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 3etb_1_M DATA FIRST_RESID 592 DATA SEQUENCE RDKRFHYDRN NIAVGADESV VKEAHREVIN SSTEGLLLNI DKDIRKILSG DATA SEQUENCE YIVEIEDTEG LKEVINDRYD MLNISSLRQD GKTFIDFKKY NDKLPLYISN DATA SEQUENCE PNYKVNVYAV TKENTIINPS ENGDTSTNGI KKILIFSKKG YEIG 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 592 R HA 0.000 nan 4.340 nan 0.000 0.208 592 R C 0.000 176.605 176.300 0.509 0.000 0.893 592 R CA 0.000 56.389 56.100 0.481 0.000 0.921 592 R CB 0.000 30.429 30.300 0.216 0.000 0.687 593 D N -2.347 118.259 120.400 0.343 0.000 2.714 593 D HA 0.275 4.915 4.640 -0.000 0.000 0.136 593 D C 1.727 178.179 176.300 0.252 0.000 1.483 593 D CA 1.178 55.413 54.000 0.390 0.000 1.530 593 D CB 0.389 41.327 40.800 0.229 0.000 1.795 593 D HN 0.331 nan 8.370 nan 0.000 0.226 594 K N 0.170 120.626 120.400 0.092 0.000 2.574 594 K HA 0.186 4.506 4.320 -0.000 0.000 0.193 594 K C 1.763 178.308 176.600 -0.093 0.000 1.035 594 K CA 1.549 57.840 56.287 0.007 0.000 0.982 594 K CB -1.204 31.297 32.500 0.001 0.000 0.795 594 K HN 0.299 nan 8.250 nan 0.000 0.491 595 R N -0.494 119.881 120.500 -0.208 0.000 2.254 595 R HA 0.446 4.786 4.340 -0.000 0.000 0.193 595 R C 0.474 176.534 176.300 -0.400 0.000 0.929 595 R CA 0.397 56.279 56.100 -0.363 0.000 1.038 595 R CB -0.173 29.796 30.300 -0.552 0.000 1.009 595 R HN 0.409 nan 8.270 nan 0.000 0.512 596 F N 0.572 120.490 119.950 -0.055 0.000 2.403 596 F HA 0.470 4.997 4.527 -0.000 0.000 0.326 596 F C 0.726 176.299 175.800 -0.379 0.000 1.081 596 F CA -1.300 56.600 58.000 -0.167 0.000 1.041 596 F CB 1.367 40.255 39.000 -0.187 0.000 1.234 596 F HN 0.173 nan 8.300 nan 0.000 0.503 597 H N 1.361 120.267 119.070 -0.273 0.000 2.476 597 H HA 0.348 4.904 4.556 -0.000 0.000 0.328 597 H C -1.181 173.978 175.328 -0.281 0.000 1.073 597 H CA -0.822 55.047 56.048 -0.298 0.000 1.229 597 H CB 1.029 30.735 29.762 -0.093 0.000 1.432 597 H HN 0.433 nan 8.280 nan 0.000 0.477 598 Y N 1.075 121.484 120.300 0.181 0.000 2.568 598 Y HA 0.105 4.655 4.550 -0.000 0.000 0.327 598 Y C 0.652 176.597 175.900 0.075 0.000 1.163 598 Y CA -1.331 56.832 58.100 0.105 0.000 1.219 598 Y CB 0.677 39.183 38.460 0.076 0.000 1.308 598 Y HN 0.685 nan 8.280 nan 0.000 0.503 599 D N -0.775 119.764 120.400 0.231 0.000 2.496 599 D HA 0.217 4.856 4.640 -0.000 0.000 0.283 599 D C 1.246 177.609 176.300 0.106 0.000 1.214 599 D CA -0.505 53.572 54.000 0.129 0.000 1.089 599 D CB 0.269 41.123 40.800 0.090 0.000 1.141 599 D HN 0.451 nan 8.370 nan 0.000 0.580 600 R N -0.486 120.054 120.500 0.067 0.000 2.091 600 R HA -0.105 4.235 4.340 -0.000 0.000 0.238 600 R C 1.534 177.858 176.300 0.041 0.000 1.136 600 R CA 1.564 57.694 56.100 0.049 0.000 0.959 600 R CB -0.351 29.969 30.300 0.033 0.000 0.856 600 R HN 0.479 nan 8.270 nan 0.000 0.437 601 N N 0.118 118.836 118.700 0.031 0.000 2.457 601 N HA -0.048 4.692 4.740 -0.000 0.000 0.180 601 N C -0.321 175.182 175.510 -0.013 0.000 1.050 601 N CA 0.538 53.593 53.050 0.007 0.000 0.906 601 N CB 0.195 38.680 38.487 -0.002 0.000 0.968 601 N HN 0.307 nan 8.380 nan 0.000 0.445 602 N N -0.226 118.486 118.700 0.019 0.000 2.999 602 N HA -0.119 4.621 4.740 -0.000 0.000 0.242 602 N C -0.237 175.148 175.510 -0.208 0.000 1.016 602 N CA 0.445 53.479 53.050 -0.026 0.000 0.894 602 N CB -1.515 36.907 38.487 -0.110 0.000 1.113 602 N HN 0.249 nan 8.380 nan 0.000 0.555 603 I N 1.119 121.651 120.570 -0.065 0.000 3.378 603 I HA 0.275 4.445 4.170 -0.000 0.000 0.284 603 I C 1.466 177.648 176.117 0.108 0.000 1.157 603 I CA -0.110 61.140 61.300 -0.083 0.000 1.193 603 I CB 0.318 38.303 38.000 -0.024 0.000 1.461 603 I HN 0.161 nan 8.210 nan 0.000 0.674 604 A N 1.415 124.297 122.820 0.104 0.000 2.286 604 A HA 0.537 4.857 4.320 -0.000 0.000 0.286 604 A C 0.280 177.935 177.584 0.119 0.000 1.097 604 A CA -0.176 52.016 52.037 0.258 0.000 0.821 604 A CB 1.045 19.997 19.000 -0.079 0.000 1.076 604 A HN 0.736 nan 8.150 nan 0.000 0.490 605 V N -2.580 117.400 119.914 0.109 0.000 3.623 605 V HA 0.636 4.756 4.120 -0.000 0.000 0.283 605 V C 0.349 176.455 176.094 0.020 0.000 1.643 605 V CA 0.453 62.787 62.300 0.055 0.000 1.121 605 V CB -0.247 31.619 31.823 0.071 0.000 0.933 605 V HN 2.303 nan 8.190 nan 0.000 0.420 606 G N -0.279 108.538 108.800 0.028 0.000 2.343 606 G HA2 0.678 4.638 3.960 -0.000 0.000 0.298 606 G HA3 0.678 4.638 3.960 -0.000 0.000 0.298 606 G C -0.692 174.147 174.900 -0.102 0.000 1.644 606 G CA 0.304 45.380 45.100 -0.040 0.000 0.958 606 G HN 1.186 nan 8.290 nan 0.000 0.702 607 A N 0.672 123.469 122.820 -0.039 0.000 2.624 607 A HA 0.898 5.218 4.320 -0.000 0.000 0.267 607 A C -0.119 177.266 177.584 -0.331 0.000 1.282 607 A CA -0.637 51.339 52.037 -0.101 0.000 0.934 607 A CB 0.699 19.697 19.000 -0.004 0.000 1.510 607 A HN 0.633 nan 8.150 nan 0.000 0.477 608 D N 0.027 120.363 120.400 -0.106 0.000 2.304 608 D HA 0.163 4.803 4.640 -0.000 0.000 0.247 608 D C 0.659 176.927 176.300 -0.053 0.000 1.089 608 D CA -0.058 53.931 54.000 -0.018 0.000 0.910 608 D CB 1.259 42.084 40.800 0.041 0.000 1.199 608 D HN 0.615 nan 8.370 nan 0.000 0.426 609 E N 0.833 121.008 120.200 -0.042 0.000 2.068 609 