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 2pwl_1_B DATA FIRST_RESID 468 DATA SEQUENCE LPEDPKWEFP RDKLTLGKPL GEGAFGQVVM AEAVGIDKDK PKEAVTVAVK DATA SEQUENCE MLKDDATEKD LSDLVSEMEM MKMIGKHKNI IHLLGACTQD GPLYVIVEYA DATA SEQUENCE SKGNLREYLR ARRPPGXXXX XXXXXXXXEQ MTFKDLVSCT YQLARGMEYL DATA SEQUENCE ASQKCIHRDL AARNVLVTEN NVMKIADFGL ARDINNIDYY KKTTNGRLPV DATA SEQUENCE KWMAPEALFD RVYTHQSDVW SFGVLMWEIF TLGGSPYPGI PVEELFKLLK DATA SEQUENCE EGHRMDKPAN CTNELYMMMR DCWHAVPSQR PTFKQLVEDL DRILTLTT 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 468 L HA 0.000 nan 4.340 nan 0.000 0.249 468 L C 0.000 176.867 176.870 -0.005 0.000 1.165 468 L CA 0.000 54.832 54.840 -0.013 0.000 0.813 468 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 469 P HA 0.163 nan 4.420 nan 0.000 0.270 469 P C -0.938 176.373 177.300 0.018 0.000 1.223 469 P CA -0.243 62.861 63.100 0.007 0.000 0.785 469 P CB 0.522 32.227 31.700 0.007 0.000 0.923 470 E N 0.902 121.117 120.200 0.024 0.000 2.249 470 E HA 0.218 4.568 4.350 -0.000 0.000 0.280 470 E C -0.581 176.054 176.600 0.058 0.000 1.016 470 E CA -0.194 56.228 56.400 0.037 0.000 0.830 470 E CB 0.731 30.448 29.700 0.028 0.000 1.081 470 E HN 0.314 nan 8.360 nan 0.000 0.395 471 D N 4.051 124.504 120.400 0.087 0.000 2.405 471 D HA 0.180 4.820 4.640 -0.000 0.000 0.264 471 D C -2.082 174.305 176.300 0.144 0.000 1.240 471 D CA -2.149 51.932 54.000 0.135 0.000 0.893 471 D CB 1.262 42.181 40.800 0.199 0.000 1.198 471 D HN 0.096 nan 8.370 nan 0.000 0.514 472 P HA -0.232 nan 4.420 nan 0.000 0.217 472 P C 1.402 178.725 177.300 0.039 0.000 1.158 472 P CA 1.748 64.882 63.100 0.055 0.000 0.887 472 P CB 0.188 31.904 31.700 0.026 0.000 0.792 473 K N -1.764 118.631 120.400 -0.009 0.000 2.152 473 K HA -0.168 4.152 4.320 -0.000 0.000 0.206 473 K C 1.670 178.135 176.600 -0.226 0.000 1.048 473 K CA 1.667 57.858 56.287 -0.160 0.000 0.933 473 K CB -1.092 31.244 32.500 -0.274 0.000 0.721 473 K HN 0.293 nan 8.250 nan 0.000 0.447 474 W N 1.524 122.845 121.300 0.036 0.000 3.013 474 W HA 0.218 4.878 4.660 0.000 0.000 0.280 474 W C 0.361 176.926 176.519 0.076 0.000 1.249 474 W CA -0.805 56.563 57.345 0.039 0.000 1.577 474 W CB 0.404 29.873 29.460 0.014 0.000 1.057 474 W HN 0.026 nan 8.180 nan 0.000 0.613 475 E N 0.971 121.334 120.200 0.272 0.000 2.415 475 E HA 0.093 4.443 4.350 -0.000 0.000 0.262 475 E C -1.167 175.597 176.600 0.273 0.000 1.038 475 E CA 0.234 56.768 56.400 0.223 0.000 0.921 475 E CB 0.234 30.013 29.700 0.132 0.000 0.950 475 E HN -0.056 nan 8.360 nan 0.000 0.438 476 F N 4.568 124.570 119.950 0.087 0.000 2.561 476 F HA 0.444 4.970 4.527 -0.000 0.000 0.313 476 F C -2.340 173.499 175.800 0.064 0.000 1.126 476 F CA -2.670 55.374 58.000 0.074 0.000 0.918 476 F CB 1.743 40.796 39.000 0.089 0.000 1.199 476 F HN 0.384 nan 8.300 nan 0.000 0.444 477 P HA 0.158 nan 4.420 nan 0.000 0.258 477 P C 0.215 177.349 177.300 -0.277 0.000 1.187 477 P CA 0.327 63.175 63.100 -0.420 0.000 0.767 477 P CB 0.540 31.945 31.700 -0.490 0.000 0.770 478 R N 2.762 123.232 120.500 -0.050 0.000 2.105 478 R HA -0.146 4.194 4.340 -0.000 0.000 0.239 478 R C 1.500 177.825 176.300 0.041 0.000 1.135 478 R CA 1.725 57.867 56.100 0.071 0.000 0.967 478 R CB -0.375 29.968 30.300 0.072 0.000 0.861 478 R HN 0.625 nan 8.270 nan 0.000 0.442 479 D N 0.284 120.668 120.400 -0.028 0.000 2.348 479 D HA -0.109 4.531 4.640 -0.000 0.000 0.216 479 D C 1.450 177.733 176.300 -0.028 0.000 0.970 479 D CA 1.119 55.107 54.000 -0.020 0.000 0.889 479 D CB -0.005 40.774 40.800 -0.035 0.000 0.912 479 D HN 0.255 nan 8.370 nan 0.000 0.524 480 K N 0.189 120.537 120.400 -0.087 0.000 2.374 480 K HA 0.264 4.584 4.320 -0.000 0.000 0.196 480 K C 0.744 177.449 176.600 0.175 0.000 1.023 480 K CA -0.112 56.144 56.287 -0.051 0.000 1.103 480 K CB -0.197 32.105 32.500 -0.330 0.000 0.848 480 K HN 0.178 nan 8.250 nan 0.000 0.528 481 L N 0.780 122.127 121.223 0.207 0.000 2.317 481 L HA 0.570 4.910 4.340 -0.000 0.000 0.281 481 L C -0.875 176.059 176.870 0.106 0.000 1.024 481 L CA -0.071 54.914 54.840 0.242 0.000 0.810 481 L CB 2.489 44.736 42.059 0.313 0.000 1.240 481 L HN 0.042 nan 8.230 nan 0.000 0.427 482 T N 5.938 120.523 114.554 0.052 0.000 2.892 482 T HA 0.467 4.817 4.350 -0.000 0.000 0.311 482 T C -0.228 174.448 174.700 -0.039 0.000 1.033 482 T CA -0.414 61.691 62.100 0.009 0.000 0.991 482 T CB 0.411 69.283 68.868 0.008 0.000 0.981 482 T HN 0.419 nan 8.240 nan 0.000 0.457 483 L N 2.636 123.821 121.223 -0.063 0.000 2.456 483 L HA 0.559 4.898 4.340 -0.000 0.000 0.272 483 L C 1.213 178.036 176.870 -0.078 0.000 1.189 483 L CA -0.061 54.715 54.840 -0.108 0.000 0.846 483 L CB 0.281 42.260 42.059 -0.134 0.000 1.111 483 L HN 0.746 nan 8.230 nan 0.000 0.475 484 G N 1.885 110.630 108.800 -0.091 0.000 3.264 484 G HA2 0.274 4.234 3.960 -0.000 0.000 0.168 484 G HA3 0.274 4.234 3.960 -0.000 0.000 0.168 484 G C -0.997 173.864 174.900 -0.066 0.000 1.145 484 G CA -0.606 44.449 45.100 -0.075 0.000 0.855 484 G HN 0.518 nan 8.290 nan 0.000 0.629 485 K N 1.928 122.292 120.400 -0.061 0.000 2.350 485 K HA 0.250 4.570 4.320 -0.000 0.000 0.279 485 K C -2.060 174.514 176.600 -0.043 0.000 1.027 485 K CA -1.087 55.174 56.287 -0.043 0.000 0.969 485 K CB 0.895 33.375 32.500 -0.033 0.000 0.954 485 K HN 0.135 nan 8.250 nan 0.000 0.474 486 P HA -0.005 nan 4.420 nan 0.000 0.271 486 P C -0.073 177.222 177.300 -0.009 0.000 1.218 486 P CA 0.085 63.171 63.100 -0.024 0.000 0.780 486 P CB 0.781 32.470 31.700 -0.018 0.000 0.901 487 L N 0.443 121.665 121.223 -0.002 0.000 2.575 487 L HA 0.411 4.750 4.340 -0.000 0.000 0.228 487 L C 1.128 178.003 176.870 0.008 0.000 1.075 487 L CA 0.467 55.319 54.840 0.020 0.000 0.867 487 L CB 0.036 42.123 42.059 0.048 0.000 1.097 487 L HN 0.651 nan 8.230 nan 0.000 0.485 488 G N -0.002 108.794 108.800 -0.007 0.000 2.226 488 G HA2 0.321 4.281 3.960 -0.000 0.000 0.257 488 G HA3 0.321 4.281 3.960 -0.000 0.000 0.257 488 G C -0.965 173.916 174.900 -0.031 0.000 1.732 488 G CA -0.402 44.689 45.100 -0.015 0.000 0.914 488 G HN -0.023 nan 8.290 nan 0.000 0.742 489 E N -0.267 119.915 120.200 -0.030 0.000 2.366 489 E HA 0.805 5.155 4.350 -0.000 0.000 0.266 489 E C 0.915 177.476 176.600 -0.064 0.000 1.051 489 E CA 0.403 56.779 56.400 -0.040 0.000 0.884 489 E CB 1.646 31.332 29.700 -0.023 0.000 1.006 489 E HN 2.010 nan 8.360 nan 0.000 0.417 490 G N -1.380 107.360 108.800 -0.099 0.000 3.222 490 G HA2 0.589 4.549 3.960 -0.000 0.000 0.263 490 G HA3 0.589 4.549 3.960 -0.000 0.000 0.263 490 G C 1.154 175.968 174.900 -0.143 0.000 1.312 490 G CA 0.558 45.571 45.100 -0.144 0.000 0.934 490 G HN 1.130 nan 8.290 nan 0.000 0.577 491 A N -0.527 122.178 122.820 -0.192 0.000 1.849 491 A HA 0.089 4.409 4.320 -0.000 0.000 0.217 491 A C 1.664 179.248 177.584 -0.001 0.000 1.202 491 A CA 2.597 54.581 52.037 -0.089 0.000 0.629 491 A CB -0.767 18.204 19.000 -0.048 0.000 0.834 491 A HN 1.246 nan 8.150 nan 0.000 0.447 492 F N -2.990 116.956 119.950 -0.007 0.000 2.772 492 F HA 0.642 5.169 4.527 -0.000 0.000 0.316 492 F C 0.420 176.222 175.800 0.004 0.000 1.114 492 F CA -0.475 57.523 58.000 -0.003 0.000 1.191 492 F CB -0.157 38.838 39.000 -0.009 0.000 1.065 492 F HN 0.338 nan 8.300 nan 0.000 0.534 493 G N 0.300 108.976 108.800 -0.207 0.000 2.682 493 G HA2 0.519 4.479 3.960 -0.000 0.000 0.303 493 G HA3 0.519 4.479 3.960 -0.000 0.000 0.303 493 G C -2.287 172.555 174.900 -0.096 0.000 1.341 493 G CA -0.840 44.200 45.100 -0.101 0.000 0.784 493 G HN 0.273 nan 8.290 nan 0.000 0.497 494 Q N -0.439 119.334 119.800 -0.046 0.000 2.289 494 Q HA 0.601 4.941 4.340 -0.000 0.000 0.270 494 Q C -1.841 174.140 176.000 -0.033 0.000 1.038 494 Q CA -0.621 55.161 55.803 -0.035 0.000 0.812 494 Q CB 2.763 31.498 28.738 -0.004 0.000 1.300 494 Q HN 0.418 nan 8.270 nan 0.000 0.427 495 V N 4.160 124.051 119.914 -0.039 0.000 2.417 495 V HA 0.582 4.702 4.120 -0.000 0.000 0.291 495 V C -0.252 175.824 176.094 -0.031 0.000 1.024 495 V CA -0.591 61.690 62.300 -0.031 0.000 0.861 495 V CB 1.466 33.278 31.823 -0.020 0.000 0.985 495 V HN 0.608 nan 8.190 nan 0.000 0.436 496 V N 3.007 122.889 119.914 -0.053 0.000 2.823 496 V HA 0.676 4.796 4.120 -0.000 0.000 0.312 496 V C -0.266 175.774 176.094 -0.089 0.000 1.072 496 V CA -0.903 61.356 62.300 -0.069 0.000 0.937 496 V CB 1.954 33.721 31.823 -0.093 0.000 1.013 496 V HN 0.861 nan 8.190 nan 0.000 0.430 497 M N 3.327 122.864 119.600 -0.104 0.000 2.240 497 M HA 0.706 5.186 4.480 -0.000 0.000 0.333 497 M C -0.001 176.196 176.300 -0.172 0.000 1.110 497 M CA 0.537 55.727 55.300 -0.184 0.000 1.173 497 M CB 1.150 33.606 32.600 -0.241 0.000 1.458 497 M HN 1.317 nan 8.290 nan 0.000 0.458 498 A N 1.894 124.599 122.820 -0.192 0.000 2.586 498 A HA 0.690 5.009 4.320 -0.000 0.000 0.290 498 A C -1.325 176.186 177.584 -0.122 0.000 1.086 498 A CA -0.318 51.635 52.037 -0.140 0.000 0.665 498 A CB 0.986 19.906 19.000 -0.133 0.000 1.279 498 A HN 0.812 nan 8.150 nan 0.000 0.423 499 E N -0.145 120.014 120.200 -0.069 0.000 2.145 499 E HA 0.696 5.046 4.350 -0.000 0.000 0.270 499 E C -0.394 176.218 176.600 0.020 0.000 0.906 499 E CA -0.441 55.938 56.400 -0.036 0.000 0.761 499 E CB 1.519 31.206 29.700 -0.021 0.000 1.116 499 E HN 2.260 nan 8.360 nan 0.000 0.408 500 A N 1.759 124.590 122.820 0.017 0.000 2.277 500 A HA 0.711 5.031 4.320 -0.000 0.000 0.318 500 A C 0.327 178.017 177.584 0.177 0.000 1.339 500 A CA 0.062 52.160 52.037 0.101 0.000 0.875 500 A CB 0.220 19.107 19.000 -0.189 0.000 1.158 500 A HN 1.778 nan 8.150 nan 0.000 0.514 501 V N 2.383 122.451 119.914 0.257 0.000 2.427 501 V HA 0.530 4.650 4.120 -0.000 0.000 0.268 501 V C 1.334 177.566 176.094 0.230 0.000 1.046 501 V CA 0.778 63.184 62.300 0.177 0.000 0.970 501 V CB 0.079 31.964 31.823 0.105 0.000 1.001 501 V HN 2.243 nan 8.190 nan 0.000 0.476 502 G N 3.634 112.534 108.800 0.167 0.000 2.143 502 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.249 502 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.249 502 G C 0.829 175.869 174.900 0.233 0.000 0.981 502 G CA 0.840 46.037 45.100 0.161 