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 2d4z_1_A DATA FIRST_RESID 527 DATA SEQUENCE LSWSSANKYN IQVGDIMVRD VTSIASTSTY GDLLHVLRQT KLKFFPFVDT DATA SEQUENCE PDTNTLLGSI DRTEVEGLLQ RRISAYRRQP AAAAEADEEX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXFEEMLT LEEIYRWEQR EKNVVVNFET CRIDQSPFQL DATA SEQUENCE VEGTSLQKTH TLFSLLGLDR AYVTSMGKLV GVVALAEIQA AIEG 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 527 L HA 0.000 nan 4.340 nan 0.000 0.249 527 L C 0.000 176.869 176.870 -0.001 0.000 1.165 527 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 527 L CB 0.000 nan 42.059 nan 0.000 0.961 528 S N -3.754 111.945 115.700 -0.002 0.000 3.930 528 S HA 1.060 5.530 4.470 0.000 0.000 0.291 528 S C 0.095 174.693 174.600 -0.002 0.000 1.078 528 S CA 0.870 59.069 58.200 -0.002 0.000 1.259 528 S CB -0.376 nan 63.200 nan 0.000 1.724 528 S HN 2.991 nan 8.310 nan 0.000 0.513 529 W N -2.019 119.279 121.300 -0.003 0.000 3.399 529 W HA 0.773 5.433 4.660 0.000 0.000 0.326 529 W C -0.048 176.468 176.519 -0.004 0.000 0.779 529 W CA 0.517 57.860 57.345 -0.003 0.000 0.826 529 W CB -0.895 nan 29.460 nan 0.000 1.318 529 W HN 2.879 nan 8.180 nan 0.000 0.521 530 S N -1.223 114.475 115.700 -0.005 0.000 2.859 530 S HA 0.905 5.375 4.470 0.000 0.000 0.286 530 S C 0.992 175.588 174.600 -0.006 0.000 1.230 530 S CA 1.483 59.680 58.200 -0.006 0.000 1.340 530 S CB -0.760 nan 63.200 nan 0.000 1.292 530 S HN 3.469 nan 8.310 nan 0.000 0.411 531 S N -1.335 114.360 115.700 -0.007 0.000 3.841 531 S HA 0.576 5.047 4.470 0.000 0.000 0.295 531 S C 0.473 175.068 174.600 -0.008 0.000 1.149 531 S CA 1.075 59.270 58.200 -0.008 0.000 0.788 531 S CB -1.948 nan 63.200 nan 0.000 0.858 531 S HN 2.514 nan 8.310 nan 0.000 0.624 532 A N -0.200 122.615 122.820 -0.010 0.000 2.793 532 A HA 1.157 5.477 4.320 0.000 0.000 0.236 532 A C 0.327 177.903 177.584 -0.012 0.000 1.242 532 A CA 0.538 52.569 52.037 -0.010 0.000 0.885 532 A CB 0.076 nan 19.000 nan 0.000 1.436 532 A HN 2.422 nan 8.150 nan 0.000 0.483 533 N N -3.170 115.522 118.700 -0.013 0.000 3.339 533 N HA 0.774 5.514 4.740 0.000 0.000 0.275 533 N C -0.646 174.854 175.510 -0.016 0.000 1.514 533 N CA 0.393 53.433 53.050 -0.016 0.000 0.879 533 N CB 0.604 nan 38.487 nan 0.000 1.557 533 N HN 1.626 nan 8.380 nan 0.000 0.524 534 K N -2.504 117.884 120.400 -0.019 0.000 2.395 534 K HA 0.970 5.290 4.320 0.000 0.000 0.245 534 K C 0.577 177.167 176.600 -0.017 0.000 1.017 534 K CA 0.244 56.520 56.287 -0.019 0.000 0.852 534 K CB 0.096 nan 32.500 nan 0.000 1.311 534 K HN 2.126 nan 8.250 nan 0.000 0.452 535 Y N 0.102 120.393 120.300 -0.015 0.000 2.954 535 Y HA 0.329 4.879 4.550 0.000 0.000 0.144 535 Y C 0.975 176.867 175.900 -0.013 0.000 0.882 535 Y CA 0.741 58.833 58.100 -0.013 0.000 1.796 535 Y CB -0.261 nan 38.460 nan 0.000 1.228 535 Y HN 0.829 nan 8.280 nan 0.000 0.369 536 N N 1.103 119.796 118.700 -0.010 0.000 3.112 536 N HA 0.396 5.136 4.740 0.000 0.000 0.270 536 N C -1.023 174.481 175.510 -0.010 0.000 1.385 536 N CA -0.137 52.908 53.050 -0.009 0.000 0.986 536 N CB -0.001 38.483 38.487 -0.005 0.000 1.261 536 N HN 0.611 nan 8.380 nan 0.000 0.495 537 I N 0.674 121.235 120.570 -0.016 0.000 2.948 537 I HA -0.089 4.081 4.170 0.000 0.000 0.290 537 I C 0.518 176.626 176.117 -0.015 0.000 1.226 537 I CA 0.609 61.897 61.300 -0.019 0.000 1.413 537 I CB 0.418 38.399 38.000 -0.031 0.000 1.352 537 I HN 0.469 nan 8.210 nan 0.000 0.597 538 Q N 3.506 123.298 119.800 -0.012 0.000 2.418 538 Q HA 0.343 4.683 4.340 0.000 0.000 0.282 538 Q C -1.158 174.840 176.000 -0.002 0.000 1.044 538 Q CA -1.049 54.751 55.803 -0.004 0.000 0.813 538 Q CB 2.595 31.336 28.738 0.006 0.000 1.428 538 Q HN 0.510 nan 8.270 nan 0.000 0.402 539 V N -0.372 119.545 119.914 0.006 0.000 2.441 539 V HA 0.403 4.523 4.120 0.000 0.000 0.279 539 V C 0.882 176.993 176.094 0.028 0.000 0.990 539 V CA 1.397 63.708 62.300 0.018 0.000 1.116 539 V CB -0.749 31.103 31.823 0.047 0.000 0.977 539 V HN 1.125 nan 8.190 nan 0.000 0.470 540 G N 3.235 112.048 108.800 0.021 0.000 3.382 540 G HA2 -0.132 3.828 3.960 0.000 0.000 0.214 540 G HA3 -0.132 3.828 3.960 0.000 0.000 0.214 540 G C 0.243 175.151 174.900 0.013 0.000 1.025 540 G CA 0.099 45.213 45.100 0.024 0.000 0.869 540 G HN 0.603 nan 8.290 nan 0.000 0.458 541 D N 0.385 120.787 120.400 0.003 0.000 2.358 541 D HA 0.409 5.049 4.640 0.000 0.000 0.224 541 D C 1.298 177.591 176.300 -0.012 0.000 1.123 541 D CA 0.332 54.330 54.000 -0.004 0.000 0.833 541 D CB 0.977 41.772 40.800 -0.008 0.000 0.946 541 D HN 0.426 nan 8.370 nan 0.000 0.505 542 I N -0.759 119.805 120.570 -0.009 0.000 5.007 542 I HA 0.014 4.184 4.170 0.000 0.000 0.323 542 I C 0.579 176.694 176.117 -0.003 0.000 1.195 542 I CA -0.083 61.205 61.300 -0.019 0.000 1.407 542 I CB -0.049 37.923 38.000 -0.045 0.000 1.544 542 I HN -0.100 nan 8.210 nan 0.000 0.505 543 M N 2.251 121.860 119.600 0.015 0.000 2.251 543 M HA 0.328 4.808 4.480 0.000 0.000 0.343 543 M C -0.485 175.840 176.300 0.041 0.000 1.245 543 M CA 0.320 55.644 55.300 0.040 0.000 1.061 543 M CB 0.484 33.121 32.600 0.062 0.000 1.723 543 M HN -0.143 nan 8.290 nan 0.000 0.449 544 V N 5.382 125.327 119.914 0.051 0.000 2.455 544 V HA 0.173 4.293 4.120 0.000 0.000 0.273 544 V C 1.133 177.262 176.094 0.058 0.000 1.045 544 V CA -0.222 62.107 62.300 0.048 0.000 0.976 544 V CB 0.511 32.364 31.823 0.051 0.000 0.993 544 V HN 0.941 nan 8.190 nan 0.000 0.475 545 R N 1.736 122.263 120.500 0.044 0.000 2.310 545 R HA 0.065 4.405 4.340 0.000 0.000 0.202 545 R C 0.162 176.485 176.300 0.038 0.000 0.933 545 R CA 0.152 56.278 56.100 0.042 0.000 1.054 545 R CB 0.161 30.479 30.300 0.031 0.000 0.985 545 R HN 0.736 nan 8.270 nan 0.000 0.489 546 D N 0.862 121.286 120.400 0.040 0.000 2.505 546 D HA 0.100 4.741 4.640 0.000 0.000 0.242 546 D C -0.811 175.520 176.300 0.051 0.000 1.136 546 D CA -0.296 53.726 54.000 0.037 0.000 0.954 546 D CB 0.679 