E HA -0.202 4.148 4.350 -0.000 0.000 0.207 609 E C 1.756 178.339 176.600 -0.028 0.000 1.032 609 E CA 1.541 57.916 56.400 -0.040 0.000 0.839 609 E CB 0.042 29.720 29.700 -0.038 0.000 0.758 609 E HN 0.318 nan 8.360 nan 0.000 0.457 610 S N 0.031 115.717 115.700 -0.024 0.000 2.461 610 S HA -0.152 4.318 4.470 -0.000 0.000 0.246 610 S C 1.910 176.502 174.600 -0.013 0.000 1.007 610 S CA 0.893 59.082 58.200 -0.017 0.000 0.976 610 S CB -0.099 63.090 63.200 -0.019 0.000 0.763 610 S HN 0.083 nan 8.310 nan 0.000 0.508 611 V N 0.425 120.324 119.914 -0.025 0.000 2.599 611 V HA -0.017 4.103 4.120 -0.000 0.000 0.245 611 V C 2.205 178.323 176.094 0.040 0.000 1.046 611 V CA 0.889 63.171 62.300 -0.029 0.000 1.065 611 V CB -0.451 31.306 31.823 -0.110 0.000 0.703 611 V HN 0.356 nan 8.190 nan 0.000 0.464 612 V N 0.076 120.024 119.914 0.056 0.000 2.379 612 V HA -0.219 3.901 4.120 -0.000 0.000 0.245 612 V C 2.411 178.617 176.094 0.188 0.000 1.044 612 V CA 1.818 64.200 62.300 0.136 0.000 1.036 612 V CB -0.714 31.144 31.823 0.058 0.000 0.664 612 V HN 0.508 nan 8.190 nan 0.000 0.453 613 K N 0.035 120.483 120.400 0.080 0.000 2.103 613 K HA -0.256 4.064 4.320 -0.000 0.000 0.207 613 K C 2.166 178.840 176.600 0.124 0.000 1.048 613 K CA 1.730 58.062 56.287 0.077 0.000 0.930 613 K CB -0.190 32.319 32.500 0.016 0.000 0.716 613 K HN 0.301 nan 8.250 nan 0.000 0.444 614 E N 0.682 120.939 120.200 0.095 0.000 2.268 614 E HA -0.088 4.262 4.350 -0.000 0.000 0.195 614 E C 1.506 178.159 176.600 0.089 0.000 0.995 614 E CA 1.060 57.505 56.400 0.076 0.000 0.836 614 E CB 0.006 29.730 29.700 0.040 0.000 0.763 614 E HN 0.322 nan 8.360 nan 0.000 0.491 615 A N -0.505 122.393 122.820 0.130 0.000 1.861 615 A HA -0.055 4.265 4.320 -0.000 0.000 0.212 615 A C 1.472 179.045 177.584 -0.020 0.000 1.199 615 A CA 1.136 53.195 52.037 0.036 0.000 0.613 615 A CB -0.665 18.325 19.000 -0.017 0.000 0.846 615 A HN 0.334 nan 8.150 nan 0.000 0.446 616 H N -0.664 118.455 119.070 0.082 0.000 2.553 616 H HA 0.097 4.653 4.556 -0.000 0.000 0.269 616 H C 1.712 177.087 175.328 0.079 0.000 1.011 616 H CA 0.849 56.949 56.048 0.086 0.000 1.150 616 H CB -0.148 29.693 29.762 0.132 0.000 1.339 616 H HN 0.491 nan 8.280 nan 0.000 0.604 617 R N 1.641 122.238 120.500 0.162 0.000 2.139 617 R HA -0.127 4.213 4.340 -0.000 0.000 0.243 617 R C 0.351 176.705 176.300 0.090 0.000 1.145 617 R CA 1.215 57.383 56.100 0.114 0.000 0.976 617 R CB 0.058 30.405 30.300 0.078 0.000 0.866 617 R HN 0.432 nan 8.270 nan 0.000 0.449 618 E N 0.140 120.378 120.200 0.063 0.000 2.092 618 E HA 0.238 4.588 4.350 -0.000 0.000 0.271 618 E C -1.407 175.210 176.600 0.028 0.000 0.919 618 E CA -0.629 55.796 56.400 0.042 0.000 0.760 618 E CB 1.239 30.952 29.700 0.021 0.000 1.106 618 E HN 0.009 nan 8.360 nan 0.000 0.408 619 V N 7.088 127.022 119.914 0.034 0.000 2.364 619 V HA 0.118 4.238 4.120 -0.000 0.000 0.272 619 V C 1.066 177.153 176.094 -0.012 0.000 1.036 619 V CA -0.487 61.808 62.300 -0.007 0.000 0.880 619 V CB 1.200 33.015 31.823 -0.012 0.000 0.991 619 V HN 0.829 nan 8.190 nan 0.000 0.460 620 I N 3.177 123.730 120.570 -0.029 0.000 3.226 620 I HA 0.152 4.322 4.170 -0.000 0.000 0.277 620 I C 0.857 176.963 176.117 -0.019 0.000 1.243 620 I CA 0.920 62.209 61.300 -0.018 0.000 1.459 620 I CB -0.574 37.414 38.000 -0.020 0.000 1.093 620 I HN 0.749 nan 8.210 nan 0.000 0.453 621 N N 0.853 119.529 118.700 -0.039 0.000 3.134 621 N HA 0.014 4.753 4.740 -0.000 0.000 0.235 621 N C -1.461 174.006 175.510 -0.071 0.000 1.092 621 N CA 0.046 53.079 53.050 -0.029 0.000 1.038 621 N CB 1.691 40.172 38.487 -0.010 0.000 1.684 621 N HN -0.033 nan 8.380 nan 0.000 0.551 622 S N 1.041 116.718 115.700 -0.037 0.000 2.575 622 S HA 0.844 5.314 4.470 -0.000 0.000 0.278 622 S C -0.674 173.971 174.600 0.075 0.000 1.139 622 S CA -0.394 57.778 58.200 -0.047 0.000 0.954 622 S CB 1.442 64.594 63.200 -0.080 0.000 1.054 622 S HN 0.818 nan 8.310 nan 0.000 0.483 623 S N 0.368 116.142 115.700 0.124 0.000 2.705 623 S HA 0.594 5.064 4.470 -0.000 0.000 0.280 623 S C 0.572 175.355 174.600 0.306 0.000 1.174 623 S CA -0.197 58.108 58.200 0.175 0.000 0.823 623 S CB 0.586 63.861 63.200 0.125 0.000 1.162 623 S HN 1.265 nan 8.310 nan 0.000 0.487 624 T N -1.730 112.979 114.554 0.258 0.000 3.308 624 T HA 0.219 4.569 4.350 -0.000 0.000 0.255 624 T C 0.558 175.489 174.700 0.386 0.000 1.162 624 T CA 0.750 63.030 62.100 0.299 0.000 1.031 624 T CB -0.661 68.321 68.868 0.190 0.000 0.973 624 T HN 0.701 nan 8.240 nan 0.000 0.544 625 E N 0.078 120.483 120.200 0.342 0.000 2.485 625 E HA 0.443 4.793 4.350 -0.000 0.000 0.213 625 E C 0.850 177.411 176.600 -0.065 0.000 0.923 625 E CA -0.183 56.363 56.400 0.243 0.000 1.054 625 E CB 1.138 30.953 29.700 0.191 0.000 1.077 625 E HN 0.597 nan 8.360 nan 0.000 0.509 626 G N 0.722 109.218 108.800 -0.506 0.000 2.352 626 G HA2 0.130 4.090 3.960 -0.000 0.000 0.305 626 G HA3 0.130 4.090 3.960 -0.000 0.000 0.305 626 G C -0.754 173.543 174.900 -1.004 0.000 1.537 626 G CA -0.990 43.107 45.100 -1.671 0.000 0.959 626 G HN -0.044 nan 8.290 nan 0.000 0.668 627 L N -0.605 119.943 121.223 -1.125 0.000 2.603 627 L HA 0.647 