0.000 0.665 502 G HN 1.626 nan 8.290 nan 0.000 0.528 503 I N 1.580 122.291 120.570 0.235 0.000 2.286 503 I HA 0.182 4.352 4.170 -0.000 0.000 0.248 503 I C 1.637 177.798 176.117 0.073 0.000 1.115 503 I CA 1.917 63.292 61.300 0.125 0.000 1.392 503 I CB -0.317 37.565 38.000 -0.196 0.000 1.065 503 I HN 0.517 nan 8.210 nan 0.000 0.418 504 D N 1.113 121.547 120.400 0.057 0.000 2.422 504 D HA 0.166 4.806 4.640 -0.000 0.000 0.227 504 D C 1.005 177.332 176.300 0.046 0.000 1.190 504 D CA -0.413 53.611 54.000 0.041 0.000 0.905 504 D CB -0.383 40.437 40.800 0.032 0.000 1.034 504 D HN 0.411 nan 8.370 nan 0.000 0.507 505 K N 0.455 120.880 120.400 0.042 0.000 2.589 505 K HA -0.014 4.306 4.320 -0.000 0.000 0.195 505 K C 1.931 178.543 176.600 0.021 0.000 1.040 505 K CA 1.051 57.358 56.287 0.034 0.000 0.950 505 K CB 0.023 32.536 32.500 0.022 0.000 0.781 505 K HN 0.671 nan 8.250 nan 0.000 0.486 506 D N 1.468 121.880 120.400 0.019 0.000 2.162 506 D HA -0.039 4.601 4.640 -0.000 0.000 0.205 506 D C 1.304 177.613 176.300 0.015 0.000 0.964 506 D CA 1.208 55.215 54.000 0.012 0.000 0.847 506 D CB -0.124 40.682 40.800 0.010 0.000 0.988 506 D HN 0.276 nan 8.370 nan 0.000 0.480 507 K N 1.014 121.428 120.400 0.022 0.000 2.602 507 K HA 0.584 4.904 4.320 -0.000 0.000 0.201 507 K C -2.057 174.563 176.600 0.033 0.000 1.070 507 K CA -0.855 55.446 56.287 0.023 0.000 1.026 507 K CB 0.438 32.951 32.500 0.022 0.000 1.534 507 K HN 0.138 nan 8.250 nan 0.000 0.560 508 P HA -0.196 nan 4.420 nan 0.000 0.219 508 P C 1.381 178.704 177.300 0.039 0.000 1.144 508 P CA 2.041 65.163 63.100 0.038 0.000 0.806 508 P CB 0.364 32.078 31.700 0.024 0.000 0.771 509 K N -1.901 118.517 120.400 0.031 0.000 2.358 509 K HA 0.380 4.700 4.320 -0.000 0.000 0.200 509 K C 0.891 177.510 176.600 0.033 0.000 1.030 509 K CA 0.722 57.026 56.287 0.028 0.000 1.097 509 K CB -0.904 31.607 32.500 0.018 0.000 0.862 509 K HN 0.294 nan 8.250 nan 0.000 0.534 510 E N 0.416 120.638 120.200 0.036 0.000 2.316 510 E HA 0.619 4.969 4.350 -0.000 0.000 0.275 510 E C 0.085 176.711 176.600 0.043 0.000 1.029 510 E CA -0.236 56.184 56.400 0.034 0.000 0.871 510 E CB 0.870 30.588 29.700 0.029 0.000 1.022 510 E HN 0.876 nan 8.360 nan 0.000 0.418 511 A N 2.669 125.509 122.820 0.034 0.000 2.316 511 A HA 0.533 4.853 4.320 -0.000 0.000 0.311 511 A C -0.085 177.510 177.584 0.020 0.000 1.339 511 A CA -0.363 51.695 52.037 0.034 0.000 0.960 511 A CB -0.018 18.996 19.000 0.023 0.000 1.152 511 A HN 0.648 nan 8.150 nan 0.000 0.547 512 V N 3.097 123.022 119.914 0.018 0.000 2.439 512 V HA 0.260 4.380 4.120 -0.000 0.000 0.282 512 V C 0.781 176.862 176.094 -0.022 0.000 1.039 512 V CA -0.339 61.964 62.300 0.005 0.000 0.913 512 V CB 1.484 33.310 31.823 0.005 0.000 0.983 512 V HN 0.860 nan 8.190 nan 0.000 0.460 513 T N 5.357 119.896 114.554 -0.026 0.000 2.870 513 T HA 0.470 4.820 4.350 -0.000 0.000 0.300 513 T C 0.013 174.675 174.700 -0.063 0.000 0.989 513 T CA -0.036 62.006 62.100 -0.097 0.000 1.139 513 T CB 0.853 69.634 68.868 -0.145 0.000 0.920 513 T HN 0.780 nan 8.240 nan 0.000 0.537 514 V N 0.014 119.856 119.914 -0.119 0.000 3.156 514 V HA 1.030 5.149 4.120 -0.000 0.000 0.310 514 V C -0.786 175.275 176.094 -0.054 0.000 1.234 514 V CA -1.585 60.696 62.300 -0.033 0.000 1.065 514 V CB 1.631 33.411 31.823 -0.071 0.000 1.088 514 V HN 0.942 nan 8.190 nan 0.000 0.451 515 A N 0.378 123.218 122.820 0.034 0.000 2.342 515 A HA 0.901 5.221 4.320 -0.000 0.000 0.323 515 A C -0.857 176.714 177.584 -0.022 0.000 1.125 515 A CA -0.698 51.361 52.037 0.038 0.000 0.785 515 A CB 1.632 20.713 19.000 0.134 0.000 1.221 515 A HN 1.433 nan 8.150 nan 0.000 0.463 516 V N 2.428 122.309 119.914 -0.055 0.000 2.531 516 V HA 0.416 4.536 4.120 -0.000 0.000 0.301 516 V C -0.060 176.005 176.094 -0.048 0.000 1.034 516 V CA -0.637 61.617 62.300 -0.078 0.000 0.865 516 V CB 1.654 33.361 31.823 -0.192 0.000 0.995 516 V HN 0.934 nan 8.190 nan 0.000 0.424 517 K N 6.349 126.750 120.400 0.002 0.000 2.185 517 K HA 0.856 5.176 4.320 -0.000 0.000 0.269 517 K C -0.535 176.120 176.600 0.092 0.000 0.987 517 K CA -0.541 55.761 56.287 0.025 0.000 0.865 517 K CB 1.251 33.769 32.500 0.029 0.000 1.090 517 K HN 0.844 nan 8.250 nan 0.000 0.450 518 M N 2.254 121.912 119.600 0.097 0.000 2.755 518 M HA 0.404 4.884 4.480 -0.000 0.000 0.273 518 M C -1.346 175.030 176.300 0.125 0.000 1.278 518 M CA -1.135 54.270 55.300 0.175 0.000 0.819 518 M CB 0.962 33.723 32.600 0.269 0.000 1.694 518 M HN 0.317 nan 8.290 nan 0.000 0.460 519 L N 1.609 122.910 121.223 0.131 0.000 2.464 519 L HA 0.369 4.709 4.340 -0.000 0.000 0.264 519 L C 0.189 177.106 176.870 0.079 0.000 1.199 519 L CA -0.342 54.560 54.840 0.104 0.000 0.818 519 L CB 0.398 42.509 42.059 0.086 0.000 1.102 519 L HN 0.683 nan 8.230 nan 0.000 0.473 520 K N 0.385 120.822 120.400 0.062 0.000 2.090 520 K HA 0.082 4.402 4.320 -0.000 0.000 0.249 520 K C 0.313 176.938 176.600 0.043 0.000 0.995 520 K CA -0.690 55.623 56.287 0.043 0.000 0.914 520 K CB 0.859 33.377 32.500 0.031 0.000 1.057 520 K HN 0.414 nan 8.250 nan 0.000 0.462 521 D N 1.239 121.660 120.400 0.035 0.000 2.218 521 D HA -0.148 4.492 4.640 -0.000 0.000 0.204 521 D C 0.469 176.785 176.300 0.027 0.000 0.976 521 D CA 1.237 55.256 54.000 0.031 0.000 0.853 521 D CB 0.087 40.903 40.800 0.026 0.000 0.939 521 D HN 0.553 nan 8.370 nan 0.000 0.481 522 D N -0.721 119.695 120.400 0.027 0.000 2.491 522 D HA 0.216 4.855 4.640 -0.000 0.000 0.228 522 D C 0.085 176.403 176.300 0.031 0.000 1.183 522 D CA -0.405 53.609 54.000 0.025 0.000 0.827 522 D CB -0.537 40.276 40.800 0.021 0.000 0.989 522 D HN 0.091 nan 8.370 nan 0.000 0.494 523 A N 0.639 123.481 122.820 0.037 0.000 2.466 523 A HA 0.489 4.809 4.320 -0.000 0.000 0.238 523 A C 0.891 178.496 177.584 0.035 0.000 1.074 523 A CA 0.053 52.118 52.037 0.047 0.000 0.774 523 A CB 0.102 19.136 19.000 0.057 0.000 1.015 523 A HN 0.405 nan 8.150 nan 0.000 0.498 524 T N -1.558 113.019 114.554 0.037 0.000 2.948 524 T HA 0.409 4.759 4.350 -0.000 0.000 0.285 524 T C 0.902 175.609 174.700 0.012 0.000 1.019 524 T CA 0.128 62.240 62.100 0.021 0.000 1.013 524 T CB 1.293 70.172 68.868 0.019 0.000 1.117 524 T HN 0.735 nan 8.240 nan 0.000 0.533 525 E N 0.231 120.431 120.200 -0.000 0.000 2.085 525 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 525 E C 1.857 178.442 176.600 -0.026 0.000 0.994 525 E CA 1.276 57.669 56.400 -0.012 0.000 0.801 525 E CB -0.092 29.599 29.700 -0.015 0.000 0.743 525 E HN 0.603 nan 8.360 nan 0.000 0.453 526 K N 1.124 121.507 120.400 -0.029 0.000 2.103 526 K HA -0.172 4.148 4.320 -0.000 0.000 0.207 526 K C 1.567 178.116 176.600 -0.084 0.000 1.048 526 K CA 1.965 58.218 56.287 -0.056 0.000 0.930 526 K CB -0.236 32.239 32.500 -0.043 0.000 0.716 526 K HN 0.176 nan 8.250 nan 0.000 0.444 527 D N 0.074 120.460 120.400 -0.023 0.000 2.117 527 D HA -0.166 4.474 4.640 -0.000 0.000 0.197 527 D C 1.794 178.079 176.300 -0.024 0.000 0.987 527 D CA 1.023 55.038 54.000 0.024 0.000 0.829 527 D CB -0.272 40.608 40.800 0.133 0.000 0.961 527 D HN 0.154 nan 8.370 nan 0.000 0.460 528 L N 1.306 122.522 121.223 -0.011 0.000 1.994 528 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 528 L C 2.277 179.104 176.870 -0.072 0.000 1.071 528 L CA 2.135 56.966 54.840 -0.016 0.000 0.745 528 L CB -1.023 41.029 42.059 -0.011 0.000 0.892 528 L HN 0.047 nan 8.230 nan 0.000 0.431 529 S N -2.012 113.628 115.700 -0.099 0.000 2.447 529 S HA -0.140 4.330 4.470 -0.000 0.000 0.233 529 S C 1.680 176.158 174.600 -0.202 0.000 1.006 529 S CA 0.960 59.087 58.200 -0.121 0.000 0.957 529 S CB -0.645 62.494 63.200 -0.101 0.000 0.773 529 S HN 0.499 nan 8.310 nan 0.000 0.507 530 D N 1.225 121.425 120.400 -0.334 0.000 2.149 530 D HA 0.064 4.704 4.640 -0.000 0.000 0.201 530 D C 1.775 177.713 176.300 -0.604 0.000 0.972 530 D CA 0.533 54.149 54.000 -0.640 0.000 0.835 530 D CB -0.324 39.753 40.800 -1.204 0.000 0.966 530 D HN 0.351 nan 8.370 nan 0.000 0.476 531 L N 0.329 121.365 121.223 -0.311 0.000 2.072 531 L HA -0.072 4.268 4.340 -0.000 0.000 0.205 531 L C 2.189 179.050 176.870 -0.016 0.000 1.079 531 L CA 1.098 55.961 54.840 0.038 0.000 0.752 531 L CB -0.383 41.785 42.059 0.182 0.000 0.906 531 L HN -0.156 nan 8.230 nan 0.000 0.436 532 V N -1.009 118.868 119.914 -0.061 0.000 2.287 532 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 532 V C 2.774 178.817 176.094 -0.086 0.000 1.053 532 V CA 1.936 64.198 62.300 -0.064 0.000 1.027 532 V CB -0.849 30.934 31.823 -0.065 0.000 0.646 532 V HN 0.647 nan 8.190 nan 0.000 0.447 533 S N -0.628 115.004 115.700 -0.112 0.000 2.368 533 S HA -0.282 4.188 4.470 -0.000 0.000 0.225 533 S C 2.094 176.644 174.600 -0.085 0.000 1.030 533 S CA 2.089 60.223 58.200 -0.110 0.000 0.999 533 S CB -0.299 62.817 63.200 -0.139 0.000 0.844 533 S HN 0.753 nan 8.310 nan 0.000 0.459 534 E N 0.113 120.279 120.200 -0.058 0.000 2.110 534 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 534 E C 2.169 178.746 176.600 -0.039 0.000 0.988 534 E CA 1.242 57.657 56.400 0.025 0.000 0.804 534 E CB -0.307 29.492 29.700 0.165 0.000 0.745 534 E HN 0.684 nan 8.360 nan 0.000 0.458 535 M N 0.462 120.019 119.600 -0.072 0.000 2.086 535 M HA -0.168 4.312 4.480 -0.000 0.000 0.261 535 M C 1.766 177.921 176.300 -0.243 0.000 1.067 535 M CA 1.568 56.772 55.300 -0.159 0.000 1.116 535 M CB 0.014 32.533 32.600 -0.135 0.000 1.348 535 M HN 0.017 nan 8.290 nan 0.000 0.407 536 E N 0.289 120.381 120.200 -0.181 0.000 2.110 536 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 536 E C 1.831 178.327 176.600 -0.175 0.000 0.988 536 E CA 1.416 57.708 56.400 -0.181 0.000 0.804 536 E CB -0.564 29.067 29.700 -0.116 0.000 0.745 536 E HN 0.508 nan 8.360 nan 0.000 0.458 537 M N 0.169 119.683 119.600 -0.143 0.000 2.117 537 M HA -0.080 4.400 4.480 -0.000 0.000 0.262 537 M C 2.097 178.256 176.300 -0.236 0.000 1.065 537 M CA 1.464 56.685 55.300 -0.131 0.000 1.114 537 M CB -0.275 32.293 32.600 -0.054 0.000 1.361 537 M HN 0.016 nan 8.290 nan 0.000 0.408 538 M N -0.816 118.590 119.600 -0.323 0.000 2.213 538 M HA -0.219 4.261 4.480 -0.000 0.000 0.263 538 M C 1.945 178.033 176.300 -0.353 0.000 1.062 538 M CA 1.477 56.522 55.300 -0.424 0.000 1.105 538 M CB -0.435 31.919 32.600 -0.409 0.000 1.385 538 M HN 0.194 nan 8.290 nan 0.000 0.417 539 K N -0.082 120.068 120.400 -0.416 0.000 2.097 539 K HA -0.071 4.249 4.320 -0.000 0.000 0.206 539 K C 1.877 178.450 176.600 -0.044 0.000 1.049 539 K CA 1.078 57.115 56.287 -0.416 0.000 0.933 539 K CB -0.006 32.190 32.500 -0.507 0.000 0.717 539 K HN 0.276 nan 8.250 nan 0.000 0.442 540 M N 0.218 119.780 119.600 -0.064 0.000 2.447 540 M HA 0.012 4.492 4.480 -0.000 0.000 0.264 540 M C 2.005 178.317 176.300 0.021 0.000 1.095 540 M CA 1.068 56.371 55.300 0.006 0.000 1.125 540 M CB -0.402 32.187 32.600 -0.018 0.000 1.389 540 M HN 0.132 nan 8.290 nan 0.000 0.459 541 I N -0.134 120.426 120.570 -0.018 0.000 2.202 541 I HA -0.078 4.092 4.170 -0.000 0.000 0.242 541 I C 1.422 177.647 176.117 0.180 0.000 1.091 541 I CA 1.097 62.410 61.300 0.022 0.000 1.368 541 I CB -0.329 37.630 38.000 -0.070 0.000 1.058 541 I HN 0.440 nan 8.210 nan 0.000 0.410 542 G N 0.742 109.675 108.800 0.222 0.000 2.466 542 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.316 542 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.316 542 G C -0.591 174.467 174.900 0.262 0.000 1.270 542 G CA -0.560 44.717 45.100 0.295 0.000 0.982 542 G HN 0.199 nan 8.290 nan 0.000 0.506 543 K N 0.223 120.668 120.400 0.075 0.000 2.235 543 K HA 0.594 4.914 4.320 -0.000 0.000 0.266 543 K C -0.880 175.563 176.600 -0.262 0.000 0.980 543 K CA -0.809 55.329 56.287 -0.248 0.000 0.849 543 K CB 0.854 33.108 32.500 -0.411 0.000 1.098 543 K HN 0.810 nan 8.250 nan 0.000 0.445 544 H N 3.370 122.220 119.070 -0.367 0.000 3.038 544 H HA 0.068 4.623 4.556 -0.000 0.000 0.362 544 H C -0.033 175.148 175.328 -0.244 0.000 1.167 544 H CA -0.394 55.391 56.048 -0.438 0.000 1.197 544 H CB 2.010 31.337 29.762 -0.726 0.000 1.840 544 H HN 0.759 nan 8.280 nan 0.000 0.540 545 K N 3.073 123.092 120.400 -0.634 0.000 2.089 545 K HA -0.189 4.131 4.320 -0.000 0.000 0.210 545 K C -0.163 176.410 176.600 -0.044 0.000 1.048 545 K CA 2.179 58.278 56.287 -0.314 0.000 0.926 545 K CB 0.040 32.310 32.500 -0.383 0.000 0.714 545 K HN 0.518 nan 8.250 nan 0.000 0.448 546 N N 0.134 118.963 118.700 0.216 0.000 2.376 546 N HA 0.266 5.006 4.740 -0.000 0.000 0.249 546 N C -1.119 174.497 175.510 0.176 0.000 1.140 546 N CA -0.049 53.105 53.050 0.174 0.000 0.870 546 N CB 0.670 39.239 38.487 0.136 0.000 1.124 546 N HN 0.088 nan 8.380 nan 0.000 0.505 547 I N 0.564 121.253 120.570 0.198 0.000 2.534 547 I HA 0.253 4.423 4.170 -0.000 0.000 0.288 547 I C -0.646 175.596 176.117 0.208 0.000 1.077 547 I CA -1.154 60.289 61.300 0.239 0.000 1.051 547 I CB 1.994 40.161 38.000 0.277 0.000 1.234 547 I HN -0.052 nan 8.210 nan 0.000 0.425 548 I N 6.059 126.773 120.570 0.239 0.000 2.826 548 I HA -0.098 4.072 4.170 -0.000 0.000 0.295 548 I C 0.040 176.275 176.117 0.197 0.000 1.213 548 I CA 0.844 62.258 61.300 0.190 0.000 1.436 548 I CB -0.089 38.029 38.000 0.195 0.000 1.348 548 I HN 0.424 nan 8.210 nan 0.000 0.570 549 H N 6.527 125.624 119.070 0.046 0.000 2.458 549 H HA 0.469 5.025 4.556 0.000 0.000 0.330 549 H C -0.987 174.360 175.328 0.031 0.000 1.111 549 H CA -0.823 55.244 56.048 0.032 0.000 1.245 549 H CB 1.142 30.931 29.762 0.045 0.000 1.456 549 H HN 0.557 nan 8.280 nan 0.000 0.488 550 L N 5.864 126.823 121.223 -0.440 0.000 2.360 550 L HA 0.132 4.472 4.340 -0.000 0.000 0.276 550 L C -0.235 176.426 176.870 -0.350 0.000 1.121 550 L CA 0.454 55.072 54.840 -0.371 0.000 0.845 550 L CB 0.070 41.842 42.059 -0.477 0.000 1.143 550 L HN 0.857 nan 8.230 nan 0.000 0.452 551 L N 4.550 125.703 121.223 -0.118 0.000 2.316 551 L HA 0.498 4.838 4.340 -0.000 0.000 0.207 551 L C 1.062 177.994 176.870 0.104 0.000 1.070 551 L CA 0.480 55.309 54.840 -0.018 0.000 0.820 551 L CB -0.206 41.812 42.059 -0.068 0.000 0.992 551 L HN 0.837 nan 8.230 nan 0.000 0.466 552 G N -0.811 108.041 108.800 0.087 0.000 2.428 552 G HA2 0.658 4.618 3.960 -0.000 0.000 0.304 552 G HA3 0.658 4.618 3.960 -0.000 0.000 0.304 552 G C -2.168 172.807 174.900 0.125 0.000 1.303 552 G CA 0.133 45.344 45.100 0.185 0.000 0.825 552 G HN 0.135 nan 8.290 nan 0.000 0.484 553 A N -1.732 121.211 122.820 0.205 0.000 2.582 553 A HA 0.565 4.885 4.320 -0.000 0.000 0.297 553 A C -1.089 176.627 177.584 0.220 0.000 1.059 553 A CA -0.232 51.908 52.037 0.173 0.000 0.705 553 A CB 0.769 19.821 19.000 0.087 0.000 1.279 553 A HN 1.667 nan 8.150 nan 0.000 0.404 554 C N 2.667 122.090 119.300 0.205 0.000 2.206 554 C HA 0.578 5.038 4.460 -0.000 0.000 0.324 554 C C 1.631 176.641 174.990 0.033 0.000 1.120 554 C CA 0.319 59.423 59.018 0.144 0.000 1.546 554 C CB -0.713 27.132 27.740 0.175 0.000 2.023 554 C HN 0.975 nan 8.230 nan 0.000 0.448 555 T N -1.509 113.064 114.554 0.032 0.000 3.010 555 T HA 0.126 4.476 4.350 -0.000 0.000 0.257 555 T C 0.344 175.033 174.700 -0.017 0.000 1.020 555 T CA 0.209 62.307 62.100 -0.002 0.000 0.938 555 T CB 0.205 69.083 68.868 0.017 0.000 1.049 555 T HN 0.566 nan 8.240 nan 0.000 0.522 556 Q N 1.966 121.760 119.800 -0.011 0.000 2.274 556 Q HA 0.311 4.651 4.340 -0.000 0.000 0.260 556 Q C -0.710 175.269 176.000 -0.034 0.000 0.974 556 Q CA -0.354 55.439 55.803 -0.017 0.000 0.876 556 Q CB 1.160 29.898 28.738 -0.001 0.000 1.297 556 Q HN 0.366 nan 8.270 nan 0.000 0.446 557 D N 1.430 121.810 120.400 -0.034 0.000 2.980 557 D HA -0.144 4.496 4.640 -0.000 0.000 0.218 557 D C 0.360 176.626 176.300 -0.058 0.000 1.225 557 D CA 1.741 55.718 54.000 -0.038 0.000 0.804 557 D CB -0.964 39.821 40.800 -0.026 0.000 0.906 557 D HN 0.879 nan 8.370 nan 0.000 0.396 558 G N 0.225 108.977 108.800 -0.080 0.000 2.369 558 G HA2 0.273 4.233 3.960 -0.000 0.000 0.295 558 G HA3 0.273 4.233 3.960 -0.000 0.000 0.295 558 G C -2.899 171.890 174.900 -0.184 0.000 1.298 558 G CA -0.706 44.321 45.100 -0.122 0.000 0.940 558 G HN 0.186 nan 8.290 nan 0.000 0.536 559 P HA 0.423 nan 4.420 nan 0.000 0.269 559 P C -0.346 176.676 177.300 -0.462 0.000 1.215 559 P CA -0.372 62.537 63.100 -0.318 0.000 0.780 559 P CB 1.220 32.737 31.700 -0.306 0.000 0.898 560 L N 3.752 124.838 121.223 -0.227 0.000 2.361 560 L HA 0.219 4.559 4.340 -0.000 0.000 0.278 560 L C -1.049 175.827 176.870 0.011 0.000 1.113 560 L CA -0.039 54.729 54.840 -0.120 0.000 0.849 560 L CB -0.878 41.170 42.059 -0.019 0.000 1.155 560 L HN 0.166 nan 8.230 nan 0.000 0.452 561 Y N 4.620 124.943 120.300 0.038 0.000 2.331 561 Y HA 0.472 5.022 4.550 0.000 0.000 0.334 561 Y C -0.253 175.662 175.900 0.026 0.000 0.960 561 Y CA -1.284 56.838 58.100 0.037 0.000 1.130 561 Y CB 1.804 40.296 38.460 0.053 0.000 1.164 561 Y HN 0.254 nan 8.280 nan 0.000 0.458 562 V N 6.078 126.096 119.914 0.173 0.000 2.333 562 V HA 0.348 4.468 4.120 -0.000 0.000 0.274 562 V C 0.121 176.235 176.094 0.034 0.000 1.028 562 V CA -0.655 61.687 62.300 0.070 0.000 0.851 562 V CB 0.590 32.438 31.823 0.042 0.000 1.000 562 V HN 0.543 nan 8.190 nan 0.000 0.456 563 I N 6.709 127.283 120.570 0.006 0.000 2.312 563 I HA 0.487 4.657 4.170 -0.000 0.000 0.291 563 I C 0.087 176.168 176.117 -0.059 0.000 1.031 563 I CA -0.351 60.919 61.300 -0.049 0.000 1.293 563 I CB 1.259 39.184 38.000 -0.124 0.000 1.403 563 I HN 0.526 nan 8.210 nan 0.000 0.484 564 V N 2.347 122.240 119.914 -0.035 0.000 3.126 564 V HA 0.511 4.631 4.120 -0.000 0.000 0.314 564 V C -0.091 176.017 176.094 0.022 0.000 1.138 564 V CA -0.968 61.321 62.300 -0.019 0.000 1.034 564 V CB 1.835 33.661 31.823 0.004 0.000 1.075 564 V HN 0.835 nan 8.190 nan 0.000 0.442 565 E N 1.340 121.568 120.200 0.047 0.000 2.465 565 E HA 0.002 4.352 4.350 -0.000 0.000 0.260 565 E C -1.296 175.370 176.600 0.110 0.000 0.980 565 E CA -0.255 56.195 56.400 0.083 0.000 0.927 565 E CB 0.366 30.125 29.700 0.099 0.000 0.934 565 E HN 0.790 nan 8.360 nan 0.000 0.459 566 Y N 3.658 123.954 120.300 -0.005 0.000 2.335 566 Y HA 0.385 4.935 4.550 -0.000 0.000 0.331 566 Y C -0.670 175.228 175.900 -0.004 0.000 1.094 566 Y CA -0.723 57.371 58.100 -0.009 0.000 1.253 566 Y CB 1.014 39.465 38.460 -0.016 0.000 1.203 566 Y HN 0.508 nan 8.280 nan 0.000 0.508 567 A N 4.620 127.056 122.820 -0.640 0.000 2.399 567 A HA 0.390 4.710 4.320 -0.000 0.000 0.327 567 A C 0.848 177.929 177.584 -0.838 0.000 1.367 567 A CA -0.038 51.657 52.037 -0.570 0.000 0.842 567 A CB -0.189 18.654 19.000 -0.262 0.000 1.142 567 A HN 0.974 nan 8.150 nan 0.000 0.495 568 S N 2.093 117.250 115.700 -0.905 0.000 2.440 568 S HA -0.141 4.329 4.470 -0.000 0.000 0.238 568 S C 1.042 175.535 174.600 -0.177 0.000 1.010 568 S CA 1.410 59.289 58.200 -0.536 0.000 0.972 568 S CB -0.265 62.820 63.200 -0.192 0.000 0.774 568 S HN 0.670 nan 8.310 nan 0.000 0.501 569 K N 1.457 121.767 120.400 -0.151 0.000 2.397 569 K HA 0.375 4.695 4.320 -0.000 0.000 0.202 569 K C 1.160 177.763 176.600 0.004 0.000 1.022 569 K CA 0.209 56.486 56.287 -0.015 0.000 1.141 569 K CB 0.190 32.721 32.500 0.052 0.000 0.857 569 K HN 0.496 nan 8.250 nan 0.000 0.514 570 G N 2.743 111.510 108.800 -0.056 0.000 2.645 570 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.246 570 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.246 570 G C -0.481 174.397 174.900 -0.037 0.000 1.322 570 G CA -0.190 44.895 45.100 -0.024 0.000 0.898 570 G HN 0.575 nan 8.290 nan 0.000 0.573 571 N N -0.482 118.213 118.700 -0.009 0.000 2.503 571 N HA 0.432 5.172 4.740 -0.000 0.000 0.267 571 N C 1.333 176.852 175.510 0.016 0.000 1.214 571 N CA 0.033 53.073 53.050 -0.017 0.000 0.959 571 N CB 1.121 39.600 38.487 -0.013 0.000 1.142 571 N HN 0.977 nan 8.380 nan 0.000 0.455 572 L N 0.890 122.104 121.223 -0.015 0.000 2.081 572 L HA -0.118 4.222 4.340 -0.000 0.000 0.212 572 L C 2.449 179.384 176.870 0.108 0.000 1.080 572 L CA 1.713 56.567 54.840 0.023 0.000 0.754 572 L CB -0.618 41.425 42.059 -0.027 0.000 0.893 572 L HN 0.805 nan 8.230 nan 0.000 0.433 573 R N -0.473 120.072 120.500 0.075 0.000 2.070 573 R HA -0.194 4.146 4.340 -0.000 0.000 0.232 573 R C 2.313 178.663 176.300 0.083 0.000 1.138 573 R CA 2.017 58.168 56.100 