41.499 40.800 0.032 0.000 1.002 546 D HN -0.243 nan 8.370 nan 0.000 0.512 547 V N 2.476 122.421 119.914 0.052 0.000 2.546 547 V HA 0.291 4.411 4.120 0.000 0.000 0.284 547 V C 0.939 177.074 176.094 0.068 0.000 1.050 547 V CA -0.519 61.825 62.300 0.073 0.000 0.981 547 V CB 1.590 33.454 31.823 0.068 0.000 0.990 547 V HN 0.414 nan 8.190 nan 0.000 0.474 548 T N 4.384 119.007 114.554 0.115 0.000 2.782 548 T HA 0.360 4.710 4.350 0.000 0.000 0.298 548 T C 0.313 175.114 174.700 0.168 0.000 0.944 548 T CA -0.169 62.015 62.100 0.140 0.000 1.001 548 T CB 0.150 69.157 68.868 0.231 0.000 0.932 548 T HN 0.946 nan 8.240 nan 0.000 0.524 549 S N 3.388 119.125 115.700 0.062 0.000 2.689 549 S HA 0.806 5.276 4.470 0.000 0.000 0.306 549 S C -0.498 174.092 174.600 -0.018 0.000 1.104 549 S CA -1.014 57.205 58.200 0.032 0.000 0.973 549 S CB 1.255 64.417 63.200 -0.062 0.000 1.121 549 S HN 0.522 nan 8.310 nan 0.000 0.523 550 I N 1.058 121.622 120.570 -0.009 0.000 2.465 550 I HA 0.646 4.816 4.170 0.000 0.000 0.291 550 I C -0.020 175.992 176.117 -0.174 0.000 1.014 550 I CA -0.816 60.472 61.300 -0.020 0.000 1.093 550 I CB 1.833 39.886 38.000 0.089 0.000 1.267 550 I HN 0.925 nan 8.210 nan 0.000 0.431 551 A N 3.230 125.910 122.820 -0.234 0.000 2.356 551 A HA 0.506 4.826 4.320 0.000 0.000 0.323 551 A C 0.816 178.149 177.584 -0.418 0.000 1.119 551 A CA -0.308 51.456 52.037 -0.455 0.000 0.790 551 A CB 1.334 20.175 19.000 -0.264 0.000 1.273 551 A HN 0.803 nan 8.150 nan 0.000 0.452 552 S N -0.153 115.187 115.700 -0.600 0.000 2.469 552 S HA -0.149 4.322 4.470 0.000 0.000 0.238 552 S C 1.228 175.918 174.600 0.150 0.000 0.998 552 S CA 1.913 60.022 58.200 -0.152 0.000 0.957 552 S CB -0.759 62.351 63.200 -0.149 0.000 0.764 552 S HN 1.359 nan 8.310 nan 0.000 0.514 553 T N -0.345 114.222 114.554 0.022 0.000 3.086 553 T HA 0.275 4.625 4.350 0.000 0.000 0.250 553 T C 0.700 175.427 174.700 0.045 0.000 1.074 553 T CA 0.050 62.173 62.100 0.037 0.000 0.988 553 T CB -0.342 68.514 68.868 -0.020 0.000 0.988 553 T HN 0.490 nan 8.240 nan 0.000 0.530 554 S N 2.089 117.843 115.700 0.089 0.000 2.603 554 S HA 0.496 4.966 4.470 0.000 0.000 0.268 554 S C 0.620 175.219 174.600 -0.003 0.000 1.317 554 S CA -0.432 57.797 58.200 0.048 0.000 1.012 554 S CB 0.955 64.190 63.200 0.059 0.000 0.926 554 S HN 0.619 nan 8.310 nan 0.000 0.539 555 T N -1.126 113.394 114.554 -0.056 0.000 2.867 555 T HA 0.372 4.722 4.350 0.000 0.000 0.286 555 T C 0.436 175.013 174.700 -0.205 0.000 1.022 555 T CA -0.511 61.516 62.100 -0.121 0.000 0.933 555 T CB -0.189 68.658 68.868 -0.034 0.000 1.280 555 T HN 0.556 nan 8.240 nan 0.000 0.566 556 Y N -0.263 120.036 120.300 -0.001 0.000 2.457 556 Y HA 0.216 4.766 4.550 0.000 0.000 0.292 556 Y C 2.715 178.646 175.900 0.052 0.000 1.125 556 Y CA 0.811 58.949 58.100 0.063 0.000 1.254 556 Y CB -0.509 38.041 38.460 0.150 0.000 1.012 556 Y HN 0.836 nan 8.280 nan 0.000 0.555 557 G N -0.235 108.618 108.800 0.088 0.000 2.394 557 G HA2 -0.199 3.761 3.960 0.000 0.000 0.215 557 G HA3 -0.199 3.761 3.960 0.000 0.000 0.215 557 G C 1.278 176.230 174.900 0.087 0.000 1.165 557 G CA 1.009 46.146 45.100 0.062 0.000 0.784 557 G HN 0.237 nan 8.290 nan 0.000 0.535 558 D N 0.714 121.137 120.400 0.037 0.000 2.123 558 D HA -0.087 4.553 4.640 0.000 0.000 0.196 558 D C 2.640 178.967 176.300 0.045 0.000 0.992 558 D CA 0.529 54.539 54.000 0.017 0.000 0.833 558 D CB -0.190 40.596 40.800 -0.024 0.000 0.954 558 D HN 0.283 nan 8.370 nan 0.000 0.455 559 L N 0.169 121.419 121.223 0.045 0.000 2.027 559 L HA -0.129 4.211 4.340 0.000 0.000 0.206 559 L C 2.638 179.559 176.870 0.084 0.000 1.074 559 L CA 0.698 55.562 54.840 0.040 0.000 0.745 559 L CB -0.467 41.631 42.059 0.065 0.000 0.898 559 L HN 0.030 nan 8.230 nan 0.000 0.433 560 L N -0.952 120.361 121.223 0.150 0.000 2.131 560 L HA -0.247 4.093 4.340 0.000 0.000 0.210 560 L C 2.771 179.709 176.870 0.114 0.000 1.092 560 L CA 0.893 55.823 54.840 0.150 0.000 0.759 560 L CB -0.694 41.480 42.059 0.192 0.000 0.903 560 L HN 0.385 nan 8.230 nan 0.000 0.435 561 H N 0.325 119.416 119.070 0.035 0.000 2.276 561 H HA -0.142 4.415 4.556 0.000 0.000 0.301 561 H C 2.249 177.583 175.328 0.011 0.000 1.073 561 H CA 2.392 58.453 56.048 0.023 0.000 1.311 561 H CB -0.120 29.647 29.762 0.008 0.000 1.379 561 H HN 0.242 nan 8.280 nan 0.000 0.494 562 V N 0.016 120.054 119.914 0.206 0.000 2.453 562 V HA -0.218 3.902 4.120 0.000 0.000 0.252 562 V C 2.781 178.915 176.094 0.066 0.000 1.068 562 V CA 1.827 64.165 62.300 0.064 0.000 1.070 562 V CB -1.054 30.554 31.823 -0.357 0.000 0.664 562 V HN 0.264 nan 8.190 nan 0.000 0.461 563 L N -0.595 120.661 121.223 0.054 0.000 2.095 563 L HA 0.041 4.381 4.340 0.000 0.000 0.204 563 L C 3.111 180.025 176.870 0.073 0.000 1.080 563 L CA 1.518 56.422 54.840 0.106 0.000 0.759 563 L CB -0.512 41.605 42.059 0.096 0.000 0.914 563 L HN 0.226 nan 8.230 nan 0.000 0.439 564 R N -0.278 120.231 120.500 0.016 0.000 2.119 564 R HA -0.061 4.280 4.340 0.000 0.000 0.222 564 R C 1.684 177.950 176.300 -0.056 0.000 1.088 564 R CA 0.676 56.764 56.100 -0.019 0.000 0.984 564 R CB 0.003 30.279 30.300 -0.040 0.000 0.884 564 R HN 0.352 nan 8.270 nan 0.000 0.447 565 Q N 0.186 119.913 119.800 -0.121 0.000 2.319 565 Q HA 0.076 4.416 4.340 0.000 0.000 0.202 565 Q C 0.595 176.600 176.000 0.009 0.000 0.896 565 Q CA 0.436 56.168 55.803 -0.119 0.000 0.942 565 Q CB 1.169 29.706 28.738 -0.336 0.000 1.083 565 Q HN 0.324 nan 8.270 nan 0.000 0.510 566 T N -3.316 111.283 114.554 0.076 0.000 2.888 566 T HA 0.593 4.943 4.350 0.000 0.000 0.288 566 T C 0.305 175.065 174.700 0.101 0.000 1.063 566 T CA -0.782 61.393 62.100 0.125 0.000 1.010 566 T CB 1.915 70.938 68.868 0.259 0.000 1.214 566 T HN -0.113 nan 8.240 nan 0.000 0.533 567 K N -0.056 120.382 120.400 0.064 0.000 2.501 567 K HA 0.364 4.684 4.320 0.000 0.000 0.204 567 K C -0.125 176.461 176.600 -0.025 0.000 1.067 567 K CA -0.232 