4.987 4.340 -0.000 0.000 0.173 627 L C 1.253 177.934 176.870 -0.316 0.000 1.087 627 L CA -0.195 54.290 54.840 -0.592 0.000 1.011 627 L CB 0.275 41.994 42.059 -0.566 0.000 1.695 627 L HN 0.818 nan 8.230 nan 0.000 0.494 628 L N -0.624 120.485 121.223 -0.190 0.000 4.931 628 L HA 0.175 4.515 4.340 -0.000 0.000 0.503 628 L C -0.109 176.727 176.870 -0.057 0.000 0.912 628 L CA 0.083 54.920 54.840 -0.005 0.000 1.950 628 L CB -0.518 41.591 42.059 0.083 0.000 1.595 628 L HN 0.372 nan 8.230 nan 0.000 0.561 629 L N -1.479 119.677 121.223 -0.111 0.000 2.347 629 L HA 0.210 4.550 4.340 -0.000 0.000 0.249 629 L C 0.566 177.397 176.870 -0.064 0.000 1.260 629 L CA 0.412 55.205 54.840 -0.078 0.000 0.815 629 L CB -0.085 41.935 42.059 -0.066 0.000 1.096 629 L HN 0.313 nan 8.230 nan 0.000 0.604 630 N N 0.621 119.286 118.700 -0.058 0.000 2.621 630 N HA 0.442 5.182 4.740 -0.000 0.000 0.237 630 N C -1.136 174.322 175.510 -0.087 0.000 0.997 630 N CA -0.347 52.670 53.050 -0.055 0.000 0.918 630 N CB 0.558 39.025 38.487 -0.032 0.000 1.122 630 N HN 0.528 nan 8.380 nan 0.000 0.510 631 I N 1.334 121.839 120.570 -0.108 0.000 2.353 631 I HA 0.122 4.292 4.170 -0.000 0.000 0.293 631 I C 0.491 176.570 176.117 -0.063 0.000 0.992 631 I CA -0.845 60.367 61.300 -0.148 0.000 1.268 631 I CB 1.237 39.134 38.000 -0.172 0.000 1.387 631 I HN 0.359 nan 8.210 nan 0.000 0.478 632 D N 4.906 125.279 120.400 -0.045 0.000 2.345 632 D HA 0.055 4.695 4.640 -0.000 0.000 0.247 632 D C 1.243 177.554 176.300 0.019 0.000 1.108 632 D CA -0.368 53.632 54.000 0.001 0.000 0.894 632 D CB 1.125 41.939 40.800 0.024 0.000 1.203 632 D HN 0.558 nan 8.370 nan 0.000 0.430 633 K N 1.954 122.365 120.400 0.019 0.000 2.211 633 K HA -0.210 4.110 4.320 -0.000 0.000 0.204 633 K C 0.753 177.363 176.600 0.016 0.000 1.047 633 K CA 1.519 57.816 56.287 0.016 0.000 0.935 633 K CB -0.087 32.419 32.500 0.010 0.000 0.728 633 K HN 0.355 nan 8.250 nan 0.000 0.452 634 D N 0.815 121.240 120.400 0.041 0.000 2.144 634 D HA -0.087 4.553 4.640 -0.000 0.000 0.199 634 D C 1.785 178.100 176.300 0.026 0.000 0.984 634 D CA 1.005 55.031 54.000 0.044 0.000 0.834 634 D CB 0.111 41.005 40.800 0.158 0.000 0.955 634 D HN 0.157 nan 8.370 nan 0.000 0.465 635 I N -0.070 120.560 120.570 0.100 0.000 2.429 635 I HA -0.015 4.155 4.170 -0.000 0.000 0.247 635 I C 2.200 178.361 176.117 0.074 0.000 1.099 635 I CA 0.467 61.843 61.300 0.127 0.000 1.422 635 I CB -0.729 37.368 38.000 0.161 0.000 1.112 635 I HN -0.100 nan 8.210 nan 0.000 0.430 636 R N 1.760 122.297 120.500 0.061 0.000 2.228 636 R HA -0.256 4.084 4.340 -0.000 0.000 0.259 636 R C 2.113 178.441 176.300 0.048 0.000 1.183 636 R CA 1.834 57.975 56.100 0.068 0.000 1.002 636 R CB -0.472 29.855 30.300 0.046 0.000 0.879 636 R HN 0.359 nan 8.270 nan 0.000 0.467 637 K N 0.164 120.569 120.400 0.008 0.000 2.007 637 K HA -0.069 4.251 4.320 -0.000 0.000 0.206 637 K C 1.955 178.542 176.600 -0.022 0.000 1.047 637 K CA 1.649 57.925 56.287 -0.019 0.000 0.937 637 K CB -0.232 32.230 32.500 -0.064 0.000 0.718 637 K HN 0.389 nan 8.250 nan 0.000 0.438 638 I N -0.083 120.464 120.570 -0.038 0.000 2.614 638 I HA -0.030 4.140 4.170 -0.000 0.000 0.258 638 I C 0.279 176.391 176.117 -0.007 0.000 1.189 638 I CA 0.388 61.673 61.300 -0.025 0.000 1.462 638 I CB -0.348 37.639 38.000 -0.020 0.000 1.092 638 I HN -0.036 nan 8.210 nan 0.000 0.442 639 L N 2.081 123.307 121.223 0.004 0.000 2.349 639 L HA 0.166 4.506 4.340 -0.000 0.000 0.275 639 L C 1.483 178.340 176.870 -0.021 0.000 1.115 639 L CA -0.114 54.704 54.840 -0.037 0.000 0.820 639 L CB 1.503 43.527 42.059 -0.058 0.000 1.135 639 L HN 0.274 nan 8.230 nan 0.000 0.445 640 S N 0.432 116.103 115.700 -0.047 0.000 2.497 640 S HA 0.408 4.878 4.470 -0.000 0.000 0.221 640 S C 0.624 175.232 174.600 0.013 0.000 1.037 640 S CA 0.202 58.399 58.200 -0.005 0.000 0.920 640 S CB 0.704 63.903 63.200 -0.003 0.000 0.800 640 S HN 0.876 nan 8.310 nan 0.000 0.505 641 G N -0.722 108.039 108.800 -0.065 0.000 2.340 641 G HA2 0.503 4.463 3.960 -0.000 0.000 0.299 641 G HA3 0.503 4.463 3.960 -0.000 0.000 0.299 641 G C -2.136 172.653 174.900 -0.183 0.000 1.291 641 G CA -0.960 44.159 45.100 0.032 0.000 0.841 641 G HN 0.199 nan 8.290 nan 0.000 0.500 642 Y N -1.219 119.127 120.300 0.076 0.000 2.602 642 Y HA 0.776 5.326 4.550 -0.000 0.000 0.342 642 Y C 0.234 176.188 175.900 0.090 0.000 1.029 642 Y CA -0.993 57.164 58.100 0.095 0.000 1.080 642 Y CB 2.632 41.158 38.460 0.110 0.000 1.284 642 Y HN 0.365 nan 8.280 nan 0.000 0.485 643 I N 2.310 123.030 120.570 0.250 0.000 2.447 643 I HA 0.366 4.536 4.170 -0.000 0.000 0.287 643 I C -1.286 174.910 176.117 0.131 0.000 1.023 643 I CA -0.842 60.526 61.300 0.113 0.000 1.083 643 I CB 1.660 39.637 38.000 -0.038 0.000 1.245 643 I HN 0.217 nan 8.210 nan 0.000 0.434 644 V N 6.526 126.496 119.914 0.094 0.000 2.472 644 V HA 0.450 4.570 4.120 -0.000 0.000 0.290 644 V C -0.134 175.925 176.094 -0.059 0.000 1.037 644 V CA -0.336 61.992 62.300 0.047 0.000 0.908 644 V CB 1.731 33.564 31.823 0.017 0.000 0.985 644 V HN 0.872 nan 8.190 nan 0.000 0.454 645 E N 4.765 124.919 120.200 -0.078 0.000 2.390 645 E HA 0.640 4.990 4.350 -0.000 0.000 0.277 645 E C -1.661 174.880 176.600 -0.098 0.000 0.939 645 E CA -0.955 55.381 56.400 -0.107 0.000 0.769 645 E CB 2.460 32.066 29.700 -0.156 0.000 1.251 645 E HN 0.485 nan 8.360 nan 0.000 0.450 646 I N 1.894 122.402 120.570 -0.104 0.000 2.354 646 I HA 0.231 4.401 4.170 -0.000 0.000 0.286 646 I C -0.292 175.734 176.117 -0.150 0.000 1.007 646 I CA -0.594 60.642 61.300 -0.105 0.000 1.167 646 I CB 1.481 39.433 38.000 -0.080 0.000 1.320 646 I HN 0.600 nan 8.210 nan 0.000 0.458 647 E N 6.406 126.518 120.200 -0.146 0.000 2.146 647 E HA 0.182 4.532 4.350 -0.000 0.000 0.282 647 E C -0.943 175.472 176.600 -0.308 0.000 0.989 647 E CA -0.760 55.532 56.400 -0.181 0.000 0.799 647 E CB 1.025 30.665 29.700 -0.100 0.000 1.088 647 E HN 0.621 nan 8.360 nan 0.000 0.397 648 D N 2.405 122.518 120.400 -0.477 0.000 2.344 648 D HA -0.029 4.611 4.640 -0.000 0.000 0.244 648 D C 1.399 177.532 176.300 -0.278 0.000 1.134 648 D CA -0.081 53.437 54.000 -0.803 0.000 0.930 648 D CB 1.095 41.388 40.800 -0.845 0.000 1.175 648 D HN 0.471 nan 8.370 nan 0.000 0.437 649 T N -0.526 114.001 114.554 -0.044 0.000 2.620 649 T HA -0.352 3.998 4.350 -0.000 0.000 0.267 649 T C 1.284 175.987 174.700 0.005 0.000 1.044 649 T CA 1.861 64.004 62.100 0.071 0.000 1.161 649 T CB -0.738 68.227 68.868 0.161 0.000 0.862 649 T HN 0.514 nan 8.240 nan 0.000 0.438 650 E N 1.760 121.952 120.200 -0.012 0.000 2.007 650 E HA 0.204 4.554 4.350 -0.000 0.000 0.203 650 E C 2.019 178.597 176.600 -0.038 0.000 1.020 650 E CA 1.738 58.126 56.400 -0.020 0.000 0.845 650 E CB -0.663 29.022 29.700 -0.025 0.000 0.779 650 E HN 0.740 nan 8.360 nan 0.000 0.466 651 G N -1.102 107.657 108.800 -0.068 0.000 4.719 651 G HA2 0.018 3.978 3.960 -0.000 0.000 0.220 651 G HA3 0.018 3.978 3.960 -0.000 0.000 0.220 651 G C -0.486 174.366 174.900 -0.081 0.000 0.663 651 G CA -0.638 44.423 45.100 -0.065 0.000 0.969 651 G HN 0.104 nan 8.290 nan 0.000 0.716 652 L N 1.639 122.796 121.223 -0.109 0.000 2.305 652 L HA 0.600 4.940 4.340 -0.000 0.000 0.281 652 L C -0.304 176.483 176.870 -0.140 0.000 1.085 652 L CA -0.426 54.349 54.840 -0.109 0.000 0.813 652 L CB 0.989 42.986 42.059 -0.103 0.000 1.157 652 L HN -0.026 nan 8.230 nan 0.000 0.436 653 K N 4.437 124.771 120.400 -0.111 0.000 2.292 653 K HA 0.340 4.660 4.320 -0.000 0.000 0.257 653 K C -1.034 175.502 176.600 -0.106 0.000 0.940 653 K CA -0.561 55.656 56.287 -0.117 0.000 0.811 653 K CB 2.142 34.582 32.500 -0.100 0.000 1.120 653 K HN 0.454 nan 8.250 nan 0.000 0.428 654 E N 3.151 123.285 120.200 -0.109 0.000 2.158 654 E HA 0.216 4.566 4.350 -0.000 0.000 0.271 654 E C -1.114 175.434 176.600 -0.086 0.000 0.911 654 E CA -0.794 55.556 56.400 -0.083 0.000 0.767 654 E CB 1.304 30.966 29.700 -0.064 0.000 1.120 654 E HN 0.226 nan 8.360 nan 0.000 0.405 655 V N 6.930 126.795 119.914 -0.082 0.000 2.406 655 V HA 0.052 4.172 4.120 -0.000 0.000 0.272 655 V C 1.460 177.524 176.094 -0.050 0.000 1.043 655 V CA -0.533 61.715 62.300 -0.087 0.000 0.915 655 V CB 0.744 32.508 31.823 -0.099 0.000 0.988 655 V HN 0.809 nan 8.190 nan 0.000 0.466 656 I N 4.294 124.841 120.570 -0.038 0.000 2.072 656 I HA -0.130 4.039 4.170 -0.000 0.000 0.235 656 I C 1.768 177.898 176.117 0.020 0.000 1.058 656 I CA 1.521 62.822 61.300 0.001 0.000 1.320 656 I CB -0.860 37.146 38.000 0.010 0.000 1.047 656 I HN 0.862 nan 8.210 nan 0.000 0.397 657 N N 1.902 120.620 118.700 0.030 0.000 2.843 657 N HA -0.088 4.651 4.740 -0.000 0.000 0.284 657 N C -0.012 175.459 175.510 -0.065 0.000 1.274 657 N CA -0.031 53.021 53.050 0.004 0.000 1.045 657 N CB -0.597 37.925 38.487 0.059 0.000 1.370 657 N HN 0.197 nan 8.380 nan 0.000 0.525 658 D N 1.384 121.753 120.400 -0.053 0.000 2.483 658 D HA -0.015 4.625 4.640 -0.000 0.000 0.261 658 D C -0.525 175.733 176.300 -0.069 0.000 1.318 658 D CA 0.434 54.398 54.000 -0.059 0.000 1.201 658 D CB -0.192 40.581 40.800 -0.046 0.000 1.127 658 D HN 0.350 nan 8.370 nan 0.000 0.519 659 R N 1.578 122.021 120.500 -0.095 0.000 2.561 659 R HA 0.075 4.415 4.340 -0.000 0.000 0.266 659 R C 0.221 176.458 176.300 -0.104 0.000 1.091 659 R CA -0.827 55.207 56.100 -0.110 0.000 0.927 659 R CB 0.226 30.390 30.300 -0.227 0.000 1.240 659 R HN 0.181 nan 8.270 nan 0.000 0.449 660 Y N 1.981 122.231 120.300 -0.083 0.000 2.651 660 Y HA 0.057 4.607 4.550 -0.000 0.000 0.296 660 Y C 0.376 176.237 175.900 -0.065 0.000 1.150 660 Y CA 1.809 59.871 58.100 -0.064 0.000 1.348 660 Y CB 0.197 38.629 38.460 -0.047 0.000 0.983 660 Y HN 0.603 nan 8.280 nan 0.000 0.555 661 D N -1.343 118.617 120.400 -0.733 0.000 2.525 661 D HA 0.068 4.708 4.640 -0.000 0.000 0.231 661 D C 1.067 177.117 176.300 -0.416 0.000 1.216 661 D CA 0.015 53.637 54.000 -0.630 0.000 0.813 661 D CB -0.518 39.749 40.800 -0.888 0.000 1.108 661 D HN 0.482 nan 8.370 nan 0.000 0.524 662 M N 0.667 119.978 119.600 -0.481 0.000 2.495 662 M HA 0.242 4.722 4.480 -0.000 0.000 0.237 662 M C 1.823 177.960 176.300 -0.272 0.000 1.131 662 M CA 0.091 54.925 55.300 -0.777 0.000 1.032 662 M CB 0.187 32.094 32.600 -1.155 0.000 1.513 662 M HN -0.076 nan 8.290 nan 0.000 0.488 663 L N 1.094 122.235 121.223 -0.137 0.000 2.211 663 