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_K 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 0.000 176.375 176.300 0.125 0.000 0.893 592 R CA 0.000 56.066 56.100 -0.057 0.000 0.921 592 R CB 0.000 30.261 30.300 -0.065 0.000 0.687 593 D N 0.293 120.800 120.400 0.178 0.000 2.590 593 D HA 0.105 4.744 4.640 -0.000 0.000 0.121 593 D C 0.941 177.336 176.300 0.158 0.000 0.991 593 D CA 0.591 54.725 54.000 0.223 0.000 1.462 593 D CB 0.651 41.755 40.800 0.507 0.000 2.533 593 D HN 0.488 nan 8.370 nan 0.000 0.758 594 K N 1.380 121.816 120.400 0.060 0.000 2.293 594 K HA -0.215 4.105 4.320 -0.000 0.000 0.204 594 K C 1.997 178.603 176.600 0.009 0.000 1.045 594 K CA 2.497 58.802 56.287 0.030 0.000 0.933 594 K CB -0.734 31.768 32.500 0.003 0.000 0.736 594 K HN 0.569 nan 8.250 nan 0.000 0.463 595 R N -0.293 120.165 120.500 -0.070 0.000 2.080 595 R HA 0.345 4.685 4.340 -0.000 0.000 0.222 595 R C 1.053 177.293 176.300 -0.100 0.000 1.107 595 R CA 0.893 56.879 56.100 -0.189 0.000 0.980 595 R CB -0.473 29.555 30.300 -0.454 0.000 0.879 595 R HN 0.479 nan 8.270 nan 0.000 0.439 596 F N 0.958 121.044 119.950 0.226 0.000 2.382 596 F HA 0.385 4.912 4.527 -0.000 0.000 0.331 596 F C 0.737 176.759 175.800 0.370 0.000 1.121 596 F CA -0.973 57.145 58.000 0.197 0.000 1.183 596 F CB 1.107 40.063 39.000 -0.073 0.000 1.207 596 F HN 0.245 nan 8.300 nan 0.000 0.555 597 H N 2.138 121.312 119.070 0.174 0.000 2.541 597 H HA 0.295 4.851 4.556 -0.000 0.000 0.316 597 H C -1.024 174.333 175.328 0.048 0.000 1.043 597 H CA -0.799 55.338 56.048 0.148 0.000 1.232 597 H CB 0.852 30.661 29.762 0.079 0.000 1.406 597 H HN 0.484 nan 8.280 nan 0.000 0.469 598 Y N 0.745 121.151 120.300 0.177 0.000 2.496 598 Y HA 0.130 4.680 4.550 -0.000 0.000 0.325 598 Y C 0.495 176.436 175.900 0.068 0.000 1.271 598 Y CA -0.835 57.323 58.100 0.097 0.000 1.368 598 Y CB 0.893 39.393 38.460 0.066 0.000 1.415 598 Y HN 0.615 nan 8.280 nan 0.000 0.527 599 D N -0.408 120.128 120.400 0.225 0.000 2.256 599 D HA 0.248 4.888 4.640 -0.000 0.000 0.246 599 D C 1.032 177.398 176.300 0.109 0.000 1.042 599 D CA -0.593 53.482 54.000 0.125 0.000 0.841 599 D CB 1.139 41.984 40.800 0.074 0.000 1.223 599 D HN 0.516 nan 8.370 nan 0.000 0.470 600 R N 3.399 123.944 120.500 0.075 0.000 2.261 600 R HA -0.353 3.987 4.340 -0.000 0.000 0.241 600 R C 0.819 177.147 176.300 0.047 0.000 1.113 600 R CA 2.026 58.157 56.100 0.052 0.000 0.908 600 R CB -0.711 29.611 30.300 0.037 0.000 0.938 600 R HN 0.480 nan 8.270 nan 0.000 0.427 601 N N 1.359 120.085 118.700 0.044 0.000 2.585 601 N HA -0.131 4.609 4.740 -0.000 0.000 0.213 601 N C -0.076 175.464 175.510 0.050 0.000 1.385 601 N CA 1.148 54.220 53.050 0.037 0.000 0.871 601 N CB -0.800 37.706 38.487 0.031 0.000 