080 0.000 0.866 490 G HN 0.461 nan 8.290 nan 0.000 0.555 491 Q N -0.803 119.032 119.800 0.058 0.000 2.389 491 Q HA 0.592 4.943 4.340 0.018 0.000 0.244 491 Q C -0.326 175.696 176.000 0.036 0.000 1.056 491 Q CA -0.795 55.037 55.803 0.048 0.000 0.908 491 Q CB 1.395 30.155 28.738 0.038 0.000 1.273 491 Q HN 0.600 nan 8.270 nan 0.000 0.471 492 V N 3.856 123.791 119.914 0.034 0.000 2.459 492 V HA 0.536 4.667 4.120 0.018 0.000 0.295 492 V C 0.125 176.207 176.094 -0.021 0.000 1.029 492 V CA -0.834 61.466 62.300 0.000 0.000 0.874 492 V CB 1.583 33.403 31.823 -0.004 0.000 0.985 492 V HN 0.719 nan 8.190 nan 0.000 0.438 493 V N 3.122 122.998 119.914 -0.063 0.000 2.960 493 V HA 0.767 4.897 4.120 0.018 0.000 0.315 493 V C -0.607 175.412 176.094 -0.126 0.000 1.087 493 V CA -1.072 61.178 62.300 -0.084 0.000 0.982 493 V CB 1.883 33.645 31.823 -0.101 0.000 1.039 493 V HN 0.693 nan 8.190 nan 0.000 0.437 494 L N 3.046 124.179 121.223 -0.150 0.000 2.395 494 L HA 0.893 5.244 4.340 0.018 0.000 0.269 494 L C 0.194 176.925 176.870 -0.231 0.000 1.133 494 L CA 0.885 55.568 54.840 -0.261 0.000 0.812 494 L CB 0.636 42.500 42.059 -0.324 0.000 1.125 494 L HN 1.377 nan 8.230 nan 0.000 0.452 495 A N 3.757 126.425 122.820 -0.253 0.000 2.588 495 A HA 0.745 5.076 4.320 0.018 0.000 0.290 495 A C -1.363 176.121 177.584 -0.166 0.000 1.136 495 A CA -0.699 51.226 52.037 -0.186 0.000 0.681 495 A CB 1.074 19.970 19.000 -0.173 0.000 1.282 495 A HN 0.694 nan 8.150 nan 0.000 0.421 496 E N 0.050 120.182 120.200 -0.115 0.000 2.191 496 E HA 0.565 4.926 4.350 0.018 0.000 0.263 496 E C -0.673 175.895 176.600 -0.053 0.000 0.881 496 E CA -0.664 55.688 56.400 -0.081 0.000 0.757 496 E CB 2.104 31.764 29.700 -0.066 0.000 1.147 496 E HN 0.848 nan 8.360 nan 0.000 0.414 497 A N 4.440 127.239 122.820 -0.036 0.000 2.271 497 A HA 0.521 4.851 4.320 0.018 0.000 0.317 497 A C -0.353 177.226 177.584 -0.007 0.000 1.245 497 A CA -0.558 51.470 52.037 -0.015 0.000 0.857 497 A CB 0.262 19.261 19.000 -0.002 0.000 1.175 497 A HN 0.624 nan 8.150 nan 0.000 0.512 498 I N 1.971 122.539 120.570 -0.003 0.000 2.353 498 I HA 0.453 4.634 4.170 0.018 0.000 0.293 498 I C 1.292 177.411 176.117 0.003 0.000 0.992 498 I CA 0.135 61.434 61.300 -0.002 0.000 1.268 498 I CB 1.401 39.399 38.000 -0.002 0.000 1.387 498 I HN 0.992 nan 8.210 nan 0.000 0.478 499 G N 5.072 113.873 108.800 0.001 0.000 2.338 499 G HA2 -0.268 3.703 3.960 0.018 0.000 0.296 499 G HA3 -0.268 3.703 3.960 0.018 0.000 0.296 499 G C 0.591 175.493 174.900 0.003 0.000 1.040 499 G CA 0.045 45.145 45.100 0.000 0.000 1.004 499 G HN 0.595 nan 8.290 nan 0.000 0.509 500 L N 0.095 121.322 121.223 0.007 0.000 2.083 500 L HA 0.163 4.514 4.340 0.018 0.000 0.209 500 L C 1.398 178.268 176.870 0.001 0.000 1.083 500 L CA 2.201 57.049 54.840 0.013 0.000 0.752 500 L CB -0.202 41.870 42.059 0.022 0.000 0.899 500 L HN 0.488 nan 8.230 nan 0.000 0.433 501 D N -1.574 118.823 120.400 -0.005 0.000 2.193 501 D HA 0.112 4.762 4.640 0.018 0.000 0.249 501 D C 0.975 177.263 176.300 -0.020 0.000 1.034 501 D CA -0.064 53.925 54.000 -0.018 0.000 0.902 501 D CB 1.229 42.020 40.800 -0.015 0.000 1.182 501 D HN -0.015 nan 8.370 nan 0.000 0.436 502 K N 1.222 121.604 120.400 -0.030 0.000 2.147 502 K HA -0.073 4.258 4.320 0.018 0.000 0.205 502 K C 0.473 177.061 176.600 -0.021 0.000 1.049 502 K CA 0.917 57.188 56.287 -0.028 0.000 0.936 502 K CB 0.217 32.695 32.500 -0.037 0.000 0.722 502 K HN 0.468 nan 8.250 nan 0.000 0.446 503 D N 0.633 121.021 120.400 -0.021 0.000 2.339 503 D HA 0.007 4.657 4.640 0.018 0.000 0.217 503 D C -0.065 176.228 176.300 -0.012 0.000 1.050 503 D CA 0.647 54.637 54.000 -0.016 0.000 0.856 503 D CB 0.429 41.219 40.800 -0.017 0.000 0.922 503 D HN 0.130 nan 8.370 nan 0.000 0.518 504 K N 1.102 121.495 120.400 -0.011 0.000 3.206 504 K HA 0.161 4.492 4.320 0.018 0.000 0.180 504 K C -1.954 174.643 176.600 -0.006 0.000 1.088 504 K CA -0.992 55.291 56.287 -0.007 0.000 0.872 504 K CB 1.944 34.441 32.500 -0.006 0.000 0.976 504 K HN -0.096 nan 8.250 nan 0.000 0.564 505 P HA -0.138 nan 4.420 nan 0.000 0.221 505 P C 0.025 177.323 177.300 -0.003 0.000 1.150 505 P CA 1.098 64.195 63.100 -0.005 0.000 0.800 505 P CB 0.303 32.000 31.700 -0.006 0.000 0.787 506 N N -0.482 118.216 118.700 -0.003 0.000 2.268 506 N HA 0.079 4.829 4.740 0.018 0.000 0.204 506 N C 0.460 175.968 175.510 -0.002 0.000 1.124 506 N CA 0.124 53.172 53.050 -0.003 0.000 0.838 506 N CB 0.356 38.842 38.487 -0.003 0.000 0.994 506 N HN 0.132 nan 8.380 nan 0.000 0.489 507 R N 1.087 121.586 120.500 -0.002 0.000 2.514 507 R HA 0.349 4.699 4.340 0.018 0.000 0.301 507 R C -0.388 175.911 176.300 -0.001 0.000 0.962 507 R CA -0.606 55.493 56.100 -0.001 0.000 0.882 507 R CB 2.348 32.648 30.300 -0.000 0.000 1.143 507 R HN -0.103 nan 8.270 nan 0.000 0.452 508 V N -0.035 119.878 119.914 -0.002 0.000 2.532 508 V HA 0.678 4.809 4.120 0.018 0.000 0.295 508 V C -0.204 175.889 176.094 -0.002 0.000 1.041 508 V CA -0.339 61.958 62.300 -0.005 0.000 0.926 508 V CB 1.871 33.687 31.823 -0.011 0.000 0.992 508 V HN 0.667 nan 8.190 nan 0.000 0.457 509 T N 4.408 118.960 114.554 -0.003 0.000 2.824 509 T HA 0.457 4.817 4.350 0.018 0.000 0.282 509 T C -0.374 174.320 174.700 -0.009 0.000 0.993 509 T CA -0.692 61.412 62.100 0.007 0.000 0.967 509 T CB 1.356 70.235 68.868 0.017 0.000 0.960 509 T HN 0.813 nan 8.240 nan 0.000 0.441 510 K N 2.272 122.671 120.400 -0.002 0.000 2.322 510 K HA 0.557 4.888 4.320 0.018 0.000 0.283 510 K C 0.053 176.633 176.600 -0.033 0.000 1.042 510 K CA -0.483 55.761 56.287 -0.072 0.000 0.958 510 K CB 0.736 33.191 32.500 -0.076 0.000 0.984 510 K HN 0.503 nan 8.250 nan 0.000 0.473 511 V N -1.523 118.319 119.914 -0.120 0.000 3.181 511 V HA 0.843 4.973 4.120 0.018 0.000 0.308 511 V C -1.143 174.888 176.094 -0.105 0.000 1.214 511 V CA -1.283 60.997 62.300 -0.033 0.000 1.053 511 V CB 1.782 33.596 31.823 -0.016 0.000 1.069 511 V HN 0.754 nan 8.190 nan 0.000 0.441 512 A N 0.837 123.648 122.820 -0.016 0.000 2.324 512 A HA 0.905 5.236 4.320 0.018 0.000 0.330 512 A C -0.747 176.797 177.584 -0.065 0.000 1.165 512 A CA -0.722 51.290 52.037 -0.042 0.000 0.813 512 A CB 1.612 20.626 19.000 0.022 0.000 1.197 512 A HN 1.480 nan 8.150 nan 0.000 0.484 513 V N 3.207 123.062 119.914 -0.099 0.000 2.483 513 V HA 0.315 4.445 4.120 0.018 0.000 0.297 513 V C -0.209 175.838 176.094 -0.078 0.000 1.027 513 V CA -0.697 61.536 62.300 -0.112 0.000 0.855 513 V CB 1.570 33.253 31.823 -0.234 0.000 0.995 513 V HN 0.915 nan 8.190 nan 0.000 0.424 514 K N 6.467 126.852 120.400 -0.025 0.000 2.130 514 K HA 0.859 5.189 4.320 0.018 0.000 0.268 514 K C -0.378 176.269 176.600 0.079 0.000 0.983 514 K CA -0.430 55.864 56.287 0.011 0.000 0.893 514 K CB 1.756 34.258 32.500 0.003 0.000 1.066 514 K HN 0.821 nan 8.250 nan 0.000 0.450 515 M N 0.024 119.680 119.600 0.092 0.000 2.924 515 M HA 0.450 4.941 4.480 0.018 0.000 0.271 515 M C -1.631 174.722 176.300 0.088 0.000 1.280 515 M CA -1.122 54.273 55.300 0.157 0.000 0.813 515 M CB 1.004 33.782 32.600 0.297 0.000 1.658 515 M HN 0.289 nan 8.290 nan 0.000 0.467 516 L N 1.492 122.760 121.223 0.076 0.000 2.379 516 L HA 0.579 4.929 4.340 0.018 0.000 0.269 516 L C 0.146 177.042 176.870 0.043 0.000 1.084 516 L CA -0.747 54.118 54.840 0.042 0.000 0.802 516 L CB 1.296 43.367 42.059 0.019 0.000 1.175 516 L HN 0.714 nan 8.230 nan 0.000 0.448 517 K N 0.564 120.982 120.400 0.029 0.000 2.140 517 K HA 0.311 4.641 4.320 0.018 0.000 0.237 517 K C 1.205 177.817 176.600 0.021 0.000 1.045 517 K CA 0.539 56.843 56.287 0.027 0.000 0.896 517 K CB 0.924 33.437 32.500 0.021 0.000 1.122 517 K HN 0.764 nan 8.250 nan 0.000 0.503 518 S N 0.571 116.282 115.700 0.018 0.000 2.354 518 S HA -0.157 4.324 4.470 0.018 0.000 0.219 518 S C 1.094 175.699 174.600 0.008 0.000 1.035 518 S CA 2.163 60.372 58.200 0.014 0.000 1.037 518 S CB -1.087 62.120 63.200 0.013 0.000 0.956 518 S HN 0.791 nan 8.310 nan 0.000 0.428 519 D N 0.862 121.266 120.400 0.007 0.000 2.522 519 D HA 0.678 5.329 4.640 0.018 0.000 0.218 519 D C -0.346 175.955 176.300 0.003 0.000 1.149 519 D CA 0.070 54.072 54.000 0.004 0.000 0.981 519 D CB -0.102 40.700 40.800 0.003 0.000 1.041 519 D HN 0.815 nan 8.370 nan 0.000 0.518 520 A N 1.847 124.668 122.820 0.002 0.000 2.291 520 A HA 0.721 5.052 4.320 0.018 0.000 0.311 520 A C 0.889 178.471 177.584 -0.004 0.000 1.224 520 A CA -0.147 51.890 52.037 -0.000 0.000 0.821 520 A CB 0.624 19.625 19.000 0.002 0.000 1.172 520 A HN 0.757 nan 8.150 nan 0.000 0.494 521 T N -0.390 114.161 114.554 -0.005 0.000 2.748 521 T HA 0.426 4.786 4.350 0.018 0.000 0.304 521 T C 1.245 175.939 174.700 -0.010 0.000 1.041 521 T CA 0.663 62.759 62.100 -0.007 0.000 1.033 521 T CB 0.541 69.405 68.868 -0.007 0.000 0.995 521 T HN 1.033 nan 8.240 nan 0.000 0.536 522 E N 0.159 120.352 120.200 -0.011 0.000 2.333 522 E HA -0.069 4.291 4.350 0.018 0.000 0.198 522 E C 1.932 178.523 176.600 -0.014 0.000 1.007 522 E CA 1.587 57.979 56.400 -0.013 0.000 0.845 522 E CB -0.627 29.065 29.700 -0.012 0.000 0.766 522 E HN 0.750 nan 8.360 nan 0.000 0.507 523 K N 0.918 121.310 120.400 -0.014 0.000 2.076 523 K HA -0.029 4.301 4.320 0.018 0.000 0.204 523 K C 1.618 178.207 176.600 -0.018 0.000 1.051 523 K CA 1.459 57.736 56.287 -0.016 0.000 0.949 523 K CB -0.297 32.194 32.500 -0.016 0.000 