L HA -0.236 4.104 4.340 -0.000 0.000 0.216 663 L C 1.220 178.160 176.870 0.116 0.000 1.092 663 L CA 0.838 55.679 54.840 0.003 0.000 0.767 663 L CB -0.802 41.252 42.059 -0.010 0.000 0.894 663 L HN 0.514 nan 8.230 nan 0.000 0.437 664 N N 1.066 119.852 118.700 0.144 0.000 2.645 664 N HA 0.107 4.847 4.740 -0.000 0.000 0.233 664 N C 0.201 175.857 175.510 0.242 0.000 1.058 664 N CA -0.226 52.943 53.050 0.199 0.000 0.942 664 N CB 0.852 39.425 38.487 0.143 0.000 1.210 664 N HN 0.389 nan 8.380 nan 0.000 0.512 665 I N -1.046 119.658 120.570 0.222 0.000 3.974 665 I HA 0.202 4.371 4.170 -0.000 0.000 0.334 665 I C 0.281 176.383 176.117 -0.024 0.000 1.437 665 I CA -0.658 60.709 61.300 0.111 0.000 1.113 665 I CB -0.116 37.964 38.000 0.135 0.000 1.063 665 I HN 0.244 nan 8.210 nan 0.000 0.400 666 S N 1.425 117.147 115.700 0.036 0.000 2.693 666 S HA 0.775 5.245 4.470 -0.000 0.000 0.276 666 S C 0.159 174.764 174.600 0.009 0.000 1.192 666 S CA -0.230 57.939 58.200 -0.053 0.000 0.994 666 S CB 1.441 64.679 63.200 0.064 0.000 1.012 666 S HN 0.450 nan 8.310 nan 0.000 0.550 667 S N 0.403 116.108 115.700 0.009 0.000 2.551 667 S HA 0.297 4.766 4.470 -0.000 0.000 0.325 667 S C -1.336 173.291 174.600 0.045 0.000 0.963 667 S CA -0.852 57.372 58.200 0.041 0.000 0.876 667 S CB 0.026 63.259 63.200 0.056 0.000 1.132 667 S HN 0.646 nan 8.310 nan 0.000 0.458 668 L N 3.217 124.459 121.223 0.032 0.000 2.397 668 L HA 0.537 4.877 4.340 -0.000 0.000 0.271 668 L C 0.881 177.758 176.870 0.011 0.000 1.148 668 L CA 0.437 55.289 54.840 0.021 0.000 0.825 668 L CB 0.410 42.479 42.059 0.017 0.000 1.117 668 L HN 0.805 nan 8.230 nan 0.000 0.456 669 R N 2.189 122.689 120.500 0.001 0.000 2.751 669 R HA 0.308 4.648 4.340 -0.000 0.000 0.217 669 R C 1.112 177.401 176.300 -0.018 0.000 1.436 669 R CA -0.559 55.532 56.100 -0.016 0.000 1.006 669 R CB 0.229 30.509 30.300 -0.033 0.000 2.065 669 R HN 0.607 nan 8.270 nan 0.000 0.525 670 Q N 0.942 120.726 119.800 -0.026 0.000 2.020 670 Q HA -0.130 4.210 4.340 -0.000 0.000 0.198 670 Q C 0.768 176.756 176.000 -0.020 0.000 0.974 670 Q CA 1.847 57.636 55.803 -0.023 0.000 0.829 670 Q CB -0.150 28.570 28.738 -0.029 0.000 0.894 670 Q HN 0.605 nan 8.270 nan 0.000 0.433 671 D N -0.363 120.023 120.400 -0.024 0.000 2.323 671 D HA 0.144 4.784 4.640 -0.000 0.000 0.239 671 D C 0.566 176.856 176.300 -0.017 0.000 1.129 671 D CA 0.460 54.448 54.000 -0.020 0.000 0.865 671 D CB -0.140 40.645 40.800 -0.025 0.000 0.913 671 D HN 0.323 nan 8.370 nan 0.000 0.517 672 G N 0.359 109.151 108.800 -0.014 0.000 2.305 672 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.287 672 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.287 672 G C -0.075 174.818 174.900 -0.011 0.000 1.036 672 G CA 0.100 45.194 45.100 -0.010 0.000 0.887 672 G HN 0.453 nan 8.290 nan 0.000 0.505 673 K N 0.321 120.713 120.400 -0.013 0.000 2.206 673 K HA 0.479 4.799 4.320 -0.000 0.000 0.264 673 K C 0.245 176.846 176.600 0.001 0.000 0.967 673 K CA -0.477 55.802 56.287 -0.013 0.000 0.844 673 K CB 1.226 33.715 32.500 -0.018 0.000 1.099 673 K HN 0.082 nan 8.250 nan 0.000 0.441 674 T N 3.086 117.633 114.554 -0.011 0.000 2.814 674 T HA 0.151 4.501 4.350 -0.000 0.000 0.297 674 T C -0.887 173.813 174.700 -0.001 0.000 0.956 674 T CA 0.048 62.138 62.100 -0.016 0.000 1.123 674 T CB -0.041 68.792 68.868 -0.058 0.000 0.902 674 T HN 0.288 nan 8.240 nan 0.000 0.528 675 F N 5.489 125.343 119.950 -0.160 0.000 2.382 675 F HA 0.527 5.054 4.527 -0.000 0.000 0.361 675 F C -0.541 175.105 175.800 -0.257 0.000 1.109 675 F CA -1.583 56.292 58.000 -0.208 0.000 1.031 675 F CB 0.305 39.203 39.000 -0.170 0.000 1.234 675 F HN 0.432 nan 8.300 nan 0.000 0.445 676 I N 4.963 124.998 120.570 -0.891 0.000 2.452 676 I HA 0.075 4.245 4.170 -0.000 0.000 0.287 676 I C -0.326 175.004 176.117 -1.312 0.000 1.079 676 I CA -0.053 60.721 61.300 -0.876 0.000 1.387 676 I CB 0.609 38.163 38.000 -0.744 0.000 1.404 676 I HN 0.492 nan 8.210 nan 0.000 0.522 677 D N 6.319 126.222 120.400 -0.830 0.000 2.428 677 D HA 0.213 4.852 4.640 -0.000 0.000 0.221 677 D C 0.636 176.798 176.300 -0.230 0.000 1.123 677 D CA -0.248 53.365 54.000 -0.646 0.000 0.869 677 D CB 0.541 41.208 40.800 -0.222 0.000 1.032 677 D HN 0.199 nan 8.370 nan 0.000 0.506 678 F N 2.438 122.278 119.950 -0.182 0.000 2.084 678 F HA -0.025 4.501 4.527 -0.000 0.000 0.296 678 F C 2.404 178.204 175.800 0.001 0.000 1.111 678 F CA 0.788 58.758 58.000 -0.049 0.000 1.224 678 F CB -0.722 38.269 39.000 -0.014 0.000 0.991 678 F HN 0.377 nan 8.300 nan 0.000 0.471 679 K N 0.955 121.485 120.400 0.217 0.000 2.293 679 K HA -0.275 4.045 4.320 -0.000 0.000 0.204 679 K C 2.176 178.815 176.600 0.066 0.000 1.045 679 K CA 1.511 57.881 56.287 0.137 0.000 0.933 679 K CB -0.149 32.425 32.500 0.122 0.000 0.736 679 K HN 0.221 nan 8.250 nan 0.000 0.463 680 K N -0.436 119.970 120.400 0.010 0.000 2.009 680 K HA -0.201 4.118 4.320 -0.000 0.000 0.210 680 K C 0.882 177.359 176.600 -0.204 0.000 1.049 680 K CA 1.750 57.951 56.287 -0.143 0.000 0.929 680 K CB -0.115 32.231 32.500 -0.257 0.000 0.714 680 K HN 0.186 nan 8.250 nan 0.000 0.440 681 Y N -0.287 120.043 120.300 