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 2ixe_1_A DATA FIRST_RESID 469 DATA SEQUENCE GSLAPLNMKG LVKFQDVSFA YPNHPNVQVL QGLTFTLYPG KVTALVGPNG DATA SEQUENCE SGKSTVAALL QNLYQPTGGK VLLDGEPLVQ YDHHYLHTQV AAVGQEPLLF DATA SEQUENCE GRSFRENIAY GLTRTPTMEE ITAVAMESGA HDFISGFPQG YDTEVGETGN DATA SEQUENCE QLSGGQRQAV ALARALIRKP RLLILDNATS ALDAGNQLRV QRLLYESPEW DATA SEQUENCE ASRTVLLITQ QLSLAERAHH ILFLKEGSVC EQGTHLQLME RGGCYRSMVE DATA SEQUENCE A 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 469 G HA2 0.000 nan 3.960 nan 0.000 0.244 469 G HA3 0.000 3.980 3.960 0.034 0.000 0.244 469 G C 0.000 174.875 174.900 -0.041 0.000 0.946 469 G CA 0.000 45.073 45.100 -0.045 0.000 0.502 470 S N -0.755 114.897 115.700 -0.080 0.000 3.053 470 S HA 0.384 4.875 4.470 0.034 0.000 0.255 470 S C 0.052 174.577 174.600 -0.124 0.000 0.976 470 S CA -0.329 57.829 58.200 -0.071 0.000 1.159 470 S CB 0.313 63.475 63.200 -0.063 0.000 1.110 470 S HN 0.444 nan 8.310 nan 0.000 0.633 471 L N 2.731 123.821 121.223 -0.222 0.000 2.397 471 L HA 0.697 5.058 4.340 0.034 0.000 0.271 471 L C 0.520 177.209 176.870 -0.302 0.000 1.148 471 L CA 0.287 54.916 54.840 -0.351 0.000 0.825 471 L CB 0.601 42.210 42.059 -0.749 0.000 1.117 471 L HN 0.500 nan 8.230 nan 0.000 0.456 472 A N 4.513 127.065 122.820 -0.447 0.000 3.411 472 A HA 0.464 4.804 4.320 0.034 0.000 0.238 472 A C -2.341 174.759 177.584 -0.807 0.000 1.140 472 A CA -0.704 50.747 52.037 -0.976 0.000 0.980 472 A CB -0.218 18.505 19.000 -0.462 0.000 1.371 472 A HN 0.527 nan 8.150 nan 0.000 0.700 473 P HA 0.237 nan 4.420 nan 0.000 0.269 473 P C 1.043 178.320 177.300 -0.038 0.000 1.215 473 P CA -0.273 62.715 63.100 -0.186 0.000 0.780 473 P CB 0.969 32.647 31.700 -0.038 0.000 0.898 474 L N 0.487 121.718 121.223 0.012 0.000 2.017 474 L HA -0.102 4.259 4.340 0.034 0.000 0.208 474 L C 1.058 177.985 176.870 0.095 0.000 1.073 474 L CA 1.461 56.340 54.840 0.065 0.000 0.745 474 L CB -0.541 41.538 42.059 0.033 0.000 0.894 474 L HN 0.414 nan 8.230 nan 0.000 0.432 475 N N 0.067 118.811 118.700 0.073 0.000 2.443 475 N HA 0.490 5.250 4.740 0.034 0.000 0.295 475 N C -0.869 174.700 175.510 0.099 0.000 1.076 475 N CA -0.127 52.965 53.050 0.070 0.000 0.919 475 N CB 2.060 40.572 38.487 0.041 0.000 1.176 475 N HN -0.024 nan 8.380 nan 0.000 0.487 476 M N 0.967 120.619 119.600 0.087 0.000 2.378 476 M HA 0.377 4.877 4.480 0.034 0.000 0.289 476 M C 0.424 176.751 176.300 0.044 0.000 1.136 476 M CA -0.541 54.812 55.300 0.088 0.000 0.917 476 M CB 1.597 34.262 32.600 0.108 0.000 1.669 476 M HN 0.528 nan 8.290 nan 0.000 0.461 477 K N 2.442 122.869 120.400 0.044 0.000 2.128 477 K HA 0.434 4.775 4.320 0.034 0.000 0.202 477 K C 1.164 177.780 176.600 0.027 0.000 1.050 477 K CA 1.253 57.560 56.287 0.033 0.000 0.966 477 K CB -0.750 31.775 32.500 0.042 0.000 0.759 477 K HN 1.696 nan 8.250 nan 0.000 0.454 478 G N -0.404 108.411 108.800 0.024 0.000 2.131 478 G HA2 -0.076 3.904 3.960 0.034 0.000 0.201 478 G HA3 -0.076 3.904 3.960 0.034 0.000 0.201 478 G C 0.018 174.930 174.900 0.020 0.000 1.000 478 G CA 0.037 45.147 45.100 0.016 0.000 0.680 478 G HN 0.800 nan 8.290 nan 0.000 0.514 479 L N 1.577 122.809 121.223 0.015 0.000 2.433 479 L HA 0.626 4.986 4.340 0.034 0.000 0.275 479 L C 0.315 177.171 176.870 -0.023 0.000 1.128 479 L CA -0.297 54.532 54.840 -0.019 0.000 0.875 479 L CB 1.156 43.204 42.059 -0.019 0.000 1.171 479 L HN 0.075 nan 8.230 nan 0.000 0.463 480 V N 5.890 125.787 119.914 -0.028 0.000 2.483 480 V HA 0.523 4.663 4.120 0.034 0.000 0.295 480 V C -0.103 175.989 176.094 -0.002 0.000 1.035 480 V CA -0.804 61.514 62.300 0.029 0.000 0.896 480 V CB 1.645 33.536 31.823 0.114 0.000 0.986 480 V HN 0.686 nan 8.190 nan 0.000 0.447 481 K N 3.977 124.384 120.400 0.011 0.000 2.471 481 K HA 0.553 4.893 4.320 0.034 0.000 0.252 481 K C -1.692 174.894 176.600 -0.023 0.000 0.938 481 K CA -0.544 55.714 56.287 -0.050 0.000 0.796 481 K CB 2.185 34.642 32.500 -0.072 0.000 1.161 481 K HN 0.396 nan 8.250 nan 0.000 0.425 482 F N 2.221 121.821 119.950 -0.583 0.000 2.410 482 F HA 0.272 4.820 4.527 0.034 0.000 0.349 482 F C 0.238 175.821 175.800 -0.361 0.000 1.117 482 F CA -0.402 57.250 58.000 -0.579 0.000 1.104 482 F CB 1.561 39.903 39.000 -1.097 0.000 1.122 482 F HN 0.261 nan 8.300 nan 0.000 0.483 483 Q N 2.591 122.319 119.800 -0.120 0.000 2.401 483 Q HA 0.193 4.554 4.340 0.034 0.000 0.260 483 Q C -0.804 175.168 176.000 -0.047 0.000 1.034 483 Q CA -0.663 55.100 55.803 -0.066 0.000 0.737 483 Q CB 1.362 30.062 28.738 -0.063 0.000 1.227 483 Q HN 0.658 nan 8.270 nan 0.000 0.488 484 D N 1.144 121.543 120.400 -0.003 0.000 2.689 484 D HA -0.162 4.499 4.640 0.034 0.000 0.237 484 D C -1.078 175.228 176.300 0.009 0.000 1.148 484 D CA 0.450 54.461 54.000 0.017 0.000 0.656 484 D CB -0.605 40.202 40.800 0.010 0.000 1.050 484 D HN 0.258 nan 8.370 nan 0.000 0.426 485 V N 1.020 120.944 119.914 0.016 0.000 2.614 485 V HA 0.390 4.530 4.120 0.034 0.000 0.291 485 V C 0.967 177.103 176.094 0.071 0.000 1.049 485 V CA 0.128 62.425 62.300 -0.005 0.000 1.038 485 V CB 1.689 33.472 31.823 -0.066 0.000 0.980 485 V HN 0.318 nan 8.190 nan 0.000 0.481 486 S N 4.208 119.946 115.700 0.064 0.000 2.542 486 S HA 0.832 5.323 4.470 0.034 0.000 0.293 486 S C -1.090 173.609 174.600 0.165 0.000 1.089 486 S CA -0.428 57.830 58.200 0.097 0.000 0.961 486 S CB 1.756 64.987 63.200 0.052 0.000 1.062 486 S HN 0.576 nan 8.310 nan 0.000 0.483 487 F N 1.336 121.264 119.950 -0.037 0.000 2.635 487 F HA 0.662 5.211 4.527 0.036 0.000 0.314 487 F C -1.270 174.464 175.800 -0.109 0.000 1.119 487 F CA -0.377 57.567 58.000 -0.094 0.000 1.000 487 F CB 0.879 39.795 39.000 -0.140 0.000 1.278 487 F HN 0.703 nan 8.300 nan 0.000 0.446 488 A N 4.154 126.370 122.820 -1.007 0.000 2.401 488 A HA 0.686 5.026 4.320 0.034 0.000 0.310 488 A C -1.992 174.746 177.584 -1.410 0.000 1.075 488 A CA -0.600 50.923 52.037 -0.857 0.000 0.746 488 A CB 0.741 19.533 19.000 -0.346 0.000 1.277 488 A HN 0.702 nan 8.150 nan 0.000 0.425 489 Y N 1.817 121.683 120.300 -0.724 0.000 2.610 489 Y HA 0.157 4.728 4.550 0.034 0.000 0.332 489 Y C -1.300 174.472 175.900 -0.213 0.000 1.201 489 Y CA -0.508 57.349 58.100 -0.406 0.000 1.465 489 Y CB 0.311 38.727 38.460 -0.073 0.000 1.283 489 Y HN 0.578 nan 8.280 nan 0.000 0.563 490 P HA -0.238 nan 4.420 nan 0.000 0.216 490 P C 0.393 177.709 177.300 0.026 0.000 1.154 490 P CA 1.773 64.905 63.100 0.053 0.000 0.865 490 P CB 0.235 32.033 31.700 0.165 0.000 0.789 491 N N -1.651 117.072 118.700 0.038 0.000 2.276 491 N HA -0.003 4.758 4.740 0.034 0.000 0.212 491 N C -0.159 175.121 175.510 -0.382 0.000 1.127 491 N CA 0.283 53.260 53.050 -0.122 0.000 0.834 491 N CB 0.050 38.469 38.487 -0.114 0.000 1.014 491 N HN 0.330 nan 8.380 nan 0.000 0.491 492 H N -0.675 118.410 119.070 0.025 0.000 2.600 492 H HA 0.181 4.757 4.556 0.034 0.000 0.224 492 H C -1.905 173.406 175.328 -0.030 0.000 1.413 492 H CA -1.066 54.985 56.048 0.006 0.000 1.401 492 H CB 1.469 31.244 29.762 0.022 0.000 1.772 492 H HN 0.083 nan 8.280 nan 0.000 0.528 493 P HA -0.098 nan 4.420 nan 0.000 0.220 493 P C 1.476 178.762 177.300 -0.023 0.000 1.148 493 P CA 0.972 64.051 63.100 -0.035 0.000 0.803 493 P CB 0.541 32.220 31.700 -0.036 0.000 0.782 494 N N -0.684 118.024 118.700 0.013 0.000 2.467 494 N HA -0.016 4.744 4.740 0.034 0.000 0.184 494 N C -0.398 175.122 175.510 0.016 0.000 1.106 494 N CA 0.237 53.294 53.050 0.012 0.000 0.892 494 N CB -0.106 38.395 38.487 0.022 0.000 0.969 494 N HN -0.138 nan 8.380 nan 0.000 0.454 495 V N 2.060 121.989 119.914 0.025 0.000 2.304 495 V HA 0.232 4.373 4.120 0.034 0.000 0.269 495 V C 0.057 176.153 176.094 0.003 0.000 1.036 495 V CA -0.730 61.583 62.300 0.021 0.000 0.840 495 V CB 0.759 32.598 31.823 0.026 0.000 1.036 495 V HN 0.112 nan 8.190 nan 0.000 0.466 496 Q N 3.241 123.043 119.800 0.004 0.000 2.286 496 Q HA 0.230 4.590 4.340 0.034 0.000 0.267 496 Q C 0.390 176.413 176.000 0.038 0.000 1.028 496 Q CA 0.331 56.137 55.803 0.004 0.000 0.901 496 Q CB 1.492 30.241 28.738 0.017 0.000 1.183 496 Q HN 0.579 nan 8.270 nan 0.000 0.392 497 V N 4.094 124.041 119.914 0.054 0.000 2.627 497 V HA 0.159 4.300 4.120 0.034 0.000 0.239 497 V C 0.381 176.556 176.094 0.135 0.000 1.077 497 V CA 0.482 62.855 62.300 0.121 0.000 1.103 497 V CB 0.049 31.992 31.823 0.200 0.000 0.802 497 V HN 0.612 nan 8.190 nan 0.000 0.482 498 L N 1.894 123.215 121.223 0.165 0.000 2.334 498 L HA 0.652 5.013 4.340 0.034 0.000 0.276 498 L C -0.768 176.183 176.870 0.134 0.000 1.014 498 L CA -0.280 54.662 54.840 0.170 0.000 0.815 498 L CB 1.635 43.831 42.059 0.228 0.000 1.268 498 L HN 0.411 nan 8.230 nan 0.000 0.428 499 Q N 1.124 120.998 119.800 0.122 0.000 2.327 499 Q HA 0.454 4.814 4.340 0.034 0.000 0.265 499 Q C 0.077 176.136 176.000 0.098 0.000 0.993 499 Q CA -0.474 55.386 55.803 0.095 