0.726 523 K HN 0.371 nan 8.250 nan 0.000 0.443 524 D N 0.157 120.548 120.400 -0.014 0.000 2.182 524 D HA -0.166 4.484 4.640 0.018 0.000 0.201 524 D C 1.564 177.855 176.300 -0.015 0.000 0.986 524 D CA 1.105 55.097 54.000 -0.013 0.000 0.847 524 D CB -0.086 40.709 40.800 -0.008 0.000 0.942 524 D HN 0.161 nan 8.370 nan 0.000 0.467 525 L N 0.139 121.353 121.223 -0.015 0.000 2.156 525 L HA -0.051 4.299 4.340 0.018 0.000 0.208 525 L C 1.894 178.751 176.870 -0.022 0.000 1.095 525 L CA 1.438 56.267 54.840 -0.018 0.000 0.770 525 L CB -0.469 41.579 42.059 -0.019 0.000 0.914 525 L HN -0.130 nan 8.230 nan 0.000 0.439 526 S N 0.003 115.689 115.700 -0.023 0.000 2.348 526 S HA -0.182 4.299 4.470 0.018 0.000 0.221 526 S C 1.576 176.157 174.600 -0.031 0.000 1.033 526 S CA 1.482 59.667 58.200 -0.026 0.000 1.010 526 S CB -0.533 62.652 63.200 -0.025 0.000 0.891 526 S HN 0.557 nan 8.310 nan 0.000 0.442 527 D N 1.251 121.632 120.400 -0.033 0.000 2.117 527 D HA -0.076 4.574 4.640 0.018 0.000 0.197 527 D C 1.940 178.214 176.300 -0.044 0.000 0.987 527 D CA 0.656 54.632 54.000 -0.040 0.000 0.829 527 D CB -0.441 40.336 40.800 -0.039 0.000 0.961 527 D HN 0.207 nan 8.370 nan 0.000 0.460 528 L N 1.258 122.459 121.223 -0.036 0.000 2.046 528 L HA -0.110 4.240 4.340 0.018 0.000 0.208 528 L C 2.188 179.030 176.870 -0.047 0.000 1.077 528 L CA 1.297 56.114 54.840 -0.037 0.000 0.747 528 L CB -0.547 41.500 42.059 -0.020 0.000 0.896 528 L HN -0.017 nan 8.230 nan 0.000 0.432 529 I N -0.726 119.819 120.570 -0.041 0.000 2.226 529 I HA -0.282 3.898 4.170 0.018 0.000 0.245 529 I C 2.582 178.666 176.117 -0.055 0.000 1.100 529 I CA 1.363 62.636 61.300 -0.044 0.000 1.374 529 I CB -0.730 37.249 38.000 -0.034 0.000 1.057 529 I HN 0.457 nan 8.210 nan 0.000 0.413 530 S N 0.475 116.144 115.700 -0.052 0.000 2.368 530 S HA -0.263 4.217 4.470 0.018 0.000 0.225 530 S C 1.940 176.496 174.600 -0.074 0.000 1.030 530 S CA 1.403 59.570 58.200 -0.055 0.000 0.999 530 S CB -0.566 62.605 63.200 -0.049 0.000 0.844 530 S HN 0.538 nan 8.310 nan 0.000 0.459 531 E N 0.856 121.004 120.200 -0.087 0.000 2.085 531 E HA -0.229 4.131 4.350 0.018 0.000 0.194 531 E C 2.134 178.650 176.600 -0.140 0.000 0.994 531 E CA 1.432 57.758 56.400 -0.123 0.000 0.801 531 E CB -0.279 29.342 29.700 -0.132 0.000 0.743 531 E HN 0.716 nan 8.360 nan 0.000 0.453 532 M N 0.411 119.935 119.600 -0.127 0.000 2.117 532 M HA -0.171 4.319 4.480 0.018 0.000 0.262 532 M C 1.741 177.937 176.300 -0.173 0.000 1.065 532 M CA 1.524 56.727 55.300 -0.161 0.000 1.114 532 M CB 0.055 32.574 32.600 -0.135 0.000 1.361 532 M HN -0.007 nan 8.290 nan 0.000 0.408 533 E N 0.405 120.535 120.200 -0.117 0.000 2.051 533 E HA -0.251 4.110 4.350 0.018 0.000 0.192 533 E C 1.863 178.421 176.600 -0.070 0.000 0.991 533 E CA 1.746 58.092 56.400 -0.089 0.000 0.799 533 E CB -0.754 28.915 29.700 -0.051 0.000 0.748 533 E HN 0.604 nan 8.360 nan 0.000 0.449 534 M N 0.309 119.874 119.600 -0.058 0.000 2.073 534 M HA -0.186 4.304 4.480 0.018 0.000 0.258 534 M C 2.224 178.536 176.300 0.020 0.000 1.070 534 M CA 1.641 56.931 55.300 -0.016 0.000 1.103 534 M CB -0.229 32.354 32.600 -0.027 0.000 1.321 534 M HN 0.028 nan 8.290 nan 0.000 0.405 535 M N -0.579 119.004 119.600 -0.027 0.000 2.149 535 M HA -0.244 4.247 4.480 0.018 0.000 0.261 535 M C 2.119 178.395 176.300 -0.040 0.000 1.064 535 M CA 1.770 57.086 55.300 0.027 0.000 1.102 535 M CB -0.537 32.004 32.600 -0.099 0.000 1.369 535 M HN 0.264 nan 8.290 nan 0.000 0.408 536 K N -0.190 120.111 120.400 -0.166 0.000 2.057 536 K HA -0.107 4.224 4.320 0.018 0.000 0.207 536 K C 2.031 178.654 176.600 0.039 0.000 1.049 536 K CA 1.166 57.363 56.287 -0.150 0.000 0.931 536 K CB -0.049 32.334 32.500 -0.196 0.000 0.714 536 K HN 0.282 nan 8.250 nan 0.000 0.440 537 M N 0.458 120.078 119.600 0.034 0.000 2.099 537 M HA -0.121 4.370 4.480 0.018 0.000 0.262 537 M C 2.291 178.636 176.300 0.076 0.000 1.067 537 M CA 1.531 56.866 55.300 0.058 0.000 1.124 537 M CB -0.802 31.820 32.600 0.037 0.000 1.353 537 M HN 0.122 nan 8.290 nan 0.000 0.410 538 I N -0.109 120.514 120.570 0.089 0.000 2.264 538 I HA -0.156 4.025 4.170 0.018 0.000 0.248 538 I C 1.318 177.538 176.117 0.172 0.000 1.111 538 I CA 1.025 62.379 61.300 0.091 0.000 1.382 538 I CB -0.669 37.408 38.000 0.128 0.000 1.060 538 I HN 0.502 nan 8.210 nan 0.000 0.418 539 G N 0.775 109.698 108.800 0.205 0.000 2.757 539 G HA2 -0.193 3.778 3.960 0.018 0.000 0.638 539 G HA3 -0.193 3.778 3.960 0.018 0.000 0.638 539 G C -0.508 174.545 174.900 0.254 0.000 1.344 539 G CA -0.766 44.488 45.100 0.257 0.000 0.855 539 G HN 0.179 nan 8.290 nan 0.000 0.537 540 K N 0.333 120.834 120.400 0.168 0.000 2.118 540 K HA 0.588 4.918 4.320 0.018 0.000 0.267 540 K C -0.169 176.305 176.600 -0.209 0.000 0.991 540 K CA -0.709 55.599 56.287 0.036 0.000 0.916 540 K CB 1.450 33.984 32.500 0.056 0.000 1.041 540 K HN 0.695 nan 8.250 nan 0.000 0.455 541 H N 1.552 120.401 119.070 -0.369 0.000 3.085 541 H HA 0.052 4.618 4.556 0.017 0.000 0.356 541 H C 0.004 175.163 175.328 -0.282 0.000 1.178 541 H CA -0.383 55.337 56.048 -0.547 0.000 1.214 541 H CB 1.902 31.026 29.762 -1.063 0.000 1.881 541 H HN 0.600 nan 8.280 nan 0.000 0.538 542 K N 2.505 122.499 120.400 -0.678 0.000 2.113 542 K HA -0.140 4.191 4.320 0.018 0.000 0.208 542 K C 0.156 176.698 176.600 -0.098 0.000 1.047 542 K CA 1.959 58.047 56.287 -0.332 0.000 0.928 542 K CB 0.087 32.365 32.500 -0.369 0.000 0.716 542 K HN 0.489 nan 8.250 nan 0.000 0.446 543 N N 0.589 119.366 118.700 0.128 0.000 2.320 543 N HA 0.182 4.932 4.740 0.018 0.000 0.237 543 N C -0.709 174.835 175.510 0.057 0.000 1.129 543 N CA -0.162 52.950 53.050 0.104 0.000 0.854 543 N CB 0.358 38.897 38.487 0.087 0.000 1.083 543 N HN 0.250 nan 8.380 nan 0.000 0.504 544 I N -3.785 116.815 120.570 0.049 0.000 2.828 544 I HA 0.501 4.682 4.170 0.018 0.000 0.302 544 I C -0.649 175.556 176.117 0.147 0.000 1.101 544 I CA -1.219 60.111 61.300 0.050 0.000 1.031 544 I CB 1.586 39.473 38.000 -0.188 0.000 1.231 544 I HN -0.271 nan 8.210 nan 0.000 0.427 545 I N 4.244 124.985 120.570 0.286 0.000 2.581 545 I HA 0.117 4.298 4.170 0.018 0.000 0.285 545 I C 0.137 176.404 176.117 0.251 0.000 1.129 545 I CA 0.450 61.868 61.300 0.196 0.000 1.397 545 I CB -0.574 37.502 38.000 0.127 0.000 1.399 545 I HN 0.647 nan 8.210 nan 0.000 0.537 546 N N 5.513 124.302 118.700 0.148 0.000 2.495 546 N HA 0.294 5.045 4.740 0.018 0.000 0.280 546 N C -0.443 175.129 175.510 0.105 0.000 1.168 546 N CA -0.701 52.439 53.050 0.150 0.000 0.978 546 N CB 2.067 40.625 38.487 0.117 0.000 1.191 546 N HN 0.333 nan 8.380 nan 0.000 0.497 547 L N 1.645 122.913 121.223 0.075 0.000 2.331 547 L HA 0.241 4.591 4.340 0.018 0.000 0.278 547 L C 0.552 177.532 176.870 0.182 0.000 1.106 547 L CA 0.322 55.147 54.840 -0.025 0.000 0.824 547 L CB 0.284 42.124 42.059 -0.366 0.000 1.142 547 L HN 0.537 nan 8.230 nan 0.000 0.443 548 L N 4.365 125.711 121.223 0.205 0.000 2.642 548 L HA 0.571 4.922 4.340 0.018 0.000 0.233 548 L C 0.899 178.013 176.870 0.407 0.000 1.077 548 L CA 0.337 55.359 54.840 0.304 0.000 0.879 548 L CB 0.035 42.190 42.059 0.160 0.000 1.151 548 L HN 0.816 nan 8.230 nan 0.000 0.495 549 G N -0.102 108.914 108.800 0.359 0.000 2.321 549 G HA2 0.614 4.584 3.960 0.018 0.000 0.296 549 G HA3 0.614 4.584 3.960 0.018 0.000 0.296 549 G C -2.207 172.825 174.900 0.220 0.000 1.287 549 G CA 0.099 45.423 45.100 0.373 0.000 0.846 549 G HN 0.120 nan 8.290 nan 0.000 0.508 550 A N -1.719 121.225 122.820 0.206 0.000 2.594 550 A HA 0.622 4.953 4.320 0.018 0.000 0.296 550 A C -1.123 176.542 177.584 0.136 0.000 1.061 550 A CA -0.200 51.924 52.037 0.145 0.000 0.689 550 A CB 1.071 20.133 19.000 0.103 0.000 1.280 550 A HN 1.705 nan 8.150 nan 0.000 0.406 551 C N 2.367 121.748 119.300 0.135 0.000 2.258 551 C HA 0.602 5.072 4.460 0.018 0.000 0.321 551 C C 1.535 176.528 174.990 0.005 0.000 1.168 551 C CA 0.335 59.409 59.018 0.094 0.000 1.531 551 C CB -0.395 27.450 27.740 0.175 0.000 2.095 551 C HN 0.969 nan 8.230 nan 0.000 0.449 552 T N -1.441 113.115 114.554 0.003 0.000 3.003 552 T HA 0.148 4.509 4.350 0.018 0.000 0.261 552 T C 0.289 174.967 174.700 -0.036 0.000 1.003 552 T CA 0.178 62.263 62.100 -0.025 0.000 0.917 552 T CB 0.229 69.099 68.868 0.002 0.000 1.084 552 T HN 0.547 nan 8.240 nan 0.000 0.522 553 Q N 1.812 121.597 119.800 -0.025 0.000 2.282 553 Q HA 0.376 4.727 4.340 0.018 0.000 0.260 553 Q C -0.885 175.092 176.000 -0.037 0.000 0.964 553 Q CA -0.199 55.589 55.803 -0.024 0.000 0.880 553 Q CB 1.439 30.174 28.738 -0.005 0.000 1.286 553 Q HN 0.277 nan 8.270 nan 0.000 0.445 554 D N 1.213 121.590 120.400 -0.039 0.000 2.812 554 D HA -0.098 4.553 4.640 0.018 0.000 0.237 554 D C 0.138 176.401 176.300 -0.062 0.000 1.162 554 D CA 1.895 55.871 54.000 -0.040 0.000 0.740 554 D CB -0.943 39.844 40.800 -0.022 0.000 1.000 554 D HN 0.931 nan 8.370 nan 0.000 0.416 555 G N -1.322 107.422 108.800 -0.094 0.000 2.368 555 G HA2 0.355 4.326 3.960 0.018 0.000 0.302 555 G HA3 0.355 4.326 3.960 0.018 0.000 0.302 555 G C -2.867 171.897 174.900 -0.227 0.000 1.329 555 G CA -0.950 44.063 45.100 -0.143 0.000 0.935 555 G HN 0.109 nan 8.290 nan 0.000 0.590 556 P HA 0.433 nan 4.420 nan 0.000 0.270 556 P C -0.131 176.829 177.300 -0.565 0.000 1.223 556 P CA -0.552 62.319 63.100 -0.381 0.000 0.785 556 P CB 