0.050 0.000 2.555 681 Y HA 0.181 4.731 4.550 -0.000 0.000 0.259 681 Y C 0.238 176.159 175.900 0.036 0.000 1.179 681 Y CA -0.376 57.745 58.100 0.035 0.000 1.230 681 Y CB 0.317 38.792 38.460 0.026 0.000 1.146 681 Y HN 0.150 nan 8.280 nan 0.000 0.526 682 N N 0.998 119.798 118.700 0.167 0.000 2.714 682 N HA 0.045 4.785 4.740 -0.000 0.000 0.298 682 N C -0.954 174.609 175.510 0.088 0.000 1.298 682 N CA 0.121 53.242 53.050 0.119 0.000 1.007 682 N CB -0.455 38.100 38.487 0.114 0.000 1.318 682 N HN -0.008 nan 8.380 nan 0.000 0.516 683 D N 1.743 122.196 120.400 0.089 0.000 2.802 683 D HA -0.226 4.414 4.640 -0.000 0.000 0.229 683 D C -0.091 176.234 176.300 0.041 0.000 1.203 683 D CA 0.819 54.854 54.000 0.059 0.000 0.712 683 D CB -0.536 40.293 40.800 0.048 0.000 0.973 683 D HN 0.636 nan 8.370 nan 0.000 0.407 684 K N -2.376 118.044 120.400 0.033 0.000 3.363 684 K HA -0.242 4.078 4.320 -0.000 0.000 0.313 684 K C 0.465 177.088 176.600 0.037 0.000 1.259 684 K CA 0.940 57.242 56.287 0.025 0.000 0.942 684 K CB -0.942 31.567 32.500 0.015 0.000 1.229 684 K HN 0.452 nan 8.250 nan 0.000 0.440 685 L N 0.855 122.109 121.223 0.051 0.000 2.334 685 L HA 0.504 4.844 4.340 -0.000 0.000 0.273 685 L C -1.911 175.014 176.870 0.091 0.000 1.013 685 L CA -2.367 52.507 54.840 0.057 0.000 0.816 685 L CB 1.299 43.382 42.059 0.041 0.000 1.278 685 L HN -0.192 nan 8.230 nan 0.000 0.431 686 P HA 0.177 nan 4.420 nan 0.000 0.279 686 P C -0.725 176.669 177.300 0.158 0.000 1.276 686 P CA -0.615 62.577 63.100 0.153 0.000 0.801 686 P CB 0.962 32.750 31.700 0.148 0.000 1.127 687 L N 0.686 122.015 121.223 0.176 0.000 2.499 687 L HA 0.019 4.359 4.340 -0.000 0.000 0.273 687 L C 0.503 177.486 176.870 0.188 0.000 1.195 687 L CA -0.058 54.857 54.840 0.126 0.000 0.882 687 L CB -0.523 41.545 42.059 0.015 0.000 1.133 687 L HN 0.395 nan 8.230 nan 0.000 0.483 688 Y N 5.484 125.808 120.300 0.040 0.000 2.504 688 Y HA 0.435 4.985 4.550 -0.000 0.000 0.339 688 Y C -0.206 175.731 175.900 0.062 0.000 0.974 688 Y CA -0.991 57.138 58.100 0.048 0.000 1.232 688 Y CB 0.403 38.890 38.460 0.046 0.000 1.108 688 Y HN 0.342 nan 8.280 nan 0.000 0.509 689 I N 5.818 126.280 120.570 -0.180 0.000 2.330 689 I HA 0.132 4.302 4.170 -0.000 0.000 0.286 689 I C 0.549 176.391 176.117 -0.459 0.000 1.025 689 I CA -0.316 60.845 61.300 -0.232 0.000 1.197 689 I CB 1.123 39.075 38.000 -0.079 0.000 1.358 689 I HN 0.691 nan 8.210 nan 0.000 0.467 690 S N 3.858 119.185 115.700 -0.622 0.000 2.685 690 S HA 0.186 4.656 4.470 -0.000 0.000 0.240 690 S C 0.282 174.540 174.600 -0.570 0.000 0.967 690 S CA -0.399 57.448 58.200 -0.589 0.000 1.009 690 S CB -0.468 62.427 63.200 -0.509 0.000 0.776 690 S HN 0.750 nan 8.310 nan 0.000 0.467 691 N N 0.570 118.880 118.700 -0.649 0.000 4.389 691 N HA 0.149 4.889 4.740 -0.000 0.000 0.182 691 N C -3.061 172.209 175.510 -0.400 0.000 1.101 691 N CA -0.837 51.845 53.050 -0.615 0.000 1.036 691 N CB 0.984 38.859 38.487 -1.019 0.000 1.596 691 N HN -0.218 nan 8.380 nan 0.000 0.880 692 P HA -0.178 nan 4.420 nan 0.000 0.222 692 P C 0.588 177.967 177.300 0.132 0.000 1.154 692 P CA 1.423 64.569 63.100 0.077 0.000 0.874 692 P CB 0.213 32.009 31.700 0.161 0.000 0.787 693 N N -2.882 115.862 118.700 0.073 0.000 2.461 693 N HA -0.037 4.703 4.740 -0.000 0.000 0.188 693 N C 0.002 175.625 175.510 0.189 0.000 1.134 693 N CA 0.446 53.578 53.050 0.138 0.000 0.878 693 N CB -0.147 38.424 38.487 0.140 0.000 0.972 693 N HN 0.210 nan 8.380 nan 0.000 0.456 694 Y N 1.851 122.129 120.300 -0.036 0.000 2.335 694 Y HA 0.196 4.746 4.550 -0.000 0.000 0.331 694 Y C 0.951 176.794 175.900 -0.095 0.000 1.094 694 Y CA -0.831 57.230 58.100 -0.065 0.000 1.253 694 Y CB 0.375 38.787 38.460 -0.080 0.000 1.203 694 Y HN -0.244 nan 8.280 nan 0.000 0.508 695 K N 1.629 122.052 120.400 0.039 0.000 2.098 695 K HA 0.532 4.852 4.320 -0.000 0.000 0.257 695 K C -0.793 175.766 176.600 -0.068 0.000 0.999 695 K CA -0.708 55.542 56.287 -0.061 0.000 0.924 695 K CB 1.110 33.557 32.500 -0.087 0.000 1.028 695 K HN 0.282 nan 8.250 nan 0.000 0.466 696 V N 2.846 122.692 119.914 -0.114 0.000 2.271 696 V HA 0.105 4.225 4.120 -0.000 0.000 0.259 696 V C -0.548 175.497 176.094 -0.082 0.000 1.030 696 V CA -0.815 61.430 62.300 -0.093 0.000 0.957 696 V CB -0.245 31.546 31.823 -0.054 0.000 1.186 696 V HN 0.743 nan 8.190 nan 0.000 0.471 697 N N 1.517 120.200 118.700 -0.028 0.000 2.441 697 N HA 0.362 5.102 4.740 -0.000 0.000 0.251 697 N C -0.709 174.951 175.510 0.250 0.000 1.242 697 N CA -0.063 53.049 53.050 0.103 0.000 0.898 697 N CB 1.368 40.042 38.487 0.311 0.000 1.100 697 N HN 0.310 nan 8.380 nan 0.000 0.443 698 V N 2.879 123.019 119.914 0.376 0.000 2.488 698 V HA 0.240 4.360 4.120 -0.000 0.000 0.293 698 V C -1.099 175.281 176.094 0.477 0.000 1.027 698 V CA -0.706 61.876 62.300 0.469 0.000 0.862 698 V CB 0.264 32.413 31.823 0.544 0.000 1.008 698 V HN 0.520 nan 8.190 nan 0.000 0.428 699 Y N 2.293 122.675 120.300 0.137 0.000 2.458 699 Y HA 0.849 5.399 4.550 -0.000 0.000 0.322 699 Y C 0.572 176.487 175.900 0.024 0.000 1.259 699 Y CA -1.206 56.928 58.100 0.057 0.000 1.302 699 Y CB 1.598 40.062 38.460 0.007 0.000 