1.154 601 N HN 0.535 nan 8.380 nan 0.000 0.474 602 N N -0.553 118.186 118.700 0.065 0.000 2.853 602 N HA -0.271 4.468 4.740 -0.000 0.000 0.239 602 N C -0.650 174.966 175.510 0.177 0.000 0.967 602 N CA 0.967 54.070 53.050 0.087 0.000 0.973 602 N CB -1.679 36.826 38.487 0.031 0.000 1.104 602 N HN 0.412 nan 8.380 nan 0.000 0.602 603 I N 0.975 121.617 120.570 0.120 0.000 2.828 603 I HA 0.005 4.175 4.170 -0.000 0.000 0.292 603 I C 1.148 177.326 176.117 0.102 0.000 1.206 603 I CA 0.581 61.934 61.300 0.089 0.000 1.420 603 I CB 0.140 38.164 38.000 0.040 0.000 1.368 603 I HN 0.350 nan 8.210 nan 0.000 0.556 604 A N 6.622 129.451 122.820 0.015 0.000 2.366 604 A HA 0.492 4.811 4.320 -0.000 0.000 0.272 604 A C 0.659 178.056 177.584 -0.312 0.000 1.135 604 A CA -0.299 51.527 52.037 -0.352 0.000 0.804 604 A CB 0.581 19.284 19.000 -0.495 0.000 1.064 604 A HN 0.823 nan 8.150 nan 0.000 0.499 605 V N -0.269 119.448 119.914 -0.328 0.000 3.432 605 V HA 0.656 4.776 4.120 -0.000 0.000 0.290 605 V C 0.366 176.365 176.094 -0.160 0.000 1.591 605 V CA 0.298 62.485 62.300 -0.188 0.000 1.069 605 V CB -0.161 31.609 31.823 -0.089 0.000 0.892 605 V HN 1.866 nan 8.190 nan 0.000 0.436 606 G N -0.215 108.478 108.800 -0.178 0.000 2.387 606 G HA2 0.719 4.679 3.960 -0.000 0.000 0.309 606 G HA3 0.719 4.679 3.960 -0.000 0.000 0.309 606 G C -0.705 174.097 174.900 -0.163 0.000 1.641 606 G CA 0.294 45.305 45.100 -0.148 0.000 0.904 606 G HN 0.867 nan 8.290 nan 0.000 0.661 607 A N 1.388 124.171 122.820 -0.063 0.000 2.580 607 A HA 0.897 5.217 4.320 -0.000 0.000 0.275 607 A C -0.226 177.165 177.584 -0.320 0.000 1.321 607 A CA -0.698 51.292 52.037 -0.077 0.000 0.924 607 A CB 0.738 19.736 19.000 -0.003 0.000 1.512 607 A HN 0.567 nan 8.150 nan 0.000 0.492 608 D N 0.076 120.426 120.400 -0.083 0.000 2.255 608 D HA 0.190 4.829 4.640 -0.000 0.000 0.249 608 D C 0.660 176.935 176.300 -0.041 0.000 1.078 608 D CA -0.080 53.922 54.000 0.003 0.000 0.896 608 D CB 1.383 42.230 40.800 0.078 0.000 1.194 608 D HN 0.612 nan 8.370 nan 0.000 0.429 609 E N 0.964 121.144 120.200 -0.033 0.000 2.095 609 E HA -0.222 4.128 4.350 -0.000 0.000 0.212 609 E C 1.676 178.261 176.600 -0.025 0.000 1.044 609 E CA 1.710 58.088 56.400 -0.037 0.000 0.857 609 E CB 0.042 29.723 29.700 -0.033 0.000 0.764 609 E HN 0.333 nan 8.360 nan 0.000 0.462 610 S N -0.016 115.673 115.700 -0.018 0.000 2.461 610 S HA -0.149 4.321 4.470 -0.000 0.000 0.246 610 S C 1.893 176.486 174.600 -0.011 0.000 1.007 610 S CA 0.886 59.078 58.200 -0.013 0.000 0.976 610 S CB -0.101 63.092 63.200 -0.012 0.000 0.763 610 S HN 0.082 nan 8.310 nan 0.000 0.508 611 V N 0.463 120.362 119.914 -0.024 0.000 2.500 611 V HA -0.023 4.096 4.120 -0.000 0.000 0.243 611 V C 2.237 178.352 176.094 0.034 