0.000 0.885 499 Q CB 1.916 30.697 28.738 0.071 0.000 1.379 499 Q HN 0.798 nan 8.270 nan 0.000 0.408 500 G N 1.878 110.729 108.800 0.085 0.000 2.305 500 G HA2 -0.276 3.704 3.960 0.034 0.000 0.287 500 G HA3 -0.276 3.704 3.960 0.034 0.000 0.287 500 G C -0.534 174.431 174.900 0.110 0.000 1.036 500 G CA 0.487 45.636 45.100 0.081 0.000 0.887 500 G HN 0.578 nan 8.290 nan 0.000 0.505 501 L N 1.476 122.783 121.223 0.141 0.000 2.261 501 L HA 0.716 5.076 4.340 0.034 0.000 0.289 501 L C 0.162 177.135 176.870 0.172 0.000 1.059 501 L CA -0.020 54.945 54.840 0.208 0.000 0.816 501 L CB 1.195 43.436 42.059 0.304 0.000 1.191 501 L HN 0.098 nan 8.230 nan 0.000 0.431 502 T N 6.823 121.478 114.554 0.168 0.000 2.879 502 T HA 0.729 5.100 4.350 0.034 0.000 0.290 502 T C -0.944 173.861 174.700 0.175 0.000 0.993 502 T CA -0.185 61.962 62.100 0.079 0.000 0.975 502 T CB 0.700 69.615 68.868 0.078 0.000 0.981 502 T HN 0.457 nan 8.240 nan 0.000 0.439 503 F N -0.846 119.169 119.950 0.107 0.000 2.741 503 F HA 0.767 5.313 4.527 0.032 0.000 0.311 503 F C -1.137 174.674 175.800 0.017 0.000 1.149 503 F CA -1.081 56.953 58.000 0.057 0.000 0.930 503 F CB 1.113 40.124 39.000 0.018 0.000 1.312 503 F HN 0.296 nan 8.300 nan 0.000 0.450 504 T N 2.825 117.532 114.554 0.255 0.000 2.848 504 T HA 0.592 4.962 4.350 0.034 0.000 0.285 504 T C -0.855 173.860 174.700 0.026 0.000 0.995 504 T CA -0.597 61.491 62.100 -0.019 0.000 0.970 504 T CB 1.438 70.092 68.868 -0.357 0.000 0.976 504 T HN 0.611 nan 8.240 nan 0.000 0.441 505 L N 3.904 125.140 121.223 0.022 0.000 2.262 505 L HA 0.468 4.829 4.340 0.034 0.000 0.288 505 L C -0.672 176.158 176.870 -0.066 0.000 1.035 505 L CA -0.943 53.928 54.840 0.050 0.000 0.820 505 L CB 0.203 42.330 42.059 0.113 0.000 1.204 505 L HN 0.625 nan 8.230 nan 0.000 0.424 506 Y N 3.595 123.930 120.300 0.058 0.000 2.309 506 Y HA 0.246 4.813 4.550 0.028 0.000 0.327 506 Y C -1.798 174.115 175.900 0.022 0.000 1.172 506 Y CA -1.995 56.121 58.100 0.027 0.000 1.280 506 Y CB 0.695 39.152 38.460 -0.005 0.000 1.234 506 Y HN 0.415 nan 8.280 nan 0.000 0.512 507 P HA 0.055 nan 4.420 nan 0.000 0.265 507 P C 0.528 177.871 177.300 0.073 0.000 1.193 507 P CA 1.184 64.343 63.100 0.098 0.000 0.765 507 P CB 0.524 32.270 31.700 0.078 0.000 0.823 508 G N 0.821 109.655 108.800 0.056 0.000 2.148 508 G HA2 -0.251 3.729 3.960 0.034 0.000 0.254 508 G HA3 -0.251 3.729 3.960 0.034 0.000 0.254 508 G C 0.061 174.944 174.900 -0.028 0.000 0.981 508 G CA 0.185 45.300 45.100 0.026 0.000 0.670 508 G HN 0.526 nan 8.290 nan 0.000 0.528 509 K N -0.686 119.716 120.400 0.003 0.000 2.267 509 K HA 0.730 5.071 4.320 0.034 0.000 0.246 509 K C -0.011 176.679 176.600 0.151 0.000 0.954 509 K CA -0.703 55.548 56.287 -0.061 0.000 0.824 509 K CB 2.304 34.803 32.500 -0.001 0.000 1.167 509 K HN 0.118 nan 8.250 nan 0.000 0.431 510 V N 2.483 122.620 119.914 0.372 0.000 2.348 510 V HA 0.323 4.463 4.120 0.034 0.000 0.270 510 V C -0.511 175.749 176.094 0.277 0.000 1.037 510 V CA -0.532 61.936 62.300 0.279 0.000 0.872 510 V CB 1.175 33.135 31.823 0.229 0.000 1.002 510 V HN 0.707 nan 8.190 nan 0.000 0.464 511 T N 4.921 119.572 114.554 0.162 0.000 2.758 511 T HA 0.651 5.022 4.350 0.034 0.000 0.285 511 T C 0.203 174.918 174.700 0.025 0.000 0.981 511 T CA -0.228 61.949 62.100 0.128 0.000 0.965 511 T CB 1.470 70.412 68.868 0.123 0.000 0.927 511 T HN 0.832 nan 8.240 nan 0.000 0.448 512 A N 3.235 126.057 122.820 0.004 0.000 2.309 512 A HA 0.737 5.077 4.320 0.034 0.000 0.298 512 A C -0.634 176.884 177.584 -0.110 0.000 1.165 512 A CA -0.609 51.406 52.037 -0.035 0.000 0.821 512 A CB 0.393 19.397 19.000 0.007 0.000 1.102 512 A HN 0.680 nan 8.150 nan 0.000 0.500 513 L N 4.283 125.426 121.223 -0.134 0.000 2.316 513 L HA 0.663 5.024 4.340 0.034 0.000 0.280 513 L C -0.341 176.431 176.870 -0.163 0.000 1.006 513 L CA -0.341 54.381 54.840 -0.198 0.000 0.836 513 L CB 1.399 43.303 42.059 -0.259 0.000 1.221 513 L HN 0.769 nan 8.230 nan 0.000 0.418 514 V N 2.018 121.816 119.914 -0.193 0.000 3.074 514 V HA 1.145 5.286 4.120 0.034 0.000 0.314 514 V C -0.038 175.727 176.094 -0.550 0.000 1.117 514 V CA -0.015 62.148 62.300 -0.228 0.000 1.014 514 V CB 1.294 33.090 31.823 -0.044 0.000 1.057 514 V HN 1.172 nan 8.190 nan 0.000 0.438 515 G N 0.875 109.331 108.800 -0.573 0.000 2.361 515 G HA2 0.418 4.398 3.960 0.034 0.000 0.305 515 G HA3 0.418 4.398 3.960 0.034 0.000 0.305 515 G C -3.539 171.170 174.900 -0.318 0.000 1.367 515 G CA -0.199 44.415 45.100 -0.810 0.000 0.951 515 G HN 0.819 nan 8.290 nan 0.000 0.615 516 P HA 0.162 nan 4.420 nan 0.000 0.271 516 P C 0.003 177.272 177.300 -0.052 0.000 1.233 516 P CA -0.270 62.798 63.100 -0.054 0.000 0.789 516 P CB 0.418 32.128 31.700 0.018 0.000 0.951 517 N N -0.153 118.532 118.700 -0.026 0.000 2.454 517 N HA 0.261 5.021 4.740 0.034 0.000 0.260 517 N C 1.329 176.834 175.510 -0.009 0.000 1.218 517 N CA 1.124 54.163 53.050 -0.019 0.000 0.904 517 N CB -0.318 38.162 38.487 -0.011 0.000 1.065 517 N HN 0.773 nan 8.380 nan 0.000 0.462 518 G N 0.550 109.348 108.800 -0.004 0.000 2.179 518 G HA2 -0.368 3.613 3.960 0.034 0.000 0.260 518 G HA3 -0.368 3.613 3.960 0.034 0.000 0.260 518 G C 1.037 175.949 174.900 0.020 0.000 0.977 518 G CA 0.603 45.709 45.100 0.011 0.000 0.641 518 G HN 0.680 nan 8.290 nan 0.000 0.533 519 S N -0.685 115.014 115.700 -0.001 0.000 2.447 519 S HA 0.362 4.853 4.470 0.034 0.000 0.233 519 S C 2.159 176.772 174.600 0.022 0.000 1.006 519 S CA 1.622 59.822 58.200 0.000 0.000 0.957 519 S CB 0.084 63.254 63.200 -0.052 0.000 0.773 519 S HN 2.386 nan 8.310 nan 0.000 0.507 520 G N 0.803 109.621 108.800 0.029 0.000 2.164 520 G HA2 -0.168 3.812 3.960 0.034 0.000 0.154 520 G HA3 -0.168 3.812 3.960 0.034 0.000 0.154 520 G C 0.658 175.579 174.900 0.036 0.000 1.014 520 G CA 0.117 45.255 45.100 0.064 0.000 0.683 520 G HN 0.449 nan 8.290 nan 0.000 0.500 521 K N 0.697 121.091 120.400 -0.011 0.000 2.002 521 K HA -0.012 4.328 4.320 0.034 0.000 0.209 521 K C 2.530 179.124 176.600 -0.011 0.000 1.048 521 K CA 1.701 57.960 56.287 -0.046 0.000 0.930 521 K CB -0.249 32.202 32.500 -0.081 0.000 0.714 521 K HN 0.260 nan 8.250 nan 0.000 0.438 522 S N 0.537 116.249 115.700 0.020 0.000 2.423 522 S HA -0.092 4.399 4.470 0.034 0.000 0.231 522 S C 1.941 176.596 174.600 0.092 0.000 1.014 522 S CA 1.398 59.629 58.200 0.052 0.000 0.965 522 S CB -0.236 62.999 63.200 0.060 0.000 0.785 522 S HN 0.334 nan 8.310 nan 0.000 0.495 523 T N 1.976 116.593 114.554 0.106 0.000 2.821 523 T HA -0.033 4.337 4.350 0.034 0.000 0.267 523 T C 1.938 176.656 174.700 0.029 0.000 1.046 523 T CA 0.995 63.149 62.100 0.089 0.000 1.139 523 T CB -0.335 68.604 68.868 0.119 0.000 0.871 523 T HN 0.192 nan 8.240 nan 0.000 0.454 524 V N 1.808 121.761 119.914 0.065 0.000 2.343 524 V HA -0.189 3.952 4.120 0.034 0.000 0.247 524 V C 2.894 179.058 176.094 0.117 0.000 1.051 524 V CA 1.726 64.093 62.300 0.112 0.000 1.036 524 V CB -1.205 30.614 31.823 -0.006 0.000 0.654 524 V HN 0.526 nan 8.190 nan 0.000 0.451 525 A N -0.065 122.792 122.820 0.062 0.000 1.940 525 A HA -0.149 4.191 4.320 0.034 0.000 0.219 525 A C 2.418 180.067 177.584 0.108 0.000 1.176 525 A CA 2.197 54.276 52.037 0.070 0.000 0.631 525 A CB -0.741 18.286 19.000 0.045 0.000 0.814 525 A HN 0.583 nan 8.150 nan 0.000 0.446 526 A N -0.148 122.748 122.820 0.128 0.000 1.873 526 A HA -0.015 4.325 4.320 0.034 0.000 0.215 526 A C 2.118 179.793 177.584 0.151 0.000 1.186 526 A CA 1.422 53.568 52.037 0.182 0.000 0.616 526 A CB -0.581 18.603 19.000 0.307 0.000 0.823 526 A HN 0.464 nan 8.150 nan 0.000 0.442 527 L N -0.676 120.598 121.223 0.085 0.000 2.131 527 L HA -0.156 4.205 4.340 0.034 0.000 0.210 527 L C 2.420 179.363 176.870 0.121 0.000 1.092 527 L CA 0.992 55.859 54.840 0.044 0.000 0.759 527 L CB -0.716 41.333 42.059 -0.016 0.000 0.903 527 L HN 0.372 nan 8.230 nan 0.000 0.435 528 L N -0.551 120.795 121.223 0.205 0.000 2.275 528 L HA -0.183 4.177 4.340 0.034 0.000 0.215 528 L C 2.048 178.975 176.870 0.094 0.000 1.119 528 L CA 0.985 55.938 54.840 0.188 0.000 0.790 528 L CB -0.217 41.953 42.059 0.186 0.000 0.919 528 L HN 0.372 nan 8.230 nan 0.000 0.443 529 Q N -0.817 119.033 119.800 0.084 0.000 2.280 529 Q HA 0.022 4.383 4.340 0.034 0.000 0.201 529 Q C 0.194 176.222 176.000 0.047 0.000 0.890 529 Q CA -0.141 55.697 55.803 0.059 0.000 0.947 529 Q CB 0.204 28.988 28.738 0.078 0.000 1.081 529 Q HN 0.299 nan 8.270 nan 0.000 0.502 530 N N -0.056 118.671 118.700 0.045 0.000 2.725 530 N HA -0.191 4.569 4.740 0.034 0.000 0.249 530 N C -0.045 175.472 175.510 0.013 0.000 1.103 530 N CA 0.244 53.315 53.050 0.034 0.000 0.707 530 N CB -0.889 37.625 38.487 0.046 0.000 1.043 530 N HN 0.196 nan 8.380 nan 0.000 0.553 531 L N -1.216 120.001 121.223 -0.011 0.000 2.156 531 L HA 0.137 4.498 4.340 0.034 0.000 0.208 531 L C 0.400 176.963 