1.314 699 Y HN 0.676 nan 8.280 nan 0.000 0.509 700 A N 0.500 123.318 122.820 -0.004 0.000 2.401 700 A HA 0.812 5.132 4.320 -0.000 0.000 0.310 700 A C -1.712 175.748 177.584 -0.207 0.000 1.075 700 A CA -0.711 51.114 52.037 -0.353 0.000 0.746 700 A CB 1.243 19.933 19.000 -0.516 0.000 1.277 700 A HN 0.461 nan 8.150 nan 0.000 0.425 701 V N 2.301 122.065 119.914 -0.250 0.000 2.409 701 V HA 0.410 4.530 4.120 -0.000 0.000 0.290 701 V C 0.620 176.648 176.094 -0.109 0.000 1.017 701 V CA -0.157 62.071 62.300 -0.120 0.000 0.841 701 V CB 1.434 33.218 31.823 -0.065 0.000 1.003 701 V HN 1.145 nan 8.190 nan 0.000 0.426 702 T N 1.693 116.200 114.554 -0.079 0.000 2.932 702 T HA 0.114 4.464 4.350 -0.000 0.000 0.312 702 T C 1.057 175.736 174.700 -0.035 0.000 1.071 702 T CA -0.116 61.950 62.100 -0.057 0.000 1.128 702 T CB 0.691 69.521 68.868 -0.063 0.000 0.984 702 T HN 0.638 nan 8.240 nan 0.000 0.549 703 K N 1.047 121.435 120.400 -0.020 0.000 2.209 703 K HA -0.119 4.201 4.320 -0.000 0.000 0.204 703 K C 2.160 178.763 176.600 0.006 0.000 1.048 703 K CA 1.667 57.953 56.287 -0.003 0.000 0.940 703 K CB -0.106 32.397 32.500 0.005 0.000 0.729 703 K HN 0.928 nan 8.250 nan 0.000 0.451 704 E N 0.246 120.449 120.200 0.005 0.000 2.526 704 E HA -0.112 4.238 4.350 -0.000 0.000 0.198 704 E C 0.487 177.093 176.600 0.011 0.000 1.091 704 E CA 0.807 57.216 56.400 0.016 0.000 0.880 704 E CB -0.130 29.584 29.700 0.024 0.000 0.873 704 E HN 0.400 nan 8.360 nan 0.000 0.527 705 N N -0.394 118.308 118.700 0.004 0.000 2.266 705 N HA 0.025 4.764 4.740 -0.000 0.000 0.217 705 N C -0.486 175.031 175.510 0.012 0.000 1.211 705 N CA -0.104 52.949 53.050 0.005 0.000 0.881 705 N CB 0.872 39.357 38.487 -0.004 0.000 1.153 705 N HN -0.068 nan 8.380 nan 0.000 0.489 706 T N 2.857 117.419 114.554 0.014 0.000 2.933 706 T HA 0.095 4.445 4.350 -0.000 0.000 0.306 706 T C 0.384 175.111 174.700 0.045 0.000 1.045 706 T CA 0.301 62.419 62.100 0.030 0.000 1.143 706 T CB 0.214 69.099 68.868 0.028 0.000 1.003 706 T HN 0.162 nan 8.240 nan 0.000 0.540 707 I N 2.066 122.681 120.570 0.076 0.000 2.321 707 I HA 0.383 4.553 4.170 -0.000 0.000 0.291 707 I C 1.317 177.523 176.117 0.148 0.000 0.998 707 I CA -0.973 60.370 61.300 0.072 0.000 1.227 707 I CB 0.833 38.853 38.000 0.033 0.000 1.368 707 I HN 0.710 nan 8.210 nan 0.000 0.466 708 I N 2.658 123.281 120.570 0.089 0.000 2.676 708 I HA 0.044 4.214 4.170 -0.000 0.000 0.259 708 I C 0.153 176.375 176.117 0.175 0.000 1.194 708 I CA 0.670 62.048 61.300 0.129 0.000 1.473 708 I CB -0.622 37.417 38.000 0.066 0.000 1.096 708 I HN 0.854 nan 8.210 nan 0.000 0.443 709 N N -1.043 117.624 118.700 -0.055 0.000 3.039 709 N HA 0.525 5.265 4.740 -0.000 0.000 0.257 709 N C -2.772 172.332 175.510 -0.676 0.000 1.497 709 N CA -1.557 51.282 53.050 -0.351 0.000 0.861 709 N CB 0.244 38.651 38.487 -0.133 0.000 1.479 709 N HN -0.286 nan 8.380 nan 0.000 0.547 710 P HA 0.191 nan 4.420 nan 0.000 0.309 710 P C -0.200 176.950 177.300 -0.251 0.000 1.423 710 P CA 0.413 63.225 63.100 -0.480 0.000 0.814 710 P CB 0.071 31.577 31.700 -0.324 0.000 1.900 711 S N -2.858 112.745 115.700 -0.162 0.000 3.576 711 S HA 0.284 4.753 4.470 -0.000 0.000 0.321 711 S C -0.168 174.388 174.600 -0.073 0.000 1.174 711 S CA -0.707 57.430 58.200 -0.104 0.000 1.102 711 S CB 0.279 63.427 63.200 -0.087 0.000 1.467 711 S HN 0.200 nan 8.310 nan 0.000 0.701 712 E N 1.117 121.285 120.200 -0.054 0.000 2.423 712 E HA 0.283 4.633 4.350 -0.000 0.000 0.198 712 E C -0.205 176.374 176.600 -0.036 0.000 1.038 712 E CA 0.021 56.397 56.400 -0.040 0.000 1.011 712 E CB -0.297 29.384 29.700 -0.032 0.000 1.118 712 E HN 0.620 nan 8.360 nan 0.000 0.451 713 N N -0.343 118.332 118.700 -0.042 0.000 2.036 713 N HA 0.014 4.754 4.740 -0.000 0.000 0.228 713 N C 0.711 176.199 175.510 -0.037 0.000 1.368 713 N CA 0.426 53.455 53.050 -0.035 0.000 0.846 713 N CB 0.824 39.291 38.487 -0.034 0.000 1.145 713 N HN 0.183 nan 8.380 nan 0.000 0.502 714 G N 2.013 110.784 108.800 -0.048 0.000 2.341 714 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.292 714 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.292 714 G C -0.429 174.444 174.900 -0.046 0.000 1.021 714 G CA 0.910 45.981 45.100 -0.048 0.000 0.905 714 G HN 0.538 nan 8.290 nan 0.000 0.508 715 D N -0.637 119.727 120.400 -0.061 0.000 2.175 715 D HA 0.633 5.273 4.640 -0.000 0.000 0.248 715 D C 1.403 177.664 176.300 -0.066 0.000 1.047 715 D CA 0.333 54.304 54.000 -0.048 0.000 0.883 715 D CB 0.937 41.711 40.800 -0.044 0.000 1.180 715 D HN 0.230 nan 8.370 nan 0.000 0.438 716 T N -1.428 113.124 114.554 -0.003 0.000 3.275 716 T HA 0.217 4.567 4.350 -0.000 0.000 0.298 716 T C 0.384 175.149 174.700 0.109 0.000 0.988 716 T CA -0.496 61.657 62.100 0.089 0.000 0.936 716 T CB -0.509 68.499 68.868 0.233 0.000 1.159 716 T HN 0.264 nan 8.240 nan 0.000 0.519 717 S N 1.495 117.217 115.700 0.036 0.000 2.603 717 S HA 0.329 4.799 4.470 -0.000 0.000 0.268 717 S C 1.214 175.821 174.600 0.011 0.000 1.317 717 S CA 0.022 58.230 58.200 0.014 0.000 1.012 717 S CB 0.956 64.151 63.200 -0.009 0.000 0.926 717 S HN 0.451 nan 8.310 nan 0.000 0.539 718 T N -0.925 113.620 