56.073 56.287 0.030 0.000 1.060 567 K CB 0.354 32.862 32.500 0.013 0.000 0.873 567 K HN 0.465 nan 8.250 nan 0.000 0.540 568 L N 1.608 122.783 121.223 -0.080 0.000 2.456 568 L HA 0.083 4.423 4.340 0.000 0.000 0.272 568 L C 1.109 177.762 176.870 -0.361 0.000 1.189 568 L CA 0.218 54.865 54.840 -0.321 0.000 0.846 568 L CB 0.482 42.202 42.059 -0.566 0.000 1.111 568 L HN 0.022 nan 8.230 nan 0.000 0.475 569 K N 2.819 123.016 120.400 -0.338 0.000 2.426 569 K HA 0.161 4.481 4.320 0.000 0.000 0.193 569 K C -0.627 175.974 176.600 0.002 0.000 1.028 569 K CA 0.398 56.636 56.287 -0.082 0.000 1.047 569 K CB 0.167 32.728 32.500 0.102 0.000 0.821 569 K HN 0.500 nan 8.250 nan 0.000 0.513 570 F N -2.378 117.285 119.950 -0.479 0.000 2.744 570 F HA 0.494 5.021 4.527 0.000 0.000 0.311 570 F C -1.473 173.944 175.800 -0.639 0.000 1.144 570 F CA -1.883 55.892 58.000 -0.375 0.000 0.938 570 F CB 0.621 39.585 39.000 -0.060 0.000 1.292 570 F HN -0.336 nan 8.300 nan 0.000 0.444 571 F N -0.350 119.809 119.950 0.348 0.000 2.620 571 F HA 0.814 5.341 4.527 0.000 0.000 0.320 571 F C -2.734 173.196 175.800 0.216 0.000 1.069 571 F CA -2.837 55.300 58.000 0.229 0.000 0.953 571 F CB 1.792 40.870 39.000 0.130 0.000 1.322 571 F HN 0.153 nan 8.300 nan 0.000 0.479 572 P HA 0.153 nan 4.420 nan 0.000 0.287 572 P C -0.944 176.341 177.300 -0.026 0.000 1.281 572 P CA -0.070 62.830 63.100 -0.333 0.000 0.781 572 P CB 0.357 31.523 31.700 -0.890 0.000 0.903 573 F N 5.813 125.678 119.950 -0.142 0.000 2.375 573 F HA 0.285 4.812 4.527 0.000 0.000 0.362 573 F C 0.094 175.777 175.800 -0.196 0.000 1.129 573 F CA -0.765 57.127 58.000 -0.181 0.000 1.154 573 F CB 0.115 39.004 39.000 -0.184 0.000 1.205 573 F HN 0.103 nan 8.300 nan 0.000 0.513 574 V N 2.836 122.387 119.914 -0.605 0.000 3.109 574 V HA 0.415 4.535 4.120 0.000 0.000 0.317 574 V C 0.829 176.532 176.094 -0.651 0.000 1.074 574 V CA -0.528 61.468 62.300 -0.505 0.000 1.033 574 V CB 1.495 33.128 31.823 -0.316 0.000 1.111 574 V HN 0.681 nan 8.190 nan 0.000 0.458 575 D N 1.023 121.191 120.400 -0.387 0.000 2.088 575 D HA 0.008 4.649 4.640 0.000 0.000 0.196 575 D C 0.568 176.708 176.300 -0.265 0.000 0.983 575 D CA 1.956 55.781 54.000 -0.292 0.000 0.846 575 D CB 0.125 40.819 40.800 -0.178 0.000 0.992 575 D HN 0.817 nan 8.370 nan 0.000 0.448 576 T N -0.841 113.595 114.554 -0.197 0.000 2.956 576 T HA 0.260 4.610 4.350 0.000 0.000 0.312 576 T C -2.260 172.361 174.700 -0.132 0.000 1.151 576 T CA -1.049 60.962 62.100 -0.148 0.000 1.024 576 T CB 2.249 71.057 68.868 -0.100 0.000 1.140 576 T HN -0.077 nan 8.240 nan 0.000 0.473 577 P HA -0.097 nan 4.420 nan 0.000 0.223 577 P C 0.447 177.702 177.300 -0.074 0.000 1.144 577 P CA 1.182 64.225 63.100 -0.095 0.000 0.783 577 P CB 0.455 32.107 31.700 -0.081 0.000 0.771 578 D N -0.563 119.796 120.400 -0.069 0.000 2.202 578 D HA -0.038 4.602 4.640 0.000 0.000 0.214 578 D C 1.799 178.067 176.300 -0.053 0.000 0.967 578 D CA 1.409 55.377 54.000 -0.053 0.000 0.871 578 D CB -0.456 40.317 40.800 -0.046 0.000 1.020 578 D HN 0.153 nan 8.370 nan 0.000 0.474 579 T N 0.785 115.302 114.554 -0.063 0.000 2.896 579 T HA -0.076 4.275 4.350 0.000 0.000 0.263 579 T C 0.738 175.397 174.700 -0.067 0.000 1.050 579 T CA 0.280 62.344 62.100 -0.060 0.000 1.140 579 T CB 0.031 68.861 68.868 -0.064 0.000 0.877 579 T HN 0.102 nan 8.240 nan 0.000 0.457 580 N N 1.838 120.484 118.700 -0.091 0.000 2.740 580 N HA -0.120 4.620 4.740 0.000 0.000 0.248 580 N C -0.926 174.523 175.510 -0.101 0.000 1.062 580 N CA 0.612 53.601 53.050 -0.101 0.000 0.704 580 N CB -1.443 36.999 38.487 -0.073 0.000 0.968 580 N HN 0.407 nan 8.380 nan 0.000 0.547 581 T N 1.177 115.663 114.554 -0.114 0.000 2.814 581 T HA 0.233 4.583 4.350 0.000 0.000 0.297 581 T C 0.764 175.387 174.700 -0.127 0.000 0.956 581 T CA -0.497 61.543 62.100 -0.099 0.000 1.123 581 T CB 1.578 70.391 68.868 -0.090 0.000 0.902 581 T HN 0.144 nan 8.240 nan 0.000 0.528 582 L N 5.320 126.485 121.223 -0.097 0.000 2.342 582 L HA 0.263 4.603 4.340 0.000 0.000 0.285 582 L C 0.701 177.526 176.870 -0.076 0.000 1.095 582 L CA 0.128 54.906 54.840 -0.104 0.000 0.843 582 L CB -0.318 41.699 42.059 -0.070 0.000 1.201 582 L HN 0.698 nan 8.230 nan 0.000 0.445 583 L N 4.693 125.866 121.223 -0.084 0.000 2.529 583 L HA 0.435 4.775 4.340 0.000 0.000 0.223 583 L C 1.152 178.055 176.870 0.055 0.000 1.113 583 L CA 0.444 55.275 54.840 -0.016 0.000 0.861 583 L CB -0.569 41.480 42.059 -0.018 0.000 1.012 583 L HN 0.857 nan 8.230 nan 0.000 0.461 584 G N -0.243 108.595 108.800 0.062 0.000 2.403 584 G HA2 0.160 4.120 3.960 0.000 0.000 0.223 584 G HA3 0.160 4.120 3.960 0.000 0.000 0.223 584 G C -1.363 173.615 174.900 0.129 0.000 1.287 584 G CA 0.043 45.190 45.100 0.079 0.000 0.982 584 G HN 0.114 nan 8.290 nan 0.000 0.471 585 S N -0.913 114.872 115.700 0.142 0.000 2.533 585 S HA 0.735 5.205 4.470 0.000 0.000 0.271 585 S C -0.965 173.731 174.600 0.159 0.000 1.143 585 S CA -0.792 57.542 58.200 0.223 0.000 0.891 585 S CB 1.636 65.050 63.200 0.357 0.000 1.105 585 S HN 0.951 nan 8.310 nan 0.000 0.468 586 I N 2.294 123.002 120.570 0.229 0.000 2.392 586 I HA 0.366 4.537 4.170 0.000 0.000 0.295 586 I C -0.178 176.129 176.117 0.317 0.000 0.985 586 I CA -0.717 60.688 61.300 0.174 0.000 1.221 586 I CB 1.282 39.351 38.000 0.115 0.000 1.366 586 I HN 0.673 nan 8.210 nan 0.000 0.467 587 D N 4.712 125.240 120.400 0.213 0.000 2.339 587 D HA 0.080 4.720 4.640 0.000 0.000 0.245 587 D C 1.027 177.501 176.300 0.291 0.000 1.115 587 D CA -0.180 53.960 54.000 0.233 0.000 0.917 587 D CB 1.643 42.518 40.800 0.125 0.000 1.192 587 D HN 0.513 nan 8.370 nan 0.000 0.428 588 R N 0.485 121.162 120.500 0.295 0.000 2.096 588 R HA -0.143 4.197 4.340 0.000 0.000 0.235 588 R C 1.961 178.388 176.300 0.212 0.000 1.127 588 R CA 1.878 58.180 56.100 0.337 0.000 0.968 588 R CB -0.171 30.280 30.300 0.251 0.000 0.861 588 R HN 0.573 nan 8.270 nan 0.000 0.440 