0.569 32.055 31.700 -0.356 0.000 0.923 557 L N 3.275 124.307 121.223 -0.317 0.000 2.360 557 L HA 0.225 4.576 4.340 0.018 0.000 0.276 557 L C -1.234 175.581 176.870 -0.092 0.000 1.121 557 L CA -0.041 54.679 54.840 -0.200 0.000 0.845 557 L CB -0.879 41.136 42.059 -0.073 0.000 1.143 557 L HN 0.303 nan 8.230 nan 0.000 0.452 558 Y N 4.590 124.887 120.300 -0.005 0.000 2.326 558 Y HA 0.507 5.067 4.550 0.016 0.000 0.329 558 Y C -0.437 175.458 175.900 -0.009 0.000 0.973 558 Y CA -1.441 56.656 58.100 -0.006 0.000 1.162 558 Y CB 1.970 40.430 38.460 -0.001 0.000 1.147 558 Y HN 0.234 nan 8.280 nan 0.000 0.456 559 V N 5.950 125.948 119.914 0.139 0.000 2.350 559 V HA 0.313 4.444 4.120 0.018 0.000 0.276 559 V C 0.018 176.128 176.094 0.027 0.000 1.028 559 V CA -0.589 61.739 62.300 0.047 0.000 0.860 559 V CB 0.980 32.798 31.823 -0.009 0.000 0.990 559 V HN 0.596 nan 8.190 nan 0.000 0.453 560 I N 6.589 127.181 120.570 0.037 0.000 2.304 560 I HA 0.537 4.717 4.170 0.018 0.000 0.291 560 I C 0.015 176.147 176.117 0.026 0.000 1.018 560 I CA -0.461 60.856 61.300 0.028 0.000 1.260 560 I CB 1.368 39.402 38.000 0.057 0.000 1.390 560 I HN 0.532 nan 8.210 nan 0.000 0.475 561 V N 1.716 121.635 119.914 0.008 0.000 3.126 561 V HA 0.520 4.651 4.120 0.018 0.000 0.314 561 V C -0.137 175.980 176.094 0.038 0.000 1.138 561 V CA -1.051 61.258 62.300 0.015 0.000 1.034 561 V CB 1.720 33.528 31.823 -0.024 0.000 1.075 561 V HN 0.671 nan 8.190 nan 0.000 0.442 562 E N 1.038 121.269 120.200 0.051 0.000 2.502 562 E HA 0.093 4.453 4.350 0.018 0.000 0.261 562 E C -1.407 175.244 176.600 0.085 0.000 0.974 562 E CA 0.345 56.784 56.400 0.065 0.000 0.936 562 E CB 0.440 30.168 29.700 0.047 0.000 0.926 562 E HN 0.693 nan 8.360 nan 0.000 0.459 563 Y N 1.840 122.117 120.300 -0.040 0.000 2.323 563 Y HA 0.447 5.007 4.550 0.016 0.000 0.331 563 Y C -0.793 175.077 175.900 -0.050 0.000 1.092 563 Y CA -1.225 56.842 58.100 -0.054 0.000 1.150 563 Y CB 1.126 39.560 38.460 -0.044 0.000 1.200 563 Y HN 0.420 nan 8.280 nan 0.000 0.472 564 A N 4.287 126.763 122.820 -0.573 0.000 2.328 564 A HA 0.404 4.735 4.320 0.018 0.000 0.318 564 A C 0.718 177.792 177.584 -0.850 0.000 1.347 564 A CA -0.044 51.662 52.037 -0.552 0.000 0.842 564 A CB -0.163 18.665 19.000 -0.287 0.000 1.148 564 A HN 0.975 nan 8.150 nan 0.000 0.499 565 S N 2.079 117.214 115.700 -0.942 0.000 2.447 565 S HA -0.115 4.366 4.470 0.018 0.000 0.233 565 S C 1.017 175.483 174.600 -0.223 0.000 1.006 565 S CA 1.222 59.038 58.200 -0.640 0.000 0.957 565 S CB -0.270 62.760 63.200 -0.283 0.000 0.773 565 S HN 0.666 nan 8.310 nan 0.000 0.507 566 K N 1.645 121.941 120.400 -0.174 0.000 2.446 566 K HA 0.381 4.711 4.320 0.018 0.000 0.203 566 K C 1.130 177.733 176.600 0.005 0.000 1.027 566 K CA 0.183 56.456 56.287 -0.024 0.000 1.166 566 K CB 0.012 32.541 32.500 0.048 0.000 0.869 566 K HN 0.491 nan 8.250 nan 0.000 0.504 567 G N 2.642 111.406 108.800 -0.059 0.000 2.697 567 G HA2 -0.340 3.631 3.960 0.018 0.000 0.240 567 G HA3 -0.340 3.631 3.960 0.018 0.000 0.240 567 G C -0.420 174.483 174.900 0.005 0.000 1.346 567 G CA -0.207 44.888 45.100 -0.007 0.000 0.887 567 G HN 0.591 nan 8.290 nan 0.000 0.569 568 N N -0.661 118.080 118.700 0.068 0.000 2.444 568 N HA 0.381 5.132 4.740 0.018 0.000 0.255 568 N C 1.388 176.956 175.510 0.096 0.000 1.255 568 N CA 0.089 53.192 53.050 0.088 0.000 0.933 568 N CB 0.736 39.315 38.487 0.154 0.000 1.143 568 N HN 0.980 nan 8.380 nan 0.000 0.453 569 L N 0.271 121.539 121.223 0.075 0.000 2.079 569 L HA -0.103 4.247 4.340 0.018 0.000 0.210 569 L C 2.380 179.345 176.870 0.160 0.000 1.081 569 L CA 1.683 56.584 54.840 0.101 0.000 0.752 569 L CB -0.792 41.303 42.059 0.059 0.000 0.896 569 L HN 0.748 nan 8.230 nan 0.000 0.433 570 R N -0.007 120.572 120.500 0.132 0.000 2.083 570 R HA -0.192 4.158 4.340 0.018 0.000 0.237 570 R C 2.115 178.485 176.300 0.117 0.000 1.137 570 R CA 2.177 58.354 56.100 0.128 0.000 0.951 570 R CB -0.267 30.110 30.300 0.128 0.000 0.851 570 R HN 0.588 nan 8.270 nan 0.000 0.434 571 E N -0.981 119.292 120.200 0.122 0.000 2.072 571 E HA -0.224 4.136 4.350 0.018 0.000 0.191 571 E C 1.861 178.527 176.600 0.110 0.000 0.985 571 E CA 1.315 57.776 56.400 0.103 0.000 0.801 571 E CB -0.372 29.389 29.700 0.103 0.000 0.750 571 E HN 0.369 nan 8.360 nan 0.000 0.452 572 Y N 1.619 121.927 120.300 0.013 0.000 2.165 572 Y HA -0.235 4.327 4.550 0.020 0.000 0.286 572 Y C 1.892 177.788 175.900 -0.007 0.000 1.155 572 Y CA 1.496 59.596 58.100 -0.001 0.000 1.164 572 Y CB -0.114 38.342 38.460 -0.006 0.000 0.978 572 Y HN -0.051 nan 8.280 nan 0.000 0.513 573 L N -0.370 120.891 121.223 0.062 0.000 2.044 573 L HA -0.219 4.131 4.340 0.018 0.000 0.205 573 L C 2.538 179.366 176.870 -0.070 0.000 1.075 573 L CA 1.465 56.281 54.840 -0.040 0.000 0.747 573 L CB -0.679 41.397 42.059 0.028 0.000 0.903 573 L HN 0.261 nan 8.230 nan 0.000 0.435 574 Q N -0.031 119.758 119.800 -0.018 0.000 2.084 574 Q HA -0.190 4.161 4.340 0.018 0.000 0.202 574 Q C 2.280 178.252 176.000 -0.046 0.000 0.978 574 Q CA 1.639 57.431 55.803 -0.019 0.000 0.844 574 Q CB -0.256 28.492 28.738 0.016 0.000 0.898 574 Q HN 0.543 nan 8.270 nan 0.000 0.426 575 A N 0.717 123.500 122.820 -0.062 0.000 2.172 575 A HA -0.091 4.240 4.320 0.018 0.000 0.216 575 A C 1.472 178.984 177.584 -0.120 0.000 1.154 575 A CA 0.737 52.729 52.037 -0.075 0.000 0.701 575 A CB -0.038 18.923 19.000 -0.065 0.000 0.789 575 A HN 0.167 nan 8.150 nan 0.000 0.465 576 R N -0.701 119.699 120.500 -0.167 0.000 2.546 576 R HA 0.192 4.543 4.340 0.018 0.000 0.320 576 R C 0.001 176.230 176.300 -0.118 0.000 1.021 576 R CA -0.334 55.659 56.100 -0.178 0.000 1.088 576 R CB 0.397 30.515 30.300 -0.304 0.000 1.278 576 R HN 0.347 nan 8.270 nan 0.000 0.557 577 R N 2.080 122.528 120.500 -0.087 0.000 2.738 577 R HA 0.103 4.453 4.340 0.018 0.000 0.268 577 R C -2.071 174.198 176.300 -0.052 0.000 1.062 577 R CA -1.303 54.759 56.100 -0.063 0.000 1.158 577 R CB 0.041 30.313 30.300 -0.047 0.000 1.046 577 R HN -0.027 nan 8.270 nan 0.000 0.493 578 P HA 0.076 nan 4.420 nan 0.000 0.269 578 P C -2.457 174.825 177.300 -0.029 0.000 1.215 578 P CA -1.112 61.967 63.100 -0.035 0.000 0.780 578 P CB -0.230 31.451 31.700 -0.031 0.000 0.898 579 P HA -0.004 nan 4.420 nan 0.000 0.264 579 P C 0.556 177.846 177.300 -0.016 0.000 1.173 579 P CA 0.744 63.832 63.100 -0.020 0.000 0.761 579 P CB -0.005 31.684 31.700 -0.017 0.000 0.794 580 G N 2.680 111.472 108.800 -0.013 0.000 2.432 580 G HA2 0.436 4.407 3.960 0.018 0.000 0.257 580 G HA3 0.436 4.407 3.960 0.018 0.000 0.257 580 G C -0.811 174.084 174.900 -0.009 0.000 1.238 580 G CA -0.307 44.787 45.100 -0.010 0.000 0.838 580 G HN 0.307 nan 8.290 nan 0.000 0.547 590 N N 3.420 122.112 118.700 -0.013 0.000 2.648 590 N HA 0.632 5.383 4.740 0.018 0.000 0.261 590 N C -1.939 173.559 175.510 -0.019 0.000 1.138 590 N CA -0.903 52.138 53.050 -0.015 0.000 0.804 590 N CB 1.287 39.768 38.487 -0.011 0.000 1.237 590 N HN 0.818 nan 8.380 nan 0.000 0.532 591 P HA 0.430 nan 4.420 nan 0.000 0.272 591 P C 0.524 177.805 177.300 -0.033 0.000 1.230 591 P CA 0.297 63.375 63.100 -0.036 0.000 0.788 591 P CB 1.039 32.710 31.700 -0.049 0.000 0.949 592 E N -1.136 119.042 120.200 -0.036 0.000 2.489 592 E HA 0.360 4.721 4.350 0.018 0.000 0.204 592 E C 0.850 177.429 176.600 -0.034 0.000 1.006 592 E CA 0.715 57.098 56.400 -0.029 0.000 0.936 592 E CB 0.176 29.863 29.700 -0.021 0.000 1.002 592 E HN 0.902 nan 8.360 nan 0.000 0.488 593 E N -0.061 120.107 120.200 -0.053 0.000 2.343 593 E HA 0.652 5.013 4.350 0.018 0.000 0.278 593 E C -0.906 175.647 176.600 -0.080 0.000 0.910 593 E CA -0.718 55.646 56.400 -0.060 0.000 0.757 593 E CB 1.175 30.835 29.700 -0.067 0.000 1.218 593 E HN 0.298 nan 8.360 nan 0.000 0.435 594 Q N 0.171 119.933 119.800 -0.063 0.000 2.413 594 Q HA 0.707 5.058 4.340 0.018 0.000 0.276 594 Q C -0.773 175.194 176.000 -0.055 0.000 1.099 594 Q CA -0.943 54.821 55.803 -0.065 0.000 0.814 594 Q CB 2.501 31.212 28.738 -0.044 0.000 1.379 594 Q HN 0.625 nan 8.270 nan 0.000 0.436 595 L N 1.429 122.617 121.223 -0.058 0.000 2.295 595 L HA 0.433 4.783 4.340 0.018 0.000 0.285 595 L C 0.334 177.198 176.870 -0.010 0.000 1.035 595 L CA -0.582 54.239 54.840 -0.031 0.000 0.806 595 L CB 1.506 43.541 42.059 -0.039 0.000 1.214 595 L HN 0.663 nan 8.230 nan 0.000 0.426 596 S N 1.095 116.799 115.700 0.006 0.000 2.624 596 S HA 0.201 4.682 4.470 0.018 0.000 0.263 596 S C 1.081 175.699 174.600 0.031 0.000 1.287 596 S CA -0.496 57.712 58.200 0.014 0.000 0.990 596 S CB 1.454 64.663 63.200 0.014 0.000 0.950 596 S HN 0.567 nan 8.310 nan 0.000 0.561 597 S N 0.479 116.204 115.700 0.041 0.000 2.382 597 S HA -0.084 4.396 4.470 0.018 0.000 0.228 597 S C 1.787 176.438 174.600 0.085 0.000 1.027 597 S CA 1.257 59.503 58.200 0.077 0.000 0.991 597 S CB -0.468 62.771 63.200 0.065 0.000 0.823 597 S HN 0.782 nan 8.310 nan 0.000 0.469 598 K N 0.958 121.390 120.400 0.053 0.000 2.097 598 K HA -0.136 4.195 4.320 0.018 0.000 0.205 598 K C 1.322 177.951 176.600 0.049 0.000 1.050 598 K CA 1.439 57.753 56.287 0.046 0.000 0.938 598 K CB -0.111 32.404 32.500 0.023 0.000 0.718 598 K HN 0.167 nan 8.250 nan 0.000 0.442 599 D N 1.035 121.461 120.400 0.043 0.000 2.123 599 D HA -0.180 4.471 4.640 0.018 0.000 0.196 599 D C 1.964 178.288 176.300 0.041 0.000 0.992 599 D CA 1.058 