0.085 0.000 0.936 573 R CB -0.476 29.874 30.300 0.083 0.000 0.839 573 R HN 0.532 nan 8.270 nan 0.000 0.429 574 E N 0.138 120.384 120.200 0.078 0.000 2.118 574 E HA -0.261 4.089 4.350 -0.000 0.000 0.195 574 E C 1.604 178.253 176.600 0.082 0.000 0.992 574 E CA 1.539 57.979 56.400 0.066 0.000 0.804 574 E CB -1.110 28.624 29.700 0.056 0.000 0.741 574 E HN 0.664 nan 8.360 nan 0.000 0.458 575 Y N 0.753 121.039 120.300 -0.022 0.000 2.128 575 Y HA -0.135 4.415 4.550 -0.000 0.000 0.284 575 Y C 2.270 178.148 175.900 -0.037 0.000 1.154 575 Y CA 2.193 60.274 58.100 -0.031 0.000 1.149 575 Y CB -0.204 38.233 38.460 -0.040 0.000 0.976 575 Y HN 0.194 nan 8.280 nan 0.000 0.505 576 L N -0.275 120.985 121.223 0.062 0.000 2.027 576 L HA -0.179 4.161 4.340 -0.000 0.000 0.206 576 L C 2.584 179.398 176.870 -0.093 0.000 1.074 576 L CA 1.465 56.271 54.840 -0.058 0.000 0.745 576 L CB -0.544 41.523 42.059 0.014 0.000 0.898 576 L HN 0.117 nan 8.230 nan 0.000 0.433 577 R N 0.178 120.655 120.500 -0.039 0.000 2.120 577 R HA -0.115 4.225 4.340 -0.000 0.000 0.234 577 R C 2.253 178.516 176.300 -0.061 0.000 1.123 577 R CA 1.261 57.340 56.100 -0.036 0.000 0.975 577 R CB -0.441 29.859 30.300 -0.000 0.000 0.866 577 R HN 0.336 nan 8.270 nan 0.000 0.446 578 A N 0.750 123.519 122.820 -0.084 0.000 2.167 578 A HA -0.020 4.300 4.320 -0.000 0.000 0.214 578 A C 1.396 178.894 177.584 -0.143 0.000 1.151 578 A CA 0.708 52.687 52.037 -0.098 0.000 0.735 578 A CB 0.116 19.061 19.000 -0.091 0.000 0.802 578 A HN 0.066 nan 8.150 nan 0.000 0.467 579 R N -0.021 120.364 120.500 -0.193 0.000 2.468 579 R HA 0.195 4.535 4.340 -0.000 0.000 0.280 579 R C -0.145 176.076 176.300 -0.132 0.000 0.963 579 R CA -0.153 55.825 56.100 -0.203 0.000 1.083 579 R CB -0.060 30.047 30.300 -0.322 0.000 1.200 579 R HN 0.442 nan 8.270 nan 0.000 0.541 580 R N 1.743 122.183 120.500 -0.099 0.000 2.643 580 R HA 0.142 4.482 4.340 -0.000 0.000 0.270 580 R C -2.139 174.127 176.300 -0.057 0.000 1.061 580 R CA -1.408 54.649 56.100 -0.072 0.000 1.107 580 R CB -0.087 30.179 30.300 -0.055 0.000 0.999 580 R HN -0.130 nan 8.270 nan 0.000 0.460 581 P HA 0.034 nan 4.420 nan 0.000 0.266 581 P C -1.969 175.313 177.300 -0.030 0.000 1.195 581 P CA -0.852 62.227 63.100 -0.035 0.000 0.768 581 P CB 0.311 31.994 31.700 -0.028 0.000 0.838 582 P HA -0.076 nan 4.420 nan 0.000 0.226 582 P C 0.890 178.180 177.300 -0.017 0.000 1.146 582 P CA 1.022 64.109 63.100 -0.022 0.000 0.773 582 P CB -0.084 31.604 31.700 -0.019 0.000 0.772 597 Q N 1.302 121.059 119.800 -0.072 0.000 2.386 597 Q HA 0.315 4.655 4.340 -0.000 0.000 0.282 597 Q C 0.576 176.534 176.000 -0.069 0.000 1.050 597 Q CA -0.049 55.709 55.803 -0.075 0.000 0.918 597 Q CB 0.527 29.237 28.738 -0.047 0.000 1.266 597 Q HN 0.567 nan 8.270 nan 0.000 0.423 598 M N 2.112 121.664 119.600 -0.080 0.000 2.185 598 M HA 0.112 4.592 4.480 -0.000 0.000 0.357 598 M C 0.374 176.661 176.300 -0.022 0.000 1.260 598 M CA 0.073 55.336 55.300 -0.063 0.000 1.124 598 M CB 0.388 32.934 32.600 -0.092 0.000 1.600 598 M HN 0.714 nan 8.290 nan 0.000 0.467 599 T N -0.707 113.846 114.554 -0.002 0.000 2.847 599 T HA 0.277 4.627 4.350 -0.000 0.000 0.279 599 T C 0.937 175.682 174.700 0.074 0.000 0.984 599 T CA -0.619 61.510 62.100 0.048 0.000 0.988 599 T CB 0.864 69.763 68.868 0.052 0.000 1.040 599 T HN 0.526 nan 8.240 nan 0.000 0.528 600 F N 1.104 121.059 119.950 0.009 0.000 2.134 600 F HA 0.046 4.573 4.527 -0.000 0.000 0.299 600 F C 2.444 178.276 175.800 0.055 0.000 1.097 600 F CA 1.711 59.739 58.000 0.047 0.000 1.264 600 F CB -0.291 38.750 39.000 0.068 0.000 1.001 600 F HN 0.714 nan 8.300 nan 0.000 0.479 601 K N 0.119 120.518 120.400 -0.001 0.000 2.147 601 K HA -0.188 4.132 4.320 -0.000 0.000 0.205 601 K C 1.686 178.207 176.600 -0.132 0.000 1.049 601 K CA 1.809 58.037 56.287 -0.098 0.000 0.936 601 K CB -0.325 32.191 32.500 0.028 0.000 0.722 601 K HN 0.235 nan 8.250 nan 0.000 0.446 602 D N 0.927 121.274 120.400 -0.088 0.000 2.144 602 D HA -0.147 4.493 4.640 -0.000 0.000 0.199 602 D C 1.942 178.155 176.300 -0.146 0.000 0.984 602 D CA 0.965 54.921 54.000 -0.073 0.000 0.834 602 D CB 0.003 40.784 40.800 -0.031 0.000 0.955 602 D HN 0.280 nan 8.370 nan 0.000 0.465 603 L N 0.255 121.313 121.223 -0.276 0.000 2.072 603 L HA -0.101 4.239 4.340 -0.000 0.000 0.205 603 L C 2.542 179.183 176.870 -0.382 0.000 1.079 603 L CA 0.502 55.049 54.840 -0.489 0.000 0.752 603 L CB -0.344 41.205 42.059 -0.851 0.000 0.906 603 L HN -0.079 nan 8.230 nan 0.000 0.436 604 V N -0.963 118.780 119.914 -0.286 0.000 2.358 604 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 604 V C 2.714 178.821 176.094 0.021 0.000 1.047 604 V CA 1.929 64.185 62.300 -0.073 0.000 1.035 604 V CB -0.311 31.395 31.823 -0.195 0.000 0.658 604 V HN 0.451 nan 8.190 nan 0.000 0.452 605 S N -0.880 114.808 115.700 -0.021 0.000 2.359 605 S HA -0.285 4.185 4.470 -0.000 0.000 0.224 605 S C 2.173 176.844 174.600 0.119 0.000 1.035 605 S CA 2.050 60.292 58.200 0.070 0.000 1.018 605 S CB -0.705 62.508 63.200 0.022 0.000 0.876 605 S HN 0.720 nan 8.310 nan 0.000 0.448 606 C N 1.206 120.518 119.300 0.021 0.000 2.413 606 C HA -0.078 4.382 4.460 -0.000 0.000 0.276 606 C C 2.793 177.816 174.990 0.054 0.000 1.236 606 C CA 1.976 60.995 59.018 0.001 0.000 1.735 606 C CB -1.889 25.807 27.740 -0.073 0.000 2.031 606 C HN 0.702 nan 8.230 nan 0.000 0.474 607 T N -0.570 114.031 114.554 0.079 0.000 2.746 607 T HA -0.183 4.167 4.350 -0.000 0.000 0.267 607 T C 1.496 176.387 174.700 0.319 0.000 1.039 607 T CA 1.988 64.201 62.100 0.189 0.000 1.142 607 T CB -0.669 68.350 68.868 0.251 0.000 0.866 607 T HN 0.768 nan 8.240 nan 0.000 0.444 608 Y N 2.028 122.419 120.300 0.151 0.000 2.181 608 Y HA -0.180 4.370 4.550 0.000 0.000 0.288 608 Y C 2.483 178.455 175.900 0.120 0.000 1.146 608 Y CA 1.362 59.541 58.100 0.132 0.000 1.164 608 Y CB -0.480 38.024 38.460 0.074 0.000 0.982 608 Y HN 0.232 nan 8.280 nan 0.000 0.515 609 Q N -0.102 119.682 119.800 -0.026 0.000 2.124 609 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 609 Q C 2.261 178.220 176.000 -0.067 0.000 0.977 609 Q CA 1.854 57.588 55.803 -0.115 0.000 0.850 609 Q CB -0.191 28.557 28.738 0.017 0.000 0.901 609 Q HN 0.524 nan 8.270 nan 0.000 0.429 610 L N -0.159 121.099 121.223 0.058 0.000 2.217 610 L HA -0.067 4.272 4.340 -0.000 0.000 0.211 610 L C 2.424 179.365 176.870 0.119 0.000 1.107 610 L CA 0.594 55.518 54.840 0.139 0.000 0.783 610 L CB -0.441 41.765 42.059 0.245 0.000 0.919 610 L HN 0.173 nan 8.230 nan 0.000 0.442 611 A N 0.039 122.909 122.820 0.083 0.000 1.898 611 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 611 A C 2.401 179.831 177.584 -0.256 0.000 1.181 611 A CA 1.088 52.994 52.037 -0.219 0.000 0.620 611 A CB -0.319 18.613 19.000 -0.113 0.000 0.819 611 A HN 0.224 nan 8.150 nan 0.000 0.442 612 R N -0.619 119.721 120.500 -0.267 0.000 2.081 612 R HA -0.121 4.219 4.340 -0.000 0.000 0.235 612 R C 2.392 178.566 176.300 -0.210 0.000 1.131 612 R CA 1.381 57.347 56.100 -0.223 0.000 0.960 612 R CB -1.259 28.888 30.300 -0.254 0.000 0.856 612 R HN 0.533 nan 8.270 nan 0.000 0.436 613 G N 0.989 109.675 108.800 -0.191 0.000 2.418 613 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.217 613 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.217 613 G C 1.439 176.170 174.900 -0.281 0.000 1.158 613 G CA 0.510 45.462 45.100 -0.247 0.000 0.771 613 G HN 0.102 nan 8.290 nan 0.000 0.545 614 M N 0.522 119.873 119.600 -0.415 0.000 2.175 614 M HA 0.042 4.522 4.480 -0.000 0.000 0.264 614 M C 2.240 178.121 176.300 -0.700 0.000 1.063 614 M CA 0.991 55.836 55.300 -0.759 0.000 1.119 614 M CB -0.951 30.681 32.600 -1.614 0.000 1.377 614 M HN 0.514 nan 8.290 nan 0.000 0.415 615 E N -0.509 119.418 120.200 -0.455 0.000 2.077 615 E HA -0.257 4.093 4.350 -0.000 0.000 0.193 615 E C 2.089 178.594 176.600 -0.159 0.000 0.989 615 E CA 1.271 57.559 56.400 -0.187 0.000 0.800 615 E CB -0.277 29.382 29.700 -0.068 0.000 0.746 615 E HN 0.532 nan 8.360 nan 0.000 0.452 616 Y N 0.376 120.496 120.300 -0.301 0.000 2.163 616 Y HA -0.206 4.344 4.550 -0.000 0.000 0.288 616 Y C 2.066 177.850 175.900 -0.193 0.000 1.136 616 Y CA 1.187 59.123 58.100 -0.273 0.000 1.147 616 Y CB -0.172 37.950 38.460 -0.564 0.000 0.987 616 Y HN 0.116 nan 8.280 nan 0.000 0.509 617 L N 0.753 121.799 121.223 -0.295 0.000 2.012 617 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 617 L C 2.647 179.395 176.870 -0.203 0.000 1.073 617 L CA 2.132 56.840 54.840 -0.220 0.000 0.748 617 L CB -1.497 40.542 42.059 -0.033 0.000 0.891 617 L HN 0.379 nan 8.230 nan 0.000 0.431 618 A N -1.349 121.341 122.820 -0.217 0.000 1.972 618 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 618 A C 2.433 179.810 177.584 -0.345 0.000 1.169 618 A CA 1.903 53.745 52.037 -0.325 0.000 0.635 618 A CB -0.899 17.883 19.000 -0.364 0.000 0.810 618 A HN 0.599 nan 8.150 nan 0.000 0.446 619 S N -1.286 114.244 115.700 -0.283 0.000 2.481 619 S HA -0.068 4.402 4.470 -0.000 0.000 0.231 619 S C 1.323 175.791 174.600 -0.220 0.000 0.996 619 S CA 0.909 58.977 58.200 -0.219 0.000 0.942 619 S CB -0.136 62.962 63.200 -0.171 0.000 0.768 619 S HN 0.498 nan 8.310 nan 0.000 0.520 620 Q N 0.825 120.447 119.800 -0.298 0.000 2.280 620 Q HA 0.246 4.586 4.340 -0.000 0.000 0.202 620 Q C -0.154 175.803 176.000 -0.072 0.000 0.903 620 Q CA 0.043 55.707 55.803 -0.231 0.000 0.948 620 Q CB 0.032 28.552 28.738 -0.363 0.000 1.058 620 Q HN 0.421 nan 8.270 nan 0.000 0.493 621 K N -1.037 119.363 120.400 -0.001 0.000 3.160 621 K HA -0.178 4.142 4.320 -0.000 0.000 0.280 621 K C -0.131 176.575 176.600 0.176 0.000 1.154 621 K CA 0.512 56.884 56.287 0.141 0.000 0.822 621 K CB -2.775 29.772 32.500 0.079 0.000 1.239 621 K HN 0.413 nan 8.250 nan 0.000 0.489 622 C N 1.341 120.747 119.300 0.177 0.000 2.351 622 C HA 0.736 5.196 4.460 -0.000 0.000 0.326 622 C C 0.542 175.682 174.990 0.250 0.000 1.272 622 C CA -1.154 57.962 59.018 0.163 0.000 1.650 622 C CB 0.026 27.833 27.740 0.112 0.000 2.257 622 C HN 0.358 nan 8.230 nan 0.000 0.505 623 I N 4.955 125.636 120.570 0.184 