589 T N -1.654 112.989 114.554 0.148 0.000 2.867 589 T HA -0.095 4.256 4.350 0.000 0.000 0.268 589 T C 1.644 176.397 174.700 0.089 0.000 1.057 589 T CA 1.154 63.313 62.100 0.099 0.000 1.136 589 T CB -0.141 68.770 68.868 0.072 0.000 0.874 589 T HN 0.180 nan 8.240 nan 0.000 0.466 590 E N 1.141 121.403 120.200 0.105 0.000 2.072 590 E HA -0.022 4.328 4.350 0.000 0.000 0.191 590 E C 2.207 178.863 176.600 0.092 0.000 0.985 590 E CA 0.710 57.160 56.400 0.083 0.000 0.801 590 E CB -0.691 29.057 29.700 0.079 0.000 0.750 590 E HN 0.398 nan 8.360 nan 0.000 0.452 591 V N 1.141 121.136 119.914 0.136 0.000 2.343 591 V HA -0.247 3.873 4.120 0.000 0.000 0.247 591 V C 1.998 178.147 176.094 0.090 0.000 1.051 591 V CA 2.175 64.549 62.300 0.124 0.000 1.036 591 V CB -0.574 31.334 31.823 0.141 0.000 0.654 591 V HN 0.308 nan 8.190 nan 0.000 0.451 592 E N 0.515 120.771 120.200 0.093 0.000 2.160 592 E HA -0.155 4.195 4.350 0.000 0.000 0.195 592 E C 2.305 178.922 176.600 0.029 0.000 0.991 592 E CA 1.233 57.670 56.400 0.061 0.000 0.810 592 E CB -0.470 29.267 29.700 0.063 0.000 0.742 592 E HN 0.665 nan 8.360 nan 0.000 0.466 593 G N 1.660 110.479 108.800 0.032 0.000 2.434 593 G HA2 -0.231 3.729 3.960 0.000 0.000 0.214 593 G HA3 -0.231 3.729 3.960 0.000 0.000 0.214 593 G C 1.588 176.486 174.900 -0.002 0.000 1.202 593 G CA 0.433 45.539 45.100 0.009 0.000 0.788 593 G HN 0.076 nan 8.290 nan 0.000 0.539 594 L N -0.014 121.219 121.223 0.016 0.000 2.051 594 L HA -0.161 4.179 4.340 0.000 0.000 0.214 594 L C 2.987 179.886 176.870 0.049 0.000 1.076 594 L CA 0.910 55.763 54.840 0.023 0.000 0.758 594 L CB -0.435 41.619 42.059 -0.008 0.000 0.890 594 L HN 0.209 nan 8.230 nan 0.000 0.433 595 L N -1.054 120.196 121.223 0.046 0.000 2.056 595 L HA -0.239 4.101 4.340 0.000 0.000 0.207 595 L C 2.743 179.480 176.870 -0.221 0.000 1.078 595 L CA 1.313 56.142 54.840 -0.018 0.000 0.749 595 L CB -0.415 41.659 42.059 0.025 0.000 0.901 595 L HN 0.347 nan 8.230 nan 0.000 0.433 596 Q N -0.443 119.271 119.800 -0.143 0.000 2.050 596 Q HA -0.216 4.124 4.340 0.000 0.000 0.202 596 Q C 2.349 178.242 176.000 -0.178 0.000 0.980 596 Q CA 1.423 57.125 55.803 -0.169 0.000 0.840 596 Q CB -0.133 28.551 28.738 -0.090 0.000 0.898 596 Q HN 0.398 nan 8.270 nan 0.000 0.424 597 R N 0.146 120.576 120.500 -0.117 0.000 2.105 597 R HA -0.098 4.242 4.340 0.000 0.000 0.239 597 R C 2.407 178.625 176.300 -0.136 0.000 1.135 597 R CA 0.913 56.956 56.100 -0.094 0.000 0.967 597 R CB -0.055 30.217 30.300 -0.046 0.000 0.861 597 R HN 0.093 nan 8.270 nan 0.000 0.442 598 R N 0.956 121.332 120.500 -0.206 0.000 2.082 598 R HA -0.075 4.265 4.340 0.000 0.000 0.228 598 R C 2.261 178.316 176.300 -0.409 0.000 1.140 598 R CA 1.497 57.416 56.100 -0.302 0.000 0.920 598 R CB -0.788 29.206 30.300 -0.510 0.000 0.828 598 R HN 0.196 nan 8.270 nan 0.000 0.430 599 I N 1.035 121.132 120.570 -0.788 0.000 2.093 599 I HA -0.445 3.725 4.170 0.000 0.000 0.239 599 I C 2.498 178.422 176.117 -0.321 0.000 1.026 599 I CA 2.294 63.039 61.300 -0.924 0.000 1.295 599 I CB -0.657 36.809 38.000 -0.890 0.000 1.007 599 I HN 0.291 nan 8.210 nan 0.000 0.401 600 S N 1.337 116.903 115.700 -0.222 0.000 2.359 600 S HA -0.132 4.338 4.470 0.000 0.000 0.224 600 S C 1.637 176.215 174.600 -0.037 0.000 1.035 600 S CA 0.845 58.987 58.200 -0.097 0.000 1.018 600 S CB -0.778 62.369 63.200 -0.088 0.000 0.876 600 S HN 0.436 nan 8.310 nan 0.000 0.448 601 A N 0.049 122.846 122.820 -0.039 0.000 3.077 601 A HA 0.524 4.845 4.320 0.000 0.000 0.255 601 A C 0.360 177.994 177.584 0.085 0.000 1.728 601 A CA -0.273 51.766 52.037 0.003 0.000 1.383 601 A CB -0.991 18.003 19.000 -0.009 0.000 1.097 601 A HN 0.786 nan 8.150 nan 0.000 0.634 602 Y N -0.770 119.494 120.300 -0.059 0.000 2.473 602 Y HA 0.227 4.777 4.550 0.000 0.000 0.291 602 Y C 1.470 177.371 175.900 0.002 0.000 1.042 602 Y CA 0.817 58.912 58.100 -0.009 0.000 0.996 602 Y CB 0.334 38.807 38.460 0.021 0.000 1.385 602 Y HN 0.313 nan 8.280 nan 0.000 0.578 603 R N 2.143 122.605 120.500 -0.063 0.000 4.263 603 R HA 0.790 5.131 4.340 0.000 0.000 0.248 603 R C 1.050 177.284 176.300 -0.110 0.000 1.796 603 R CA 1.351 57.376 56.100 -0.126 0.000 1.518 603 R CB -1.915 nan 30.300 nan 0.000 1.342 603 R HN 0.957 nan 8.270 nan 0.000 0.706 604 R N -2.659 117.758 120.500 -0.138 0.000 4.135 604 R HA 0.135 4.475 4.340 0.000 0.000 0.262 604 R C 0.436 176.706 176.300 -0.051 0.000 0.241 604 R CA 1.758 57.805 56.100 -0.088 0.000 0.916 604 R CB -2.071 nan 30.300 nan 0.000 1.096 604 R HN 2.301 nan 8.270 nan 0.000 0.513 605 Q N 0.411 120.189 119.800 -0.038 0.000 2.375 605 Q HA 1.019 5.359 4.340 0.000 0.000 0.271 605 Q C -0.365 175.621 176.000 -0.023 0.000 1.074 605 Q CA 0.290 56.078 55.803 -0.026 0.000 0.808 605 Q CB 0.849 nan 28.738 nan 0.000 1.327 605 Q HN 2.870 nan 8.270 nan 0.000 0.441 606 P HA 0.755 nan 4.420 nan 0.000 0.437 606 P C -2.045 175.243 177.300 -0.019 0.000 1.238 606 P CA 0.092 63.181 63.100 -0.018 0.000 1.636 606 P CB -0.444 nan 31.700 nan 0.000 3.749 607 A N 0.046 122.857 122.820 -0.017 0.000 2.435 607 A HA 1.219 5.540 4.320 0.000 0.000 0.304 607 A C 0.265 177.840 177.584 -0.015 0.000 1.064 607 A CA 0.344 52.371 52.037 -0.017 0.000 0.727 607 A CB 1.215 nan 19.000 nan 0.000 1.284 607 A HN 2.659 nan 8.150 nan 0.000 0.415 608 A N -0.094 122.716 122.820 -0.016 0.000 2.908 608 A HA 0.555 4.875 4.320 0.000 0.000 0.462 608 A C -0.187 177.389 177.584 -0.014 0.000 0.888 608 A CA 0.228 52.256 52.037 -0.014 0.000 0.575 608 A CB -1.576 nan 19.000 nan 0.000 2.534 608 A HN 2.949 nan 8.150 nan 0.000 0.420 609 A N 0.307 123.117 122.820 -0.015 0.000 2.246 609 A HA 0.814 5.134 4.320 0.000 0.000 0.302 609 A C -0.122 177.452 177.584 -0.016 0.000 0.999 609 A CA 0.396 52.424 52.037 -0.014 0.000 0.998 609 A CB -0.764 nan 19.000 nan 0.000 1.183 609 A HN 2.612 nan 8.150 nan 0.000 0.351 610 A N 1.761 124.574 122.820 -0.012 0.000 2.286 610 A HA 0.858 