55.086 54.000 0.047 0.000 0.833 599 D CB -0.134 40.693 40.800 0.046 0.000 0.954 599 D HN 0.237 nan 8.370 nan 0.000 0.455 600 L N 0.267 121.501 121.223 0.019 0.000 2.056 600 L HA -0.130 4.220 4.340 0.018 0.000 0.207 600 L C 2.551 179.380 176.870 -0.070 0.000 1.078 600 L CA 0.615 55.408 54.840 -0.079 0.000 0.749 600 L CB -0.398 41.585 42.059 -0.127 0.000 0.901 600 L HN -0.059 nan 8.230 nan 0.000 0.433 601 V N -1.057 118.913 119.914 0.093 0.000 2.515 601 V HA -0.252 3.878 4.120 0.018 0.000 0.250 601 V C 2.682 178.865 176.094 0.148 0.000 1.058 601 V CA 1.854 64.261 62.300 0.180 0.000 1.064 601 V CB -0.196 31.742 31.823 0.191 0.000 0.675 601 V HN 0.453 nan 8.190 nan 0.000 0.461 602 S N -0.993 114.770 115.700 0.106 0.000 2.383 602 S HA -0.211 4.270 4.470 0.018 0.000 0.227 602 S C 2.055 176.755 174.600 0.167 0.000 1.026 602 S CA 1.941 60.221 58.200 0.133 0.000 0.981 602 S CB -0.461 62.788 63.200 0.082 0.000 0.818 602 S HN 0.690 nan 8.310 nan 0.000 0.472 603 C N 1.649 121.003 119.300 0.089 0.000 2.446 603 C HA 0.150 4.621 4.460 0.018 0.000 0.277 603 C C 3.108 178.157 174.990 0.098 0.000 1.275 603 C CA 0.471 59.525 59.018 0.060 0.000 1.727 603 C CB -1.716 26.026 27.740 0.003 0.000 2.010 603 C HN 0.734 nan 8.230 nan 0.000 0.486 604 A N -0.226 122.654 122.820 0.100 0.000 1.883 604 A HA -0.254 4.077 4.320 0.018 0.000 0.217 604 A C 2.011 179.807 177.584 0.353 0.000 1.186 604 A CA 2.026 54.179 52.037 0.193 0.000 0.624 604 A CB -1.062 18.048 19.000 0.182 0.000 0.822 604 A HN 0.670 nan 8.150 nan 0.000 0.444 605 Y N 0.650 121.054 120.300 0.173 0.000 2.097 605 Y HA -0.278 4.285 4.550 0.022 0.000 0.282 605 Y C 2.517 178.488 175.900 0.119 0.000 1.152 605 Y CA 2.387 60.576 58.100 0.148 0.000 1.136 605 Y CB -0.609 37.912 38.460 0.100 0.000 0.975 605 Y HN 0.463 nan 8.280 nan 0.000 0.498 606 Q N -0.742 119.088 119.800 0.049 0.000 2.096 606 Q HA -0.177 4.173 4.340 0.018 0.000 0.204 606 Q C 2.324 178.289 176.000 -0.058 0.000 0.982 606 Q CA 2.121 57.883 55.803 -0.070 0.000 0.850 606 Q CB -0.377 28.382 28.738 0.035 0.000 0.901 606 Q HN 0.407 nan 8.270 nan 0.000 0.422 607 V N 0.940 120.887 119.914 0.056 0.000 2.343 607 V HA -0.273 3.857 4.120 0.018 0.000 0.247 607 V C 2.245 178.339 176.094 0.000 0.000 1.051 607 V CA 1.765 64.119 62.300 0.090 0.000 1.036 607 V CB -0.955 31.014 31.823 0.243 0.000 0.654 607 V HN 0.406 nan 8.190 nan 0.000 0.451 608 A N -0.053 122.781 122.820 0.023 0.000 1.972 608 A HA -0.243 4.088 4.320 0.018 0.000 0.219 608 A C 2.314 179.715 177.584 -0.305 0.000 1.169 608 A CA 2.020 53.909 52.037 -0.247 0.000 0.635 608 A CB -0.486 18.423 19.000 -0.152 0.000 0.810 608 A HN 0.457 nan 8.150 nan 0.000 0.446 609 R N -0.358 119.954 120.500 -0.314 0.000 2.075 609 R HA -0.044 4.307 4.340 0.018 0.000 0.232 609 R C 2.221 178.330 176.300 -0.318 0.000 1.126 609 R CA 1.677 57.591 56.100 -0.311 0.000 0.963 609 R CB -0.889 29.202 30.300 -0.349 0.000 0.858 609 R HN 0.436 nan 8.270 nan 0.000 0.435 610 G N -0.321 108.314 108.800 -0.275 0.000 2.408 610 G HA2 -0.206 3.765 3.960 0.018 0.000 0.217 610 G HA3 -0.206 3.765 3.960 0.018 0.000 0.217 610 G C 1.245 175.915 174.900 -0.383 0.000 1.150 610 G CA 0.613 45.520 45.100 -0.321 0.000 0.776 610 G HN 0.149 nan 8.290 nan 0.000 0.542 611 M N 0.617 119.927 119.600 -0.484 0.000 2.175 611 M HA 0.030 4.521 4.480 0.018 0.000 0.264 611 M C 2.241 178.104 176.300 -0.727 0.000 1.063 611 M CA 0.995 55.826 55.300 -0.781 0.000 1.119 611 M CB -0.952 30.726 32.600 -1.537 0.000 1.377 611 M HN 0.505 nan 8.290 nan 0.000 0.415 612 E N -0.714 119.174 120.200 -0.519 0.000 2.110 612 E HA -0.254 4.106 4.350 0.018 0.000 0.193 612 E C 2.061 178.508 176.600 -0.255 0.000 0.988 612 E CA 1.181 57.423 56.400 -0.264 0.000 0.804 612 E CB -0.232 29.387 29.700 -0.135 0.000 0.745 612 E HN 0.492 nan 8.360 nan 0.000 0.458 613 Y N 1.169 121.206 120.300 -0.437 0.000 2.200 613 Y HA -0.142 4.427 4.550 0.032 0.000 0.290 613 Y C 1.939 177.638 175.900 -0.335 0.000 1.137 613 Y CA 1.555 59.400 58.100 -0.426 0.000 1.163 613 Y CB -0.212 37.769 38.460 -0.798 0.000 0.988 613 Y HN 0.015 nan 8.280 nan 0.000 0.518 614 L N -0.277 120.703 121.223 -0.406 0.000 2.046 614 L HA -0.217 4.133 4.340 0.018 0.000 0.208 614 L C 2.805 179.497 176.870 -0.296 0.000 1.077 614 L CA 1.204 55.818 54.840 -0.376 0.000 0.747 614 L CB -1.074 40.826 42.059 -0.264 0.000 0.896 614 L HN 0.338 nan 8.230 nan 0.000 0.432 615 A N 0.280 122.921 122.820 -0.299 0.000 1.908 615 A HA -0.249 4.082 4.320 0.018 0.000 0.218 615 A C 2.512 179.878 177.584 -0.364 0.000 1.181 615 A CA 2.103 53.899 52.037 -0.403 0.000 0.627 615 A CB -0.797 17.948 19.000 -0.426 0.000 0.818 615 A HN 0.537 nan 8.150 nan 0.000 0.445 616 S N -0.760 114.742 115.700 -0.329 0.000 2.442 616 S HA -0.086 4.395 4.470 0.018 0.000 0.236 616 S C 1.236 175.675 174.600 -0.267 0.000 1.007 616 S CA 1.302 59.339 58.200 -0.272 0.000 0.965 616 S CB -0.146 62.896 63.200 -0.262 0.000 0.773 616 S HN 0.408 nan 8.310 nan 0.000 0.504 617 K N 0.677 120.878 120.400 -0.332 0.000 2.493 617 K HA 0.285 4.615 4.320 0.018 0.000 0.207 617 K C -0.119 176.423 176.600 -0.097 0.000 1.033 617 K CA -0.112 56.028 56.287 -0.245 0.000 1.161 617 K CB 0.196 32.486 32.500 -0.350 0.000 0.873 617 K HN 0.225 nan 8.250 nan 0.000 0.491 618 K N -0.810 119.569 120.400 -0.034 0.000 3.193 618 K HA -0.186 4.145 4.320 0.018 0.000 0.294 618 K C -0.022 176.677 176.600 0.164 0.000 1.185 618 K CA 0.606 56.969 56.287 0.127 0.000 0.866 618 K CB -2.760 29.786 32.500 0.077 0.000 1.227 618 K HN 0.460 nan 8.250 nan 0.000 0.467 619 C N 0.984 120.358 119.300 0.124 0.000 2.394 619 C HA 0.579 5.050 4.460 0.018 0.000 0.362 619 C C 0.562 175.678 174.990 0.210 0.000 1.268 619 C CA -0.980 58.106 59.018 0.114 0.000 1.828 619 C CB -0.634 27.136 27.740 0.049 0.000 2.442 619 C HN 0.360 nan 8.230 nan 0.000 0.549 620 I N 7.153 127.799 120.570 0.126 0.000 2.336 620 I HA 0.230 4.411 4.170 0.018 0.000 0.292 620 I C 1.403 177.603 176.117 0.139 0.000 0.991 620 I CA -0.385 60.993 61.300 0.130 0.000 1.227 620 I CB 1.050 39.042 38.000 -0.015 0.000 1.366 620 I HN 0.816 nan 8.210 nan 0.000 0.466 621 H N 6.940 126.101 119.070 0.151 0.000 2.284 621 H HA 0.031 4.601 4.556 0.023 0.000 0.304 621 H C 1.144 176.531 175.328 0.098 0.000 1.069 621 H CA 1.953 58.087 56.048 0.143 0.000 1.327 621 H CB 0.460 30.321 29.762 0.165 0.000 1.387 621 H HN 0.630 nan 8.280 nan 0.000 0.498 622 R N -1.085 119.632 120.500 0.361 0.000 3.405 622 R HA -0.175 4.175 4.340 0.018 0.000 0.458 622 R C -0.390 176.116 176.300 0.343 0.000 0.589 622 R CA 1.327 57.583 56.100 0.259 0.000 1.480 622 R CB -1.480 28.743 30.300 -0.129 0.000 2.107 622 R HN 0.369 nan 8.270 nan 0.000 0.379 623 D N 0.387 121.086 120.400 0.499 0.000 2.992 623 D HA 0.166 4.817 4.640 0.018 0.000 0.372 623 D C -1.135 175.187 176.300 0.037 0.000 1.374 623 D CA -0.418 53.740 54.000 0.264 0.000 0.769 623 D CB 0.431 41.334 40.800 0.172 0.000 1.215 623 D HN 0.046 nan 8.370 nan 0.000 0.473 624 L N 1.653 122.853 121.223 -0.039 0.000 2.410 624 L HA 0.647 4.998 4.340 0.018 0.000 0.273 624 L C -0.481 176.381 176.870 -0.013 0.000 1.144 624 L CA 0.327 55.046 54.840 -0.201 0.000 0.863 624 L CB 0.279 42.351 42.059 0.021 0.000 1.140 624 L HN 0.258 nan 8.230 nan 0.000 0.463 625 A N 3.915 126.680 122.820 -0.092 0.000 2.597 625 A HA 0.675 5.006 4.320 0.018 0.000 0.292 625 A C 0.475 178.056 177.584 -0.004 0.000 1.057 625 A CA -0.166 51.807 52.037 -0.107 0.000 0.674 625 A CB 0.293 18.840 19.000 -0.756 0.000 1.278 625 A HN 1.067 nan 8.150 nan 0.000 0.416 626 A N 0.754 123.645 122.820 0.118 0.000 1.978 626 A HA -0.165 4.166 4.320 0.018 0.000 0.220 626 A C 1.935 179.560 177.584 0.068 0.000 1.170 626 A CA 2.091 54.193 52.037 0.108 0.000 0.636 626 A CB -0.673 18.424 19.000 0.160 0.000 0.810 626 A HN 1.113 nan 8.150 nan 0.000 0.448 627 R N -0.678 119.826 120.500 0.007 0.000 2.200 627 R HA -0.052 4.299 4.340 0.018 0.000 0.234 627 R C 0.367 176.715 176.300 0.080 0.000 1.127 627 R CA 1.542 57.646 56.100 0.008 0.000 0.989 627 R CB -0.475 29.756 30.300 -0.114 0.000 0.869 627 R HN 0.365 nan 8.270 nan 0.000 0.459 628 N N 0.740 119.476 118.700 0.060 0.000 2.251 628 N HA 0.137 4.888 4.740 0.018 0.000 0.217 628 N C -1.028 174.595 175.510 0.188 0.000 1.124 628 N CA 0.049 53.215 53.050 0.192 0.000 0.843 628 N CB 1.342 39.907 38.487 0.131 0.000 1.024 628 N HN -0.028 nan 8.380 nan 0.000 0.501 629 V N 1.714 121.704 119.914 0.126 0.000 2.495 629 V HA 0.482 4.612 4.120 0.018 0.000 0.298 629 V C 0.042 176.167 176.094 0.051 0.000 1.031 629 V CA -0.691 61.657 62.300 0.081 0.000 0.871 629 V CB 2.341 34.194 31.823 0.050 0.000 0.988 629 V HN -0.017 nan 8.190 nan 0.000 0.432 630 L N 4.412 125.637 121.223 0.003 0.000 2.333 630 L HA 0.747 5.097 4.340 0.018 0.000 0.269 630 L C -0.864 175.927 176.870 -0.131 0.000 1.010 630 L CA -1.029 53.774 54.840 -0.061 0.000 0.818 630 L CB 2.299 44.301 42.059 -0.095 0.000 1.306 630 L HN 0.321 nan 8.230 nan 0.000 0.430 631 V N -0.140 119.655 119.914 -0.198 0.000 2.448 631 V HA 0.377 4.508 4.120 0.018 0.000 0.295 631 V C 0.386 176.333 176.094 -0.245 0.000 1.025 631 V CA -0.668 61.458 62.300 -0.291 0.000 0.859 631 V CB 1.592 33.075 31.823 -0.568 0.000 0.988 631 V HN 0.925 nan 8.190 nan 0.000 0.431 632 T N 0.493 114.924 114.554 -0.205 0.000 2.788 632 T HA 0.235 4.596 4.350 0.018 