176.870 -0.512 0.000 1.095 531 L CA 1.563 56.285 54.840 -0.196 0.000 0.770 531 L CB -0.450 41.528 42.059 -0.135 0.000 0.914 531 L HN 0.345 nan 8.230 nan 0.000 0.439 532 Y N -2.834 117.467 120.300 0.002 0.000 2.615 532 Y HA 0.584 5.153 4.550 0.033 0.000 0.341 532 Y C -0.095 175.771 175.900 -0.057 0.000 1.089 532 Y CA -1.465 56.636 58.100 0.002 0.000 1.049 532 Y CB 1.126 39.552 38.460 -0.057 0.000 1.296 532 Y HN -0.230 nan 8.280 nan 0.000 0.470 533 Q N 2.514 122.430 119.800 0.193 0.000 2.257 533 Q HA 0.477 4.838 4.340 0.034 0.000 0.262 533 Q C -2.702 173.382 176.000 0.140 0.000 0.997 533 Q CA -2.290 53.568 55.803 0.091 0.000 0.873 533 Q CB 1.076 29.862 28.738 0.080 0.000 1.312 533 Q HN 0.231 nan 8.270 nan 0.000 0.450 534 P HA -0.033 nan 4.420 nan 0.000 0.271 534 P C 0.189 177.571 177.300 0.137 0.000 1.218 534 P CA -0.021 63.137 63.100 0.098 0.000 0.780 534 P CB 0.920 32.574 31.700 -0.076 0.000 0.901 535 T N -0.548 114.106 114.554 0.167 0.000 3.023 535 T HA 0.212 4.582 4.350 0.034 0.000 0.266 535 T C 0.928 175.644 174.700 0.027 0.000 1.093 535 T CA 0.645 62.780 62.100 0.059 0.000 1.129 535 T CB -0.400 68.459 68.868 -0.016 0.000 0.899 535 T HN 0.626 nan 8.240 nan 0.000 0.491 536 G N -1.393 107.423 108.800 0.026 0.000 2.704 536 G HA2 0.594 4.575 3.960 0.034 0.000 0.293 536 G HA3 0.594 4.575 3.960 0.034 0.000 0.293 536 G C -0.025 174.865 174.900 -0.017 0.000 1.421 536 G CA -0.116 44.986 45.100 0.003 0.000 0.870 536 G HN 0.930 nan 8.290 nan 0.000 0.492 537 G N -0.186 108.596 108.800 -0.030 0.000 2.693 537 G HA2 -0.001 3.979 3.960 0.034 0.000 0.226 537 G HA3 -0.001 3.979 3.960 0.034 0.000 0.226 537 G C -0.516 174.325 174.900 -0.098 0.000 1.354 537 G CA 0.101 45.167 45.100 -0.057 0.000 0.873 537 G HN 0.861 nan 8.290 nan 0.000 0.562 538 K N -1.149 119.164 120.400 -0.145 0.000 2.427 538 K HA 0.623 4.964 4.320 0.034 0.000 0.252 538 K C -0.945 175.473 176.600 -0.304 0.000 0.931 538 K CA -0.854 55.331 56.287 -0.170 0.000 0.793 538 K CB 2.977 35.413 32.500 -0.107 0.000 1.211 538 K HN 0.450 nan 8.250 nan 0.000 0.426 539 V N 4.698 124.418 119.914 -0.323 0.000 2.350 539 V HA 0.383 4.524 4.120 0.034 0.000 0.285 539 V C -0.673 175.329 176.094 -0.154 0.000 1.014 539 V CA -0.737 61.312 62.300 -0.417 0.000 0.831 539 V CB 0.832 32.318 31.823 -0.562 0.000 1.000 539 V HN 0.557 nan 8.190 nan 0.000 0.433 540 L N 5.691 126.864 121.223 -0.083 0.000 2.329 540 L HA 0.656 5.016 4.340 0.034 0.000 0.279 540 L C -0.831 176.064 176.870 0.041 0.000 1.014 540 L CA -0.816 54.026 54.840 0.005 0.000 0.814 540 L CB 2.000 44.055 42.059 -0.007 0.000 1.257 540 L HN 0.427 nan 8.230 nan 0.000 0.424 541 L N 2.827 124.109 121.223 0.098 0.000 2.343 541 L HA 0.476 4.837 4.340 0.034 0.000 0.278 541 L C -0.610 176.342 176.870 0.137 0.000 0.996 541 L CA 0.146 55.015 54.840 0.048 0.000 0.831 541 L CB 0.955 42.924 42.059 -0.151 0.000 1.232 541 L HN 0.532 nan 8.230 nan 0.000 0.413 542 D N 4.636 125.085 120.400 0.082 0.000 2.686 542 D HA -0.170 4.491 4.640 0.034 0.000 0.235 542 D C 1.204 177.562 176.300 0.096 0.000 1.160 542 D CA 1.763 55.819 54.000 0.094 0.000 0.645 542 D CB -1.065 39.811 40.800 0.128 0.000 1.039 542 D HN 1.241 nan 8.370 nan 0.000 0.423 543 G N -1.058 107.781 108.800 0.065 0.000 2.168 543 G HA2 -0.333 3.647 3.960 0.034 0.000 0.263 543 G HA3 -0.333 3.647 3.960 0.034 0.000 0.263 543 G C -0.002 174.925 174.900 0.045 0.000 0.977 543 G CA 0.556 45.681 45.100 0.041 0.000 0.659 543 G HN 0.422 nan 8.290 nan 0.000 0.533 544 E N 0.460 120.720 120.200 0.099 0.000 2.199 544 E HA 0.452 4.822 4.350 0.034 0.000 0.269 544 E C -2.601 174.073 176.600 0.123 0.000 0.899 544 E CA -2.226 54.214 56.400 0.068 0.000 0.772 544 E CB 1.848 31.542 29.700 -0.009 0.000 1.155 544 E HN 0.048 nan 8.360 nan 0.000 0.408 545 P HA -0.038 nan 4.420 nan 0.000 0.266 545 P C 0.870 178.260 177.300 0.151 0.000 1.195 545 P CA -0.163 62.964 63.100 0.046 0.000 0.768 545 P CB 0.592 32.289 31.700 -0.006 0.000 0.838 546 L N 5.387 126.694 121.223 0.141 0.000 2.093 546 L HA -0.122 4.239 4.340 0.034 0.000 0.208 546 L C 2.172 179.173 176.870 0.219 0.000 1.085 546 L CA 1.646 56.619 54.840 0.221 0.000 0.755 546 L CB -1.015 41.084 42.059 0.067 0.000 0.904 546 L HN 0.183 nan 8.230 nan 0.000 0.435 547 V N -0.482 119.490 119.914 0.098 0.000 2.688 547 V HA -0.320 3.821 4.120 0.034 0.000 0.256 547 V C 2.232 178.359 176.094 0.055 0.000 1.084 547 V CA 1.906 64.244 62.300 0.064 0.000 1.103 547 V CB -0.330 31.506 31.823 0.023 0.000 0.688 547 V HN 0.674 nan 8.190 nan 0.000 0.480 548 Q N -1.578 118.240 119.800 0.030 0.000 2.435 548 Q HA -0.004 4.357 4.340 0.034 0.000 0.207 548 Q C -0.107 175.827 176.000 -0.109 0.000 0.956 548 Q CA 0.236 55.997 55.803 -0.070 0.000 0.917 548 Q CB 0.106 28.747 28.738 -0.161 0.000 0.997 548 Q HN 0.675 nan 8.270 nan 0.000 0.497 549 Y N 1.164 121.472 120.300 0.012 0.000 2.304 549 Y HA 0.032 4.604 4.550 0.036 0.000 0.327 549 Y C 0.388 176.321 175.900 0.056 0.000 1.209 549 Y CA -0.944 57.178 58.100 0.036 0.000 1.299 549 Y CB 0.558 39.080 38.460 0.102 0.000 1.249 549 Y HN -0.035 nan 8.280 nan 0.000 0.519 550 D N 1.519 122.053 120.400 0.223 0.000 2.458 550 D HA -0.091 4.570 4.640 0.034 0.000 0.243 550 D C 1.308 177.733 176.300 0.208 0.000 1.146 550 D CA 0.620 54.734 54.000 0.190 0.000 0.877 550 D CB 0.474 41.382 40.800 0.180 0.000 1.176 550 D HN 0.691 nan 8.370 nan 0.000 0.461 551 H N 2.771 121.861 119.070 0.034 0.000 2.321 551 H HA -0.274 4.303 4.556 0.035 0.000 0.295 551 H C 1.357 176.548 175.328 -0.228 0.000 1.102 551 H CA 2.088 58.072 56.048 -0.106 0.000 1.266 551 H CB 0.225 29.965 29.762 -0.038 0.000 1.363 551 H HN 0.719 nan 8.280 nan 0.000 0.492 552 H N -0.612 118.429 119.070 -0.048 0.000 2.395 552 H HA -0.143 4.435 4.556 0.036 0.000 0.299 552 H C 2.151 177.498 175.328 0.033 0.000 1.070 552 H CA 1.670 57.719 56.048 0.002 0.000 1.356 552 H CB -0.551 29.271 29.762 0.101 0.000 1.401 552 H HN 0.374 nan 8.280 nan 0.000 0.524 553 Y N 0.640 120.886 120.300 -0.089 0.000 2.165 553 Y HA -0.242 4.328 4.550 0.034 0.000 0.286 553 Y C 2.178 177.984 175.900 -0.158 0.000 1.155 553 Y CA 1.860 59.896 58.100 -0.106 0.000 1.164 553 Y CB -0.503 37.982 38.460 0.041 0.000 0.978 553 Y HN 0.253 nan 8.280 nan 0.000 0.513 554 L N -0.987 120.153 121.223 -0.139 0.000 2.017 554 L HA -0.297 4.063 4.340 0.034 0.000 0.208 554 L C 2.539 179.243 176.870 -0.276 0.000 1.073 554 L CA 1.488 56.180 54.840 -0.247 0.000 0.745 554 L CB -0.818 41.139 42.059 -0.170 0.000 0.894 554 L HN 0.332 nan 8.230 nan 0.000 0.432 555 H N -0.412 118.495 119.070 -0.271 0.000 2.394 555 H HA -0.167 4.408 4.556 0.033 0.000 0.297 555 H C 2.402 177.550 175.328 -0.300 0.000 1.113 555 H CA 2.054 57.937 56.048 -0.275 0.000 1.277 555 H CB -0.652 28.938 29.762 -0.287 0.000 1.370 555 H HN 0.480 nan 8.280 nan 0.000 0.506 556 T N -1.959 112.411 114.554 -0.308 0.000 2.978 556 T HA -0.032 4.339 4.350 0.034 0.000 0.262 556 T C 1.673 176.208 174.700 -0.275 0.000 1.063 556 T CA 0.572 62.491 62.100 -0.302 0.000 1.140 556 T CB 0.220 68.867 68.868 -0.369 0.000 0.886 556 T HN 0.180 nan 8.240 nan 0.000 0.470 557 Q N 0.397 119.974 119.800 -0.372 0.000 2.352 557 Q HA 0.332 4.693 4.340 0.034 0.000 0.212 557 Q C -0.068 175.832 176.000 -0.167 0.000 0.888 557 Q CA 0.204 55.823 55.803 -0.308 0.000 0.934 557 Q CB 1.091 29.543 28.738 -0.477 0.000 1.093 557 Q HN 0.415 nan 8.270 nan 0.000 0.523 558 V N 0.977 120.809 119.914 -0.136 0.000 2.444 558 V HA 0.706 4.846 4.120 0.034 0.000 0.294 558 V C -0.727 175.362 176.094 -0.008 0.000 1.022 558 V CA -0.857 61.410 62.300 -0.055 0.000 0.850 558 V CB 1.573 33.360 31.823 -0.061 0.000 0.992 558 V HN 0.083 nan 8.190 nan 0.000 0.426 559 A N 3.957 126.791 122.820 0.023 0.000 2.359 559 A HA 0.959 5.300 4.320 0.034 0.000 0.303 559 A C -0.268 177.337 177.584 0.034 0.000 1.066 559 A CA -0.298 51.760 52.037 0.036 0.000 0.730 559 A CB 1.575 20.607 19.000 0.053 0.000 1.211 559 A HN 1.302 nan 8.150 nan 0.000 0.439 560 A N 1.711 124.554 122.820 0.038 0.000 2.337 560 A HA 0.782 5.122 4.320 0.034 0.000 0.329 560 A C -0.770 176.834 177.584 0.033 0.000 1.146 560 A CA -0.512 51.544 52.037 0.033 0.000 0.800 560 A CB 1.236 20.265 19.000 0.047 0.000 1.220 560 A HN 1.311 nan 8.150 nan 0.000 0.472 561 V N 1.621 121.544 119.914 0.015 0.000 2.588 561 V HA 0.713 4.853 4.120 0.034 0.000 0.304 561 V C 0.764 176.865 176.094 0.010 0.000 1.042 561 V CA -0.049 62.261 62.300 0.016 0.000 0.877 561 V CB 1.480 33.302 31.823 -0.002 0.000 0.996 561 V HN 1.227 nan 8.190 nan 0.000 0.425 562 G N 1.582 110.394 108.800 0.019 0.000 2.642 562 G HA2 0.405 4.385 3.960 0.034 0.000 0.291 562 G HA3 0.405 4.385 3.960 0.034 0.000 0.291 562 G C 0.349 175.251 174.900 0.003 0.000 1.345 562 G CA -0.137 44.972 45.100 0.014 0.000 1.043 562 G HN 0.654 nan 8.290 nan 0.000 0.528 563 Q N -1.105 118.695 119.800 -0.000 0.000 2.172 563 Q HA 0.011 4.371 4.340 0.034 0.000 0.200 563 Q C 0.213 176.207 176.000 -0.010 0.000 0.964 563 Q CA 1.227 57.026 55.803 -0.008 0.000 0.855 563 Q CB 0.051 28.784 28.738 -0.010 0.000 0.918 563 Q HN 0.572 nan 8.270 nan 0.000 0.444 564 E N 1.328 121.523 120.200 -0.007 0.000 3.108 564 E HA 0.273 4.643 4.350 0.034 0.000 0.228 564 E C -2.510 174.079 176.600 -0.017 0.000 1.176 564 E CA -1.815 54.575 56.400 -0.016 0.000 0.881 564 E CB 1.508 31.197 29.700 -0.018 0.000 1.354 564 E HN 0.245 nan 8.360 nan 0.000 0.400 565 P HA 0.117 nan 4.420 nan 0.000 0.275 565 P C -0.594 176.667 177.300 -0.067 0.000 1.228 565 P CA -0.349 62.745 63.100 -0.010 0.000 0.786 565 P CB 0.827 32.535 31.700 0.013 0.000 0.927 566 L N 2.960 124.126 121.223 -0.095 0.000 2.281 566 L HA 0.292 4.652 4.340 0.034 0.000 0.285 566 L C 0.198 176.797 176.870 -0.452 0.000 1.074 566 L CA -0.311 54.344 54.840 -0.308 0.000 0.817 566 L CB 0.066 41.926 42.059 -0.332 0.000 1.168 566 L HN 0.192 nan 8.230 nan 0.000 0.434 567 L N 4.862 125.791 121.223 -0.491 0.000 2.297 567 L HA 0.399 4.760 4.340 0.034 0.000 0.277 567 L C -0.435 176.119 176.870 -0.526 0.000 1.040 567 L CA -0.304 54.320 54.840 -0.359 0.000 0.867 567 L CB 0.253 42.214 42.059 -0.164 0.000 1.244 567 L HN 0.399 nan 8.230 nan 0.000 0.433 568 F N 1.491 121.226 119.950 -0.358 0.000 2.389 568 F HA 0.684 5.231 4.527 0.033 0.000 0.337 568 F C 1.169 176.746 175.800 -0.371 0.000 1.112 568 F CA 0.069 57.750 58.000 -0.533 0.000 1.192 568 F CB 1.394 39.676 39.000 -1.196 0.000 1.185 568 F HN 0.563 nan 8.300 nan 0.000 0.552 569 G N 2.220 110.986 108.800 -0.056 0.000 2.570 569 G HA2 -0.098 3.883 3.960 0.034 0.000 0.686 569 G HA3 -0.098 3.883 3.960 0.034 0.000 0.686 569 G C -0.307 174.564 174.900 -0.050 0.000 1.257 569 G CA -1.101 43.999 45.100 0.000 0.000 0.846 569 G HN 0.632 nan 8.290 nan 0.000 0.627 570 R N -0.082 120.395 120.500 -0.037 0.000 2.312 570 R HA 0.463 4.823 4.340 0.034 0.000 0.205 570 R C 1.262 177.483 176.300 -0.132 0.000 0.904 570 R CA 0.890 56.943 56.100 -0.079 0.000 1.052 570 R CB 0.491 30.763 30.300 -0.048 0.000 1.014 570 R HN 1.108 nan 8.270 nan 0.000 0.503 571 S N -2.127 113.501 115.700 -0.120 0.000 2.596 571 S HA 0.321 4.811 4.470 0.034 0.000 0.270 571 S C 0.176 174.705 174.600 -0.117 0.000 1.155 571 S CA -0.921 57.175 58.200 -0.174 0.000 0.827 571 S CB 0.505 63.680 63.200 -0.042 0.000 1.130 571 S HN -0.095 nan 8.310 nan 0.000 0.467 572 F N 1.404 121.357 119.950 0.006 0.000 2.120 572 F HA -0.066 4.482 4.527 0.034 0.000 0.300 572 F C 2.854 178.743 175.800 0.149 0.000 1.095 572 F CA 2.022 60.045 58.000 0.039 0.000 1.249 572 F CB -0.585 38.366 39.000 -0.083 0.000 0.995 572 F HN 0.804 nan 8.300 nan 0.000 0.480 573 R N 0.884 121.605 120.500 0.368 0.000 2.083 573 R HA -0.188 4.172 4.340 0.034 0.000 0.237 573 R C 1.938 178.354 176.300 0.192 0.000 1.137 573 R CA 2.192 58.462 56.100 0.283 0.000 0.951 573 R CB -0.622 29.803 30.300 0.208 0.000 0.851 573 R HN 0.344 nan 8.270 nan 0.000 0.434 574 E N 0.187 120.475 120.200 0.148 0.000 2.106 574 E HA -0.147 4.223 4.350 0.034 0.000 0.192 574 E C 1.824 178.531 176.600 0.179 0.000 0.984 574 E CA 1.428 57.913 56.400 0.142 0.000 0.806 574 E CB -0.187 29.573 29.700 0.100 0.000 0.750 574 E HN 0.585 nan 8.360 nan 0.000 0.458 575 N N 0.790 119.579 118.700 0.148 0.000 2.061 575 N HA -0.170 4.591 4.740 0.034 0.000 0.193 575 N C 1.940 177.582 175.510 0.221 0.000 1.030 575 N CA 1.038 54.182 53.050 0.156 0.000 0.856 575 N CB -0.098 38.471 38.487 0.137 0.000 1.023 575 N HN 0.097 nan 8.380 nan 0.000 0.424 576 I N 0.582 121.287 120.570 0.225 0.000 2.353 576 I HA -0.120 4.070 4.170 0.034 0.000 0.248 576 I C 2.229 178.453 176.117 0.178 0.000 1.119 576 I CA 0.493 61.917 61.300 0.207 0.000 1.417 576 I CB -0.151 37.981 38.000 0.221 0.000 1.078 576 I HN 0.154 nan 8.210 nan 0.000 0.421 577 A N -0.270 122.652 122.820 0.170 0.000 2.119 577 A HA -0.126 4.215 4.320 0.034 0.000 0.216 577 A C 0.962 178.625 177.584 0.131 0.000 1.152 577 A CA 0.056 52.168 52.037 0.125 0.000 0.708 577 A CB -0.575 18.486 19.000 0.102 0.000 0.805 577 A HN 0.403 nan 8.150 nan 0.000 0.460 578 Y N 0.781 121.129 120.300 0.081 0.000 2.721 578 Y HA 0.301 4.872 4.550 0.034 0.000 0.329 578 Y C 1.421 177.353 175.900 0.052 0.000 1.211 578 Y CA 0.900 59.044 58.100 0.075 0.000 1.512 578 Y CB 0.162 38.698 38.460 0.126 0.000 1.249 578 Y HN 0.475 nan 8.280 nan 0.000 0.549 579 G N 4.073 112.460 108.800 -0.688 0.000 2.217 579 G HA2 -0.311 3.670 3.960 0.034 0.000 0.246 579 G HA3 -0.311 3.670 3.960 0.034 0.000 0.246 579 G C -0.344 174.428 174.900 -0.214 0.000 0.990 579 G CA -0.021 44.771 45.100 -0.514 0.000 0.627 579 G HN 0.776 nan 8.290 nan 0.000 0.522 580 L N 2.344 123.493 121.223 -0.124 0.000 2.416 580 L HA 0.618 4.978 4.340 0.034 0.000 0.272 580 L C 1.585 178.430 176.870 -0.041 0.000 1.161 580 L CA 1.245 56.054 54.840 -0.052 0.000 0.845 580 L CB 0.956 43.008 42.059 -0.013 0.000 1.119 580 L HN 0.136 nan 8.230 nan 0.000 0.464 581 T N 4.369 118.918 114.554 -0.008 0.000 3.252 581 T HA 0.157 4.527 4.350 0.034 0.000 0.250 581 T C 0.254 174.966 174.700 0.020 0.000 1.123 581 T CA 0.189 62.309 62.100 0.033 0.000 1.006 581 T CB -0.822 68.100 68.868 0.090 0.000 0.992 581 T HN 0.732 nan 8.240 nan 0.000 0.547 582 R N -1.252 119.250 120.500 0.003 0.000 2.762 582 R HA 0.493 4.854 4.340 0.034 0.000 0.271 582 R C -1.719 174.582 176.300 0.002 0.000 1.038 582 R CA -0.997 55.106 56.100 0.004 0.000 0.906 582 R CB 0.365 30.669 30.300 0.006 0.000 1.259 582 R HN -0.137 nan 8.270 nan 0.000 0.457 583 T N 3.116 117.672 114.554 0.003 0.000 2.738 583 T HA 0.379 4.750 4.350 0.034 0.000 0.298 583 T C -2.116 172.586 174.700 0.004 0.000 0.962 583 T CA -1.035 61.069 62.100 0.006 0.000 0.972 583 T CB 0.965 69.836 68.868 0.006 0.000 0.928 583 T HN 0.398 nan 8.240 nan 0.000 0.474 584 P HA 0.324 nan 4.420 nan 0.000 0.284 584 P C 0.114 177.410 177.300 -0.007 0.000 1.258 584 P CA -0.577 62.523 63.100 0.001 0.000 0.824 584 P CB 0.612 32.316 31.700 0.008 0.000 1.038 585 T N -1.361 113.182 114.554 -0.017 0.000 2.788 585 T HA 0.134 4.505 4.350 0.034 0.000 0.287 585 T C 1.212 175.882 174.700 -0.050 0.000 1.007 585 T CA -0.523 61.560 62.100 -0.028 0.000 1.005 585 T CB 0.300 69.150 68.868 -0.030 0.000 1.012 585 T HN 0.249 nan 8.240 nan 0.000 0.530 586 M N 1.366 120.926 119.600 -0.068 0.000 2.229 586 M HA 0.068 4.568 4.480 0.034 0.000 0.264 586 M C 2.476 178.684 176.300 -0.154 0.000 1.063 586 M CA 2.118 57.341 55.300 -0.129 0.000 1.114 586 M CB -1.557 30.972 32.600 -0.119 0.000 1.387 586 M HN 0.969 nan 8.290 nan 0.000 0.420 587 E N 0.187 120.328 120.200 -0.099 0.000 2.058 587 E HA -0.251 4.119 4.350 0.034 0.000 0.194 587 E C 1.867 178.417 176.600 -0.084 0.000 0.997 587 E CA 2.006 58.352 56.400 -0.090 0.000 0.801 587 E CB -1.166 28.499 29.700 -0.059 0.000 0.746 587 E HN 0.813 nan 8.360 nan 0.000 0.450 588 E N -0.299 119.864 120.200 -0.062 0.000 2.051 588 E HA -0.066 4.304 4.350 0.034 0.000 0.192 588 E C 2.296 178.873 176.600 -0.039 0.000 0.991 588 E CA 1.111 57.487 56.400 -0.040 0.000 0.799 588 E CB -0.246 29.441 29.700 -0.022 0.000 0.748 588 E HN 0.599 nan 8.360 nan 0.000 0.449 589 I N 0.961 121.492 120.570 -0.065 0.000 2.163 589 I HA -0.288 3.902 4.170 0.034 0.000 0.243 589 I C 2.383 178.444 176.117 -0.094 0.000 1.085 589 I CA 1.270 62.533 61.300 -0.062 0.000 1.347 589 I CB -0.410 37.528 38.000 -0.103 0.000 1.044 589 I HN 0.139 nan 8.210 nan 0.000 0.408 590 T N 0.755 115.175 114.554 -0.224 0.000 2.746 590 T HA -0.166 4.204 4.350 0.034 0.000 0.267 590 T C 2.066 176.720 174.700 -0.076 0.000 1.039 590 T CA 1.385 63.373 62.100 -0.187 0.000 1.142 590 T CB -0.386 68.335 68.868 -0.245 0.000 0.866 590 T HN 0.484 nan 8.240 nan 0.000 0.444 591 A N 1.758 124.534 122.820 -0.072 0.000 1.865 591 A HA -0.109 4.231 4.320 0.034 0.000 0.217 591 A C 2.691 180.282 177.584 0.012 0.000 1.191 591 A CA 2.158 54.171 52.037 -0.041 0.000 0.623 591 A CB -1.183 17.800 19.000 -0.029 0.000 0.826 591 A HN 0.511 nan 8.150 nan 0.000 0.444 592 V N -2.547 117.392 119.914 0.043 0.000 2.515 592 V HA 0.019 4.159 4.120 0.034 0.000 0.250 592 V C 2.501 178.658 176.094 0.104 0.000 1.058 592 V CA 1.716 64.066 62.300 0.084 0.000 1.064 592 V CB -1.452 30.430 31.823 0.098 0.000 0.675 592 V HN 0.528 nan 8.190 nan 0.000 0.461 593 A N 0.287 123.185 122.820 0.131 0.000 1.930 593 A HA -0.037 4.304 4.320 0.034 0.000 0.217 593 A C 2.251 179.925 177.584 0.151 0.000 1.175 593 A CA 2.122 54.266 52.037 0.179 0.000 0.627 593 A CB -0.514 18.686 19.000 0.332 0.000 0.815 593 A HN 0.545 nan 8.150 nan 0.000 0.443 594 M N -0.804 118.853 119.600 0.094 0.000 2.132 594 M HA -0.163 4.338 4.480 0.034 0.000 0.263 594 M C 2.033 178.368 176.300 0.059 0.000 1.065 594 M CA 1.659 56.989 55.300 0.049 0.000 1.122 594 M CB -0.436 32.122 32.600 -0.070 0.000 1.365 594 M HN 0.469 nan 8.290 nan 0.000 0.411 595 E N 0.087 120.323 120.200 0.059 0.000 2.077 595 E HA -0.176 4.195 4.350 0.034 0.000 0.193 595 E C 2.020 178.656 176.600 0.060 0.000 0.989 595 E CA 1.762 58.202 56.400 0.066 0.000 0.800 595 E CB -0.144 29.611 29.700 0.091 0.000 0.746 595 E HN 0.529 nan 8.360 nan 0.000 0.452 596 S N -0.919 114.824 115.700 0.072 0.000 2.527 596 S HA 0.122 4.613 4.470 0.034 0.000 0.222 596 S C 1.580 176.225 174.600 0.074 0.000 0.985 596 S CA 0.490 58.727 58.200 0.062 0.000 0.921 596 S CB 0.532 63.779 63.200 0.078 0.000 0.772 596 S HN 0.376 nan 8.310 nan 0.000 0.529 597 G N 0.451 109.305 108.800 0.090 0.000 2.136 597 G HA2 -0.181 3.800 3.960 0.034 0.000 0.242 597 G HA3 -0.181 3.800 3.960 0.034 0.000 0.242 597 G C 0.782 175.776 174.900 0.157 0.000 0.989 597 G CA 0.090 45.252 45.100 0.103 0.000 0.682 597 G HN 1.194 nan 8.290 nan 0.000 0.522 598 A N -0.714 122.197 122.820 0.151 0.000 2.030 598 A HA 0.338 4.679 4.320 0.034 0.000 0.215 598 A C 1.599 179.048 177.584 -0.224 0.000 1.164 598 A CA 1.843 53.953 52.037 0.122 0.000 0.697 598 A CB -0.331 18.726 19.000 0.095 0.000 0.827 598 A HN 0.972 nan 8.150 nan 0.000 0.457 599 H N 0.617 119.604 119.070 -0.138 0.000 2.352 599 H HA -0.138 4.439 4.556 0.035 0.000 0.299 599 H C 1.472 176.648 175.328 -0.255 0.000 1.097 599 H CA 2.109 58.056 56.048 -0.169 0.000 1.311 599 H CB -0.015 29.761 29.762 0.023 0.000 1.377 599 H HN 0.359 nan 8.280 nan 0.000 0.504 600 D N -0.212 120.087 120.400 -0.169 0.000 2.092 600 D HA -0.180 4.481 4.640 0.034 0.000 0.193 600 D C 2.187 178.314 176.300 -0.289 0.000 0.994 600 D CA 1.655 55.542 54.000 -0.189 0.000 0.828 600 D CB -0.657 40.134 40.800 -0.016 0.000 0.963 600 D HN 0.584 nan 8.370 nan 0.000 0.450 601 F N 0.568 120.343 119.950 -0.292 0.000 2.186 601 F HA 0.016 4.563 4.527 0.032 0.000 0.299 601 F C 2.128 177.628 175.800 -0.499 0.000 1.090 601 F CA 0.650 58.431 58.000 -0.364 0.000 1.307 601 F CB -0.816 38.035 39.000 -0.247 0.000 1.019 601 F HN -0.126 nan 8.300 nan 0.000 0.489 602 I N 1.411 121.081 120.570 -1.499 0.000 2.163 602 I HA -0.302 3.889 4.170 0.034 0.000 0.243 602 I C 2.826 178.536 176.117 -0.679 0.000 1.085 602 I CA 1.791 62.299 61.300 -1.321 0.000 1.347 602 I CB -0.736 36.156 38.000 -1.848 0.000 1.044 602 I HN 0.447 nan 8.210 nan 0.000 0.408 603 S N 0.754 116.029 115.700 -0.708 0.000 2.469 603 S HA -0.084 4.407 4.470 0.034 0.000 0.238 603 S C 2.062 176.492 174.600 -0.282 0.000 0.998 603 S CA 0.939 58.875 58.200 -0.440 0.000 0.957 603 S CB -0.937 61.928 63.200 -0.559 0.000 0.764 603 S HN 0.502 nan 8.310 nan 0.000 0.514 604 G N 0.365 108.940 108.800 -0.374 0.000 2.443 604 G HA2 0.125 4.105 3.960 0.034 0.000 0.219 604 G HA3 0.125 4.105 3.960 0.034 0.000 0.219 604 G C 0.237 174.953 174.900 -0.307 0.000 1.131 604 G CA -0.075 44.817 45.100 -0.346 0.000 0.775 604 G HN 0.488 nan 8.290 nan 0.000 0.547 605 F N 0.604 120.506 119.950 -0.080 0.000 2.410 605 F HA 0.335 4.882 4.527 0.033 0.000 0.334 605 F C -0.751 175.041 175.800 -0.012 0.000 1.134 605 F CA -2.315 55.676 58.000 -0.015 0.000 1.227 605 F CB 0.796 39.815 39.000 0.032 0.000 1.194 605 F HN -0.138 nan 8.300 nan 0.000 0.571 606 P HA -0.184 nan 4.420 nan 0.000 0.216 606 P C 0.752 178.120 177.300 0.113 0.000 1.153 606 P CA 1.708 64.881 63.100 0.121 0.000 0.858 606 P CB 0.100 31.863 31.700 0.104 0.000 0.789 607 Q N -1.379 118.501 119.800 0.132 0.000 2.360 607 Q HA 0.219 4.579 4.340 0.034 0.000 0.202 607 Q C 1.394 177.480 176.000 0.143 0.000 0.915 607 Q CA 0.354 56.223 55.803 0.109 0.000 0.943 607 Q CB -0.147 28.635 28.738 0.074 0.000 1.064 607 Q HN 0.176 nan 8.270 nan 0.000 0.511 608 G N 1.310 110.211 108.800 0.168 0.000 2.629 608 G HA2 -0.411 3.569 3.960 0.034 0.000 0.313 608 G HA3 -0.411 3.569 3.960 0.034 0.000 0.313 608 G C 0.370 175.351 174.900 0.135 0.000 1.217 608 G CA 0.743 45.918 45.100 0.125 0.000 0.994 608 G HN 0.407 nan 8.290 nan 0.000 0.549 609 Y N 1.665 122.030 120.300 0.109 0.000 2.497 609 Y HA 0.079 4.649 4.550 0.033 0.000 0.292 609 Y C 2.581 178.600 175.900 0.198 0.000 1.137 609 Y CA 1.636 59.842 58.100 0.176 0.000 1.285 609 Y CB 0.188 38.710 38.460 0.103 0.000 0.991 609 Y HN 0.330 nan 8.280 nan 0.000 0.556 610 D N -0.867 119.683 120.400 0.251 0.000 2.339 610 D HA 0.009 4.669 4.640 0.034 0.000 0.217 610 D C 0.269 176.601 176.300 0.053 0.000 1.050 610 D CA 0.312 54.392 54.000 0.133 0.000 0.856 610 D CB -0.093 40.767 40.800 0.101 0.000 0.922 610 D HN 0.123 nan 8.370 nan 0.000 0.518 611 T N 1.347 115.939 114.554 0.065 0.000 2.934 611 T HA -0.030 4.340 4.350 0.034 0.000 0.306 611 T C 0.510 175.048 174.700 -0.269 0.000 1.042 611 T CA 0.128 62.169 62.100 -0.098 0.000 1.145 611 T CB 1.214 69.990 68.868 -0.153 0.000 0.982 611 T HN 0.050 nan 8.240 nan 0.000 0.544 612 E N 2.161 122.209 120.200 -0.254 0.000 2.344 612 E HA 0.277 4.648 4.350 0.034 0.000 0.270 612 E C -1.018 175.347 176.600 -0.391 0.000 1.021 612 E CA -0.364 55.880 56.400 -0.260 0.000 0.887 612 E CB 0.466 30.067 29.700 -0.165 0.000 0.997 612 E HN 0.309 nan 8.360 nan 0.000 0.429 613 V N 4.870 124.541 119.914 -0.404 0.000 2.357 613 V HA 0.494 4.635 4.120 0.034 0.000 0.284 613 V C 0.718 176.661 176.094 -0.250 0.000 1.018 613 V CA -0.397 61.652 62.300 -0.418 0.000 0.841 613 V CB 1.369 32.872 31.823 -0.532 0.000 0.991 613 V HN 0.806 nan 8.190 nan 0.000 0.437 614 G N 2.846 111.525 108.800 -0.201 0.000 2.522 614 G HA2 0.493 4.473 3.960 0.034 0.000 0.304 614 G HA3 0.493 4.473 3.960 0.034 0.000 0.304 614 G C 0.061 174.877 174.900 -0.140 0.000 1.210 614 G CA -0.586 44.427 45.100 -0.145 0.000 0.960 614 G HN 0.991 nan 8.290 nan 0.000 0.497 615 E N -0.287 119.843 120.200 -0.116 0.000 0.985 615 E HA -0.284 4.087 4.350 0.034 0.000 0.215 615 E C 0.594 177.096 176.600 -0.163 0.000 0.760 615 E CA 0.583 56.913 56.400 -0.118 0.000 0.626 615 E CB -1.932 27.716 29.700 -0.087 0.000 0.985 615 E HN 1.297 nan 8.360 nan 0.000 0.259 616 T N -0.794 113.623 114.554 -0.228 0.000 4.040 616 T HA -0.264 4.106 4.350 0.034 0.000 0.341 616 T C 1.158 175.702 174.700 -0.260 0.000 0.758 616 T CA 1.182 63.073 62.100 -0.348 0.000 1.893 616 T CB -2.317 66.266 68.868 -0.475 0.000 1.886 616 T HN 2.112 nan 8.240 nan 0.000 0.833 617 G N 0.489 109.174 108.800 -0.191 0.000 2.136 617 G HA2 -0.306 3.675 3.960 0.034 0.000 0.242 617 G HA3 -0.306 3.675 3.960 0.034 0.000 0.242 617 G C 0.519 175.361 174.900 -0.096 0.000 0.989 617 G CA 0.308 45.327 45.100 -0.134 0.000 0.682 617 G HN 0.709 nan 8.290 nan 0.000 0.522 618 N N 0.086 118.724 118.700 -0.102 0.000 2.515 618 N HA 0.052 4.812 4.740 0.034 0.000 0.185 618 N C 1.995 177.470 175.510 -0.059 0.000 1.109 618 N CA 0.976 53.980 53.050 -0.076 0.000 0.903 618 N CB -0.017 38.424 38.487 -0.077 0.000 0.969 618 N HN 0.714 nan 8.380 nan 0.000 0.450 619 Q N -0.216 119.546 119.800 -0.063 0.000 2.360 619 Q HA 0.214 4.574 4.340 0.034 0.000 0.202 619 Q C 0.096 176.085 176.000 -0.018 0.000 0.915 619 Q CA 0.018 55.794 55.803 -0.045 0.000 0.943 619 Q CB 0.677 29.378 28.738 -0.061 0.000 1.064 619 Q HN 0.318 nan 8.270 nan 0.000 0.511 620 L N 0.968 122.184 121.223 -0.012 0.000 2.456 620 L HA 0.187 4.547 4.340 0.034 0.000 0.257 620 L C 0.877 177.730 176.870 -0.028 0.000 1.162 620 L CA -0.599 54.254 54.840 0.022 0.000 0.808 620 L CB 0.733 42.833 42.059 0.068 0.000 1.136 620 L HN 0.068 nan 8.230 nan 0.000 0.466 621 S N -0.059 115.598 115.700 -0.072 0.000 2.600 621 S HA 0.155 4.646 4.470 0.034 0.000 0.265 621 S C 1.172 175.718 174.600 -0.091 0.000 1.325 621 S CA -0.223 57.922 58.200 -0.091 0.000 1.002 621 S CB 1.268 64.389 63.200 -0.132 0.000 0.921 621 S HN 0.777 nan 8.310 nan 0.000 0.554 622 G N 0.856 109.611 108.800 -0.074 0.000 2.476 622 G HA2 -0.050 3.930 3.960 0.034 0.000 0.218 622 G HA3 -0.050 3.930 3.960 0.034 0.000 0.218 622 G C 1.318 176.177 174.900 -0.068 0.000 1.164 622 G CA 0.688 45.752 45.100 -0.060 0.000 0.768 622 G HN 1.026 nan 8.290 nan 0.000 0.560 623 G N -0.219 108.526 108.800 -0.092 0.000 2.408 623 G HA2 -0.064 3.917 3.960 0.034 0.000 0.215 623 G HA3 -0.064 3.917 3.960 0.034 0.000 0.215 623 G C 1.783 176.603 174.900 -0.133 0.000 1.156 623 G CA 0.919 45.962 45.100 -0.096 0.000 0.793 623 G HN 0.503 nan 8.290 nan 0.000 0.535 624 Q N -0.333 119.311 119.800 -0.261 0.000 2.096 624 Q HA -0.069 4.292 4.340 0.034 0.000 0.204 624 Q C 2.619 178.593 176.000 -0.044 0.000 0.982 624 Q CA 1.241 56.786 55.803 -0.430 0.000 0.850 624 Q CB -0.139 28.105 28.738 -0.823 0.000 0.901 624 Q HN 0.394 nan 8.270 nan 0.000 0.422 625 R N 0.566 121.053 120.500 -0.022 0.000 2.073 625 R HA -0.182 4.178 4.340 0.034 0.000 0.234 625 R C 2.217 178.545 176.300 0.046 0.000 1.134 625 R CA 1.694 57.816 56.100 0.037 0.000 0.952 625 R CB 0.060 30.356 30.300 -0.007 0.000 0.850 625 R HN 0.320 nan 8.270 nan 0.000 0.433 626 Q N -0.743 119.065 119.800 0.014 