0.000 2.339 623 I HA 0.338 4.508 4.170 -0.000 0.000 0.290 623 I C 1.149 177.337 176.117 0.118 0.000 0.994 623 I CA -0.407 61.023 61.300 0.216 0.000 1.191 623 I CB 0.924 39.028 38.000 0.174 0.000 1.343 623 I HN 0.790 nan 8.210 nan 0.000 0.458 624 H N 6.957 126.082 119.070 0.092 0.000 2.326 624 H HA -0.025 4.531 4.556 0.000 0.000 0.301 624 H C 1.000 176.273 175.328 -0.092 0.000 1.081 624 H CA 2.119 58.159 56.048 -0.012 0.000 1.334 624 H CB 0.394 30.133 29.762 -0.038 0.000 1.385 624 H HN 0.809 nan 8.280 nan 0.000 0.504 625 R N -0.830 119.721 120.500 0.085 0.000 3.953 625 R HA -0.194 4.146 4.340 -0.000 0.000 0.448 625 R C -0.260 176.112 176.300 0.120 0.000 1.016 625 R CA 1.360 57.390 56.100 -0.115 0.000 1.398 625 R CB -1.387 28.596 30.300 -0.528 0.000 2.021 625 R HN 0.317 nan 8.270 nan 0.000 0.538 626 D N 0.118 120.691 120.400 0.289 0.000 2.908 626 D HA 0.189 4.829 4.640 -0.000 0.000 0.361 626 D C -1.052 175.377 176.300 0.216 0.000 1.416 626 D CA -0.420 53.701 54.000 0.202 0.000 0.796 626 D CB 0.347 41.175 40.800 0.046 0.000 1.185 626 D HN -0.040 nan 8.370 nan 0.000 0.451 627 L N 1.565 122.905 121.223 0.196 0.000 2.410 627 L HA 0.654 4.994 4.340 -0.000 0.000 0.273 627 L C -0.056 176.825 176.870 0.018 0.000 1.152 627 L CA 0.241 55.078 54.840 -0.005 0.000 0.855 627 L CB 0.723 42.871 42.059 0.147 0.000 1.129 627 L HN 0.294 nan 8.230 nan 0.000 0.463 628 A N 3.266 126.039 122.820 -0.079 0.000 2.581 628 A HA 0.605 4.925 4.320 -0.000 0.000 0.294 628 A C 0.436 177.998 177.584 -0.037 0.000 1.035 628 A CA -0.126 51.852 52.037 -0.098 0.000 0.684 628 A CB -0.120 18.444 19.000 -0.727 0.000 1.282 628 A HN 0.917 nan 8.150 nan 0.000 0.417 629 A N 1.228 124.104 122.820 0.093 0.000 1.927 629 A HA -0.215 4.105 4.320 -0.000 0.000 0.220 629 A C 1.949 179.534 177.584 0.000 0.000 1.185 629 A CA 2.351 54.424 52.037 0.060 0.000 0.639 629 A CB -0.673 18.404 19.000 0.129 0.000 0.820 629 A HN 1.329 nan 8.150 nan 0.000 0.451 630 R N -0.448 120.034 120.500 -0.030 0.000 2.237 630 R HA -0.017 4.323 4.340 -0.000 0.000 0.219 630 R C 0.754 177.008 176.300 -0.077 0.000 1.080 630 R CA 1.660 57.728 56.100 -0.053 0.000 0.995 630 R CB -0.674 29.575 30.300 -0.085 0.000 0.875 630 R HN 0.618 nan 8.270 nan 0.000 0.462 631 N N 0.434 119.074 118.700 -0.100 0.000 2.251 631 N HA 0.130 4.870 4.740 -0.000 0.000 0.217 631 N C -1.254 174.203 175.510 -0.089 0.000 1.124 631 N CA -0.379 52.616 53.050 -0.093 0.000 0.843 631 N CB 1.172 39.601 38.487 -0.097 0.000 1.024 631 N HN -0.069 nan 8.380 nan 0.000 0.501 632 V N 1.758 121.628 119.914 -0.073 0.000 2.540 632 V HA 0.411 4.531 4.120 -0.000 0.000 0.302 632 V C -0.207 175.844 176.094 -0.071 0.000 1.035 632 V CA -0.710 61.547 62.300 -0.071 0.000 0.873 632 V CB 2.198 33.979 31.823 -0.071 0.000 0.992 632 V HN 0.104 nan 8.190 nan 0.000 0.428 633 L N 4.478 125.659 121.223 -0.070 0.000 2.331 633 L HA 0.723 5.063 4.340 -0.000 0.000 0.275 633 L C -0.777 176.001 176.870 -0.154 0.000 1.022 633 L CA -0.908 53.874 54.840 -0.095 0.000 0.812 633 L CB 2.155 44.175 42.059 -0.065 0.000 1.257 633 L HN 0.343 nan 8.230 nan 0.000 0.435 634 V N 0.262 120.046 119.914 -0.216 0.000 2.444 634 V HA 0.353 4.473 4.120 -0.000 0.000 0.294 634 V C 0.377 176.325 176.094 -0.244 0.000 1.022 634 V CA -0.707 61.407 62.300 -0.309 0.000 0.850 634 V CB 1.641 33.093 31.823 -0.618 0.000 0.992 634 V HN 0.922 nan 8.190 nan 0.000 0.426 635 T N 0.578 115.014 114.554 -0.197 0.000 2.732 635 T HA 0.223 4.573 4.350 -0.000 0.000 0.287 635 T C 1.099 175.723 174.700 -0.127 0.000 0.993 635 T CA 0.049 62.048 62.100 -0.168 0.000 0.966 635 T CB 1.014 69.811 68.868 -0.118 0.000 1.047 635 T HN 0.592 nan 8.240 nan 0.000 0.527 636 E N 0.702 120.843 120.200 -0.099 0.000 2.130 636 E HA -0.172 4.178 4.350 -0.000 0.000 0.196 636 E C 1.404 177.991 176.600 -0.021 0.000 0.998 636 E CA 1.555 57.929 56.400 -0.043 0.000 0.806 636 E CB -0.415 29.274 29.700 -0.020 0.000 0.738 636 E HN 0.621 nan 8.360 nan 0.000 0.459 637 N N 0.777 119.458 118.700 -0.032 0.000 2.276 637 N HA 0.020 4.760 4.740 -0.000 0.000 0.212 637 N C -0.526 174.968 175.510 -0.027 0.000 1.127 637 N CA 0.362 53.401 53.050 -0.019 0.000 0.834 637 N CB 0.232 38.708 38.487 -0.018 0.000 1.014 637 N HN 0.168 nan 8.380 nan 0.000 0.491 638 N N -0.348 118.318 118.700 -0.056 0.000 2.776 638 N HA -0.138 4.602 4.740 -0.000 0.000 0.250 638 N C -0.679 174.768 175.510 -0.105 0.000 1.112 638 N CA 0.329 53.321 53.050 -0.097 0.000 0.733 638 N CB -1.702 36.779 38.487 -0.010 0.000 1.097 638 N HN 0.017 nan 8.380 nan 0.000 0.558 639 V N 1.681 121.537 119.914 -0.096 0.000 2.530 639 V HA 0.221 4.340 4.120 -0.000 0.000 0.282 639 V C 1.050 177.082 176.094 -0.103 0.000 1.048 639 V CA -0.213 62.042 62.300 -0.074 0.000 0.997 639 V CB 1.299 33.087 31.823 -0.059 0.000 0.987 639 V HN 0.104 nan 8.190 nan 0.000 0.477 640 M N 5.643 125.194 119.600 -0.081 0.000 2.185 640 M HA 0.374 4.854 4.480 -0.000 0.000 0.357 640 M C -0.153 176.122 176.300 -0.041 0.000 1.260 640 M CA -0.038 55.210 55.300 -0.086 0.000 1.124 640 M CB 0.627 33.191 32.600 -0.059 0.000 1.600 640 M HN 0.445 nan 8.290 nan 0.000 0.467 641 K N 4.638 125.012 120.400 -0.044 0.000 2.535 641 K HA 0.523 4.843 4.320 -0.000 0.000 0.253 641 K C -0.624 175.992 176.600 0.027 0.000 0.953 641 K CA -0.459 55.835 56.287 0.012 0.000 0.863 641 K CB 1.776 34.280 32.500 0.008 0.000 1.111 641 K HN 0.681 nan 8.250 nan 0.000 0.431 642 I N 2.645 123.254 120.570 0.064 0.000 2.533 642 I HA 0.086 4.256 4.170 -0.000 0.000 0.284 642 I C 0.647 176.842 176.117 0.131 0.000 1.109 642 I CA 0.236 61.547 61.300 0.018 0.000 1.412 642 I CB 0.797 38.795 38.000 -0.004 0.000 1.396 642 I HN 0.630 nan 8.210 nan 0.000 0.543 643 A N 4.555 127.385 122.820 0.017 0.000 2.539 643 A HA 0.520 4.840 4.320 -0.000 0.000 0.272 643 A C -0.300 177.257 177.584 -0.045 0.000 1.286 643 A CA -0.430 51.681 52.037 0.124 0.000 0.792 643 A CB 0.884 19.948 19.000 0.107 0.000 1.355 643 A HN 0.692 nan 8.150 nan 0.000 0.472 644 D N -1.486 118.961 120.400 0.078 0.000 3.278 644 D HA -0.139 4.500 4.640 -0.000 0.000 0.233 644 D C -0.803 175.410 176.300 -0.144 0.000 1.149 644 D CA 0.560 54.575 54.000 0.024 0.000 0.957 644 D CB -1.008 39.778 40.800 -0.022 0.000 0.913 644 D HN 0.403 nan 8.370 nan 0.000 0.409 645 F N -0.091 119.854 119.950 -0.008 0.000 2.701 645 F HA 0.301 4.828 4.527 -0.000 0.000 0.295 645 F C 2.285 178.030 175.800 -0.092 0.000 1.165 645 F CA 0.237 58.151 58.000 -0.144 0.000 1.399 645 F CB 0.388 39.341 39.000 -0.078 0.000 0.996 645 F HN 0.313 nan 8.300 nan 0.000 0.513 646 G N -0.024 108.860 108.800 0.141 0.000 2.448 646 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.219 646 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.219 646 G C 1.439 176.324 174.900 -0.026 0.000 1.127 646 G CA 0.717 45.923 45.100 0.177 0.000 0.766 646 G HN 0.443 nan 8.290 nan 0.000 0.552 647 L N 0.034 121.202 121.223 -0.092 0.000 2.731 647 L HA 0.421 4.761 4.340 -0.000 0.000 0.240 647 L C 1.623 178.381 176.870 -0.188 0.000 1.120 647 L CA -0.365 54.392 54.840 -0.138 0.000 0.913 647 L CB 0.303 42.287 42.059 -0.125 0.000 1.213 647 L HN 0.171 nan 8.230 nan 0.000 0.515 648 A N 1.101 123.795 122.820 -0.208 0.000 2.466 648 A HA 0.474 4.794 4.320 -0.000 0.000 0.238 648 A C 0.077 177.618 177.584 -0.072 0.000 1.074 648 A CA 0.358 52.307 52.037 -0.146 0.000 0.774 648 A CB 0.231 19.228 19.000 -0.005 0.000 1.015 648 A HN 0.217 nan 8.150 nan 0.000 0.498 649 R N 0.411 120.880 120.500 -0.051 0.000 2.739 649 R HA 0.275 4.615 4.340 -0.000 0.000 0.271 649 R C -1.402 174.900 176.300 0.003 0.000 1.010 649 R CA -0.787 55.291 56.100 -0.036 0.000 0.897 649 R CB 1.231 31.494 30.300 -0.062 0.000 1.236 649 R HN 0.960 nan 8.270 nan 0.000 0.466 650 D N 0.372 120.773 120.400 0.002 0.000 2.399 650 D HA 0.005 4.644 4.640 -0.000 0.000 0.241 650 D C 1.339 177.652 176.300 0.021 0.000 1.133 650 D CA -0.305 53.706 54.000 0.018 0.000 0.890 650 D CB 0.777 41.579 40.800 0.003 0.000 1.201 650 D HN 0.449 nan 8.370 nan 0.000 0.432 651 I N 3.045 123.638 120.570 0.039 0.000 2.300 651 I HA -0.282 3.887 4.170 -0.000 0.000 0.252 651 I C 1.258 177.380 176.117 0.009 0.000 1.119 651 I CA 1.574 62.888 61.300 0.024 0.000 1.384 651 I CB -0.309 37.707 38.000 0.028 0.000 1.062 651 I HN 0.467 nan 8.210 nan 0.000 0.426 652 N N 0.231 118.923 118.700 -0.012 0.000 2.422 652 N HA -0.049 4.691 4.740 -0.000 0.000 0.181 652 N C 0.694 176.175 175.510 -0.047 0.000 1.080 652 N CA 0.442 53.462 53.050 -0.050 0.000 0.893 652 N CB -0.609 37.848 38.487 -0.050 0.000 0.973 652 N HN 0.523 nan 8.380 nan 0.000 0.456 653 N N 0.986 119.672 118.700 -0.023 0.000 3.331 653 N HA 0.100 4.840 4.740 -0.000 0.000 0.303 653 N C -1.153 174.351 175.510 -0.009 0.000 1.326 653 N CA 0.013 53.048 53.050 -0.024 0.000 1.207 653 N CB 0.075 38.546 38.487 -0.027 0.000 1.477 653 N HN -0.079 nan 8.380 nan 0.000 0.541 654 I N 1.312 121.888 120.570 0.011 0.000 2.649 654 I HA 0.132 4.302 4.170 -0.000 0.000 0.289 654 I C -1.154 175.017 176.117 0.089 0.000 1.222 654 I CA -0.628 60.712 61.300 0.067 0.000 1.046 654 I CB 2.106 40.202 38.000 0.160 0.000 1.272 654 I HN 0.150 nan 8.210 nan 0.000 0.425 655 D N 6.563 127.007 120.400 0.073 0.000 2.435 655 D HA 0.146 4.786 4.640 -0.000 0.000 0.230 655 D C -0.232 176.143 176.300 0.125 0.000 1.215 655 D CA -0.038 53.998 54.000 0.060 0.000 0.947 655 D CB 0.220 41.040 40.800 0.033 0.000 1.048 655 D HN 0.100 nan 8.370 nan 0.000 0.512 656 Y N 1.306 121.483 120.300 -0.204 0.000 2.610 656 Y HA -0.081 4.468 4.550 -0.000 0.000 0.332 656 Y C 1.348 177.054 175.900 -0.323 0.000 1.201 656 Y CA -0.074 57.790 58.100 -0.394 0.000 1.465 656 Y CB -0.065 37.906 38.460 -0.816 0.000 1.283 656 Y HN 0.462 nan 8.280 nan 0.000 0.563 657 Y N -1.221 119.157 120.300 0.130 0.000 4.779 657 Y HA -0.336 4.213 4.550 -0.000 0.000 0.284 657 Y C 0.744 176.677 175.900 0.055 0.000 0.973 657 Y CA 0.194 58.341 58.100 0.078 0.000 1.792 657 Y CB -0.878 37.638 38.460 0.093 0.000 1.120 657 Y HN 0.332 nan 8.280 nan 0.000 0.450 658 K N 2.332 122.838 120.400 0.176 0.000 2.339 658 K HA 0.313 