5.178 4.320 0.000 0.000 0.286 610 A C 0.628 178.205 177.584 -0.011 0.000 1.097 610 A CA 0.597 52.626 52.037 -0.013 0.000 0.821 610 A CB 0.197 nan 19.000 nan 0.000 1.076 610 A HN 2.225 nan 8.150 nan 0.000 0.490 611 E N -0.514 119.678 120.200 -0.013 0.000 2.410 611 E HA 0.572 4.922 4.350 0.000 0.000 0.255 611 E C 0.128 176.728 176.600 0.000 0.000 1.194 611 E CA -0.022 56.373 56.400 -0.008 0.000 0.955 611 E CB 0.568 nan 29.700 nan 0.000 0.988 611 E HN 2.527 nan 8.360 nan 0.000 0.461 612 A N -0.897 121.927 122.820 0.007 0.000 2.571 612 A HA 0.566 4.886 4.320 0.000 0.000 0.296 612 A C -0.540 177.051 177.584 0.012 0.000 1.005 612 A CA -0.007 52.035 52.037 0.008 0.000 0.682 612 A CB 0.184 nan 19.000 nan 0.000 1.292 612 A HN 1.411 nan 8.150 nan 0.000 0.420 613 D N 1.076 121.481 120.400 0.009 0.000 2.342 613 D HA 0.589 5.229 4.640 0.000 0.000 0.260 613 D C 0.506 176.812 176.300 0.010 0.000 1.278 613 D CA 0.863 54.868 54.000 0.008 0.000 0.910 613 D CB 0.233 nan 40.800 nan 0.000 1.079 613 D HN 1.574 nan 8.370 nan 0.000 0.496 614 E N 0.975 121.184 120.200 0.014 0.000 2.485 614 E HA 0.452 4.802 4.350 0.000 0.000 0.266 614 E C 1.138 177.744 176.600 0.011 0.000 1.090 614 E CA 0.723 57.132 56.400 0.015 0.000 0.987 614 E CB -1.006 nan 29.700 nan 0.000 0.974 614 E HN 2.021 nan 8.360 nan 0.000 0.455 692 E N -0.681 119.519 120.200 -0.000 0.000 2.317 692 E HA 0.829 5.179 4.350 0.000 0.000 0.270 692 E C 0.407 177.006 176.600 -0.002 0.000 0.885 692 E CA 0.232 56.632 56.400 0.000 0.000 0.760 692 E CB 0.761 nan 29.700 nan 0.000 1.227 692 E HN 2.163 nan 8.360 nan 0.000 0.434 693 E N -2.137 118.062 120.200 -0.001 0.000 3.169 693 E HA 0.236 4.586 4.350 0.000 0.000 0.305 693 E C 0.396 176.994 176.600 -0.004 0.000 0.912 693 E CA 1.595 57.993 56.400 -0.004 0.000 1.029 693 E CB -2.860 nan 29.700 nan 0.000 1.514 693 E HN 2.438 nan 8.360 nan 0.000 0.412 694 M N -0.465 119.135 119.600 -0.000 0.000 2.205 694 M HA 0.993 5.473 4.480 0.000 0.000 0.344 694 M C 0.968 177.272 176.300 0.005 0.000 1.085 694 M CA -0.083 55.217 55.300 -0.000 0.000 1.001 694 M CB 0.391 nan 32.600 nan 0.000 1.626 694 M HN 1.981 nan 8.290 nan 0.000 0.442 695 L N 3.661 124.885 121.223 0.002 0.000 2.698 695 L HA 0.544 4.884 4.340 0.000 0.000 0.272 695 L C 0.968 177.851 176.870 0.022 0.000 1.154 695 L CA 0.125 54.972 54.840 0.012 0.000 0.964 695 L CB -1.850 nan 42.059 nan 0.000 1.272 695 L HN 1.424 nan 8.230 nan 0.000 0.483 696 T N 0.712 115.287 114.554 0.035 0.000 2.900 696 T HA 0.297 4.647 4.350 0.000 0.000 0.307 696 T C 1.238 175.973 174.700 0.058 0.000 1.065 696 T CA -0.024 62.101 62.100 0.041 0.000 1.105 696 T CB 0.838 69.732 68.868 0.044 0.000 0.979 696 T HN 0.594 nan 8.240 nan 0.000 0.544 697 L N 0.958 122.212 121.223 0.051 0.000 2.265 697 L HA 0.035 4.375 4.340 0.000 0.000 0.215 697 L C 2.592 179.526 176.870 0.106 0.000 1.117 697 L CA 1.646 56.524 54.840 0.063 0.000 0.782 697 L CB -1.035 41.045 42.059 0.035 0.000 0.914 697 L HN 0.919 nan 8.230 nan 0.000 0.441 698 E N -0.256 120.008 120.200 0.107 0.000 2.107 698 E HA -0.176 4.174 4.350 0.000 0.000 0.191 698 E C 2.003 178.720 176.600 0.194 0.000 0.982 698 E CA 1.246 57.739 56.400 0.154 0.000 0.809 698 E CB 0.009 29.777 29.700 0.113 0.000 0.756 698 E HN 0.537 nan 8.360 nan 0.000 0.459 699 E N -0.026 120.266 120.200 0.154 0.000 2.077 699 E HA -0.154 4.196 4.350 0.000 0.000 0.193 699 E C 2.165 178.906 176.600 0.236 0.000 0.989 699 E CA 1.323 57.828 56.400 0.176 0.000 0.800 699 E CB -0.189 29.598 29.700 0.144 0.000 0.746 699 E HN 0.351 nan 8.360 nan 0.000 0.452 700 I N 0.460 121.156 120.570 0.211 0.000 2.361 700 I HA -0.274 3.896 4.170 0.000 0.000 0.251 700 I C 2.369 178.704 176.117 0.363 0.000 1.133 700 I CA 0.857 62.310 61.300 0.256 0.000 1.413 700 I CB -0.229 37.859 38.000 0.146 0.000 1.073 700 I HN 0.153 nan 8.210 nan 0.000 0.424 701 Y N 2.071 122.456 120.300 0.142 0.000 2.114 701 Y HA -0.192 4.358 4.550 0.000 0.000 0.284 701 Y C 2.631 178.581 175.900 0.084 0.000 1.143 701 Y CA 1.470 59.632 58.100 0.103 0.000 1.135 701 Y CB -0.341 38.157 38.460 0.064 0.000 0.980 701 Y HN -0.018 nan 8.280 nan 0.000 0.499 702 R N -0.670 119.861 120.500 0.053 0.000 2.127 702 R HA -0.235 4.105 4.340 0.000 0.000 0.238 702 R C 2.098 178.364 176.300 -0.058 0.000 1.134 702 R CA 1.452 57.502 56.100 -0.083 0.000 0.975 702 R CB -1.686 28.644 30.300 0.049 0.000 0.865 702 R HN 0.624 nan 8.270 nan 0.000 0.447 703 W N 2.960 124.209 121.300 -0.085 0.000 2.333 703 W HA -0.240 4.420 4.660 0.000 0.000 0.316 703 W C 2.006 178.368 176.519 -0.261 0.000 1.215 703 W CA 2.048 59.249 57.345 -0.240 0.000 1.278 703 W CB -0.250 29.051 29.460 -0.264 0.000 1.154 703 W HN 0.302 nan 8.180 nan 0.000 0.486 704 E N -0.555 119.360 120.200 -0.475 0.000 2.347 704 E HA -0.224 4.126 4.350 0.000 0.000 0.196 704 E C 1.772 178.044 176.600 -0.546 0.000 1.008 704 E CA 1.086 57.024 56.400 -0.770 0.000 0.852 704 E CB -0.537 29.056 29.700 -0.178 0.000 0.783 704 E HN 0.339 nan 8.360 nan 0.000 0.505 705 Q N 0.436 119.970 119.800 -0.443 0.000 2.245 705 Q HA -0.018 4.322 4.340 0.000 0.000 0.201 705 Q C 1.938 177.742 176.000 -0.326 0.000 0.955 705 Q CA 0.901 56.484 55.803 -0.367 0.000 0.870 705 Q CB -0.020 28.475 28.738 -0.405 0.000 0.945 705 Q HN 0.365 nan 8.270 nan 0.000 0.461 706 R N 0.565 120.823 120.500 -0.402 0.000 2.146 706 R HA 0.035 4.375 4.340 0.000 0.000 0.206 706 R C 0.933 176.994 176.300 -0.399 0.000 1.049 706 R CA 0.461 56.369 56.100 -0.320 0.000 1.029 706 R CB 0.602 30.778 30.300 -0.208 0.000 0.949 706 R HN 0.133 nan 8.270 nan 0.000 0.471 707 E N 0.201 119.970 120.200 -0.719 0.000 2.501 707 E HA -0.026 4.324 4.350 0.000 0.000 0.201 707 E C 1.069 177.386 176.600 -0.472 0.000 1.016 707 E CA -0.153 55.867 56.400 -0.633 0.000 0.920 707 E CB 0.741 29.891 29.700 -0.917 0.000 1.023 707 E HN 0.183 nan 8.360 nan 0.000 0.474 708 K N 1.568 121.689 120.400 -0.466 0.000 2.144 708 K HA -0.167 4.153 4.320 0.000 0.000 0.209 708 K C 1.157 177.688 176.600 -0.115 0.000 1.047 708 K CA 1.406 57.532 56.287 -0.268 0.000 0.927 708 K CB 0.118 32.487 32.500 -0.218 0.000 0.716 708 K HN -0.004 nan 8.250 nan 0.000 0.454 709 N N 0.348 118.988 118.700 -0.099 0.000 2.234 709 N HA 0.060 4.800 4.740 0.000 0.000 0.227 709 N C -1.089 174.417 175.510 -0.007 0.000 1.151 709 N CA -0.024 52.999 53.050 -0.045 0.000 0.865 709 N CB 1.175 39.633 38.487 -0.048 0.000 1.066 709 N HN -0.083 nan 8.380 nan 0.000 0.515 710 V N 2.083 122.020 119.914 0.038 0.000 2.427 710 V HA 0.102 4.222 4.120 0.000 0.000 0.268 710 V C 0.868 177.037 176.094 0.125 0.000 1.046 710 V CA -0.483 61.883 62.300 0.110 0.000 0.970 710 V CB 1.280 33.206 31.823 0.171 0.000 1.001 710 V HN -0.092 nan 8.190 nan 0.000 0.476 711 V N 6.647 126.588 119.914 0.046 0.000 2.788 711 V HA 0.015 4.135 4.120 0.000 0.000 0.307 711 V C 0.530 176.560 176.094 -0.105 0.000 1.069 711 V CA 0.075 62.361 62.300 -0.025 0.000 1.173 711 V CB 1.148 32.980 31.823 0.015 0.000 0.925 711 V HN 0.613 nan 8.190 nan 0.000 0.492 712 V N 3.940 123.634 119.914 -0.366 0.000 2.732 712 V HA 0.180 4.300 4.120 0.000 0.000 0.297 712 V C 0.469 176.324 176.094 -0.398 0.000 1.060 712 V CA -0.496 61.376 62.300 -0.713 0.000 1.038 712 V CB 1.372 32.435 31.823 -1.267 0.000 1.003 712 V HN 0.922 nan 8.190 nan 0.000 0.481 713 N N 2.615 121.142 118.700 -0.290 0.000 2.699 713 N HA 0.297 5.037 4.740 0.000 0.000 0.232 713 N C -0.281 175.131 175.510 -0.164 0.000 1.027 713 N CA -0.501 52.490 53.050 -0.098 0.000 0.920 713 N CB 0.053 38.551 38.487 0.019 0.000 1.148 713 N HN 0.474 nan 8.380 nan 0.000 0.509 714 F N 1.090 121.062 119.950 0.036 0.000 2.743 714 F HA 0.126 4.653 4.527 0.000 0.000 0.298 714 F C 1.747 177.534 175.800 -0.022 0.000 1.287 714 F CA -0.005 57.981 58.000 -0.023 0.000 1.436 714 F CB 0.057 39.023 39.000 -0.056 0.000 1.099 714 F HN 0.524 nan 8.300 nan 0.000 0.516 715 E N 0.095 120.358 120.200 0.105 0.000 2.086 715 E HA -0.112 4.238 4.350 0.000 0.000 0.190 715 E C 2.231 178.858 176.600 0.046 0.000 0.975 715 E CA 1.375 57.822 56.400 0.079 0.000 0.813 715 E CB 0.172 29.911 29.700 0.064 0.000 0.768 715 E HN 0.387 nan 8.360 nan 0.000 0.457 716 T N -1.582 112.990 114.554 0.029 0.000 3.088 716 T HA 0.029 4.379 4.350 0.000 0.000 0.259 716 T C 1.078 175.786 174.700 0.014 0.000 1.122 716 T CA -0.164 61.946 62.100 0.017 0.000 1.095 716 T CB -0.470 68.404 68.868 0.010 0.000 0.930 716 T HN 0.099 nan 8.240 nan 0.000 0.508 717 C N 2.490 121.802 119.300 0.020 0.000 2.604 717 C HA 0.548 5.009 4.460 0.000 0.000 0.396 717 C C 0.752 175.735 174.990 -0.012 0.000 1.282 717 C CA -1.099 57.928 59.018 0.015 0.000 2.292 717 C CB -0.058 27.716 27.740 0.056 0.000 2.633 717 C HN 0.621 nan 8.230 nan 0.000 0.620 718 R N 3.905 124.392 120.500 -0.022 0.000 2.265 718 R HA 0.600 4.940 4.340 0.000 0.000 0.328 718 R C -1.366 174.892 176.300 -0.070 0.000 0.969 718 R CA -0.517 55.561 56.100 -0.035 0.000 0.832 718 R CB 0.407 30.697 30.300 -0.017 0.000 1.139 718 R HN 0.686 nan 8.270 nan 0.000 0.457 719 I N 3.648 124.162 120.570 -0.094 0.000 2.359 719 I HA 0.187 4.357 4.170 0.000 0.000 0.294 719 I C -0.236 175.855 176.117 -0.043 0.000 0.987 719 I CA -0.388 60.848 61.300 -0.108 0.000 1.225 719 I CB 1.732 39.637 38.000 -0.158 0.000 1.366 719 I HN 0.489 nan 8.210 nan 0.000 0.466 720 D N 5.908 126.290 120.400 -0.031 0.000 2.232 720 D HA 0.199 4.839 4.640 0.000 0.000 0.242 720 D C -0.245 176.033 176.300 -0.038 0.000 1.093 720 D CA -0.470 53.506 54.000 -0.039 0.000 0.845 720 D CB 1.502 42.263 40.800 -0.065 0.000 1.124 720 D HN 0.316 nan 8.370 nan 0.000 0.467 721 Q N 1.044 120.815 119.800 -0.048 0.000 2.288 721 Q HA 0.173 4.513 4.340 0.000 0.000 0.254 721 Q C -0.494 175.437 176.000 -0.116 0.000 0.932 721 Q CA -0.306 55.459 55.803 -0.064 0.000 0.902 721 Q CB 0.840 29.547 28.738 -0.052 0.000 1.203 721 Q HN 0.359 nan 8.270 nan 0.000 0.415 722 S N 4.216 119.809 115.700 -0.178 0.000 2.548 722 S HA 0.343 4.813 4.470 0.000 0.000 0.277 722 S C -1.890 172.509 174.600 -0.335 0.000 1.315 722 S CA -1.124 56.861 58.200 -0.358 0.000 1.050 722 S CB 0.860 63.728 63.200 -0.554 0.000 0.918 722 S HN 0.579 nan 8.310 nan 0.000 0.497 723 P HA 0.262 nan 4.420 nan 0.000 0.257 723 P C -0.427 176.864 177.300 -0.016 0.000 1.281 723 P CA 0.007 63.051 63.100 -0.093 0.000 0.826 723 P CB -0.214 31.496 31.700 0.017 0.000 1.237 724 F N -2.325 117.611 119.950 -0.022 0.000 2.824 724 F HA 0.775 5.302 4.527 0.000 0.000 0.330 724 F C -1.055 174.751 175.800 0.009 0.000 1.175 724 F CA -1.722 56.270 58.000 -0.012 0.000 0.974 724 F CB 1.033 40.015 39.000 -0.029 0.000 1.430 724 F HN -0.382 nan 8.300 nan 0.000 0.507 725 Q N 1.648 121.654 119.800 0.343 0.000 2.274 725 Q HA 0.520 4.860 4.340 0.000 0.000 0.268 725 Q C -2.339 173.854 176.000 0.322 0.000 1.015 725 Q CA -0.717 55.224 55.803 0.229 0.000 0.775 725 Q CB 2.141 30.949 28.738 0.116 0.000 1.256 725 Q HN 0.891 nan 8.270 nan 0.000 0.442 726 L N 5.902 127.325 121.223 0.334 0.000 2.342 726 L HA 0.608 4.948 4.340 0.000 0.000 0.276 726 L C -1.388 175.588 176.870 0.177 0.000 0.997 726 L CA -0.539 54.451 54.840 0.250 0.000 0.838 726 L CB 1.359 43.594 42.059 0.293 0.000 1.224 726 L HN 0.576 nan 8.230 nan 0.000 0.416 727 V N 4.772 124.761 119.914 0.125 0.000 3.096 727 V HA 0.344 4.464 4.120 0.000 0.000 0.319 727 V C 1.287 177.429 176.094 0.079 0.000 1.082 727 V CA -0.586 61.771 62.300 0.095 0.000 1.022 727 V CB 1.742 33.608 31.823 0.072 0.000 1.103 727 V HN 0.735 nan 8.190 nan 0.000 0.455 728 E N 2.226 122.465 120.200 0.065 0.000 2.038 728 E HA -0.171 4.179 4.350 0.000 0.000 0.195 728 E C 2.092 178.716 176.600 0.040 0.000 1.000 728 E CA 1.415 57.846 56.400 0.052 0.000 0.803 728 E CB -0.340 29.385 29.700 0.042 0.000 0.750 728 E HN 0.977 nan 8.360 nan 0.000 0.448 729 G N 1.368 110.190 108.800 0.037 0.000 2.499 729 G HA2 -0.225 3.735 3.960 0.000 0.000 