0.000 0.280 632 T C 1.027 175.639 174.700 -0.147 0.000 0.984 632 T CA -0.056 61.932 62.100 -0.186 0.000 0.972 632 T CB 1.129 69.921 68.868 -0.128 0.000 1.039 632 T HN 0.622 nan 8.240 nan 0.000 0.530 633 E N 0.116 120.244 120.200 -0.121 0.000 2.267 633 E HA -0.147 4.214 4.350 0.018 0.000 0.197 633 E C 0.970 177.551 176.600 -0.031 0.000 0.998 633 E CA 1.359 57.723 56.400 -0.059 0.000 0.830 633 E CB -0.456 29.227 29.700 -0.029 0.000 0.751 633 E HN 0.659 nan 8.360 nan 0.000 0.491 634 D N 0.312 120.686 120.400 -0.042 0.000 2.358 634 D HA 0.038 4.688 4.640 0.018 0.000 0.224 634 D C -0.270 176.011 176.300 -0.033 0.000 1.123 634 D CA 0.014 53.999 54.000 -0.025 0.000 0.833 634 D CB -0.021 40.765 40.800 -0.023 0.000 0.946 634 D HN 0.148 nan 8.370 nan 0.000 0.505 635 N N 0.124 118.787 118.700 -0.061 0.000 2.747 635 N HA -0.148 4.603 4.740 0.018 0.000 0.249 635 N C -0.497 174.946 175.510 -0.111 0.000 1.107 635 N CA 0.306 53.296 53.050 -0.100 0.000 0.707 635 N CB -1.568 36.917 38.487 -0.004 0.000 1.054 635 N HN 0.124 nan 8.380 nan 0.000 0.555 636 V N 1.429 121.279 119.914 -0.108 0.000 2.439 636 V HA 0.333 4.464 4.120 0.018 0.000 0.282 636 V C 0.933 176.960 176.094 -0.111 0.000 1.039 636 V CA -0.501 61.750 62.300 -0.082 0.000 0.913 636 V CB 1.637 33.422 31.823 -0.062 0.000 0.983 636 V HN 0.090 nan 8.190 nan 0.000 0.460 637 M N 4.789 124.339 119.600 -0.084 0.000 2.211 637 M HA 0.451 4.941 4.480 0.018 0.000 0.356 637 M C -0.313 175.963 176.300 -0.040 0.000 1.216 637 M CA 0.136 55.388 55.300 -0.080 0.000 1.134 637 M CB 0.348 32.922 32.600 -0.044 0.000 1.564 637 M HN 0.535 nan 8.290 nan 0.000 0.463 638 K N 3.002 123.384 120.400 -0.029 0.000 2.507 638 K HA 0.534 4.865 4.320 0.018 0.000 0.251 638 K C -0.968 175.670 176.600 0.063 0.000 0.943 638 K CA -0.721 55.575 56.287 0.014 0.000 0.794 638 K CB 2.352 34.855 32.500 0.005 0.000 1.188 638 K HN 0.496 nan 8.250 nan 0.000 0.428 639 I N 2.704 123.335 120.570 0.103 0.000 2.496 639 I HA 0.239 4.419 4.170 0.018 0.000 0.285 639 I C 0.581 176.916 176.117 0.363 0.000 1.080 639 I CA 0.091 61.507 61.300 0.193 0.000 1.404 639 I CB 0.591 38.690 38.000 0.163 0.000 1.403 639 I HN 0.698 nan 8.210 nan 0.000 0.539 640 A N 4.273 127.316 122.820 0.371 0.000 2.387 640 A HA 0.658 4.989 4.320 0.018 0.000 0.303 640 A C 0.126 177.932 177.584 0.371 0.000 1.145 640 A CA -0.405 51.822 52.037 0.316 0.000 0.801 640 A CB 0.847 19.940 19.000 0.154 0.000 1.342 640 A HN 0.739 nan 8.150 nan 0.000 0.440 641 D N -1.406 119.046 120.400 0.087 0.000 2.945 641 D HA -0.206 4.444 4.640 0.018 0.000 0.225 641 D C 0.292 176.444 176.300 -0.248 0.000 1.158 641 D CA 1.915 55.904 54.000 -0.018 0.000 0.805 641 D CB -1.762 39.144 40.800 0.178 0.000 1.098 641 D HN 0.667 nan 8.370 nan 0.000 0.426 642 F N -2.086 117.773 119.950 -0.152 0.000 2.615 642 F HA 0.345 4.866 4.527 -0.010 0.000 0.297 642 F C 2.023 177.688 175.800 -0.225 0.000 1.124 642 F CA 0.537 58.323 58.000 -0.356 0.000 1.451 642 F CB -0.280 38.686 39.000 -0.057 0.000 1.103 642 F HN 0.002 nan 8.300 nan 0.000 0.569 643 G N 1.030 109.536 108.800 -0.490 0.000 3.337 643 G HA2 0.225 4.195 3.960 0.018 0.000 0.246 643 G HA3 0.225 4.195 3.960 0.018 0.000 0.246 643 G C 0.050 174.823 174.900 -0.212 0.000 1.131 643 G CA -0.223 44.724 45.100 -0.256 0.000 0.773 643 G HN 0.177 nan 8.290 nan 0.000 0.544 644 L N 1.988 123.076 121.223 -0.225 0.000 2.514 644 L HA 0.430 4.781 4.340 0.018 0.000 0.280 644 L C 1.077 177.874 176.870 -0.120 0.000 1.223 644 L CA -0.382 54.365 54.840 -0.155 0.000 0.864 644 L CB 0.453 42.429 42.059 -0.139 0.000 1.118 644 L HN 0.177 nan 8.230 nan 0.000 0.494 645 A N 5.789 128.552 122.820 -0.095 0.000 2.548 645 A HA 0.177 4.507 4.320 0.018 0.000 0.247 645 A C 0.655 178.187 177.584 -0.086 0.000 1.067 645 A CA 0.100 52.089 52.037 -0.081 0.000 0.757 645 A CB -0.144 18.816 19.000 -0.068 0.000 0.996 645 A HN 0.767 nan 8.150 nan 0.000 0.504 646 R N 1.018 121.467 120.500 -0.084 0.000 2.603 646 R HA 0.246 4.596 4.340 0.018 0.000 0.231 646 R C 0.142 176.382 176.300 -0.100 0.000 1.263 646 R CA 0.228 56.272 56.100 -0.093 0.000 1.102 646 R CB 0.394 30.644 30.300 -0.083 0.000 1.527 646 R HN 0.880 nan 8.270 nan 0.000 0.554 647 D N -0.843 119.501 120.400 -0.094 0.000 2.978 647 D HA -0.150 4.501 4.640 0.018 0.000 0.205 647 D C 0.521 176.536 176.300 -0.474 0.000 1.093 647 D CA 0.879 54.745 54.000 -0.224 0.000 1.006 647 D CB -0.501 40.210 40.800 -0.147 0.000 1.116 647 D HN 0.393 nan 8.370 nan 0.000 0.419 648 I N 1.617 122.040 120.570 -0.246 0.000 3.686 648 I HA 0.001 4.181 4.170 0.018 0.000 0.308 648 I C 1.511 177.566 176.117 -0.103 0.000 1.254 648 I CA 0.358 61.559 61.300 -0.166 0.000 1.175 648 I CB -1.747 36.208 38.000 -0.074 0.000 1.009 648 I HN 0.253 nan 8.210 nan 0.000 0.459 649 H N -1.455 117.634 119.070 0.032 0.000 2.567 649 H HA -0.064 4.501 4.556 0.015 0.000 0.281 649 H C 1.518 176.939 175.328 0.156 0.000 1.055 649 H CA 0.645 56.753 56.048 0.100 0.000 1.185 649 H CB -1.449 28.383 29.762 0.117 0.000 1.325 649 H HN 0.437 nan 8.280 nan 0.000 0.622 650 H N 0.502 119.579 119.070 0.011 0.000 2.566 650 H HA 0.160 4.727 4.556 0.018 0.000 0.280 650 H C 0.118 175.456 175.328 0.017 0.000 1.042 650 H CA -0.492 55.573 56.048 0.028 0.000 1.168 650 H CB -0.034 29.702 29.762 -0.044 0.000 1.340 650 H HN 0.321 nan 8.280 nan 0.000 0.597 651 I N 1.304 121.978 120.570 0.173 0.000 3.173 651 I HA -0.257 3.924 4.170 0.018 0.000 0.323 651 I C 0.574 176.724 176.117 0.056 0.000 1.194 651 I CA 0.867 62.253 61.300 0.143 0.000 1.464 651 I CB 0.199 38.370 38.000 0.286 0.000 1.295 651 I HN 0.338 nan 8.210 nan 0.000 0.556 652 D N 5.208 125.674 120.400 0.109 0.000 2.443 652 D HA 0.158 4.809 4.640 0.018 0.000 0.221 652 D C 0.717 177.197 176.300 0.301 0.000 1.097 652 D CA -0.218 53.859 54.000 0.130 0.000 0.865 652 D CB 0.287 41.148 40.800 0.103 0.000 1.034 652 D HN 0.397 nan 8.370 nan 0.000 0.511 653 Y N 1.992 122.410 120.300 0.197 0.000 2.446 653 Y HA -0.262 4.298 4.550 0.016 0.000 0.287 653 Y C 0.611 176.468 175.900 -0.072 0.000 1.159 653 Y CA 0.299 58.449 58.100 0.083 0.000 1.297 653 Y CB 0.088 38.614 38.460 0.110 0.000 0.974 653 Y HN 0.572 nan 8.280 nan 0.000 0.557 654 Y N -0.180 120.227 120.300 0.178 0.000 2.457 654 Y HA 0.093 4.654 4.550 0.017 0.000 0.263 654 Y C 0.925 176.864 175.900 0.064 0.000 1.164 654 Y CA -0.429 57.724 58.100 0.088 0.000 1.274 654 Y CB 0.029 38.526 38.460 0.062 0.000 1.097 654 Y HN -0.234 nan 8.280 nan 0.000 0.523 655 K N 2.380 122.896 120.400 0.193 0.000 2.379 655 K HA 0.089 4.420 4.320 0.018 0.000 0.284 655 K C -0.338 176.311 176.600 0.083 0.000 1.044 655 K CA -0.009 56.350 56.287 0.120 0.000 0.974 655 K CB 0.335 32.895 32.500 0.100 0.000 0.962 655 K HN -0.153 nan 8.250 nan 0.000 0.474 656 K N 2.590 123.029 120.400 0.065 0.000 2.118 656 K HA 0.185 4.516 4.320 0.018 0.000 0.264 656 K C 0.044 176.659 176.600 0.025 0.000 1.000 656 K CA -0.463 55.853 56.287 0.049 0.000 0.929 656 K CB 0.969 33.499 32.500 0.050 0.000 1.021 656 K HN 0.917 nan 8.250 nan 0.000 0.463 657 T N -2.489 112.074 114.554 0.014 0.000 2.788 657 T HA -0.001 4.359 4.350 0.018 0.000 0.287 657 T C 1.616 176.310 174.700 -0.010 0.000 1.007 657 T CA -0.112 61.974 62.100 -0.025 0.000 1.005 657 T CB 0.452 69.286 68.868 -0.057 0.000 1.012 657 T HN 0.661 nan 8.240 nan 0.000 0.530 658 T N -1.286 113.251 114.554 -0.028 0.000 2.897 658 T HA -0.183 4.178 4.350 0.018 0.000 0.271 658 T C 1.580 176.287 174.700 0.013 0.000 1.084 658 T CA 1.566 63.662 62.100 -0.007 0.000 1.123 658 T CB -0.646 68.214 68.868 -0.014 0.000 0.865 658 T HN 0.689 nan 8.240 nan 0.000 0.496 659 N N 0.815 119.525 118.700 0.016 0.000 2.373 659 N HA 0.228 4.979 4.740 0.018 0.000 0.181 659 N C 1.334 176.875 175.510 0.052 0.000 1.082 659 N CA 0.841 53.914 53.050 0.039 0.000 0.885 659 N CB -0.110 38.407 38.487 0.050 0.000 0.977 659 N HN 0.615 nan 8.380 nan 0.000 0.462 660 G N -0.057 108.772 108.800 0.048 0.000 2.148 660 G HA2 -0.226 3.744 3.960 0.018 0.000 0.203 660 G HA3 -0.226 3.744 3.960 0.018 0.000 0.203 660 G C -0.125 174.822 174.900 0.078 0.000 0.993 660 G CA -0.252 44.882 45.100 0.057 0.000 0.661 660 G HN 0.328 nan 8.290 nan 0.000 0.518 661 R N -0.651 119.909 120.500 0.100 0.000 2.668 661 R HA 0.721 5.072 4.340 0.018 0.000 0.279 661 R C 0.080 176.470 176.300 0.150 0.000 0.976 661 R CA -0.863 55.335 56.100 0.163 0.000 0.978 661 R CB 1.211 31.686 30.300 0.293 0.000 1.133 661 R HN 0.153 nan 8.270 nan 0.000 0.484 662 L N 3.330 124.662 121.223 0.181 0.000 2.260 662 L HA 0.259 4.610 4.340 0.018 0.000 0.289 662 L C -1.667 175.352 176.870 0.249 0.000 1.057 662 L CA -1.815 53.102 54.840 0.128 0.000 0.811 662 L CB 1.382 43.448 42.059 0.011 0.000 1.184 662 L HN 0.332 nan 8.230 nan 0.000 0.429 663 P HA -0.181 nan 4.420 nan 0.000 0.218 663 P C 1.638 179.094 177.300 0.259 0.000 1.146 663 P CA 0.844 64.035 63.100 0.151 0.000 0.813 663 P CB 0.096 31.819 31.700 0.039 0.000 0.778 664 V N -2.143 117.827 119.914 0.094 0.000 2.828 664 V HA -0.201 3.930 4.120 0.018 0.000 0.260 664 V C 1.741 177.846 176.094 0.019 0.000 1.101 664 V CA 1.523 63.786 62.300 -0.062 0.000 1.123 664 V CB -1.468 30.151 31.823 -0.341 0.000 0.704 664 V HN 0.099 nan 8.190 nan 0.000 0.493 665 K N -0.852 119.653 120.400 0.175 0.000 2.504 665 K HA 0.003 4.334 4.320 0.018 0.000 0.195 665 K C 1.517 178.166 