0.000 2.079 626 Q HA -0.115 4.245 4.340 0.034 0.000 0.200 626 Q C 2.127 178.154 176.000 0.047 0.000 0.974 626 Q CA 1.454 57.267 55.803 0.018 0.000 0.840 626 Q CB -0.081 28.653 28.738 -0.006 0.000 0.898 626 Q HN 0.414 nan 8.270 nan 0.000 0.430 627 A N 0.380 123.240 122.820 0.067 0.000 1.902 627 A HA -0.139 4.202 4.320 0.034 0.000 0.217 627 A C 2.317 179.997 177.584 0.160 0.000 1.181 627 A CA 1.338 53.445 52.037 0.117 0.000 0.623 627 A CB -0.615 18.488 19.000 0.172 0.000 0.818 627 A HN 0.207 nan 8.150 nan 0.000 0.443 628 V N -0.269 119.770 119.914 0.209 0.000 2.307 628 V HA -0.197 3.944 4.120 0.034 0.000 0.245 628 V C 3.049 179.239 176.094 0.161 0.000 1.045 628 V CA 1.805 64.240 62.300 0.224 0.000 1.024 628 V CB -1.202 30.811 31.823 0.317 0.000 0.651 628 V HN 0.602 nan 8.190 nan 0.000 0.449 629 A N -0.283 122.610 122.820 0.120 0.000 1.933 629 A HA -0.166 4.175 4.320 0.034 0.000 0.218 629 A C 2.267 179.899 177.584 0.081 0.000 1.175 629 A CA 1.743 53.836 52.037 0.094 0.000 0.628 629 A CB -0.510 18.527 19.000 0.062 0.000 0.814 629 A HN 0.422 nan 8.150 nan 0.000 0.444 630 L N -0.533 120.728 121.223 0.064 0.000 2.027 630 L HA -0.134 4.226 4.340 0.034 0.000 0.206 630 L C 2.787 179.695 176.870 0.063 0.000 1.074 630 L CA 2.117 56.978 54.840 0.034 0.000 0.745 630 L CB -1.195 40.867 42.059 0.005 0.000 0.898 630 L HN 0.424 nan 8.230 nan 0.000 0.433 631 A N 0.308 123.185 122.820 0.096 0.000 1.892 631 A HA -0.289 4.052 4.320 0.034 0.000 0.218 631 A C 2.440 180.099 177.584 0.125 0.000 1.188 631 A CA 1.993 54.101 52.037 0.119 0.000 0.631 631 A CB -0.778 18.310 19.000 0.146 0.000 0.822 631 A HN 0.506 nan 8.150 nan 0.000 0.447 632 R N -0.235 120.344 120.500 0.132 0.000 2.096 632 R HA -0.118 4.243 4.340 0.034 0.000 0.235 632 R C 2.248 178.616 176.300 0.114 0.000 1.127 632 R CA 1.613 57.794 56.100 0.136 0.000 0.968 632 R CB -0.493 29.903 30.300 0.160 0.000 0.861 632 R HN 0.447 nan 8.270 nan 0.000 0.440 633 A N 1.324 124.204 122.820 0.100 0.000 1.898 633 A HA -0.083 4.258 4.320 0.034 0.000 0.216 633 A C 2.336 180.002 177.584 0.137 0.000 1.181 633 A CA 1.016 53.108 52.037 0.092 0.000 0.620 633 A CB -0.492 18.540 19.000 0.053 0.000 0.819 633 A HN 0.335 nan 8.150 nan 0.000 0.442 634 L N -0.792 120.523 121.223 0.153 0.000 2.083 634 L HA -0.123 4.238 4.340 0.034 0.000 0.209 634 L C 2.448 179.432 176.870 0.191 0.000 1.083 634 L CA 1.241 56.232 54.840 0.252 0.000 0.752 634 L CB -0.375 41.819 42.059 0.225 0.000 0.899 634 L HN 0.450 nan 8.230 nan 0.000 0.433 635 I N -0.257 120.388 120.570 0.126 0.000 2.830 635 I HA -0.221 3.970 4.170 0.034 0.000 0.263 635 I C 2.403 178.553 176.117 0.055 0.000 1.230 635 I CA 0.825 62.174 61.300 0.082 0.000 1.480 635 I CB -0.054 37.990 38.000 0.073 0.000 1.095 635 I HN 0.212 nan 8.210 nan 0.000 0.455 636 R N 1.432 121.970 120.500 0.063 0.000 2.235 636 R HA -0.030 4.331 4.340 0.034 0.000 0.213 636 R C 0.938 177.243 176.300 0.008 0.000 1.059 636 R CA 0.828 56.944 56.100 0.026 0.000 0.997 636 R CB -0.419 29.895 30.300 0.024 0.000 0.884 636 R HN 0.255 nan 8.270 nan 0.000 0.462 637 K N 1.049 121.469 120.400 0.033 0.000 3.451 637 K HA -0.138 4.203 4.320 0.034 0.000 0.273 637 K C -2.396 174.165 176.600 -0.065 0.000 0.944 637 K CA 1.123 57.379 56.287 -0.051 0.000 0.734 637 K CB -2.605 29.835 32.500 -0.100 0.000 1.437 637 K HN 0.338 nan 8.250 nan 0.000 0.454 638 P HA 0.298 nan 4.420 nan 0.000 0.277 638 P C 0.340 177.648 177.300 0.013 0.000 1.240 638 P CA -0.608 62.513 63.100 0.035 0.000 0.798 638 P CB 1.277 33.053 31.700 0.127 0.000 0.979 639 R N 0.840 121.319 120.500 -0.034 0.000 2.119 639 R HA 0.164 4.525 4.340 0.034 0.000 0.222 639 R C 0.483 176.820 176.300 0.061 0.000 1.088 639 R CA 0.677 56.763 56.100 -0.022 0.000 0.984 639 R CB -0.289 29.977 30.300 -0.056 0.000 0.884 639 R HN 0.479 nan 8.270 nan 0.000 0.447 640 L N 1.872 123.135 121.223 0.067 0.000 2.372 640 L HA 0.350 4.710 4.340 0.034 0.000 0.273 640 L C -1.621 175.311 176.870 0.104 0.000 0.989 640 L CA -0.867 54.025 54.840 0.087 0.000 0.841 640 L CB 1.592 43.670 42.059 0.031 0.000 1.225 640 L HN -0.072 nan 8.230 nan 0.000 0.414 641 L N 6.450 127.749 121.223 0.126 0.000 2.287 641 L HA 0.566 4.927 4.340 0.034 0.000 0.287 641 L C -0.838 176.016 176.870 -0.027 0.000 1.022 641 L CA 0.034 54.893 54.840 0.030 0.000 0.814 641 L CB 1.399 43.385 42.059 -0.121 0.000 1.217 641 L HN 0.470 nan 8.230 nan 0.000 0.420 642 I N 6.488 127.044 120.570 -0.024 0.000 2.355 642 I HA 0.331 4.522 4.170 0.034 0.000 0.288 642 I C -0.832 175.258 176.117 -0.045 0.000 0.999 642 I CA -0.357 60.926 61.300 -0.028 0.000 1.163 642 I CB 1.269 39.271 38.000 0.003 0.000 1.316 642 I HN 0.433 nan 8.210 nan 0.000 0.454 643 L N 5.880 127.063 121.223 -0.067 0.000 2.277 643 L HA 0.411 4.772 4.340 0.034 0.000 0.284 643 L C -0.599 176.242 176.870 -0.049 0.000 1.028 643 L CA -0.379 54.420 54.840 -0.067 0.000 0.835 643 L CB 1.089 43.087 42.059 -0.102 0.000 1.215 643 L HN 0.501 nan 8.230 nan 0.000 0.425 644 D N 4.709 125.091 120.400 -0.030 0.000 2.472 644 D HA 0.141 4.802 4.640 0.034 0.000 0.234 644 D C 0.201 176.488 176.300 -0.020 0.000 1.088 644 D CA -0.239 53.747 54.000 -0.023 0.000 0.882 644 D CB 0.435 41.232 40.800 -0.005 0.000 1.037 644 D HN 0.381 nan 8.370 nan 0.000 0.520 645 N N 2.338 121.022 118.700 -0.028 0.000 2.721 645 N HA -0.220 4.540 4.740 0.034 0.000 0.249 645 N C 0.636 176.132 175.510 -0.024 0.000 1.072 645 N CA 0.914 53.949 53.050 -0.025 0.000 0.710 645 N CB -1.118 37.357 38.487 -0.020 0.000 0.993 645 N HN 0.498 nan 8.380 nan 0.000 0.547 646 A N -0.795 122.007 122.820 -0.030 0.000 2.169 646 A HA 0.073 4.413 4.320 0.034 0.000 0.212 646 A C 1.760 179.327 177.584 -0.029 0.000 1.153 646 A CA 1.514 53.534 52.037 -0.028 0.000 0.756 646 A CB 0.074 19.053 19.000 -0.036 0.000 0.813 646 A HN 0.500 nan 8.150 nan 0.000 0.471 647 T N -3.183 111.352 114.554 -0.032 0.000 3.200 647 T HA 0.130 4.500 4.350 0.034 0.000 0.284 647 T C 1.335 176.020 174.700 -0.025 0.000 1.009 647 T CA 0.710 62.792 62.100 -0.030 0.000 0.907 647 T CB -0.389 68.457 68.868 -0.036 0.000 1.120 647 T HN 0.423 nan 8.240 nan 0.000 0.534 648 S N 0.991 116.676 115.700 -0.024 0.000 2.474 648 S HA 0.187 4.678 4.470 0.034 0.000 0.235 648 S C 1.964 176.549 174.600 -0.025 0.000 0.997 648 S CA 0.435 58.621 58.200 -0.023 0.000 0.949 648 S CB -0.415 62.772 63.200 -0.022 0.000 0.766 648 S HN 0.695 nan 8.310 nan 0.000 0.517 649 A N 0.511 123.314 122.820 -0.028 0.000 2.348 649 A HA 0.533 4.873 4.320 0.034 0.000 0.224 649 A C 0.671 178.232 177.584 -0.038 0.000 1.227 649 A CA -0.470 51.547 52.037 -0.034 0.000 0.885 649 A CB -0.128 18.849 19.000 -0.038 0.000 0.933 649 A HN 0.496 nan 8.150 nan 0.000 0.506 650 L N 1.927 123.131 121.223 -0.032 0.000 2.426 650 L HA 0.175 4.536 4.340 0.034 0.000 0.271 650 L C 0.281 177.134 176.870 -0.028 0.000 1.169 650 L CA -0.642 54.180 54.840 -0.030 0.000 0.836 650 L CB 0.465 42.512 42.059 -0.020 0.000 1.112 650 L HN 0.481 nan 8.230 nan 0.000 0.465 651 D N 1.933 122.315 120.400 -0.030 0.000 2.384 651 D HA 0.153 4.813 4.640 0.034 0.000 0.244 651 D C 0.901 177.192 176.300 -0.015 0.000 1.251 651 D CA -0.025 53.960 54.000 -0.025 0.000 0.961 651 D CB 0.852 41.634 40.800 -0.030 0.000 1.116 651 D HN 0.508 nan 8.370 nan 0.000 0.484 652 A N 0.310 123.122 122.820 -0.013 0.000 1.902 652 A HA 0.010 4.350 4.320 0.034 0.000 0.217 652 A C 2.125 179.708 177.584 -0.002 0.000 1.181 652 A CA 2.042 54.074 52.037 -0.008 0.000 0.623 652 A CB -1.555 17.440 19.000 -0.008 0.000 0.818 652 A HN 0.690 nan 8.150 nan 0.000 0.443 653 G N -0.149 108.651 108.800 -0.001 0.000 2.421 653 G HA2 -0.256 3.724 3.960 0.034 0.000 0.216 653 G HA3 -0.256 3.724 3.960 0.034 0.000 0.216 653 G C 1.406 176.314 174.900 0.012 0.000 1.171 653 G CA 1.057 46.161 45.100 0.006 0.000 0.775 653 G HN 0.529 nan 8.290 nan 0.000 0.543 654 N N 0.060 118.765 118.700 0.009 0.000 2.270 654 N HA -0.053 4.708 4.740 0.034 0.000 0.181 654 N C 2.205 177.719 175.510 0.007 0.000 1.016 654 N CA 1.025 54.083 53.050 0.014 0.000 0.870 654 N CB -0.298 38.197 38.487 0.013 0.000 0.979 654 N HN 0.310 nan 8.380 nan 0.000 0.431 655 Q N 0.707 120.507 119.800 0.001 0.000 2.084 655 Q HA -0.025 4.336 4.340 0.034 0.000 0.202 655 Q C 1.906 177.913 176.000 0.011 0.000 0.978 655 Q CA 0.838 56.641 55.803 0.000 0.000 0.844 655 Q CB -0.380 28.357 28.738 -0.002 0.000 0.898 655 Q HN 0.247 nan 8.270 nan 0.000 0.426 656 L N 0.335 121.566 121.223 0.015 0.000 2.017 656 L HA -0.143 4.217 4.340 0.034 0.000 0.208 656 L C 2.035 178.923 176.870 0.030 0.000 1.073 656 L CA 1.826 56.681 54.840 0.024 0.000 0.745 656 L CB -0.487 41.584 42.059 0.019 0.000 0.894 656 L HN 0.134 nan 8.230 nan 0.000 0.432 657 R N -1.216 119.298 120.500 0.024 0.000 2.096 657 R HA -0.163 4.197 4.340 0.034 0.000 0.240 657 R C 2.111 178.418 176.300 0.012 0.000 1.139 