0.221 729 G HA3 -0.225 3.735 3.960 0.000 0.000 0.221 729 G C 0.751 175.668 174.900 0.029 0.000 1.109 729 G CA 0.814 45.931 45.100 0.029 0.000 0.749 729 G HN 0.160 nan 8.290 nan 0.000 0.568 730 T N 1.529 116.106 114.554 0.038 0.000 2.905 730 T HA 0.317 4.667 4.350 0.000 0.000 0.299 730 T C 0.929 175.643 174.700 0.024 0.000 1.024 730 T CA 0.377 62.499 62.100 0.036 0.000 1.151 730 T CB 0.858 69.757 68.868 0.052 0.000 0.987 730 T HN 0.423 nan 8.240 nan 0.000 0.535 731 S N 3.286 118.998 115.700 0.019 0.000 2.576 731 S HA 0.144 4.614 4.470 0.000 0.000 0.276 731 S C 1.259 175.861 174.600 0.004 0.000 1.339 731 S CA -0.916 57.290 58.200 0.009 0.000 1.039 731 S CB 0.481 63.687 63.200 0.010 0.000 0.902 731 S HN 0.570 nan 8.310 nan 0.000 0.516 732 L N 1.200 122.417 121.223 -0.011 0.000 2.349 732 L HA -0.055 4.285 4.340 0.000 0.000 0.220 732 L C 2.574 179.440 176.870 -0.007 0.000 1.130 732 L CA 1.581 56.403 54.840 -0.031 0.000 0.791 732 L CB -0.525 41.501 42.059 -0.055 0.000 0.918 732 L HN 0.893 nan 8.230 nan 0.000 0.444 733 Q N -0.436 119.372 119.800 0.014 0.000 2.123 733 Q HA -0.119 4.221 4.340 0.000 0.000 0.196 733 Q C 2.115 178.148 176.000 0.056 0.000 0.958 733 Q CA 1.537 57.368 55.803 0.047 0.000 0.841 733 Q CB 0.069 28.825 28.738 0.031 0.000 0.915 733 Q HN 0.389 nan 8.270 nan 0.000 0.455 734 K N -1.025 119.395 120.400 0.034 0.000 2.097 734 K HA -0.032 4.288 4.320 0.000 0.000 0.205 734 K C 1.981 178.606 176.600 0.042 0.000 1.050 734 K CA 1.530 57.835 56.287 0.029 0.000 0.938 734 K CB -0.031 32.483 32.500 0.025 0.000 0.718 734 K HN 0.159 nan 8.250 nan 0.000 0.442 735 T N 0.004 114.586 114.554 0.047 0.000 2.867 735 T HA -0.155 4.195 4.350 0.000 0.000 0.268 735 T C 1.602 176.359 174.700 0.096 0.000 1.057 735 T CA 1.387 63.528 62.100 0.069 0.000 1.136 735 T CB -0.271 68.602 68.868 0.009 0.000 0.874 735 T HN 0.308 nan 8.240 nan 0.000 0.466 736 H N 1.111 120.134 119.070 -0.077 0.000 2.357 736 H HA 0.025 4.581 4.556 0.000 0.000 0.301 736 H C 2.251 177.587 175.328 0.014 0.000 1.082 736 H CA 1.642 57.636 56.048 -0.090 0.000 1.342 736 H CB -0.572 29.134 29.762 -0.094 0.000 1.389 736 H HN 0.152 nan 8.280 nan 0.000 0.511 737 T N 1.118 115.639 114.554 -0.056 0.000 2.867 737 T HA -0.097 4.253 4.350 0.000 0.000 0.268 737 T C 2.041 176.705 174.700 -0.060 0.000 1.057 737 T CA 1.050 63.080 62.100 -0.117 0.000 1.136 737 T CB -0.354 68.480 68.868 -0.056 0.000 0.874 737 T HN 0.195 nan 8.240 nan 0.000 0.466 738 L N 0.559 121.784 121.223 0.003 0.000 1.976 738 L HA 0.020 4.360 4.340 0.000 0.000 0.209 738 L C 1.920 178.752 176.870 -0.063 0.000 1.071 738 L CA 1.846 56.655 54.840 -0.052 0.000 0.746 738 L CB -0.974 41.041 42.059 -0.074 0.000 0.890 738 L HN 0.139 nan 8.230 nan 0.000 0.432 739 F N 0.033 119.863 119.950 -0.200 0.000 2.126 739 F HA -0.215 4.312 4.527 0.000 0.000 0.299 739 F C 2.677 178.393 175.800 -0.141 0.000 1.096 739 F CA 1.597 59.501 58.000 -0.161 0.000 1.255 739 F CB -1.226 37.735 39.000 -0.066 0.000 0.997 739 F HN 0.103 nan 8.300 nan 0.000 0.479 740 S N 0.289 115.993 115.700 0.008 0.000 2.356 740 S HA -0.163 4.307 4.470 0.000 0.000 0.223 740 S C 2.183 176.742 174.600 -0.069 0.000 1.032 740 S CA 1.253 59.402 58.200 -0.085 0.000 1.005 740 S CB -0.619 62.441 63.200 -0.235 0.000 0.867 740 S HN 0.289 nan 8.310 nan 0.000 0.449 741 L N 0.526 121.703 121.223 -0.076 0.000 2.156 741 L HA 0.049 4.389 4.340 0.000 0.000 0.208 741 L C 1.919 178.752 176.870 -0.061 0.000 1.095 741 L CA 0.911 55.713 54.840 -0.063 0.000 0.770 741 L CB -0.304 41.720 42.059 -0.057 0.000 0.914 741 L HN 0.259 nan 8.230 nan 0.000 0.439 742 L N -0.738 120.430 121.223 -0.092 0.000 2.554 742 L HA 0.221 4.561 4.340 0.000 0.000 0.225 742 L C 1.029 177.846 176.870 -0.088 0.000 1.104 742 L CA 0.248 55.034 54.840 -0.091 0.000 0.866 742 L CB -0.080 41.902 42.059 -0.130 0.000 1.047 742 L HN 0.404 nan 8.230 nan 0.000 0.468 743 G N 1.580 110.334 108.800 -0.078 0.000 2.324 743 G HA2 -0.244 3.716 3.960 0.000 0.000 0.292 743 G HA3 -0.244 3.716 3.960 0.000 0.000 0.292 743 G C -0.130 174.728 174.900 -0.070 0.000 1.079 743 G CA -0.079 44.995 45.100 -0.045 0.000 1.026 743 G HN 0.194 nan 8.290 nan 0.000 0.506 744 L N -0.611 120.527 121.223 -0.141 0.000 2.387 744 L HA 0.607 4.947 4.340 0.000 0.000 0.266 744 L C 1.151 178.025 176.870 0.006 0.000 1.059 744 L CA -0.726 53.964 54.840 -0.250 0.000 0.801 744 L CB 1.146 42.700 42.059 -0.842 0.000 1.223 744 L HN 0.240 nan 8.230 nan 0.000 0.456 745 D N -0.408 120.022 120.400 0.049 0.000 2.602 745 D HA 0.119 4.759 4.640 0.000 0.000 0.284 745 D C 0.163 176.643 176.300 0.300 0.000 1.065 745 D CA 0.348 54.476 54.000 0.212 0.000 0.923 745 D CB 1.081 41.976 40.800 0.159 0.000 1.373 745 D HN 0.470 nan 8.370 nan 0.000 0.492 746 R N 0.220 120.831 120.500 0.185 0.000 2.621 746 R HA 0.757 5.097 4.340 0.000 0.000 0.284 746 R C -0.981 175.286 176.300 -0.055 0.000 0.998 746 R CA -0.771 55.412 56.100 0.140 0.000 0.895 746 R CB 2.528 32.821 30.300 -0.012 0.000 1.195 746 R HN -0.030 nan 8.270 nan 0.000 0.450 747 A N 2.292 125.117 122.820 0.008 0.000 2.401 747 A HA 0.643 4.964 4.320 0.000 0.000 0.310 747 A C -1.511 176.056 177.584 -0.028 0.000 1.075 747 A CA -0.695 51.316 52.037 -0.042 0.000 0.746 747 A CB 1.005 20.020 19.000 0.024 0.000 1.277 747 A HN 0.706 nan 8.150 nan 0.000 0.425 748 Y N 1.168 121.651 120.300 0.305 0.000 2.335 748 Y HA 0.432 4.982 4.550 0.000 0.000 0.339 748 Y C 0.220 176.239 175.900 0.198 0.000 0.987 748 Y CA -0.835 57.389 58.100 0.206 0.000 1.140 748 Y CB 1.600 40.146 38.460 0.144 0.000 1.173 748 Y HN 0.377 nan 8.280 nan 0.000 0.486 749 V N 3.642 123.741 119.914 0.308 0.000 2.498 749 V HA 0.304 4.424 4.120 0.000 0.000 0.279 749 V C 0.277 176.473 176.094 0.169 0.000 1.048 749 V CA -0.498 61.931 62.300 0.215 0.000 0.967 749 V CB 0.961 32.880 31.823 0.160 0.000 0.988 749 V HN 0.901 nan 8.190 nan 0.000 0.473 750 T N 0.783 115.420 114.554 0.138 0.000 