176.600 0.083 0.000 1.036 665 K CA 1.152 57.480 56.287 0.068 0.000 0.984 665 K CB -0.109 32.357 32.500 -0.057 0.000 0.788 665 K HN 0.667 nan 8.250 nan 0.000 0.488 666 W N 0.163 121.537 121.300 0.122 0.000 3.008 666 W HA 0.257 4.929 4.660 0.019 0.000 0.355 666 W C -0.003 176.674 176.519 0.264 0.000 1.095 666 W CA -0.466 57.017 57.345 0.230 0.000 1.738 666 W CB 0.366 29.944 29.460 0.196 0.000 1.091 666 W HN -0.030 nan 8.180 nan 0.000 0.574 667 M N 0.957 120.720 119.600 0.271 0.000 2.180 667 M HA 0.355 4.846 4.480 0.018 0.000 0.358 667 M C 0.677 176.708 176.300 -0.448 0.000 1.233 667 M CA -0.215 55.085 55.300 -0.000 0.000 1.114 667 M CB 1.172 33.708 32.600 -0.106 0.000 1.594 667 M HN -0.254 nan 8.290 nan 0.000 0.467 668 A N 5.127 127.575 122.820 -0.619 0.000 2.507 668 A HA 0.202 4.532 4.320 0.018 0.000 0.235 668 A C -1.779 175.206 177.584 -0.998 0.000 1.070 668 A CA -1.019 50.267 52.037 -1.252 0.000 0.768 668 A CB -0.460 18.216 19.000 -0.540 0.000 1.011 668 A HN 0.628 nan 8.150 nan 0.000 0.502 669 P HA -0.196 nan 4.420 nan 0.000 0.216 669 P C 1.382 178.377 177.300 -0.507 0.000 1.150 669 P CA 1.598 64.239 63.100 -0.764 0.000 0.837 669 P CB 0.083 31.525 31.700 -0.429 0.000 0.786 670 E N 0.294 120.282 120.200 -0.354 0.000 2.150 670 E HA -0.145 4.216 4.350 0.018 0.000 0.193 670 E C 1.839 178.256 176.600 -0.306 0.000 0.985 670 E CA 1.692 57.962 56.400 -0.215 0.000 0.814 670 E CB -1.174 28.442 29.700 -0.139 0.000 0.752 670 E HN 0.157 nan 8.360 nan 0.000 0.466 671 A N 1.189 123.728 122.820 -0.467 0.000 1.968 671 A HA 0.009 4.339 4.320 0.018 0.000 0.217 671 A C 2.205 179.480 177.584 -0.514 0.000 1.169 671 A CA 1.027 52.643 52.037 -0.701 0.000 0.638 671 A CB -0.449 17.941 19.000 -1.017 0.000 0.812 671 A HN 0.265 nan 8.150 nan 0.000 0.446 672 L N -1.628 119.284 121.223 -0.518 0.000 2.095 672 L HA 0.125 4.475 4.340 0.018 0.000 0.204 672 L C 2.004 178.663 176.870 -0.351 0.000 1.080 672 L CA 1.822 56.356 54.840 -0.510 0.000 0.759 672 L CB -0.502 41.056 42.059 -0.835 0.000 0.914 672 L HN 0.435 nan 8.230 nan 0.000 0.439 673 F N -1.107 118.736 119.950 -0.179 0.000 2.437 673 F HA 0.067 4.605 4.527 0.019 0.000 0.288 673 F C 1.413 177.141 175.800 -0.121 0.000 1.085 673 F CA 0.069 57.968 58.000 -0.169 0.000 1.430 673 F CB 0.089 38.970 39.000 -0.198 0.000 1.120 673 F HN 0.041 nan 8.300 nan 0.000 0.556 674 D N 0.043 120.464 120.400 0.035 0.000 2.395 674 D HA 0.112 4.762 4.640 0.018 0.000 0.213 674 D C 0.420 176.684 176.300 -0.061 0.000 1.110 674 D CA 0.010 54.003 54.000 -0.012 0.000 0.835 674 D CB 0.157 40.943 40.800 -0.023 0.000 0.965 674 D HN -0.007 nan 8.370 nan 0.000 0.505 675 R N 0.129 120.575 120.500 -0.090 0.000 3.741 675 R HA -0.177 4.173 4.340 0.018 0.000 0.292 675 R C -0.419 175.805 176.300 -0.126 0.000 1.176 675 R CA 0.423 56.460 56.100 -0.106 0.000 0.794 675 R CB -1.835 28.420 30.300 -0.075 0.000 1.213 675 R HN 0.287 nan 8.270 nan 0.000 0.494 676 I N 0.951 121.402 120.570 -0.197 0.000 2.315 676 I HA 0.188 4.369 4.170 0.018 0.000 0.291 676 I C -0.101 175.887 176.117 -0.214 0.000 1.006 676 I CA -0.458 60.770 61.300 -0.120 0.000 1.265 676 I CB 0.709 38.657 38.000 -0.087 0.000 1.387 676 I HN -0.052 nan 8.210 nan 0.000 0.475 677 Y N 4.719 125.001 120.300 -0.030 0.000 2.335 677 Y HA 0.525 5.088 4.550 0.022 0.000 0.338 677 Y C 0.613 176.495 175.900 -0.031 0.000 0.977 677 Y CA -0.473 57.623 58.100 -0.008 0.000 1.114 677 Y CB 1.996 40.464 38.460 0.014 0.000 1.182 677 Y HN 0.590 nan 8.280 nan 0.000 0.463 678 T N -2.835 111.789 114.554 0.117 0.000 2.696 678 T HA 0.261 4.622 4.350 0.018 0.000 0.291 678 T C 0.434 175.157 174.700 0.038 0.000 1.095 678 T CA -0.748 61.351 62.100 -0.001 0.000 1.026 678 T CB 1.138 70.018 68.868 0.019 0.000 1.390 678 T HN 0.608 nan 8.240 nan 0.000 0.513 679 H N -0.055 119.111 119.070 0.162 0.000 2.457 679 H HA 0.038 4.598 4.556 0.006 0.000 0.294 679 H C 2.083 177.513 175.328 0.170 0.000 1.064 679 H CA 1.598 57.771 56.048 0.209 0.000 1.330 679 H CB 0.010 29.878 29.762 0.177 0.000 1.395 679 H HN 0.617 nan 8.280 nan 0.000 0.541 680 Q N 0.371 120.294 119.800 0.205 0.000 2.119 680 Q HA -0.097 4.254 4.340 0.018 0.000 0.201 680 Q C 2.550 178.669 176.000 0.197 0.000 0.972 680 Q CA 1.777 57.664 55.803 0.139 0.000 0.847 680 Q CB 0.116 28.915 28.738 0.101 0.000 0.903 680 Q HN 0.444 nan 8.270 nan 0.000 0.433 681 S N 0.383 116.198 115.700 0.191 0.000 2.406 681 S HA -0.138 4.343 4.470 0.018 0.000 0.228 681 S C 1.293 176.104 174.600 0.352 0.000 1.020 681 S CA 1.152 59.476 58.200 0.207 0.000 0.965 681 S CB -0.124 63.112 63.200 0.060 0.000 0.798 681 S HN 0.192 nan 8.310 nan 0.000 0.488 682 D N 1.412 122.044 120.400 0.387 0.000 2.178 682 D HA 0.018 4.669 4.640 0.018 0.000 0.202 682 D C 1.946 178.580 176.300 0.557 0.000 0.974 682 D CA 0.590 54.894 54.000 0.508 0.000 0.841 682 D CB -0.287 40.868 40.800 0.592 0.000 0.953 682 D HN 0.322 nan 8.370 nan 0.000 0.478 683 V N 0.577 120.672 119.914 0.302 0.000 2.453 683 V HA -0.162 3.969 4.120 0.018 0.000 0.247 683 V C 2.132 178.413 176.094 0.311 0.000 1.048 683 V CA 1.010 63.336 62.300 0.044 0.000 1.049 683 V CB -0.399 31.265 31.823 -0.265 0.000 0.672 683 V HN 0.405 nan 8.190 nan 0.000 0.457 684 W N 1.228 122.662 121.300 0.223 0.000 2.335 684 W HA -0.210 4.459 4.660 0.015 0.000 0.311 684 W C 2.443 179.216 176.519 0.423 0.000 1.213 684 W CA 2.129 59.672 57.345 0.331 0.000 1.274 684 W CB -0.628 28.995 29.460 0.273 0.000 1.148 684 W HN 0.318 nan 8.180 nan 0.000 0.498 685 S N 0.709 116.851 115.700 0.735 0.000 2.368 685 S HA -0.238 4.243 4.470 0.018 0.000 0.225 685 S C 1.579 176.510 174.600 0.553 0.000 1.030 685 S CA 1.624 60.225 58.200 0.669 0.000 0.999 685 S CB -1.075 62.474 63.200 0.582 0.000 0.844 685 S HN 0.332 nan 8.310 nan 0.000 0.459 686 F N 2.558 122.734 119.950 0.377 0.000 2.216 686 F HA -0.025 4.513 4.527 0.020 0.000 0.300 686 F C 2.185 178.094 175.800 0.181 0.000 1.085 686 F CA 1.139 59.325 58.000 0.309 0.000 1.326 686 F CB -0.837 38.401 39.000 0.398 0.000 1.027 686 F HN 0.212 nan 8.300 nan 0.000 0.497 687 G N -0.102 108.747 108.800 0.081 0.000 2.418 687 G HA2 -0.211 3.759 3.960 0.018 0.000 0.217 687 G HA3 -0.211 3.759 3.960 0.018 0.000 0.217 687 G C 1.738 176.634 174.900 -0.007 0.000 1.158 687 G CA 1.151 46.057 45.100 -0.323 0.000 0.771 687 G HN 0.322 nan 8.290 nan 0.000 0.545 688 V N 0.782 120.922 119.914 0.376 0.000 2.343 688 V HA -0.132 3.998 4.120 0.018 0.000 0.247 688 V C 2.712 178.980 176.094 0.291 0.000 1.051 688 V CA 1.608 64.116 62.300 0.346 0.000 1.036 688 V CB -0.460 31.395 31.823 0.052 0.000 0.654 688 V HN 0.373 nan 8.190 nan 0.000 0.451 689 L N -0.762 120.611 121.223 0.249 0.000 2.042 689 L HA -0.188 4.163 4.340 0.018 0.000 0.210 689 L C 2.332 179.206 176.870 0.005 0.000 1.076 689 L CA 1.622 56.568 54.840 0.177 0.000 0.749 689 L CB -0.179 41.928 42.059 0.080 0.000 0.893 689 L HN 0.255 nan 8.230 nan 0.000 0.432 690 L N -1.827 119.297 121.223 -0.165 0.000 2.042 690 L HA -0.278 4.073 4.340 0.018 0.000 0.210 690 L C 2.316 179.303 176.870 0.196 0.000 1.076 690 L CA 1.756 56.543 54.840 -0.088 0.000 0.749 690 L CB -0.652 41.337 42.059 -0.117 0.000 0.893 690 L HN 0.493 nan 8.230 nan 0.000 0.432 691 W N 1.242 122.591 121.300 0.082 0.000 2.363 691 W HA -0.197 4.473 4.660 0.016 0.000 0.296 691 W C 2.422 179.006 176.519 0.108 0.000 1.212 691 W CA 1.619 59.061 57.345 0.162 0.000 1.260 691 W CB 0.056 29.640 29.460 0.208 0.000 1.131 691 W HN 0.106 nan 8.180 nan 0.000 0.530 692 E N -0.074 120.303 120.200 0.296 0.000 2.106 692 E HA -0.227 4.133 4.350 0.018 0.000 0.192 692 E C 2.110 178.690 176.600 -0.033 0.000 0.984 692 E CA 1.659 58.161 56.400 0.170 0.000 0.806 692 E CB -0.431 29.442 29.700 0.287 0.000 0.750 692 E HN 0.363 nan 8.360 nan 0.000 0.458 693 I N 0.174 120.676 120.570 -0.114 0.000 2.226 693 I HA -0.243 3.937 4.170 0.018 0.000 0.245 693 I C 1.780 177.642 176.117 -0.424 0.000 1.100 693 I CA 1.229 62.345 61.300 -0.308 0.000 1.374 693 I CB -0.187 37.501 38.000 -0.521 0.000 1.057 693 I HN 0.055 nan 8.210 nan 0.000 0.413 694 F N 0.457 120.316 119.950 -0.152 0.000 2.661 694 F HA -0.081 4.456 4.527 0.018 0.000 0.298 694 F C 2.372 178.002 175.800 -0.283 0.000 1.137 694 F CA 0.982 58.864 58.000 -0.196 0.000 1.454 694 F CB -0.419 38.468 39.000 -0.188 0.000 1.103 694 F HN 0.109 nan 8.300 nan 0.000 0.577 695 T N -2.561 111.832 114.554 -0.269 0.000 3.122 695 T HA 0.225 4.586 4.350 0.018 0.000 0.250 695 T C 0.707 175.295 174.700 -0.186 0.000 1.067 695 T CA -0.165 61.730 62.100 -0.341 0.000 0.966 695 T CB -0.575 67.883 68.868 -0.683 0.000 1.002 695 T HN 0.211 nan 8.240 nan 0.000 0.542 696 L N 0.760 121.900 121.223 -0.137 0.000 3.597 696 L HA -0.187 4.164 4.340 0.018 0.000 0.440 696 L C 1.137 177.980 176.870 -0.045 0.000 1.277 696 L CA 0.450 55.238 54.840 -0.086 0.000 0.852 696 L CB -2.320 39.694 42.059 -0.075 0.000 1.708 696 L HN 0.727 nan 8.230 nan 0.000 0.885 697 G N -1.268 107.518 108.800 -0.023 0.000 2.140 697 G HA2 -0.076 3.895 3.960 0.018 0.000 0.211 697 G HA3 -0.076 3.895 3.960 0.018 0.000 0.211 697 G C 0.554 175.498 174.900 0.074 0.000 1.013 697 G CA 0.044 45.175 45.100 0.051 0.000 0.705 697 G HN 1.093 nan 8.290 nan 0.000 0.508 698 G N -0.262 108.548 108.800 0.016 0.000 2.614 698 G HA2 0.507 4.478 3.960 0.018 0.000 0.239 698 G HA3 0.507 4.478 3.960 0.018 0.000 