4.633 4.320 -0.000 0.000 0.286 658 K C 1.043 177.688 176.600 0.076 0.000 1.050 658 K CA 0.684 57.035 56.287 0.108 0.000 0.956 658 K CB 1.053 33.596 32.500 0.072 0.000 0.990 658 K HN 0.370 nan 8.250 nan 0.000 0.475 659 K N 1.685 122.120 120.400 0.059 0.000 2.228 659 K HA -0.192 4.128 4.320 -0.000 0.000 0.205 659 K C 1.787 178.398 176.600 0.018 0.000 1.045 659 K CA 2.586 58.894 56.287 0.036 0.000 0.931 659 K CB -1.168 31.346 32.500 0.025 0.000 0.727 659 K HN 0.832 nan 8.250 nan 0.000 0.458 660 T N -2.656 111.909 114.554 0.017 0.000 3.035 660 T HA 0.039 4.389 4.350 -0.000 0.000 0.259 660 T C 1.224 175.925 174.700 0.002 0.000 1.078 660 T CA 0.572 62.675 62.100 0.004 0.000 1.132 660 T CB -0.436 68.433 68.868 0.001 0.000 0.900 660 T HN 0.354 nan 8.240 nan 0.000 0.480 661 T N 3.984 118.548 114.554 0.016 0.000 2.933 661 T HA 0.075 4.425 4.350 -0.000 0.000 0.306 661 T C 0.567 175.272 174.700 0.008 0.000 1.045 661 T CA 0.312 62.422 62.100 0.017 0.000 1.143 661 T CB -0.085 68.806 68.868 0.038 0.000 1.003 661 T HN 0.491 nan 8.240 nan 0.000 0.540 662 N N 0.735 119.438 118.700 0.004 0.000 2.828 662 N HA -0.165 4.575 4.740 -0.000 0.000 0.248 662 N C 1.275 176.776 175.510 -0.014 0.000 1.044 662 N CA 1.118 54.173 53.050 0.009 0.000 0.851 662 N CB -1.442 37.080 38.487 0.058 0.000 1.136 662 N HN 0.867 nan 8.380 nan 0.000 0.572 663 G N -0.336 108.450 108.800 -0.023 0.000 2.559 663 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.216 663 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.216 663 G C 1.327 176.211 174.900 -0.026 0.000 1.126 663 G CA 0.410 45.490 45.100 -0.034 0.000 0.778 663 G HN 0.389 nan 8.290 nan 0.000 0.543 664 R N -0.437 120.052 120.500 -0.018 0.000 2.507 664 R HA 0.311 4.651 4.340 -0.000 0.000 0.298 664 R C -0.253 176.050 176.300 0.005 0.000 0.999 664 R CA -0.241 55.854 56.100 -0.008 0.000 1.082 664 R CB 0.267 30.558 30.300 -0.013 0.000 1.246 664 R HN 0.254 nan 8.270 nan 0.000 0.553 665 L N 1.908 123.141 121.223 0.017 0.000 2.307 665 L HA 0.402 4.742 4.340 -0.000 0.000 0.282 665 L C -2.152 174.774 176.870 0.093 0.000 1.051 665 L CA -2.324 52.549 54.840 0.055 0.000 0.804 665 L CB 0.813 42.925 42.059 0.088 0.000 1.197 665 L HN -0.314 nan 8.230 nan 0.000 0.431 666 P HA -0.027 nan 4.420 nan 0.000 0.262 666 P C 0.967 178.463 177.300 0.327 0.000 1.199 666 P CA -0.031 63.198 63.100 0.215 0.000 0.763 666 P CB 0.784 32.585 31.700 0.168 0.000 0.790 667 V N 4.809 124.868 119.914 0.241 0.000 2.332 667 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 667 V C 1.946 178.224 176.094 0.305 0.000 1.055 667 V CA 1.808 64.233 62.300 0.208 0.000 1.038 667 V CB -0.761 31.103 31.823 0.069 0.000 0.651 667 V HN 0.616 nan 8.190 nan 0.000 0.450 668 K N -1.494 119.096 120.400 0.317 0.000 2.515 668 K HA -0.131 4.189 4.320 -0.000 0.000 0.196 668 K C 1.464 178.114 176.600 0.084 0.000 1.038 668 K CA 0.963 57.325 56.287 0.126 0.000 0.967 668 K CB -0.077 32.358 32.500 -0.109 0.000 0.780 668 K HN 0.596 nan 8.250 nan 0.000 0.483 669 W N 0.047 121.523 121.300 0.292 0.000 2.870 669 W HA 0.255 4.915 4.660 -0.000 0.000 0.358 669 W C 0.308 177.065 176.519 0.396 0.000 1.043 669 W CA -0.611 56.943 57.345 0.349 0.000 1.692 669 W CB 0.340 29.961 29.460 0.267 0.000 1.100 669 W HN -0.010 nan 8.180 nan 0.000 0.557 670 M N 1.300 121.175 119.600 0.459 0.000 2.318 670 M HA 0.566 5.046 4.480 -0.000 0.000 0.347 670 M C 0.257 176.392 176.300 -0.276 0.000 1.175 670 M CA 0.020 55.460 55.300 0.233 0.000 1.075 670 M CB 1.352 34.088 32.600 0.227 0.000 1.614 670 M HN -0.141 nan 8.290 nan 0.000 0.456 671 A N 6.038 128.556 122.820 -0.503 0.000 2.425 671 A HA 0.400 4.720 4.320 -0.000 0.000 0.249 671 A C -2.195 174.937 177.584 -0.754 0.000 1.084 671 A CA -1.371 49.967 52.037 -1.165 0.000 0.781 671 A CB -0.345 18.319 19.000 -0.561 0.000 1.019 671 A HN 0.753 nan 8.150 nan 0.000 0.490 672 P HA -0.245 nan 4.420 nan 0.000 0.216 672 P C 1.404 178.548 177.300 -0.261 0.000 1.153 672 P CA 1.738 64.457 63.100 -0.634 0.000 0.858 672 P CB 0.103 31.462 31.700 -0.567 0.000 0.789 673 E N 0.219 120.316 120.200 -0.172 0.000 2.209 673 E HA -0.191 4.159 4.350 -0.000 0.000 0.196 673 E C 1.831 178.385 176.600 -0.075 0.000 0.993 673 E CA 1.644 58.017 56.400 -0.044 0.000 0.819 673 E CB -1.127 28.530 29.700 -0.073 0.000 0.745 673 E HN 0.163 nan 8.360 nan 0.000 0.477 674 A N 0.895 123.636 122.820 -0.133 0.000 1.972 674 A HA -0.091 4.229 4.320 -0.000 0.000 0.219 674 A C 2.155 179.713 177.584 -0.044 0.000 1.169 674 A CA 1.319 53.323 52.037 -0.055 0.000 0.635 674 A CB -0.313 18.702 19.000 0.024 0.000 0.810 674 A HN 0.265 nan 8.150 nan 0.000 0.446 675 L N -2.408 118.746 121.223 -0.115 0.000 2.269 675 L HA 0.279 4.619 4.340 -0.000 0.000 0.200 675 L C 2.220 179.066 176.870 -0.041 0.000 1.069 675 L CA 1.204 55.932 54.840 -0.188 0.000 0.804 675 L CB -0.720 41.031 42.059 -0.514 0.000 0.987 675 L HN 0.466 nan 8.230 nan 0.000 0.468 676 F N 0.151 120.125 119.950 0.039 0.000 2.134 676 F HA -0.222 4.305 4.527 -0.000 0.000 0.299 676 F C 1.740 177.544 175.800 0.007 0.000 1.097 676 F CA 1.015 59.030 58.000 0.025 0.000 1.264 676 F CB 0.001 39.024 39.000 0.038 0.000 1.001 676 F HN 0.199 nan 8.300 nan 0.000 0.479 677 D N -1.029 119.489 120.400 0.197 0.000 2.417 677 D HA 0.040 4.680 4.640 -0.000 0.000 0.207 677 D C 0.247 176.632 176.300 0.141 0.000 1.075 677 D CA 0.192 54.274 54.000 0.137 0.000 0.851 677 D CB 0.207 41.071 40.800 0.107 0.000 0.976 677 D HN -0.005 nan 8.370 nan 0.000 0.505 678 R N 0.415 120.957 120.500 0.070 0.000 3.332 678 R HA -0.120 4.220 4.340 -0.000 0.000 0.263 678 R C -0.121 176.127 176.300 -0.087 0.000 1.053 678 R CA 0.339 56.464 56.100 0.041 0.000 0.705 678 R CB -2.862 27.506 30.300 0.114 0.000 1.166 678 R HN 0.311 nan 8.270 nan 0.000 0.427 679 V N -3.717 116.064 119.914 -0.221 0.000 3.141 679 V HA 0.896 5.016 4.120 -0.000 0.000 0.312 679 V C -0.787 175.129 176.094 -0.296 0.000 1.157 679 V CA -1.113 60.798 62.300 -0.648 0.000 1.041 679 V CB 3.248 34.563 31.823 -0.847 0.000 1.071 679 V HN 0.180 nan 8.190 nan 0.000 0.441 680 Y N 0.739 120.809 120.300 -0.383 0.000 2.348 680 Y HA 0.650 5.200 4.550 0.000 0.000 0.321 680 Y C -0.188 175.674 175.900 -0.063 0.000 1.163 680 Y CA 0.459 58.482 58.100 -0.128 0.000 1.070 680 Y CB 1.934 40.366 38.460 -0.048 0.000 1.250 680 Y HN 1.276 nan 8.280 nan 0.000 0.425 681 T N -0.397 114.050 114.554 -0.178 0.000 2.742 681 T HA 0.298 4.648 4.350 -0.000 0.000 0.282 681 T C 0.524 175.200 174.700 -0.040 0.000 1.025 681 T CA -0.626 61.429 62.100 -0.076 0.000 1.020 681 T CB 1.222 70.057 68.868 -0.054 0.000 1.317 681 T HN 0.687 nan 8.240 nan 0.000 0.538 682 H N 0.196 119.369 119.070 0.172 0.000 2.421 682 H HA -0.029 4.527 4.556 -0.000 0.000 0.298 682 H C 2.085 177.495 175.328 0.137 0.000 1.087 682 H CA 1.520 57.709 56.048 0.236 0.000 1.330 682 H CB -0.013 29.881 29.762 0.220 0.000 1.388 682 H HN 0.493 nan 8.280 nan 0.000 0.526 683 Q N 0.412 120.283 119.800 0.118 0.000 2.291 683 Q HA -0.028 4.312 4.340 -0.000 0.000 0.205 683 Q C 2.294 178.308 176.000 0.023 0.000 0.970 683 Q CA 0.496 56.313 55.803 0.023 0.000 0.876 683 Q CB -0.066 28.679 28.738 0.012 0.000 0.935 683 Q HN 0.356 nan 8.270 nan 0.000 0.455 684 S N 1.231 116.866 115.700 -0.108 0.000 2.387 684 S HA -0.091 4.379 4.470 -0.000 0.000 0.226 684 S C 1.328 175.982 174.600 0.090 0.000 1.026 684 S CA 0.868 58.911 58.200 -0.262 0.000 0.972 684 S CB -0.024 62.476 63.200 -1.166 0.000 0.814 684 S HN 0.307 nan 8.310 nan 0.000 0.477 685 D N 1.286 121.854 120.400 0.279 0.000 2.144 685 D HA -0.073 4.566 4.640 -0.000 0.000 0.200 685 D C 2.148 178.802 176.300 0.589 0.000 0.978 685 D CA 1.018 55.363 54.000 0.575 0.000 0.833 685 D CB -0.399 40.839 40.800 0.730 0.000 0.961 685 D HN 0.373 nan 8.370 nan 0.000 0.470 686 V N -0.494 119.567 119.914 0.246 0.000 2.667 686 V HA -0.097 4.023 4.120 -0.000 0.000 0.252 686 V C 2.010 178.271 176.094 0.278 0.000 1.065 686 V CA 0.997 63.296 62.300 -0.003 0.000 1.083 686 V CB -0.586 30.910 31.823 -0.546 0.000 0.692 686 V HN 0.290 nan 8.190 nan 0.000 0.468 687 W N 1.564 122.968 121.300 0.173 0.000 2.355 687 W HA -0.145 4.515 4.660 0.000 0.000 0.309 687 W C 2.364 179.121 176.519 0.397 0.000 1.206 687 W CA 2.230 59.738 57.345 0.271 0.000 1.284 687 W CB -0.792 28.794 29.460 0.211 0.000 1.145 687 W HN 0.428 nan 8.180 nan 0.000 0.502 688 S N 0.847 117.004 115.700 0.761 0.000 2.382 688 S HA -0.226 4.244 4.470 -0.000 0.000 0.228 688 S C 1.579 176.510 174.600 0.552 0.000 1.027 688 S CA 1.570 60.188 58.200 0.696 0.000 0.991 688 S CB -1.041 62.539 63.200 0.634 0.000 0.823 688 S HN 0.319 nan 8.310 nan 0.000 0.469 689 F N 2.598 122.777 119.950 0.381 0.000 2.171 689 F HA -0.040 4.487 4.527 -0.000 0.000 0.300 689 F C 2.251 178.170 175.800 0.198 0.000 1.090 689 F CA 1.161 59.346 58.000 0.309 0.000 1.293 689 F CB -0.870 38.366 39.000 0.393 0.000 1.013 689 F HN 0.226 nan 8.300 nan 0.000 0.486 690 G N -0.169 108.734 108.800 0.172 0.000 2.440 690 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.218 690 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.218 690 G C 1.705 176.704 174.900 0.165 0.000 1.154 690 G CA 1.256 46.255 45.100 -0.168 0.000 0.767 690 G HN 0.328 nan 8.290 nan 0.000 0.552 691 V N 0.860 121.043 119.914 0.448 0.000 2.427 691 V HA -0.114 4.006 4.120 -0.000 0.000 0.248 691 V C 2.644 178.932 176.094 0.323 0.000 1.051 691 V CA 1.519 64.034 62.300 0.358 0.000 1.048 691 V CB -0.450 31.434 31.823 0.101 0.000 0.666 691 V HN 0.368 nan 8.190 nan 0.000 0.456 692 L N -0.497 120.878 121.223 0.254 0.000 2.083 692 L HA -0.128 4.212 4.340 -0.000 0.000 0.209 692 L C 2.249 179.143 176.870 0.040 0.000 1.083 692 L CA 1.937 56.870 54.840 0.156 0.000 0.752 692 L CB -0.534 41.517 42.059 -0.013 0.000 0.899 692 L HN 0.203 nan 8.230 nan 0.000 0.433 693 M N -2.201 117.355 119.600 -0.073 0.000 2.117 693 M HA -0.252 4.228 4.480 -0.000 0.000 0.262 693 M C 2.159 178.621 176.300 0.271 0.000 1.065 693 M CA 2.214 57.527 55.300 0.023 0.000 1.114 693 M CB -0.548 32.017 32.600 -0.060 0.000 1.361 693 M HN 0.536 nan 8.290 nan 0.000 