2.930 750 T HA 0.618 4.968 4.350 0.000 0.000 0.290 750 T C -0.210 174.529 174.700 0.065 0.000 1.052 750 T CA -0.733 61.420 62.100 0.089 0.000 1.017 750 T CB 1.894 70.806 68.868 0.073 0.000 1.137 750 T HN 0.588 nan 8.240 nan 0.000 0.511 751 S N 1.974 117.699 115.700 0.042 0.000 2.395 751 S HA 0.406 4.876 4.470 0.000 0.000 0.207 751 S C 0.273 174.884 174.600 0.019 0.000 1.454 751 S CA -0.706 57.512 58.200 0.031 0.000 1.211 751 S CB -1.094 62.121 63.200 0.025 0.000 1.093 751 S HN 0.873 nan 8.310 nan 0.000 0.472 752 M N 2.502 122.114 119.600 0.020 0.000 2.620 752 M HA -0.217 4.263 4.480 0.000 0.000 0.208 752 M C 0.978 177.280 176.300 0.003 0.000 0.468 752 M CA 0.999 56.306 55.300 0.011 0.000 0.603 752 M CB -2.104 30.500 32.600 0.007 0.000 2.246 752 M HN 1.073 nan 8.290 nan 0.000 0.753 753 G N -0.386 108.417 108.800 0.004 0.000 2.254 753 G HA2 -0.234 3.727 3.960 0.000 0.000 0.225 753 G HA3 -0.234 3.727 3.960 0.000 0.000 0.225 753 G C 0.041 174.930 174.900 -0.018 0.000 1.003 753 G CA 0.365 45.459 45.100 -0.009 0.000 0.622 753 G HN 0.443 nan 8.290 nan 0.000 0.507 754 K N 0.516 120.909 120.400 -0.012 0.000 2.205 754 K HA 0.538 4.858 4.320 0.000 0.000 0.279 754 K C -0.027 176.568 176.600 -0.008 0.000 1.027 754 K CA -0.830 55.445 56.287 -0.020 0.000 0.932 754 K CB 1.842 34.332 32.500 -0.017 0.000 1.032 754 K HN 0.175 nan 8.250 nan 0.000 0.466 755 L N 4.367 125.573 121.223 -0.028 0.000 2.462 755 L HA -0.013 4.327 4.340 0.000 0.000 0.272 755 L C 0.337 177.213 176.870 0.009 0.000 1.166 755 L CA 0.665 55.496 54.840 -0.016 0.000 0.880 755 L CB 0.925 42.939 42.059 -0.076 0.000 1.142 755 L HN 0.547 nan 8.230 nan 0.000 0.473 756 V N 4.121 124.063 119.914 0.048 0.000 3.455 756 V HA 0.609 4.729 4.120 0.000 0.000 0.250 756 V C 0.854 176.989 176.094 0.068 0.000 1.230 756 V CA 0.626 62.956 62.300 0.050 0.000 1.105 756 V CB 0.179 32.035 31.823 0.055 0.000 0.850 756 V HN 1.017 nan 8.190 nan 0.000 0.461 757 G N -0.673 108.192 108.800 0.108 0.000 2.328 757 G HA2 0.461 4.421 3.960 0.000 0.000 0.295 757 G HA3 0.461 4.421 3.960 0.000 0.000 0.295 757 G C -1.952 173.073 174.900 0.208 0.000 1.413 757 G CA -0.234 44.943 45.100 0.127 0.000 0.817 757 G HN -0.031 nan 8.290 nan 0.000 0.546 758 V N -0.622 119.409 119.914 0.195 0.000 2.667 758 V HA 0.820 4.940 4.120 0.000 0.000 0.308 758 V C -0.085 176.093 176.094 0.141 0.000 1.048 758 V CA -0.806 61.627 62.300 0.221 0.000 0.928 758 V CB 1.662 33.612 31.823 0.212 0.000 1.004 758 V HN 0.826 nan 8.190 nan 0.000 0.444 759 V N 1.735 121.739 119.914 0.150 0.000 2.709 759 V HA 0.887 5.007 4.120 0.000 0.000 0.308 759 V C 0.069 176.253 176.094 0.149 0.000 1.062 759 V CA -0.593 61.775 62.300 0.113 0.000 0.901 759 V CB 1.654 33.545 31.823 0.113 0.000 1.003 759 V HN 1.095 nan 8.190 nan 0.000 0.425 760 A N 2.594 125.445 122.820 0.051 0.000 2.340 760 A HA 0.757 5.077 4.320 0.000 0.000 0.331 760 A C 0.527 178.084 177.584 -0.044 0.000 1.140 760 A CA -0.534 51.552 52.037 0.081 0.000 0.801 760 A CB 1.359 20.380 19.000 0.035 0.000 1.234 760 A HN 0.897 nan 8.150 nan 0.000 0.469 761 L N 2.446 123.697 121.223 0.046 0.000 2.043 761 L HA -0.150 4.190 4.340 0.000 0.000 0.212 761 L C 2.494 179.298 176.870 -0.111 0.000 1.075 761 L CA 3.130 57.908 54.840 -0.104 0.000 0.752 761 L CB -0.949 41.194 42.059 0.139 0.000 0.891 761 L HN 0.841 nan 8.230 nan 0.000 0.432 762 A N -0.445 122.350 122.820 -0.043 0.000 1.849 762 A HA -0.316 4.004 4.320 0.000 0.000 0.217 762 A C 2.120 179.653 177.584 -0.085 0.000 1.202 762 A CA 2.195 54.202 52.037 -0.050 0.000 0.629 762 A CB -0.960 18.026 19.000 -0.024 0.000 0.834 762 A HN 0.622 nan 8.150 nan 0.000 0.447 763 E N -0.328 119.823 120.200 -0.081 0.000 2.114 763 E HA -0.221 4.129 4.350 0.000 0.000 0.199 763 E C 1.909 178.427 176.600 -0.137 0.000 1.008 763 E CA 1.545 57.892 56.400 -0.089 0.000 0.810 763 E CB -0.412 29.246 29.700 -0.069 0.000 0.739 763 E HN 0.734 nan 8.360 nan 0.000 0.456 764 I N 0.923 121.367 120.570 -0.209 0.000 2.179 764 I HA -0.314 3.856 4.170 0.000 0.000 0.242 764 I C 2.506 178.459 176.117 -0.274 0.000 1.088 764 I CA 1.349 62.484 61.300 -0.275 0.000 1.357 764 I CB -0.408 37.327 38.000 -0.441 0.000 1.051 764 I HN 0.148 nan 8.210 nan 0.000 0.409 765 Q N 0.840 120.481 119.800 -0.264 0.000 2.050 765 Q HA -0.202 4.138 4.340 0.000 0.000 0.202 765 Q C 2.498 178.393 176.000 -0.175 0.000 0.980 765 Q CA 1.885 57.533 55.803 -0.258 0.000 0.840 765 Q CB -0.379 28.256 28.738 -0.172 0.000 0.898 765 Q HN 0.573 nan 8.270 nan 0.000 0.424 766 A N 1.328 124.072 122.820 -0.127 0.000 1.883 766 A HA -0.208 4.112 4.320 0.000 0.000 0.217 766 A C 2.354 179.882 177.584 -0.092 0.000 1.186 766 A CA 1.847 53.829 52.037 -0.091 0.000 0.624 766 A CB -1.026 17.931 19.000 -0.070 0.000 0.822 766 A HN 0.425 nan 8.150 nan 0.000 0.444 767 A N -0.563 122.194 122.820 -0.106 0.000 1.908 767 A HA -0.105 4.215 4.320 0.000 0.000 0.218 767 A C 2.105 179.630 177.584 -0.098 0.000 1.181 767 A CA 1.572 53.553 52.037 -0.093 0.000 0.627 767 A CB -0.554 18.387 19.000 -0.098 0.000 0.818 767 A HN 0.520 nan 8.150 nan 0.000 0.445 768 I N -0.972 119.516 120.570 -0.136 0.000 3.001 768 I HA -0.158 4.012 4.170 0.000 0.000 0.268 768 I C 1.848 177.905 176.117 -0.101 0.000 1.267 768 I CA 1.094 62.313 61.300 -0.136 0.000 1.472 768 I CB -0.032 37.834 38.000 -0.224 0.000 1.089 768 I HN 0.462 nan 8.210 nan 0.000 0.468 769 E N -0.627 119.519 120.200 -0.090 0.000 2.399 769 E HA 0.156 4.506 4.350 0.000 0.000 0.205 769 E C 1.049 177.620 176.600 -0.049 0.000 0.906 769 E CA 0.066 56.428 56.400 -0.065 0.000 0.998 769 E CB 0.267 29.929 29.700 -0.064 0.000 1.002 769 E HN 0.395 nan 8.360 nan 0.000 0.501 770 G N 0.000 108.770 108.800 -0.051 0.000 5.446 770 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 770 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 770 G CA 0.000 45.077 45.100 -0.039 0.000 0.502 770 G HN 0.000 nan 8.290 nan 0.000 0.925