114.554 -0.015 0.000 3.380 718 T HA 0.147 4.497 4.350 -0.000 0.000 0.250 718 T C 0.112 174.786 174.700 -0.044 0.000 1.082 718 T CA -0.478 61.605 62.100 -0.029 0.000 0.968 718 T CB -0.960 67.870 68.868 -0.062 0.000 1.027 718 T HN 0.484 nan 8.240 nan 0.000 0.575 719 N N 0.918 119.598 118.700 -0.033 0.000 2.473 719 N HA 0.522 5.262 4.740 -0.000 0.000 0.291 719 N C 1.223 176.720 175.510 -0.022 0.000 1.083 719 N CA 0.869 53.899 53.050 -0.035 0.000 0.951 719 N CB 1.516 39.983 38.487 -0.033 0.000 1.164 719 N HN 0.456 nan 8.380 nan 0.000 0.480 720 G N 2.114 110.903 108.800 -0.018 0.000 3.922 720 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.208 720 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.208 720 G C 0.184 175.081 174.900 -0.005 0.000 1.491 720 G CA -0.404 44.689 45.100 -0.012 0.000 1.017 720 G HN 0.576 nan 8.290 nan 0.000 0.603 721 I N 3.001 123.569 120.570 -0.003 0.000 3.311 721 I HA -0.062 4.108 4.170 -0.000 0.000 0.304 721 I C 1.123 177.245 176.117 0.008 0.000 1.245 721 I CA 0.790 62.093 61.300 0.005 0.000 1.369 721 I CB 0.182 38.187 38.000 0.007 0.000 1.433 721 I HN 0.322 nan 8.210 nan 0.000 0.525 722 K N 8.837 129.244 120.400 0.010 0.000 2.315 722 K HA 0.030 4.350 4.320 -0.000 0.000 0.281 722 K C 0.205 176.822 176.600 0.028 0.000 1.086 722 K CA -0.198 56.100 56.287 0.019 0.000 1.042 722 K CB 0.264 32.770 32.500 0.010 0.000 0.949 722 K HN 0.475 nan 8.250 nan 0.000 0.450 723 K N 3.603 124.046 120.400 0.072 0.000 2.109 723 K HA 0.451 4.771 4.320 -0.000 0.000 0.243 723 K C -0.255 176.416 176.600 0.117 0.000 1.006 723 K CA -0.782 55.583 56.287 0.130 0.000 0.917 723 K CB 1.105 33.754 32.500 0.248 0.000 1.081 723 K HN 0.316 nan 8.250 nan 0.000 0.468 724 I N 1.819 122.420 120.570 0.053 0.000 2.512 724 I HA 0.121 4.291 4.170 -0.000 0.000 0.287 724 I C -0.789 175.165 176.117 -0.271 0.000 1.069 724 I CA -1.302 59.939 61.300 -0.099 0.000 1.056 724 I CB 1.785 39.723 38.000 -0.104 0.000 1.229 724 I HN 0.505 nan 8.210 nan 0.000 0.429 725 L N 7.747 128.659 121.223 -0.519 0.000 2.483 725 L HA 0.152 4.492 4.340 -0.000 0.000 0.276 725 L C 0.355 177.039 176.870 -0.309 0.000 1.213 725 L CA 0.841 55.265 54.840 -0.694 0.000 0.843 725 L CB 0.680 42.338 42.059 -0.668 0.000 1.107 725 L HN 0.700 nan 8.230 nan 0.000 0.487 726 I N 1.258 121.716 120.570 -0.187 0.000 4.983 726 I HA 0.498 4.668 4.170 -0.000 0.000 0.346 726 I C -0.440 175.759 176.117 0.135 0.000 1.261 726 I CA -0.114 61.141 61.300 -0.075 0.000 1.406 726 I CB 0.150 37.978 38.000 -0.286 0.000 1.529 726 I HN 0.385 nan 8.210 nan 0.000 0.524 727 F N 1.059 120.988 119.950 -0.035 0.000 2.635 727 F HA 0.746 5.273 4.527 -0.000 0.000 0.314 727 F C -1.062 174.741 175.800 0.005 0.000 1.119 727 F CA -0.740 57.272 58.000 0.019 0.000 1.000 727 F CB 1.849 40.898 39.000 0.081 0.000 1.278 727 F HN -0.117 nan 8.300 nan 0.000 0.446 728 S N 5.660 120.775 115.700 -0.974 0.000 2.689 728 S HA 0.386 4.856 4.470 -0.000 0.000 0.151 728 S C -1.822 172.350 174.600 -0.714 0.000 1.155 728 S CA -0.702 57.029 58.200 -0.782 0.000 1.144 728 S CB -0.090 62.903 63.200 -0.346 0.000 1.526 728 S HN 0.541 nan 8.310 nan 0.000 0.419 729 K N 2.391 122.229 120.400 -0.936 0.000 2.138 729 K HA 0.495 4.815 4.320 -0.000 0.000 0.263 729 K C 0.316 176.733 176.600 -0.306 0.000 0.965 729 K CA -0.747 55.277 56.287 -0.439 0.000 0.868 729 K CB 1.452 33.830 32.500 -0.203 0.000 1.083 729 K HN 0.472 nan 8.250 nan 0.000 0.443 730 K N -0.113 120.097 120.400 -0.317 0.000 2.170 730 K HA -0.010 4.309 4.320 -0.000 0.000 0.241 730 K C 1.657 178.083 176.600 -0.290 0.000 1.071 730 K CA 1.009 57.096 56.287 -0.334 0.000 0.822 730 K CB -0.093 32.065 32.500 -0.570 0.000 1.097 730 K HN 0.760 nan 8.250 nan 0.000 0.522 731 G N -0.286 108.387 108.800 -0.212 0.000 2.402 731 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.216 731 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.216 731 G C 1.281 176.142 174.900 -0.066 0.000 1.162 731 G CA 1.299 46.346 45.100 -0.090 0.000 0.777 731 G HN 0.749 nan 8.290 nan 0.000 0.539 732 Y N 0.155 120.458 120.300 0.006 0.000 2.516 732 Y HA 0.348 4.898 4.550 -0.000 0.000 0.291 732 Y C 2.064 177.985 175.900 0.034 0.000 1.131 732 Y CA 0.676 58.783 58.100 0.012 0.000 1.281 732 Y CB -0.220 38.239 38.460 -0.002 0.000 1.013 732 Y HN 0.286 nan 8.280 nan 0.000 0.554 733 E N 0.713 120.708 120.200 -0.342 0.000 2.435 733 E HA 0.028 4.378 4.350 -0.000 0.000 0.195 733 E C 1.613 178.226 176.600 0.022 0.000 1.029 733 E CA 0.467 56.793 56.400 -0.124 0.000 0.865 733 E CB 0.081 29.630 29.700 -0.252 0.000 0.833 733 E HN 0.565 nan 8.360 nan 0.000 0.510 734 I N 0.594 121.185 120.570 0.035 0.000 2.404 734 I HA 0.001 4.171 4.170 -0.000 0.000 0.231 734 I C 1.447 177.635 176.117 0.119 0.000 1.064 734 I CA 0.792 62.168 61.300 0.128 0.000 1.383 734 I CB -0.810 37.278 38.000 0.148 0.000 1.171 734 I HN 0.174 nan 8.210 nan 0.000 0.422 735 G N 0.000 108.864 108.800 0.107 0.000 5.446 735 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 735 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 735 G CA 0.000 45.159 45.100 0.098 0.000 0.502 735 G HN 0.000 nan 8.290 nan 0.000 0.925