0.408 694 W N 1.481 122.855 121.300 0.123 0.000 2.388 694 W HA -0.166 4.494 4.660 -0.000 0.000 0.294 694 W C 1.964 178.562 176.519 0.132 0.000 1.212 694 W CA 1.572 59.021 57.345 0.174 0.000 1.271 694 W CB -0.025 29.557 29.460 0.203 0.000 1.126 694 W HN 0.201 nan 8.180 nan 0.000 0.535 695 E N 0.018 120.436 120.200 0.363 0.000 2.106 695 E HA -0.231 4.119 4.350 -0.000 0.000 0.192 695 E C 2.091 178.694 176.600 0.005 0.000 0.984 695 E CA 1.623 58.150 56.400 0.211 0.000 0.806 695 E CB -0.414 29.470 29.700 0.308 0.000 0.750 695 E HN 0.380 nan 8.360 nan 0.000 0.458 696 I N 0.094 120.658 120.570 -0.009 0.000 2.202 696 I HA -0.229 3.941 4.170 -0.000 0.000 0.242 696 I C 1.744 177.659 176.117 -0.336 0.000 1.091 696 I CA 1.117 62.314 61.300 -0.171 0.000 1.368 696 I CB -0.102 37.758 38.000 -0.232 0.000 1.058 696 I HN 0.030 nan 8.210 nan 0.000 0.410 697 F N 0.490 120.347 119.950 -0.155 0.000 2.748 697 F HA -0.079 4.448 4.527 -0.000 0.000 0.299 697 F C 2.316 177.957 175.800 -0.266 0.000 1.154 697 F CA 1.019 58.916 58.000 -0.172 0.000 1.446 697 F CB -0.416 38.504 39.000 -0.133 0.000 1.112 697 F HN 0.114 nan 8.300 nan 0.000 0.584 698 T N -2.963 111.412 114.554 -0.299 0.000 3.145 698 T HA 0.210 4.560 4.350 -0.000 0.000 0.255 698 T C 0.810 175.378 174.700 -0.221 0.000 1.039 698 T CA -0.151 61.716 62.100 -0.389 0.000 0.928 698 T CB -0.584 67.797 68.868 -0.812 0.000 1.029 698 T HN 0.195 nan 8.240 nan 0.000 0.554 699 L N 0.771 121.890 121.223 -0.174 0.000 3.678 699 L HA -0.212 4.128 4.340 -0.000 0.000 0.425 699 L C 1.186 178.014 176.870 -0.069 0.000 1.240 699 L CA 0.589 55.358 54.840 -0.119 0.000 0.876 699 L CB -2.110 39.887 42.059 -0.103 0.000 1.766 699 L HN 0.766 nan 8.230 nan 0.000 0.917 700 G N -1.459 107.313 108.800 -0.046 0.000 2.141 700 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.195 700 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.195 700 G C 0.474 175.411 174.900 0.062 0.000 1.012 700 G CA -0.042 45.077 45.100 0.031 0.000 0.696 700 G HN 0.990 nan 8.290 nan 0.000 0.508 701 G N -0.181 108.624 108.800 0.009 0.000 2.606 701 G HA2 0.528 4.488 3.960 -0.000 0.000 0.252 701 G HA3 0.528 4.488 3.960 -0.000 0.000 0.252 701 G C 0.335 175.437 174.900 0.336 0.000 1.206 701 G CA 0.544 45.699 45.100 0.092 0.000 0.861 701 G HN 0.848 nan 8.290 nan 0.000 0.561 702 S N 2.412 118.323 115.700 0.351 0.000 2.475 702 S HA 0.403 4.873 4.470 -0.000 0.000 0.281 702 S C -1.998 172.737 174.600 0.224 0.000 1.198 702 S CA -0.809 57.571 58.200 0.300 0.000 1.063 702 S CB 1.621 64.942 63.200 0.202 0.000 0.972 702 S HN 0.554 nan 8.310 nan 0.000 0.486 703 P HA 0.022 nan 4.420 nan 0.000 0.269 703 P C -0.792 176.197 177.300 -0.519 0.000 1.209 703 P CA 0.009 62.655 63.100 -0.756 0.000 0.776 703 P CB -0.077 31.049 31.700 -0.955 0.000 0.876 704 Y N -1.205 118.722 120.300 -0.622 0.000 3.037 704 Y HA -0.166 4.384 4.550 -0.000 0.000 0.204 704 Y C -1.391 174.418 175.900 -0.152 0.000 1.275 704 Y CA -0.093 57.811 58.100 -0.326 0.000 1.066 704 Y CB -2.768 35.531 38.460 -0.270 0.000 1.305 704 Y HN 0.418 nan 8.280 nan 0.000 0.499 705 P HA 0.138 nan 4.420 nan 0.000 0.262 705 P C 1.224 178.560 177.300 0.059 0.000 1.182 705 P CA 1.800 64.942 63.100 0.069 0.000 0.761 705 P CB 1.233 33.005 31.700 0.119 0.000 0.795 706 G N 3.025 111.855 108.800 0.050 0.000 2.205 706 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.261 706 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.261 706 G C 0.098 175.004 174.900 0.010 0.000 0.980 706 G CA -0.129 44.989 45.100 0.030 0.000 0.632 706 G HN 0.547 nan 8.290 nan 0.000 0.533 707 I N 3.367 123.945 120.570 0.014 0.000 2.330 707 I HA 0.308 4.478 4.170 -0.000 0.000 0.289 707 I C -1.746 174.361 176.117 -0.017 0.000 1.001 707 I CA -2.297 58.989 61.300 -0.023 0.000 1.193 707 I CB 1.707 39.678 38.000 -0.049 0.000 1.345 707 I HN -0.072 nan 8.210 nan 0.000 0.461 708 P HA -0.013 nan 4.420 nan 0.000 0.271 708 P C 1.050 178.336 177.300 -0.023 0.000 1.218 708 P CA -0.190 62.904 63.100 -0.009 0.000 0.780 708 P CB 1.588 33.283 31.700 -0.009 0.000 0.901 709 V N 1.490 121.403 119.914 -0.002 0.000 2.392 709 V HA -0.243 3.877 4.120 -0.000 0.000 0.249 709 V C 1.942 178.023 176.094 -0.021 0.000 1.059 709 V CA 2.145 64.442 62.300 -0.005 0.000 1.051 709 V CB -1.364 30.476 31.823 0.028 0.000 0.658 709 V HN 0.591 nan 8.190 nan 0.000 0.455 710 E N 0.842 121.029 120.200 -0.021 0.000 2.338 710 E HA -0.216 4.134 4.350 -0.000 0.000 0.197 710 E C 1.713 178.302 176.600 -0.018 0.000 1.007 710 E CA 1.650 58.033 56.400 -0.028 0.000 0.849 710 E CB -0.368 29.318 29.700 -0.022 0.000 0.774 710 E HN 0.862 nan 8.360 nan 0.000 0.506 711 E N 0.142 120.328 120.200 -0.023 0.000 2.460 711 E HA 0.056 4.406 4.350 -0.000 0.000 0.200 711 E C 1.783 178.363 176.600 -0.033 0.000 1.011 711 E CA -0.252 56.134 56.400 -0.025 0.000 0.912 711 E CB 0.075 29.749 29.700 -0.043 0.000 0.953 711 E HN 0.034 nan 8.360 nan 0.000 0.494 712 L N 0.592 121.786 121.223 -0.049 0.000 1.990 712 L HA -0.193 4.147 4.340 -0.000 0.000 0.213 712 L C 1.813 178.663 176.870 -0.033 0.000 1.072 712 L CA 1.846 56.613 54.840 -0.122 0.000 0.755 712 L CB -0.481 41.464 42.059 -0.192 0.000 0.889 712 L HN 0.027 nan 8.230 nan 0.000 0.432 713 F N 0.434 120.290 119.950 -0.157 0.000 2.269 713 F HA -0.154 4.373 4.527 0.000 0.000 0.301 713 F C 2.579 178.394 175.800 0.026 0.000 1.082 713 F CA 1.701 59.645 58.000 -0.092 0.000 1.360 713 F CB -1.265 37.658 39.000 -0.129 0.000 1.041 713 F HN 0.197 nan 8.300 nan 0.000 0.512 714 K N 0.603 121.099 120.400 0.160 0.000 2.025 714 K HA -0.069 4.251 4.320 -0.000 0.000 0.207 714 K C 2.019 178.644 176.600 0.042 0.000 1.049 714 K CA 1.693 58.040 56.287 0.100 0.000 0.933 714 K CB -1.375 31.157 32.500 0.055 0.000 0.714 714 K HN 0.362 nan 8.250 nan 0.000 0.438 715 L N 0.230 121.449 121.223 -0.007 0.000 2.083 715 L HA -0.084 4.255 4.340 -0.000 0.000 0.209 715 L C 2.785 179.671 176.870 0.026 0.000 1.083 715 L CA 0.920 55.747 54.840 -0.021 0.000 0.752 715 L CB -0.421 41.566 42.059 -0.119 0.000 0.899 715 L HN 0.280 nan 8.230 nan 0.000 0.433 716 L N 0.300 121.500 121.223 -0.038 0.000 2.017 716 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 716 L C 3.252 180.127 176.870 0.009 0.000 1.073 716 L CA 1.778 56.585 54.840 -0.055 0.000 0.745 716 L CB -0.884 41.013 42.059 -0.271 0.000 0.894 716 L HN 0.246 nan 8.230 nan 0.000 0.432 717 K N 0.400 120.821 120.400 0.035 0.000 2.147 717 K HA -0.189 4.131 4.320 -0.000 0.000 0.205 717 K C 1.717 178.341 176.600 0.040 0.000 1.049 717 K CA 1.723 58.047 56.287 0.062 0.000 0.936 717 K CB -0.776 31.773 32.500 0.081 0.000 0.722 717 K HN 0.496 nan 8.250 nan 0.000 0.446 718 E N -1.488 118.736 120.200 0.039 0.000 2.502 718 E HA 0.217 4.567 4.350 -0.000 0.000 0.194 718 E C 1.114 177.744 176.600 0.049 0.000 1.062 718 E CA 0.239 56.661 56.400 0.036 0.000 0.867 718 E CB 0.124 29.842 29.700 0.030 0.000 0.888 718 E HN 0.691 nan 8.360 nan 0.000 0.510 719 G N 1.378 110.212 108.800 0.056 0.000 2.213 719 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.226 719 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.226 719 G C 0.188 175.122 174.900 0.058 0.000 0.992 719 G CA 0.178 45.309 45.100 0.052 0.000 0.632 719 G HN 0.497 nan 8.290 nan 0.000 0.511 720 H N 1.747 120.810 119.070 -0.011 0.000 3.038 720 H HA 0.597 5.153 4.556 -0.000 0.000 0.338 720 H C 0.576 175.886 175.328 -0.031 0.000 1.041 720 H CA 0.752 56.790 56.048 -0.018 0.000 1.394 720 H CB 0.413 30.154 29.762 -0.035 0.000 1.357 720 H HN 0.298 nan 8.280 nan 0.000 0.600 721 R N 4.067 124.091 120.500 -0.793 0.000 2.643 721 R HA 0.190 4.530 4.340 -0.000 0.000 0.269 721 R C -0.483 175.376 176.300 -0.735 0.000 1.037 721 R CA -0.911 54.807 56.100 -0.637 0.000 0.894 721 R CB 1.322 31.480 30.300 -0.237 0.000 1.238 721 R HN 0.764 nan 8.270 nan 0.000 0.459 722 M N 1.687 120.820 119.600 -0.778 0.000 2.252 722 M HA 0.015 4.495 4.480 -0.000 0.000 0.321 722 M C 0.197 176.504 176.300 0.012 0.000 1.070 722 M CA 0.740 55.709 55.300 -0.551 0.000 1.143 722 M CB 0.258 32.168 32.600 -1.151 0.000 1.498 722 M HN 0.273 nan 8.290 nan 0.000 0.445 723 D N 1.841 122.308 120.400 0.112 0.000 2.377 723 D HA 0.106 4.746 4.640 -0.000 0.000 0.245 723 D C -0.145 176.229 176.300 0.123 0.000 1.196 723 D CA -0.219 53.861 54.000 0.133 0.000 0.962 723 D CB 0.565 41.406 40.800 0.069 0.000 1.127 723 D HN 0.389 nan 8.370 nan 0.000 0.471 724 K N 1.286 121.378 120.400 -0.513 0.000 2.416 724 K HA 0.138 4.458 4.320 -0.000 0.000 0.283 724 K C -2.372 174.100 176.600 -0.214 0.000 1.037 724 K CA -0.996 54.832 56.287 -0.765 0.000 0.995 724 K CB 0.193 31.994 32.500 -1.165 0.000 0.938 724 K HN 0.019 nan 8.250 nan 0.000 0.475 725 P HA 0.002 nan 4.420 nan 0.000 0.268 725 P C -0.181 177.054 177.300 -0.108 0.000 1.205 725 P CA -0.075 62.926 63.100 -0.165 0.000 0.771 725 P CB 1.153 32.698 31.700 -0.258 0.000 0.858 726 A N 3.240 126.009 122.820 -0.085 0.000 1.978 726 A HA -0.228 4.092 4.320 -0.000 0.000 0.220 726 A C 1.451 179.026 177.584 -0.014 0.000 1.170 726 A CA 1.865 53.870 52.037 -0.054 0.000 0.636 726 A CB -1.178 17.796 19.000 -0.044 0.000 0.810 726 A HN 0.606 nan 8.150 nan 0.000 0.448 727 N N -1.153 117.570 118.700 0.038 0.000 2.461 727 N HA 0.098 4.838 4.740 -0.000 0.000 0.188 727 N C 0.347 176.028 175.510 0.285 0.000 1.134 727 N CA 0.795 53.936 53.050 0.152 0.000 0.878 727 N CB -0.301 38.300 38.487 0.192 0.000 0.972 727 N HN 0.723 nan 8.380 nan 0.000 0.456 728 C N -1.221 118.157 119.300 0.130 0.000 2.719 728 C HA 0.758 5.218 4.460 -0.000 0.000 0.327 728 C C 0.905 175.874 174.990 -0.035 0.000 1.238 728 C CA -1.104 57.946 59.018 0.053 0.000 1.727 728 C CB 0.932 28.405 27.740 -0.445 0.000 2.256 728 C HN 0.367 nan 8.230 nan 0.000 0.489 729 T N 0.775 115.317 114.554 -0.020 0.000 2.788 729 T HA 0.221 4.571 4.350 -0.000 0.000 0.287 729 T C 0.904 175.594 174.700 -0.018 0.000 1.007 729 T CA -0.186 61.890 62.100 -0.041 0.000 1.005 729 T CB 0.361 69.222 68.868 -0.013 0.000 1.012 729 T HN 0.768 nan 8.240 nan 0.000 0.530 730 N N 0.320 119.019 118.700 -0.002 0.000 2.309 730 