0.239 698 G C 0.451 175.521 174.900 0.283 0.000 1.240 698 G CA 0.891 46.033 45.100 0.070 0.000 0.842 698 G HN 1.457 nan 8.290 nan 0.000 0.584 699 S N 2.030 117.906 115.700 0.294 0.000 2.422 699 S HA 0.549 5.030 4.470 0.018 0.000 0.308 699 S C -2.056 172.651 174.600 0.177 0.000 1.097 699 S CA -1.517 56.837 58.200 0.257 0.000 1.099 699 S CB 1.428 64.739 63.200 0.184 0.000 0.976 699 S HN 0.471 nan 8.310 nan 0.000 0.471 700 P HA 0.119 nan 4.420 nan 0.000 0.271 700 P C -0.787 176.318 177.300 -0.324 0.000 1.218 700 P CA 0.131 62.886 63.100 -0.576 0.000 0.780 700 P CB -0.189 30.948 31.700 -0.940 0.000 0.901 701 Y N -0.612 119.474 120.300 -0.357 0.000 2.988 701 Y HA -0.178 4.382 4.550 0.017 0.000 0.193 701 Y C -1.396 174.422 175.900 -0.137 0.000 1.388 701 Y CA -0.597 57.355 58.100 -0.247 0.000 0.904 701 Y CB -2.055 36.233 38.460 -0.287 0.000 1.297 701 Y HN 0.399 nan 8.280 nan 0.000 0.432 702 P HA 0.175 nan 4.420 nan 0.000 0.271 702 P C 1.118 178.438 177.300 0.033 0.000 1.216 702 P CA 1.329 64.458 63.100 0.048 0.000 0.771 702 P CB 1.558 33.295 31.700 0.061 0.000 0.864 703 G N 1.513 110.328 108.800 0.024 0.000 2.184 703 G HA2 -0.208 3.763 3.960 0.018 0.000 0.264 703 G HA3 -0.208 3.763 3.960 0.018 0.000 0.264 703 G C -0.038 174.850 174.900 -0.019 0.000 0.975 703 G CA -0.035 45.070 45.100 0.007 0.000 0.642 703 G HN 0.538 nan 8.290 nan 0.000 0.536 704 V N 3.452 123.345 119.914 -0.035 0.000 2.383 704 V HA 0.497 4.627 4.120 0.018 0.000 0.275 704 V C -1.029 174.980 176.094 -0.141 0.000 1.036 704 V CA -1.182 61.058 62.300 -0.100 0.000 0.889 704 V CB 1.542 33.275 31.823 -0.151 0.000 0.985 704 V HN 0.277 nan 8.190 nan 0.000 0.459 705 P HA 0.264 nan 4.420 nan 0.000 0.278 705 P C 1.093 178.202 177.300 -0.318 0.000 1.258 705 P CA -0.287 62.711 63.100 -0.170 0.000 0.811 705 P CB 1.654 33.305 31.700 -0.081 0.000 1.063 706 V N 1.114 120.753 119.914 -0.458 0.000 2.250 706 V HA -0.346 3.785 4.120 0.018 0.000 0.253 706 V C 3.072 178.674 176.094 -0.821 0.000 1.065 706 V CA 3.213 65.043 62.300 -0.785 0.000 1.039 706 V CB -2.240 28.911 31.823 -1.120 0.000 0.647 706 V HN 0.746 nan 8.190 nan 0.000 0.446 707 E N -0.294 119.671 120.200 -0.392 0.000 2.118 707 E HA -0.304 4.057 4.350 0.018 0.000 0.195 707 E C 2.014 178.539 176.600 -0.126 0.000 0.992 707 E CA 1.592 57.917 56.400 -0.124 0.000 0.804 707 E CB -0.512 29.224 29.700 0.060 0.000 0.741 707 E HN 0.725 nan 8.360 nan 0.000 0.458 708 E N -0.537 119.553 120.200 -0.185 0.000 2.158 708 E HA -0.027 4.334 4.350 0.018 0.000 0.191 708 E C 2.221 178.669 176.600 -0.253 0.000 0.982 708 E CA 0.895 57.197 56.400 -0.165 0.000 0.823 708 E CB -0.222 29.385 29.700 -0.155 0.000 0.766 708 E HN 0.489 nan 8.360 nan 0.000 0.468 709 L N 0.437 121.414 121.223 -0.409 0.000 2.046 709 L HA -0.148 4.203 4.340 0.018 0.000 0.208 709 L C 2.052 178.780 176.870 -0.235 0.000 1.077 709 L CA 1.502 56.038 54.840 -0.508 0.000 0.747 709 L CB -0.585 41.083 42.059 -0.652 0.000 0.896 709 L HN -0.092 nan 8.230 nan 0.000 0.432 710 F N 0.631 120.518 119.950 -0.106 0.000 2.120 710 F HA -0.247 4.290 4.527 0.017 0.000 0.300 710 F C 2.630 178.463 175.800 0.054 0.000 1.095 710 F CA 1.798 59.851 58.000 0.089 0.000 1.249 710 F CB -1.227 37.864 39.000 0.150 0.000 0.995 710 F HN 0.204 nan 8.300 nan 0.000 0.480 711 K N 0.579 121.072 120.400 0.155 0.000 2.057 711 K HA -0.152 4.179 4.320 0.018 0.000 0.207 711 K C 2.161 178.770 176.600 0.016 0.000 1.049 711 K CA 1.111 57.432 56.287 0.056 0.000 0.931 711 K CB -0.335 32.172 32.500 0.011 0.000 0.714 711 K HN 0.246 nan 8.250 nan 0.000 0.440 712 L N 0.969 122.154 121.223 -0.064 0.000 2.042 712 L HA -0.227 4.124 4.340 0.018 0.000 0.210 712 L C 2.436 179.325 176.870 0.032 0.000 1.076 712 L CA 1.204 55.989 54.840 -0.091 0.000 0.749 712 L CB -0.390 41.477 42.059 -0.320 0.000 0.893 712 L HN 0.271 nan 8.230 nan 0.000 0.432 713 L N -0.718 120.537 121.223 0.053 0.000 2.056 713 L HA -0.182 4.168 4.340 0.018 0.000 0.207 713 L C 2.691 179.664 176.870 0.171 0.000 1.078 713 L CA 0.946 55.870 54.840 0.140 0.000 0.749 713 L CB -0.513 41.639 42.059 0.154 0.000 0.901 713 L HN 0.190 nan 8.230 nan 0.000 0.433 714 K N 0.478 120.968 120.400 0.150 0.000 2.152 714 K HA -0.160 4.171 4.320 0.018 0.000 0.206 714 K C 1.573 178.200 176.600 0.044 0.000 1.048 714 K CA 1.236 57.552 56.287 0.047 0.000 0.933 714 K CB -0.194 32.277 32.500 -0.048 0.000 0.721 714 K HN 0.470 nan 8.250 nan 0.000 0.447 715 E N -0.377 119.860 120.200 0.061 0.000 2.465 715 E HA 0.065 4.426 4.350 0.018 0.000 0.191 715 E C 0.455 177.105 176.600 0.083 0.000 1.053 715 E CA 0.157 56.593 56.400 0.060 0.000 0.869 715 E CB 0.203 29.937 29.700 0.057 0.000 0.977 715 E HN 0.406 nan 8.360 nan 0.000 0.483 716 G N 2.471 111.335 108.800 0.105 0.000 2.176 716 G HA2 -0.307 3.664 3.960 0.018 0.000 0.252 716 G HA3 -0.307 3.664 3.960 0.018 0.000 0.252 716 G C 0.095 175.058 174.900 0.104 0.000 1.024 716 G CA 0.438 45.602 45.100 0.107 0.000 0.755 716 G HN 0.497 nan 8.290 nan 0.000 0.507 717 H N 0.756 119.847 119.070 0.036 0.000 2.790 717 H HA 0.546 5.112 4.556 0.017 0.000 0.358 717 H C 0.122 175.442 175.328 -0.014 0.000 1.103 717 H CA 0.254 56.315 56.048 0.021 0.000 1.426 717 H CB 0.570 30.348 29.762 0.027 0.000 1.424 717 H HN 0.212 nan 8.280 nan 0.000 0.599 718 R N 4.357 124.552 120.500 -0.509 0.000 2.621 718 R HA 0.212 4.562 4.340 0.018 0.000 0.284 718 R C 0.007 176.028 176.300 -0.465 0.000 0.998 718 R CA -0.904 54.965 56.100 -0.385 0.000 0.895 718 R CB 1.771 31.961 30.300 -0.183 0.000 1.195 718 R HN 0.713 nan 8.270 nan 0.000 0.450 719 M N 1.812 121.112 119.600 -0.499 0.000 2.247 719 M HA -0.001 4.489 4.480 0.018 0.000 0.318 719 M C 0.314 176.643 176.300 0.048 0.000 1.054 719 M CA 0.817 55.895 55.300 -0.371 0.000 1.117 719 M CB 0.267 32.296 32.600 -0.952 0.000 1.515 719 M HN 0.277 nan 8.290 nan 0.000 0.442 720 D N 1.894 122.366 120.400 0.121 0.000 2.358 720 D HA 0.101 4.752 4.640 0.018 0.000 0.244 720 D C -0.171 176.215 176.300 0.144 0.000 1.163 720 D CA -0.152 53.935 54.000 0.145 0.000 0.945 720 D CB 0.611 41.451 40.800 0.067 0.000 1.152 720 D HN 0.396 nan 8.370 nan 0.000 0.451 721 K N 1.313 121.472 120.400 -0.402 0.000 2.416 721 K HA 0.164 4.494 4.320 0.018 0.000 0.283 721 K C -2.343 174.074 176.600 -0.304 0.000 1.037 721 K CA -1.066 54.733 56.287 -0.813 0.000 0.995 721 K CB 0.303 32.045 32.500 -1.263 0.000 0.938 721 K HN 0.039 nan 8.250 nan 0.000 0.475 722 P HA -0.016 nan 4.420 nan 0.000 0.272 722 P C -0.896 176.280 177.300 -0.207 0.000 1.223 722 P CA -0.334 62.614 63.100 -0.254 0.000 0.784 722 P CB 0.916 32.407 31.700 -0.349 0.000 0.923 723 S N 1.587 117.193 115.700 -0.157 0.000 2.593 723 S HA 0.147 4.628 4.470 0.018 0.000 0.269 723 S C 0.388 174.923 174.600 -0.108 0.000 1.334 723 S CA -0.532 57.596 58.200 -0.120 0.000 1.015 723 S CB -0.137 63.011 63.200 -0.088 0.000 0.912 723 S HN 0.534 nan 8.310 nan 0.000 0.541 724 N N -0.672 117.974 118.700 -0.092 0.000 2.708 724 N HA -0.167 4.584 4.740 0.018 0.000 0.255 724 N C -0.887 174.564 175.510 -0.099 0.000 1.046 724 N CA 0.993 54.002 53.050 -0.068 0.000 0.715 724 N CB -1.647 36.822 38.487 -0.030 0.000 0.895 724 N HN 0.840 nan 8.380 nan 0.000 0.545 725 C N 0.999 120.195 119.300 -0.173 0.000 2.716 725 C HA 0.439 4.910 4.460 0.018 0.000 0.366 725 C C 0.755 175.603 174.990 -0.236 0.000 1.073 725 C CA -0.001 58.828 59.018 -0.314 0.000 1.260 725 C CB 0.561 28.079 27.740 -0.370 0.000 1.755 725 C HN 0.548 nan 8.230 nan 0.000 0.475 726 T N 2.901 117.318 114.554 -0.229 0.000 2.855 726 T HA 0.119 4.480 4.350 0.018 0.000 0.314 726 T C 1.194 175.834 174.700 -0.099 0.000 1.077 726 T CA 0.091 62.109 62.100 -0.136 0.000 1.095 726 T CB 0.574 69.375 68.868 -0.113 0.000 0.987 726 T HN 0.763 nan 8.240 nan 0.000 0.546 727 N N 0.439 119.111 118.700 -0.046 0.000 2.309 727 N HA -0.114 4.637 4.740 0.018 0.000 0.182 727 N C 1.774 177.291 175.510 0.011 0.000 1.018 727 N CA 1.129 54.188 53.050 0.015 0.000 0.876 727 N CB -0.184 38.312 38.487 0.016 0.000 0.972 727 N HN 0.885 nan 8.380 nan 0.000 0.434 728 E N 1.000 121.181 120.200 -0.032 0.000 2.047 728 E HA -0.088 4.273 4.350 0.018 0.000 0.191 728 E C 2.035 178.596 176.600 -0.066 0.000 0.987 728 E CA 0.596 56.972 56.400 -0.041 0.000 0.799 728 E CB 0.016 29.694 29.700 -0.037 0.000 0.752 728 E HN 0.252 nan 8.360 nan 0.000 0.449 729 L N 0.077 121.234 121.223 -0.109 0.000 2.141 729 L HA -0.169 4.181 4.340 0.018 0.000 0.209 729 L C 2.499 179.290 176.870 -0.131 0.000 1.094 729 L CA 0.994 55.734 54.840 -0.166 0.000 0.763 729 L CB -0.409 41.404 42.059 -0.410 0.000 0.908 729 L HN 0.295 nan 8.230 nan 0.000 0.437 730 Y N -0.152 120.015 120.300 -0.221 0.000 2.314 730 Y HA -0.188 4.373 4.550 0.018 0.000 0.293 730 Y C 2.516 178.324 175.900 -0.153 0.000 1.129 730 Y CA 1.163 59.160 58.100 -0.172 0.000 1.201 730 Y CB 0.030 38.421 38.460 -0.115 0.000 0.999 730 Y HN 0.058 nan 8.280 nan 0.000 0.541 731 M N -0.518 118.969 119.600 -0.188 0.000 2.175 731 M HA -0.217 4.273 4.480 0.018 0.000 0.264 731 M C 2.370 178.516 176.300 -0.257 0.000 1.063 731 M CA 1.596 56.752 55.300 -0.239 0.000 1.119 731 M CB -1.131 31.403 32.600 -0.110 0.000 1.377 731 M HN 0.504 nan 8.290 nan 0.000 0.415 732 M N -0.189 119.292 119.600 -0.199 0.000 2.108 732 M HA -0.246 4.245 4.480 0.018 0.000 0.261 732 M C 2.135 178.241 176.300 -0.324 0.000 1.066 