657 R CA 1.794 57.909 56.100 0.025 0.000 0.952 657 R CB -0.661 29.656 30.300 0.028 0.000 0.854 657 R HN 0.331 nan 8.270 nan 0.000 0.436 658 V N 1.047 120.958 119.914 -0.006 0.000 2.515 658 V HA -0.206 3.935 4.120 0.034 0.000 0.250 658 V C 2.375 178.436 176.094 -0.054 0.000 1.058 658 V CA 1.475 63.746 62.300 -0.048 0.000 1.064 658 V CB -0.414 31.372 31.823 -0.061 0.000 0.675 658 V HN 0.319 nan 8.190 nan 0.000 0.461 659 Q N 0.105 119.917 119.800 0.020 0.000 2.096 659 Q HA -0.187 4.174 4.340 0.034 0.000 0.204 659 Q C 2.437 178.525 176.000 0.146 0.000 0.982 659 Q CA 1.579 57.459 55.803 0.128 0.000 0.850 659 Q CB -0.340 28.499 28.738 0.169 0.000 0.901 659 Q HN 0.604 nan 8.270 nan 0.000 0.422 660 R N 0.184 120.738 120.500 0.090 0.000 2.075 660 R HA -0.107 4.254 4.340 0.034 0.000 0.232 660 R C 2.409 178.751 176.300 0.070 0.000 1.126 660 R CA 0.847 57.003 56.100 0.093 0.000 0.963 660 R CB -0.446 29.895 30.300 0.069 0.000 0.858 660 R HN 0.149 nan 8.270 nan 0.000 0.435 661 L N 1.248 122.481 121.223 0.018 0.000 2.017 661 L HA -0.160 4.200 4.340 0.034 0.000 0.208 661 L C 2.001 178.832 176.870 -0.065 0.000 1.073 661 L CA 1.696 56.538 54.840 0.002 0.000 0.745 661 L CB -0.381 41.633 42.059 -0.075 0.000 0.894 661 L HN 0.110 nan 8.230 nan 0.000 0.432 662 L N -1.854 119.225 121.223 -0.241 0.000 2.056 662 L HA -0.211 4.150 4.340 0.034 0.000 0.207 662 L C 1.973 178.639 176.870 -0.339 0.000 1.078 662 L CA 1.383 55.949 54.840 -0.457 0.000 0.749 662 L CB -0.454 41.086 42.059 -0.865 0.000 0.901 662 L HN 0.316 nan 8.230 nan 0.000 0.433 663 Y N -1.733 118.617 120.300 0.083 0.000 2.444 663 Y HA 0.110 4.672 4.550 0.020 0.000 0.252 663 Y C 1.760 177.724 175.900 0.107 0.000 1.091 663 Y CA -0.133 58.029 58.100 0.103 0.000 1.276 663 Y CB 0.348 38.826 38.460 0.030 0.000 1.170 663 Y HN 0.099 nan 8.280 nan 0.000 0.517 664 E N -0.750 119.577 120.200 0.212 0.000 2.562 664 E HA 0.142 4.512 4.350 0.034 0.000 0.214 664 E C 0.154 176.833 176.600 0.132 0.000 0.979 664 E CA -0.081 56.412 56.400 0.155 0.000 1.002 664 E CB 0.793 30.567 29.700 0.123 0.000 1.048 664 E HN -0.030 nan 8.360 nan 0.000 0.488 665 S N 1.774 117.569 115.700 0.158 0.000 2.562 665 S HA 0.181 4.671 4.470 0.034 0.000 0.275 665 S C -1.587 173.087 174.600 0.125 0.000 1.281 665 S CA -1.645 56.651 58.200 0.160 0.000 1.045 665 S CB 0.852 64.220 63.200 0.280 0.000 0.962 665 S HN -0.053 nan 8.310 nan 0.000 0.503 666 P HA 0.035 nan 4.420 nan 0.000 0.225 666 P C 0.737 178.013 177.300 -0.041 0.000 1.156 666 P CA 0.691 63.803 63.100 0.020 0.000 0.787 666 P CB 0.252 31.954 31.700 0.003 0.000 0.802 667 E N -1.134 119.005 120.200 -0.102 0.000 2.158 667 E HA -0.079 4.291 4.350 0.034 0.000 0.191 667 E C 1.133 177.432 176.600 -0.501 0.000 0.982 667 E CA 0.766 56.968 56.400 -0.332 0.000 0.823 667 E CB -0.198 29.236 29.700 -0.444 0.000 0.766 667 E HN 0.293 nan 8.360 nan 0.000 0.468 668 W N -0.823 120.473 121.300 -0.007 0.000 3.278 668 W HA 0.299 4.966 4.660 0.012 0.000 0.308 668 W C 1.563 178.078 176.519 -0.006 0.000 1.253 668 W CA 0.117 57.453 57.345 -0.015 0.000 1.759 668 W CB 0.632 30.073 29.460 -0.032 0.000 1.093 668 W HN 0.005 nan 8.180 nan 0.000 0.648 669 A N -0.127 122.780 122.820 0.144 0.000 2.251 669 A HA 0.035 4.375 4.320 0.034 0.000 0.209 669 A C 1.806 179.400 177.584 0.017 0.000 1.187 669 A CA 1.249 53.336 52.037 0.084 0.000 0.823 669 A CB -0.506 18.542 19.000 0.081 0.000 0.846 669 A HN 0.148 nan 8.150 nan 0.000 0.486 670 S N -1.751 113.935 115.700 -0.022 0.000 2.524 670 S HA 0.404 4.894 4.470 0.034 0.000 0.222 670 S C 1.100 175.669 174.600 -0.052 0.000 1.040 670 S CA 0.566 58.735 58.200 -0.052 0.000 0.915 670 S CB -0.219 62.924 63.200 -0.095 0.000 0.831 670 S HN 0.731 nan 8.310 nan 0.000 0.492 671 R N 1.409 121.874 120.500 -0.058 0.000 2.643 671 R HA 0.776 5.136 4.340 0.034 0.000 0.272 671 R C 0.013 176.431 176.300 0.197 0.000 0.995 671 R CA -0.047 56.057 56.100 0.008 0.000 1.032 671 R CB -0.120 30.046 30.300 -0.222 0.000 1.126 671 R HN 0.464 nan 8.270 nan 0.000 0.505 672 T N -0.416 114.254 114.554 0.194 0.000 2.824 672 T HA 0.597 4.968 4.350 0.034 0.000 0.280 672 T C -0.854 173.949 174.700 0.173 0.000 0.995 672 T CA -0.428 61.773 62.100 0.167 0.000 1.009 672 T CB 1.039 69.972 68.868 0.108 0.000 0.955 672 T HN 0.506 nan 8.240 nan 0.000 0.452 673 V N 5.567 125.551 119.914 0.115 0.000 2.487 673 V HA 0.535 4.675 4.120 0.034 0.000 0.298 673 V C -0.501 175.598 176.094 0.009 0.000 1.028 673 V CA -0.991 61.324 62.300 0.025 0.000 0.860 673 V CB 1.357 33.142 31.823 -0.062 0.000 0.991 673 V HN 0.904 nan 8.190 nan 0.000 0.427 674 L N 6.154 127.365 121.223 -0.020 0.000 2.265 674 L HA 0.622 4.983 4.340 0.034 0.000 0.289 674 L C -0.750 176.079 176.870 -0.067 0.000 1.033 674 L CA -0.242 54.571 54.840 -0.046 0.000 0.814 674 L CB 1.179 43.205 42.059 -0.055 0.000 1.203 674 L HN 0.648 nan 8.230 nan 0.000 0.423 675 L N 7.061 128.245 121.223 -0.065 0.000 2.283 675 L HA 0.559 4.920 4.340 0.034 0.000 0.281 675 L C -0.815 176.016 176.870 -0.064 0.000 1.033 675 L CA 0.058 54.859 54.840 -0.064 0.000 0.848 675 L CB 0.639 42.671 42.059 -0.045 0.000 1.226 675 L HN 0.520 nan 8.230 nan 0.000 0.429 676 I N 4.428 124.958 120.570 -0.067 0.000 2.336 676 I HA 0.522 4.713 4.170 0.034 0.000 0.292 676 I C 0.198 176.285 176.117 -0.050 0.000 0.991 676 I CA -0.146 61.112 61.300 -0.069 0.000 1.227 676 I CB 1.602 39.561 38.000 -0.068 0.000 1.366 676 I HN 0.606 nan 8.210 nan 0.000 0.466 677 T N 3.981 118.508 114.554 -0.046 0.000 2.886 677 T HA 0.198 4.568 4.350 0.034 0.000 0.330 677 T C -0.063 174.619 174.700 -0.030 0.000 1.488 677 T CA -0.491 61.590 62.100 -0.031 0.000 1.054 677 T CB 1.722 70.580 68.868 -0.017 0.000 1.348 677 T HN 0.519 nan 8.240 nan 0.000 0.489 678 Q N 1.266 121.050 119.800 -0.026 0.000 2.392 678 Q HA 0.128 4.488 4.340 0.034 0.000 0.203 678 Q C 0.547 176.540 176.000 -0.011 0.000 0.917 678 Q CA 0.284 56.074 55.803 -0.023 0.000 0.939 678 Q CB 0.369 29.093 28.738 -0.024 0.000 1.063 678 Q HN 0.670 nan 8.270 nan 0.000 0.516 679 Q N 1.568 121.363 119.800 -0.008 0.000 2.566 679 Q HA 0.085 4.446 4.340 0.034 0.000 0.221 679 Q C 0.374 176.379 176.000 0.008 0.000 1.195 679 Q CA -0.253 55.547 55.803 -0.005 0.000 0.967 679 Q CB 0.350 29.083 28.738 -0.008 0.000 1.337 679 Q HN 0.044 nan 8.270 nan 0.000 0.553 680 L N 1.981 123.212 121.223 0.014 0.000 2.353 680 L HA -0.141 4.220 4.340 0.034 0.000 0.220 680 L C 2.270 179.157 176.870 0.028 0.000 1.133 680 L CA 1.429 56.298 54.840 0.048 0.000 0.798 680 L CB -1.811 40.267 42.059 0.033 0.000 0.922 680 L HN 0.650 nan 8.230 nan 0.000 0.445 681 S N -0.355 115.341 115.700 -0.008 0.000 2.383 681 S HA -0.166 4.324 4.470 0.034 0.000 0.229 681 S C 1.992 176.577 174.600 -0.026 0.000 1.030 681 S CA 0.899 59.077 58.200 -0.037 0.000 1.002 681 S CB -0.708 62.472 63.200 -0.034 0.000 0.829 681 S HN 0.474 nan 8.310 nan 0.000 0.467 682 L N 0.875 122.102 121.223 0.007 0.000 2.201 682 L HA 0.055 4.415 4.340 0.034 0.000 0.212 682 L C 2.873 179.789 176.870 0.076 0.000 1.105 682 L CA 1.113 55.977 54.840 0.040 0.000 0.775 682 L CB -0.651 41.427 42.059 0.032 0.000 0.913 682 L HN 0.509 nan 8.230 nan 0.000 0.440 683 A N -0.374 122.481 122.820 0.058 0.000 2.238 683 A HA 0.115 4.456 4.320 0.034 0.000 0.210 683 A C 2.272 179.872 177.584 0.028 0.000 1.179 683 A CA 0.868 52.954 52.037 0.081 0.000 0.827 683 A CB -0.351 18.712 19.000 0.105 0.000 0.856 683 A HN 0.376 nan 8.150 nan 0.000 0.488 684 E N 0.984 121.142 120.200 -0.070 0.000 2.110 684 E HA -0.210 4.161 4.350 0.034 0.000 0.193 684 E C 1.986 178.444 176.600 -0.236 0.000 0.988 684 E CA 1.543 57.806 56.400 -0.228 0.000 0.804 684 E CB -0.697 28.764 29.700 -0.399 0.000 0.745 684 E HN 0.722 nan 8.360 nan 0.000 0.458 685 R N -0.229 120.065 120.500 -0.343 0.000 2.313 685 R HA 0.380 4.740 4.340 0.034 0.000 0.199 685 R C 1.211 177.175 176.300 -0.560 0.000 0.958 685 R CA 0.203 55.924 56.100 -0.632 0.000 1.047 685 R CB -0.042 29.523 30.300 -1.226 0.000 0.955 685 R HN 0.419 nan 8.270 nan 0.000 0.481 686 A N 0.412 123.150 122.820 -0.138 0.000 2.520 686 A HA -0.067 4.273 4.320 0.034 0.000 0.235 686 A C 0.134 177.695 177.584 -0.038 0.000 1.065 686 A CA 0.079 52.163 52.037 0.080 0.000 0.764 686 A CB 0.195 19.262 19.000 0.112 0.000 1.002 686 A HN 0.371 nan 8.150 nan 0.000 0.502 687 H N -0.619 118.561 119.070 0.183 0.000 2.462 687 H HA 0.092 4.676 4.556 0.047 0.000 0.292 687 H C 0.360 175.802 175.328 0.190 0.000 1.049 687 H CA 2.100 58.239 56.048 0.151 0.000 1.334 687 H CB 0.084 29.939 29.762 0.156 0.000 1.404 687 H HN 0.822 nan 8.280 nan 0.000 0.544 688 H N -1.018 118.146 119.070 0.156 0.000 3.038 688 H HA 0.419 4.994 4.556 0.032 0.000 0.362 688 H C -1.590 173.758 175.328 0.033 0.000 1.167 688 H CA -0.895 55.205 56.048 0.086 0.000 1.197 688 H CB 0.939 30.776 29.762 0.124 0.000 1.840 688 H HN -0.043 nan 8.280 nan 0.000 0.540 689 I N 5.401 125.664 120.570 -0.513 0.000 2.436 689 I HA 0.294 4.484 4.170 0.034 0.000 0.289 689 I C -0.743 175.079 176.117 -0.491 0.000 1.010 689 I CA -0.764 60.302 61.300 -0.390 0.000 1.098 689 I CB 1.784 39.580 38.000 -0.340 0.000 1.266 689 I HN 0.301 nan 8.210 nan 0.000 0.434 690 L N 5.987 127.036 121.223 -0.289 0.000 2.287 690 L HA 0.427 4.787 4.340 0.034 0.000 0.287 690 L C -0.791 176.035 176.870 -0.074 0.000 1.022 690 L CA -0.450 54.275 54.840 -0.191 0.000 0.814 690 L CB 1.350 43.251 42.059 -0.264 0.000 1.217 690 L HN 0.447 nan 8.230 nan 0.000 0.420 691 F N 4.666 124.559 119.950 -0.095 0.000 2.350 691 F HA 0.431 4.977 4.527 0.033 0.000 0.365 691 F C -0.403 175.392 175.800 -0.008 0.000 1.122 691 F CA -0.587 57.402 58.000 -0.018 0.000 1.139 691 F CB 1.003 40.026 39.000 0.038 0.000 1.220 691 F HN 0.272 nan 8.300 nan 0.000 0.499 692 L N 6.485 127.553 121.223 -0.258 0.000 2.276 692 L HA 0.669 5.029 4.340 0.034 0.000 0.286 692 L C -0.570 176.248 176.870 -0.088 0.000 1.061 692 L CA 0.113 54.887 54.840 -0.110 0.000 0.807 692 L CB 0.672 42.644 42.059 -0.144 0.000 1.177 692 L HN 0.637 nan 8.230 nan 0.000 0.429 693 K N 3.162 123.616 120.400 0.090 0.000 2.482 693 K HA 0.487 4.827 4.320 0.034 0.000 0.251 693 K C 0.079 176.737 176.600 0.096 0.000 0.936 693 K CA -0.202 56.160 56.287 0.124 0.000 0.791 693 K CB 0.716 33.365 32.500 0.250 0.000 1.213 693 K HN 0.703 nan 8.250 nan 0.000 0.428 694 E N 0.645 120.889 120.200 0.073 0.000 2.238 694 E HA -0.277 4.094 4.350 0.034 0.000 0.219 694 E C 0.995 177.641 176.600 0.076 0.000 1.275 694 E CA 1.172 57.613 56.400 0.068 0.000 0.714 694 E CB -1.730 28.010 29.700 0.066 0.000 1.154 694 E HN 1.945 nan 8.360 nan 0.000 0.363 695 G N -0.413 108.434 108.800 0.078 0.000 2.162 695 G HA2 -0.371 3.610 3.960 0.034 0.000 0.260 695 G HA3 -0.371 3.610 3.960 0.034 0.000 0.260 695 G C 0.160 175.131 174.900 0.119 0.000 0.976 695 G CA 0.606 45.766 45.100 0.099 0.000 0.655 695 G HN 1.074 nan 8.290 nan 0.000 0.533 696 S N -1.706 114.061 115.700 0.113 0.000 2.595 696 S HA 0.722 5.212 4.470 0.034 0.000 0.281 696 S C -0.376 174.305 174.600 0.135 0.000 1.117 696 S CA -0.391 57.889 58.200 0.133 0.000 0.873 696 S CB 2.574 65.845 63.200 0.119 0.000 1.108 696 S HN 1.050 nan 8.310 nan 0.000 0.477 697 V N 2.385 122.392 119.914 0.155 0.000 2.421 697 V HA 0.080 4.220 4.120 0.034 0.000 0.271 697 V C 1.638 177.824 176.094 0.153 0.000 1.031 697 V CA -0.201 62.190 62.300 0.152 0.000 1.032 697 V CB -0.079 31.846 31.823 0.169 0.000 1.009 697 V HN 1.180 nan 8.190 nan 0.000 0.477 698 C N 4.556 123.971 119.300 0.192 0.000 2.476 698 C HA 0.061 4.542 4.460 0.034 0.000 0.278 698 C C 1.051 176.101 174.990 0.100 0.000 1.274 698 C CA 1.132 60.244 59.018 0.157 0.000 1.713 698 C CB -0.796 27.074 27.740 0.216 0.000 2.039 698 C HN 0.969 nan 8.230 nan 0.000 0.484 699 E N 0.278 120.547 120.200 0.115 0.000 2.423 699 E HA 0.531 4.902 4.350 0.034 0.000 0.280 699 E C -1.717 174.912 176.600 0.048 0.000 1.030 699 E CA -0.656 55.776 56.400 0.054 0.000 0.812 699 E CB 1.103 30.793 29.700 -0.017 0.000 1.313 699 E HN 0.702 nan 8.360 nan 0.000 0.456 700 Q N 0.308 120.110 119.800 0.004 0.000 2.522 700 Q HA 0.748 5.109 4.340 0.034 0.000 0.285 700 Q C -0.527 175.426 176.000 -0.079 0.000 0.982 700 Q CA -0.713 55.038 55.803 -0.088 0.000 0.805 700 Q CB 2.326 31.077 28.738 0.022 0.000 1.457 700 Q HN 1.056 nan 8.270 nan 0.000 0.394 701 G N 0.442 109.081 108.800 -0.267 0.000 2.350 701 G HA2 0.248 4.228 3.960 0.034 0.000 0.282 701 G HA3 0.248 4.228 3.960 0.034 0.000 0.282 701 G C -0.677 174.142 174.900 -0.136 0.000 1.314 701 G CA -0.260 44.814 45.100 -0.043 0.000 0.915 701 G HN 1.128 nan 8.290 nan 0.000 0.499 702 T N -2.675 111.863 114.554 -0.026 0.000 2.766 702 T HA 0.376 4.746 4.350 0.034 0.000 0.295 702 T C 1.352 175.979 174.700 -0.120 0.000 1.024 702 T CA 1.116 63.194 62.100 -0.037 0.000 1.018 702 T CB 1.239 70.118 68.868 0.019 0.000 1.002 702 T HN 1.118 nan 8.240 nan 0.000 0.532 703 H N 0.711 119.686 119.070 -0.160 0.000 2.289 703 H HA -0.051 4.526 4.556 0.034 0.000 0.296 703 H C 1.815 177.123 175.328 -0.033 0.000 1.091 703 H CA 2.240 58.212 56.048 -0.128 0.000 1.274 703 H CB -0.497 29.265 29.762 -0.001 0.000 1.364 703 H HN 0.547 nan 8.280 nan 0.000 0.490 704 L N -0.113 121.091 121.223 -0.031 0.000 2.046 704 L HA -0.198 4.163 4.340 0.034 0.000 0.208 704 L C 2.765 179.583 176.870 -0.087 0.000 1.077 704 L CA 1.593 56.396 54.840 -0.062 0.000 0.747 704 L CB -0.508 41.564 42.059 0.023 0.000 0.896 704 L HN 0.423 nan 8.230 nan 0.000 0.432 705 Q N -0.086 119.672 119.800 -0.070 0.000 2.050 705 Q HA -0.200 4.160 4.340 0.034 0.000 0.202 705 Q C 2.375 178.321 176.000 -0.090 0.000 0.980 705 Q CA 1.449 57.215 55.803 -0.061 0.000 0.840 705 Q CB -0.193 28.523 28.738 -0.036 0.000 0.898 705 Q HN 0.481 nan 8.270 nan 0.000 0.424 706 L N -0.284 120.844 121.223 -0.158 0.000 2.141 706 L HA -0.169 4.192 4.340 0.034 0.000 0.209 706 L C 2.346 179.187 176.870 -0.048 0.000 1.094 706 L CA 0.517 55.263 54.840 -0.156 0.000 0.763 706 L CB -0.262 41.552 42.059 -0.408 0.000 0.908 706 L HN 0.355 nan 8.230 nan 0.000 0.437 707 M N -0.262 119.279 119.600 -0.098 0.000 2.229 707 M HA -0.151 4.349 4.480 0.034 0.000 0.264 707 M C 2.618 178.883 176.300 -0.058 0.000 1.063 707 M CA 2.064 57.314 55.300 -0.084 0.000 1.114 707 M CB -1.219 31.256 32.600 -0.210 0.000 1.387 707 M HN 0.391 nan 8.290 nan 0.000 0.420 708 E N 1.132 121.297 120.200 -0.058 0.000 2.152 708 E HA -0.180 4.190 4.350 0.034 0.000 0.192 708 E C 1.940 178.520 176.600 -0.032 0.000 0.983 708 E CA 1.481 57.858 56.400 -0.038 0.000 0.818 708 E CB -0.869 28.811 29.700 -0.032 0.000 0.758 708 E HN 0.722 nan 8.360 nan 0.000 0.467 709 R N -0.624 119.855 120.500 -0.035 0.000 2.090 709 R HA 0.133 4.493 4.340 0.034 0.000 0.228 709 R C 1.725 178.006 176.300 -0.033 0.000 1.110 709 R CA 1.058 57.139 56.100 -0.031 0.000 0.973 709 R CB -0.510 29.770 30.300 -0.034 0.000 0.869 709 R HN 0.813 nan 8.270 nan 0.000 0.440 710 G N 0.618 109.396 108.800 -0.036 0.000 2.401 710 G HA2 -0.133 3.847 3.960 0.034 0.000 0.283 710 G HA3 -0.133 3.847 3.960 0.034 0.000 0.283 710 G C -0.005 174.862 174.900 -0.055 0.000 1.117 710 G CA 0.084 45.158 45.100 -0.042 0.000 1.051 710 G HN 0.791 nan 8.290 nan 0.000 0.510 711 G N -1.576 107.179 108.800 -0.074 0.000 3.264 711 G HA2 0.463 4.443 3.960 0.034 0.000 0.168 711 G HA3 0.463 4.443 3.960 0.034 0.000 0.168 711 G C 1.359 176.146 174.900 -0.189 0.000 1.145 711 G CA 0.582 45.614 45.100 -0.113 0.000 0.855 711 G HN 0.702 nan 8.290 nan 0.000 0.629 712 C N -0.986 118.117 119.300 -0.328 0.000 2.413 712 C HA -0.051 4.430 4.460 0.034 0.000 0.276 712 C C 2.320 176.898 174.990 -0.687 0.000 1.236 712 C CA 1.329 59.989 59.018 -0.596 0.000 1.735 712 C CB -1.189 25.919 27.740 -1.053 0.000 2.031 712 C HN 0.551 nan 8.230 nan 0.000 0.474 713 Y N 2.122 121.970 120.300 -0.754 0.000 2.145 713 Y HA -0.153 4.418 4.550 0.035 0.000 0.286 713 Y C 2.738 178.549 175.900 -0.148 0.000 1.145 713 Y CA 2.807 60.710 58.100 -0.328 0.000 1.148 713 Y CB -0.700 37.669 38.460 -0.151 0.000 0.981 713 Y HN 0.220 nan 8.280 nan 0.000 0.507 714 R N 0.133 120.582 120.500 -0.085 0.000 2.094 714 R HA -0.177 4.184 4.340 0.034 0.000 0.239 714 R C 2.387 178.594 176.300 -0.156 0.000 1.137 714 R CA 2.239 58.269 56.100 -0.116 0.000 0.943 714 R CB -1.850 28.414 30.300 -0.060 0.000 0.850 714 R HN 0.509 nan 8.270 nan 0.000 0.433 715 S N 0.160 115.776 115.700 -0.140 0.000 2.383 715 S HA -0.176 4.314 4.470 0.034 0.000 0.229 715 S C 2.136 176.676 174.600 -0.100 0.000 1.030 715 S CA 1.691 59.827 58.200 -0.105 0.000 1.002 715 S CB -0.296 62.849 63.200 -0.092 0.000 0.829 715 S HN 0.625 nan 8.310 nan 0.000 0.467 716 M N 1.017 120.542 119.600 -0.125 0.000 2.200 716 M HA -0.060 4.441 4.480 0.034 0.000 0.265 716 M C 1.803 178.022 176.300 -0.134 0.000 1.066 716 M CA 1.312 56.567 55.300 -0.076 0.000 1.127 716 M CB -0.144 32.478 32.600 0.036 0.000 1.379 716 M HN 0.144 nan 8.290 nan 0.000 0.420 717 V N 0.671 120.436 119.914 -0.248 0.000 2.379 717 V HA -0.217 3.923 4.120 0.034 0.000 0.245 717 V C 1.944 177.975 176.094 -0.104 0.000 1.044 717 V CA 1.950 64.127 62.300 -0.205 0.000 1.036 717 V CB -0.776 30.884 31.823 -0.270 0.000 0.664 717 V HN 0.514 nan 8.190 nan 0.000 0.453 718 E N 0.416 120.559 120.200 -0.096 0.000 2.204 718 E HA 0.013 4.383 4.350 0.034 0.000 0.194 718 E C 1.303 177.876 176.600 -0.045 0.000 0.989 718 E CA 0.674 57.039 56.400 -0.058 0.000 0.824 718 E CB -0.133 29.535 29.700 -0.055 0.000 0.756 718 E HN 0.647 nan 8.360 nan 0.000 0.477 719 A N 0.000 122.791 122.820 -0.048 0.000 2.254 719 A HA 0.000 4.340 4.320 0.034 0.000 0.244 719 A CA 0.000 52.018 52.037 -0.032 0.000 0.836 719 A CB 0.000 18.984 19.000 -0.026 0.000 0.831 719 A HN 0.000 nan 8.150 nan 0.000 0.486