N HA -0.107 4.633 4.740 -0.000 0.000 0.182 730 N C 1.730 177.272 175.510 0.053 0.000 1.018 730 N CA 1.089 54.170 53.050 0.053 0.000 0.876 730 N CB -0.317 38.191 38.487 0.035 0.000 0.972 730 N HN 0.876 nan 8.380 nan 0.000 0.434 731 E N 1.155 121.362 120.200 0.012 0.000 2.051 731 E HA -0.088 4.262 4.350 -0.000 0.000 0.192 731 E C 1.937 178.517 176.600 -0.034 0.000 0.991 731 E CA 0.664 57.062 56.400 -0.004 0.000 0.799 731 E CB -0.025 29.679 29.700 0.007 0.000 0.748 731 E HN 0.243 nan 8.360 nan 0.000 0.449 732 L N 0.112 121.301 121.223 -0.056 0.000 2.141 732 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 732 L C 2.500 179.276 176.870 -0.157 0.000 1.094 732 L CA 0.910 55.657 54.840 -0.154 0.000 0.763 732 L CB -0.406 41.450 42.059 -0.339 0.000 0.908 732 L HN 0.298 nan 8.230 nan 0.000 0.437 733 Y N 0.564 120.739 120.300 -0.209 0.000 2.263 733 Y HA -0.283 4.267 4.550 -0.000 0.000 0.292 733 Y C 2.617 178.409 175.900 -0.181 0.000 1.130 733 Y CA 1.864 59.857 58.100 -0.178 0.000 1.179 733 Y CB -0.241 38.160 38.460 -0.099 0.000 0.998 733 Y HN 0.149 nan 8.280 nan 0.000 0.532 734 M N -0.050 119.423 119.600 -0.213 0.000 2.213 734 M HA -0.139 4.341 4.480 -0.000 0.000 0.263 734 M C 2.407 178.525 176.300 -0.302 0.000 1.062 734 M CA 2.490 57.628 55.300 -0.271 0.000 1.105 734 M CB -1.433 31.099 32.600 -0.114 0.000 1.385 734 M HN 0.615 nan 8.290 nan 0.000 0.417 735 M N -0.425 119.028 119.600 -0.246 0.000 2.086 735 M HA -0.177 4.303 4.480 -0.000 0.000 0.261 735 M C 2.318 178.379 176.300 -0.398 0.000 1.067 735 M CA 2.201 57.364 55.300 -0.228 0.000 1.116 735 M CB -0.193 32.327 32.600 -0.133 0.000 1.348 735 M HN 0.618 nan 8.290 nan 0.000 0.407 736 M N -0.312 118.958 119.600 -0.549 0.000 2.073 736 M HA -0.244 4.236 4.480 -0.000 0.000 0.258 736 M C 2.149 177.608 176.300 -1.403 0.000 1.070 736 M CA 1.600 56.293 55.300 -1.011 0.000 1.103 736 M CB -0.629 31.383 32.600 -0.979 0.000 1.321 736 M HN 0.204 nan 8.290 nan 0.000 0.405 737 R N 0.673 120.565 120.500 -1.013 0.000 2.091 737 R HA -0.133 4.207 4.340 -0.000 0.000 0.238 737 R C 1.612 177.607 176.300 -0.508 0.000 1.136 737 R CA 1.446 57.142 56.100 -0.674 0.000 0.959 737 R CB -1.263 28.685 30.300 -0.588 0.000 0.856 737 R HN 0.449 nan 8.270 nan 0.000 0.437 738 D N 0.047 120.213 120.400 -0.390 0.000 2.144 738 D HA -0.120 4.519 4.640 -0.000 0.000 0.199 738 D C 1.901 178.140 176.300 -0.103 0.000 0.984 738 D CA 0.892 54.824 54.000 -0.114 0.000 0.834 738 D CB -0.377 40.391 40.800 -0.053 0.000 0.955 738 D HN 0.175 nan 8.370 nan 0.000 0.465 739 C N 0.210 119.295 119.300 -0.358 0.000 2.419 739 C HA -0.116 4.344 4.460 -0.000 0.000 0.281 739 C C 1.524 176.339 174.990 -0.293 0.000 1.336 739 C CA -0.094 58.727 59.018 -0.327 0.000 1.770 739 C CB -0.907 26.550 27.740 -0.471 0.000 1.929 739 C HN 0.436 nan 8.230 nan 0.000 0.509 740 W N 0.603 121.616 121.300 -0.477 0.000 3.269 740 W HA 0.290 4.950 4.660 -0.000 0.000 0.413 740 W C 0.845 177.198 176.519 -0.278 0.000 1.057 740 W CA -0.772 56.043 57.345 -0.882 0.000 1.953 740 W CB -1.577 27.247 29.460 -1.059 0.000 1.053 740 W HN 0.456 nan 8.180 nan 0.000 0.753 741 H N 0.143 119.299 119.070 0.143 0.000 2.790 741 H HA 0.159 4.715 4.556 -0.000 0.000 0.358 741 H C 1.293 176.817 175.328 0.326 0.000 1.103 741 H CA 1.008 57.160 56.048 0.174 0.000 1.426 741 H CB 1.518 31.332 29.762 0.086 0.000 1.424 741 H HN 0.083 nan 8.280 nan 0.000 0.599 742 A N 4.367 127.408 122.820 0.368 0.000 1.930 742 A HA -0.046 4.274 4.320 -0.000 0.000 0.217 742 A C 1.005 178.713 177.584 0.207 0.000 1.175 742 A CA 0.620 52.822 52.037 0.274 0.000 0.627 742 A CB -0.004 19.104 19.000 0.180 0.000 0.815 742 A HN 0.365 nan 8.150 nan 0.000 0.443 743 V N 1.364 121.398 119.914 0.199 0.000 2.408 743 V HA 0.130 4.250 4.120 -0.000 0.000 0.267 743 V C -1.484 174.671 176.094 0.102 0.000 1.047 743 V CA -0.934 61.431 62.300 0.109 0.000 0.937 743 V CB 1.094 32.950 31.823 0.055 0.000 0.999 743 V HN 0.242 nan 8.190 nan 0.000 0.472 744 P HA -0.179 nan 4.420 nan 0.000 0.215 744 P C 1.797 179.112 177.300 0.025 0.000 1.157 744 P CA 1.807 64.944 63.100 0.061 0.000 0.874 744 P CB 0.095 31.807 31.700 0.021 0.000 0.790 745 S N -2.092 113.610 115.700 0.005 0.000 2.507 745 S HA -0.129 4.341 4.470 -0.000 0.000 0.235 745 S C 2.078 176.640 174.600 -0.065 0.000 0.988 745 S CA 1.250 59.439 58.200 -0.019 0.000 0.944 745 S CB -1.429 61.765 63.200 -0.011 0.000 0.762 745 S HN 0.255 nan 8.310 nan 0.000 0.526 746 Q N 0.902 120.640 119.800 -0.103 0.000 2.392 746 Q HA 0.309 4.649 4.340 -0.000 0.000 0.203 746 Q C 1.055 176.893 176.000 -0.269 0.000 0.917 746 Q CA 0.040 55.685 55.803 -0.264 0.000 0.939 746 Q CB -0.442 28.019 28.738 -0.462 0.000 1.063 746 Q HN 0.749 nan 8.270 nan 0.000 0.516 747 R N 1.616 122.067 120.500 -0.081 0.000 2.531 747 R HA 0.355 4.695 4.340 -0.000 0.000 0.273 747 R C -2.285 173.967 176.300 -0.080 0.000 1.070 747 R CA -1.824 54.267 56.100 -0.014 0.000 1.112 747 R CB 0.747 31.071 30.300 0.040 0.000 1.049 747 R HN 0.281 nan 8.270 nan 0.000 0.508 748 P HA -0.005 nan 4.420 nan 0.000 0.272 748 P C -0.416 176.767 177.300 -0.195 0.000 1.240 748 P CA -0.256 62.770 63.100 -0.124 0.000 0.791 748 P CB 0.620 32.252 31.700 -0.114 0.000 0.978 749 T N -2.330 112.124 114.554 -0.166 0.000 2.847 749 T HA 0.280 4.630 4.350 -0.000 0.000 0.279 749 T C 1.059 175.608 174.700 -0.251 0.000 0.984 749 T CA -0.330 61.651 62.100 -0.198 0.000 0.988 749 T CB 0.038 68.860 68.868 -0.077 0.000 1.040 749 T HN 0.092 nan 8.240 nan 0.000 0.528 750 F N 0.244 120.125 119.950 -0.115 0.000 2.293 750 F HA 0.139 4.666 4.527 -0.000 0.000 0.300 750 F C 2.535 178.247 175.800 -0.147 0.000 1.086 750 F CA 0.961 58.845 58.000 -0.195 0.000 1.375 750 F CB -0.421 38.452 39.000 -0.212 0.000 1.045 750 F HN 0.641 nan 8.300 nan 0.000 0.516 751 K N 0.377 120.816 120.400 0.064 0.000 2.057 751 K HA -0.201 4.119 4.320 -0.000 0.000 0.206 751 K C 1.945 178.557 176.600 0.021 0.000 1.050 751 K CA 1.513 57.822 56.287 0.036 0.000 0.935 751 K CB -0.130 32.384 32.500 0.024 0.000 0.715 751 K HN 0.310 nan 8.250 nan 0.000 0.439 752 Q N 0.464 120.260 119.800 -0.008 0.000 2.124 752 Q HA -0.126 4.214 4.340 -0.000 0.000 0.202 752 Q C 2.246 178.246 176.000 -0.001 0.000 0.977 752 Q CA 1.296 57.093 55.803 -0.010 0.000 0.850 752 Q CB -0.070 28.647 28.738 -0.035 0.000 0.901 752 Q HN 0.328 nan 8.270 nan 0.000 0.429 753 L N -0.107 121.101 121.223 -0.026 0.000 2.046 753 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 753 L C 2.351 179.260 176.870 0.066 0.000 1.077 753 L CA 0.735 55.572 54.840 -0.005 0.000 0.747 753 L CB -0.436 41.565 42.059 -0.097 0.000 0.896 753 L HN 0.095 nan 8.230 nan 0.000 0.432 754 V N -0.085 119.864 119.914 0.059 0.000 2.295 754 V HA -0.293 3.827 4.120 -0.000 0.000 0.246 754 V C 2.366 178.579 176.094 0.199 0.000 1.049 754 V CA 1.907 64.280 62.300 0.122 0.000 1.024 754 V CB -0.456 31.400 31.823 0.056 0.000 0.648 754 V HN 0.465 nan 8.190 nan 0.000 0.447 755 E N -0.337 119.935 120.200 0.119 0.000 2.110 755 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 755 E C 1.969 178.620 176.600 0.084 0.000 0.988 755 E CA 1.400 57.860 56.400 0.099 0.000 0.804 755 E CB -0.152 29.584 29.700 0.059 0.000 0.745 755 E HN 0.613 nan 8.360 nan 0.000 0.458 756 D N 0.533 120.979 120.400 0.076 0.000 2.123 756 D HA -0.082 4.558 4.640 -0.000 0.000 0.200 756 D C 2.105 178.456 176.300 0.084 0.000 0.976 756 D CA 0.703 54.740 54.000 0.061 0.000 0.831 756 D CB -0.024 40.801 40.800 0.042 0.000 0.974 756 D HN 0.152 nan 8.370 nan 0.000 0.469 757 L N 0.760 122.068 121.223 0.142 0.000 2.093 757 L HA -0.166 4.173 4.340 -0.000 0.000 0.208 757 L C 2.189 179.114 176.870 0.093 0.000 1.085 757 L CA 0.902 55.850 54.840 0.181 0.000 0.755 757 L CB -0.233 42.022 42.059 0.327 0.000 0.904 757 L HN -0.075 nan 8.230 nan 0.000 0.435 758 D N 0.190 120.646 120.400 0.093 0.000 2.117 758 D HA -0.219 4.420 4.640 -0.000 0.000 0.197 758 D C 2.301 178.546 176.300 -0.091 0.000 0.987 758 D CA 1.168 55.086 54.000 -0.137 0.000 0.829 758 D CB 0.079 40.892 40.800 0.021 0.000 0.961 758 D HN 0.081 nan 8.370 nan 0.000 0.460 759 R N -0.033 120.461 120.500 -0.010 0.000 2.075 759 R HA -0.035 4.305 4.340 -0.000 0.000 0.232 759 R C 2.511 178.813 176.300 0.004 0.000 1.126 759 R CA 0.977 57.076 56.100 -0.003 0.000 0.963 759 R CB -0.269 30.041 30.300 0.016 0.000 0.858 759 R HN 0.241 nan 8.270 nan 0.000 0.435 760 I N 0.965 121.549 120.570 0.023 0.000 2.252 760 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 760 I C 2.338 178.480 176.117 0.041 0.000 1.102 760 I CA 0.613 61.944 61.300 0.052 0.000 1.385 760 I CB -0.255 37.791 38.000 0.076 0.000 1.064 760 I HN 0.235 nan 8.210 nan 0.000 0.414 761 L N 0.482 121.693 121.223 -0.019 0.000 2.017 761 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 761 L C 2.466 179.305 176.870 -0.051 0.000 1.073 761 L CA 2.138 56.941 54.840 -0.062 0.000 0.745 761 L CB -0.899 41.050 42.059 -0.183 0.000 0.894 761 L HN 0.142 nan 8.230 nan 0.000 0.432 762 T N 0.013 114.525 114.554 -0.069 0.000 2.708 762 T HA -0.145 4.205 4.350 -0.000 0.000 0.266 762 T C 1.955 176.649 174.700 -0.009 0.000 1.037 762 T CA 1.787 63.859 62.100 -0.048 0.000 1.146 762 T CB -0.359 68.477 68.868 -0.053 0.000 0.865 762 T HN 0.303 nan 8.240 nan 0.000 0.435 763 L N 0.756 121.983 121.223 0.008 0.000 2.191 763 L HA -0.107 4.233 4.340 -0.000 0.000 0.212 763 L C 2.826 179.722 176.870 0.043 0.000 1.103 763 L CA 1.063 55.917 54.840 0.023 0.000 0.769 763 L CB -1.139 40.937 42.059 0.028 0.000 0.908 763 L HN 0.308 nan 8.230 nan 0.000 0.438 764 T N -0.766 113.830 114.554 0.070 0.000 2.777 764 T HA -0.084 4.266 4.350 -0.000 0.000 0.266 764 T C 1.172 175.917 174.700 0.074 0.000 1.040 764 T CA 0.932 63.100 62.100 0.114 0.000 1.141 764 T CB -0.120 68.870 68.868 0.202 0.000 0.868 764 T HN 0.332 nan 8.240 nan 0.000 0.444 765 T N 0.000 114.580 114.554 0.043 0.000 3.816 765 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 765 T CA 0.000 62.115 62.100 0.025 0.000 1.349 765 T CB 0.000 68.869 68.868 0.002 0.000 0.612 765 T HN 0.000 nan 8.240 nan 0.000 0.658