732 M CA 1.666 56.861 55.300 -0.174 0.000 1.107 732 M CB -0.083 32.470 32.600 -0.079 0.000 1.356 732 M HN 0.159 nan 8.290 nan 0.000 0.406 733 M N -0.327 118.986 119.600 -0.478 0.000 2.086 733 M HA -0.202 4.289 4.480 0.018 0.000 0.261 733 M C 2.142 177.716 176.300 -1.209 0.000 1.067 733 M CA 1.521 56.260 55.300 -0.936 0.000 1.116 733 M CB -0.469 31.560 32.600 -0.952 0.000 1.348 733 M HN 0.221 nan 8.290 nan 0.000 0.407 734 R N 0.542 120.559 120.500 -0.805 0.000 2.096 734 R HA -0.117 4.233 4.340 0.018 0.000 0.235 734 R C 1.536 177.664 176.300 -0.287 0.000 1.127 734 R CA 1.281 57.107 56.100 -0.457 0.000 0.968 734 R CB -1.095 28.955 30.300 -0.416 0.000 0.861 734 R HN 0.459 nan 8.270 nan 0.000 0.440 735 D N 0.213 120.456 120.400 -0.261 0.000 2.117 735 D HA -0.106 4.545 4.640 0.018 0.000 0.198 735 D C 1.931 178.180 176.300 -0.084 0.000 0.982 735 D CA 0.907 54.854 54.000 -0.089 0.000 0.828 735 D CB -0.390 40.365 40.800 -0.074 0.000 0.967 735 D HN 0.154 nan 8.370 nan 0.000 0.464 736 C N 0.345 119.488 119.300 -0.262 0.000 2.419 736 C HA -0.123 4.348 4.460 0.018 0.000 0.281 736 C C 1.648 176.537 174.990 -0.168 0.000 1.336 736 C CA -0.058 58.821 59.018 -0.231 0.000 1.770 736 C CB -0.962 26.560 27.740 -0.364 0.000 1.929 736 C HN 0.438 nan 8.230 nan 0.000 0.509 737 W N 0.205 121.292 121.300 -0.355 0.000 3.269 737 W HA 0.295 4.965 4.660 0.016 0.000 0.413 737 W C 0.783 177.212 176.519 -0.151 0.000 1.057 737 W CA -0.929 55.996 57.345 -0.699 0.000 1.953 737 W CB -1.779 27.115 29.460 -0.943 0.000 1.053 737 W HN 0.499 nan 8.180 nan 0.000 0.753 738 H N 0.269 119.439 119.070 0.167 0.000 3.001 738 H HA 0.184 4.751 4.556 0.018 0.000 0.334 738 H C 1.585 177.108 175.328 0.325 0.000 1.034 738 H CA 0.950 57.110 56.048 0.188 0.000 1.420 738 H CB 1.400 31.229 29.762 0.112 0.000 1.405 738 H HN 0.101 nan 8.280 nan 0.000 0.593 739 A N 4.318 127.330 122.820 0.319 0.000 2.015 739 A HA -0.019 4.312 4.320 0.018 0.000 0.219 739 A C 0.529 178.303 177.584 0.317 0.000 1.163 739 A CA 0.895 53.130 52.037 0.330 0.000 0.646 739 A CB 0.059 19.177 19.000 0.197 0.000 0.806 739 A HN 0.380 nan 8.150 nan 0.000 0.448 740 V N 0.738 120.908 119.914 0.428 0.000 2.348 740 V HA 0.171 4.301 4.120 0.018 0.000 0.270 740 V C -1.615 174.556 176.094 0.130 0.000 1.037 740 V CA -1.124 61.301 62.300 0.208 0.000 0.872 740 V CB 1.101 32.998 31.823 0.123 0.000 1.002 740 V HN 0.179 nan 8.190 nan 0.000 0.464 741 P HA -0.225 nan 4.420 nan 0.000 0.216 741 P C 1.878 179.200 177.300 0.035 0.000 1.154 741 P CA 2.001 65.156 63.100 0.092 0.000 0.865 741 P CB 0.153 31.891 31.700 0.064 0.000 0.789 742 S N -1.739 113.960 115.700 -0.001 0.000 2.474 742 S HA -0.130 4.350 4.470 0.018 0.000 0.235 742 S C 1.686 176.234 174.600 -0.087 0.000 0.997 742 S CA 0.780 58.962 58.200 -0.030 0.000 0.949 742 S CB -0.846 62.339 63.200 -0.026 0.000 0.766 742 S HN 0.109 nan 8.310 nan 0.000 0.517 743 Q N 0.682 120.378 119.800 -0.174 0.000 2.360 743 Q HA 0.285 4.636 4.340 0.018 0.000 0.202 743 Q C 0.278 176.123 176.000 -0.259 0.000 0.915 743 Q CA 0.153 55.753 55.803 -0.340 0.000 0.943 743 Q CB 0.072 28.332 28.738 -0.797 0.000 1.064 743 Q HN 0.629 nan 8.270 nan 0.000 0.511 744 R N 1.905 122.346 120.500 -0.098 0.000 2.582 744 R HA 0.227 4.577 4.340 0.018 0.000 0.271 744 R C -2.001 174.258 176.300 -0.067 0.000 1.078 744 R CA -1.362 54.727 56.100 -0.018 0.000 1.127 744 R CB -0.021 30.311 30.300 0.053 0.000 1.038 744 R HN 0.009 nan 8.270 nan 0.000 0.500 745 P HA 0.027 nan 4.420 nan 0.000 0.274 745 P C -0.504 176.688 177.300 -0.179 0.000 1.256 745 P CA -0.300 62.735 63.100 -0.109 0.000 0.795 745 P CB 0.642 32.282 31.700 -0.100 0.000 1.038 746 T N -2.931 111.520 114.554 -0.171 0.000 2.912 746 T HA 0.337 4.698 4.350 0.018 0.000 0.280 746 T C 1.017 175.541 174.700 -0.293 0.000 0.989 746 T CA -0.383 61.585 62.100 -0.220 0.000 0.995 746 T CB 0.165 68.974 68.868 -0.099 0.000 1.077 746 T HN 0.076 nan 8.240 nan 0.000 0.531 747 F N 0.229 120.099 119.950 -0.132 0.000 2.234 747 F HA 0.165 4.704 4.527 0.020 0.000 0.299 747 F C 2.570 178.277 175.800 -0.156 0.000 1.087 747 F CA 0.925 58.799 58.000 -0.209 0.000 1.340 747 F CB -0.414 38.440 39.000 -0.243 0.000 1.031 747 F HN 0.633 nan 8.300 nan 0.000 0.500 748 K N 0.404 120.828 120.400 0.041 0.000 2.032 748 K HA -0.237 4.093 4.320 0.018 0.000 0.209 748 K C 1.990 178.595 176.600 0.008 0.000 1.048 748 K CA 1.776 58.073 56.287 0.016 0.000 0.927 748 K CB -0.163 32.337 32.500 -0.000 0.000 0.712 748 K HN 0.316 nan 8.250 nan 0.000 0.441 749 Q N 0.405 120.194 119.800 -0.019 0.000 2.084 749 Q HA -0.139 4.212 4.340 0.018 0.000 0.202 749 Q C 2.269 178.270 176.000 0.002 0.000 0.978 749 Q CA 1.502 57.296 55.803 -0.015 0.000 0.844 749 Q CB -0.102 28.613 28.738 -0.039 0.000 0.898 749 Q HN 0.324 nan 8.270 nan 0.000 0.426 750 L N -0.150 121.058 121.223 -0.025 0.000 2.046 750 L HA -0.188 4.163 4.340 0.018 0.000 0.208 750 L C 2.363 179.286 176.870 0.087 0.000 1.077 750 L CA 0.720 55.567 54.840 0.012 0.000 0.747 750 L CB -0.494 41.511 42.059 -0.089 0.000 0.896 750 L HN 0.098 nan 8.230 nan 0.000 0.432 751 V N 0.016 119.971 119.914 0.069 0.000 2.255 751 V HA -0.307 3.824 4.120 0.018 0.000 0.247 751 V C 2.408 178.635 176.094 0.221 0.000 1.051 751 V CA 2.000 64.376 62.300 0.126 0.000 1.018 751 V CB -0.471 31.372 31.823 0.033 0.000 0.641 751 V HN 0.472 nan 8.190 nan 0.000 0.445 752 E N -0.221 120.058 120.200 0.132 0.000 2.058 752 E HA -0.240 4.120 4.350 0.018 0.000 0.194 752 E C 2.006 178.664 176.600 0.097 0.000 0.997 752 E CA 1.548 58.014 56.400 0.110 0.000 0.801 752 E CB -0.233 29.505 29.700 0.063 0.000 0.746 752 E HN 0.623 nan 8.360 nan 0.000 0.450 753 D N 0.780 121.232 120.400 0.086 0.000 2.097 753 D HA -0.139 4.512 4.640 0.018 0.000 0.195 753 D C 2.156 178.513 176.300 0.094 0.000 0.989 753 D CA 0.874 54.917 54.000 0.071 0.000 0.827 753 D CB -0.256 40.579 40.800 0.058 0.000 0.966 753 D HN 0.149 nan 8.370 nan 0.000 0.456 754 L N 0.650 121.971 121.223 0.162 0.000 2.083 754 L HA -0.195 4.156 4.340 0.018 0.000 0.209 754 L C 2.203 179.129 176.870 0.094 0.000 1.083 754 L CA 1.048 56.009 54.840 0.202 0.000 0.752 754 L CB -0.309 41.968 42.059 0.363 0.000 0.899 754 L HN -0.030 nan 8.230 nan 0.000 0.433 755 D N 0.154 120.608 120.400 0.091 0.000 2.104 755 D HA -0.254 4.397 4.640 0.018 0.000 0.194 755 D C 2.308 178.540 176.300 -0.113 0.000 0.994 755 D CA 1.394 55.294 54.000 -0.166 0.000 0.830 755 D CB 0.044 40.851 40.800 0.012 0.000 0.959 755 D HN 0.069 nan 8.370 nan 0.000 0.452 756 R N 0.045 120.531 120.500 -0.024 0.000 2.073 756 R HA -0.099 4.252 4.340 0.018 0.000 0.234 756 R C 2.524 178.811 176.300 -0.022 0.000 1.134 756 R CA 1.453 57.541 56.100 -0.020 0.000 0.952 756 R CB -0.441 29.861 30.300 0.003 0.000 0.850 756 R HN 0.284 nan 8.270 nan 0.000 0.433 757 I N 0.551 121.119 120.570 -0.003 0.000 2.208 757 I HA -0.270 3.911 4.170 0.018 0.000 0.245 757 I C 2.318 178.431 176.117 -0.007 0.000 1.097 757 I CA 1.028 62.331 61.300 0.006 0.000 1.363 757 I CB -0.189 37.832 38.000 0.035 0.000 1.051 757 I HN 0.085 nan 8.210 nan 0.000 0.413 758 V N 1.142 121.034 119.914 -0.037 0.000 2.287 758 V HA -0.346 3.785 4.120 0.018 0.000 0.248 758 V C 2.745 178.805 176.094 -0.058 0.000 1.053 758 V CA 2.142 64.407 62.300 -0.059 0.000 1.027 758 V CB -1.006 30.715 31.823 -0.170 0.000 0.646 758 V HN 0.530 nan 8.190 nan 0.000 0.447 759 A N -0.779 121.997 122.820 -0.074 0.000 1.978 759 A HA -0.157 4.174 4.320 0.018 0.000 0.220 759 A C 2.117 179.683 177.584 -0.030 0.000 1.170 759 A CA 1.823 53.828 52.037 -0.054 0.000 0.636 759 A CB -0.438 18.530 19.000 -0.054 0.000 0.810 759 A HN 0.554 nan 8.150 nan 0.000 0.448 760 L N -0.913 120.296 121.223 -0.023 0.000 2.554 760 L HA 0.063 4.413 4.340 0.018 0.000 0.225 760 L C 0.306 177.172 176.870 -0.007 0.000 1.104 760 L CA -0.060 54.772 54.840 -0.013 0.000 0.866 760 L CB -0.062 41.991 42.059 -0.011 0.000 1.047 760 L HN 0.125 nan 8.230 nan 0.000 0.468 761 T N 0.194 114.746 114.554 -0.002 0.000 2.884 761 T HA 0.083 4.444 4.350 0.018 0.000 0.298 761 T C 0.350 175.053 174.700 0.006 0.000 0.998 761 T CA 0.069 62.174 62.100 0.008 0.000 1.124 761 T CB 1.497 70.381 68.868 0.028 0.000 0.931 761 T HN 0.071 nan 8.240 nan 0.000 0.531 762 S N 2.163 117.867 115.700 0.006 0.000 2.565 762 S HA 0.159 4.640 4.470 0.018 0.000 0.274 762 S C 0.855 175.460 174.600 0.009 0.000 1.309 762 S CA -0.908 57.295 58.200 0.004 0.000 1.043 762 S CB 0.090 63.290 63.200 0.001 0.000 0.939 762 S HN 0.735 nan 8.310 nan 0.000 0.504 763 N N 2.095 120.798 118.700 0.006 0.000 2.320 763 N HA 0.156 4.907 4.740 0.018 0.000 0.237 763 N C 0.206 175.719 175.510 0.004 0.000 1.129 763 N CA -0.262 52.793 53.050 0.008 0.000 0.854 763 N CB 0.286 38.778 38.487 0.008 0.000 1.083 763 N HN 0.547 nan 8.380 nan 0.000 0.504 764 Q N -3.934 115.867 119.800 0.003 0.000 2.284 764 Q HA -0.298 4.052 4.340 0.018 0.000 0.205 764 Q C 0.813 176.812 176.000 -0.001 0.000 0.682 764 Q CA 1.852 57.655 55.803 -0.000 0.000 1.401 764 Q CB -2.705 26.032 28.738 -0.001 0.000 1.643 764 Q HN 0.979 nan 8.270 nan 0.000 0.717 765 E N 0.000 120.199 120.200 -0.001 0.000 2.725 765 E HA 0.000 4.361 4.350 0.018 0.000 0.291 765 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 765 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 765 E HN 0.000 nan 8.360 nan 0.000 0.440