0.000 1.039 611 V CA 0.912 63.193 62.300 -0.032 0.000 1.053 611 V CB -0.497 31.256 31.823 -0.117 0.000 0.695 611 V HN 0.358 nan 8.190 nan 0.000 0.463 612 V N 0.110 120.052 119.914 0.048 0.000 2.358 612 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 612 V C 2.427 178.624 176.094 0.171 0.000 1.047 612 V CA 1.898 64.272 62.300 0.123 0.000 1.035 612 V CB -0.734 31.113 31.823 0.041 0.000 0.658 612 V HN 0.513 nan 8.190 nan 0.000 0.452 613 K N -0.030 120.411 120.400 0.068 0.000 2.113 613 K HA -0.259 4.061 4.320 -0.000 0.000 0.208 613 K C 2.180 178.849 176.600 0.116 0.000 1.047 613 K CA 1.748 58.074 56.287 0.065 0.000 0.928 613 K CB -0.202 32.304 32.500 0.011 0.000 0.716 613 K HN 0.303 nan 8.250 nan 0.000 0.446 614 E N 0.716 120.969 120.200 0.089 0.000 2.268 614 E HA -0.093 4.257 4.350 -0.000 0.000 0.195 614 E C 1.527 178.179 176.600 0.086 0.000 0.995 614 E CA 1.107 57.551 56.400 0.072 0.000 0.836 614 E CB -0.012 29.711 29.700 0.038 0.000 0.763 614 E HN 0.320 nan 8.360 nan 0.000 0.491 615 A N -0.477 122.420 122.820 0.128 0.000 1.861 615 A HA -0.065 4.254 4.320 -0.000 0.000 0.212 615 A C 1.492 179.074 177.584 -0.004 0.000 1.199 615 A CA 1.195 53.258 52.037 0.043 0.000 0.613 615 A CB -0.685 18.312 19.000 -0.005 0.000 0.846 615 A HN 0.336 nan 8.150 nan 0.000 0.446 616 H N -0.718 118.395 119.070 0.072 0.000 2.553 616 H HA 0.098 4.654 4.556 -0.000 0.000 0.269 616 H C 1.722 177.092 175.328 0.069 0.000 1.011 616 H CA 0.851 56.943 56.048 0.075 0.000 1.150 616 H CB -0.136 29.697 29.762 0.119 0.000 1.339 616 H HN 0.490 nan 8.280 nan 0.000 0.604 617 R N 1.622 122.217 120.500 0.159 0.000 2.117 617 R HA -0.121 4.219 4.340 -0.000 0.000 0.243 617 R C 0.375 176.727 176.300 0.087 0.000 1.143 617 R CA 1.201 57.367 56.100 0.110 0.000 0.968 617 R CB 0.058 30.404 30.300 0.076 0.000 0.863 617 R HN 0.435 nan 8.270 nan 0.000 0.444 618 E N 0.104 120.340 120.200 0.059 0.000 2.113 618 E HA 0.244 4.594 4.350 -0.000 0.000 0.273 618 E C -1.399 175.215 176.600 0.023 0.000 0.924 618 E CA -0.631 55.791 56.400 0.038 0.000 0.764 618 E CB 1.284 30.995 29.700 0.018 0.000 1.104 618 E HN 0.009 nan 8.360 nan 0.000 0.406 619 V N 7.198 127.129 119.914 0.028 0.000 2.350 619 V HA 0.119 4.239 4.120 -0.000 0.000 0.276 619 V C 1.071 177.156 176.094 -0.015 0.000 1.028 619 V CA -0.515 61.778 62.300 -0.013 0.000 0.860 619 V CB 1.182 32.995 31.823 -0.017 0.000 0.990 619 V HN 0.830 nan 8.190 nan 0.000 0.453 620 I N 3.126 123.677 120.570 -0.031 0.000 3.059 620 I HA 0.128 4.298 4.170 -0.000 0.000 0.270 620 I C 0.876 176.981 176.117 -0.019 0.000 1.238 620 I CA 0.969 62.257 61.300 -0.020 0.000 1.478 620 I CB -0.605 37.382 38.000 -0.022 0.000 1.097 620 I HN 0.744 nan 8.210 nan 0.000 0.455 621 N N 0.807 119.484 118.700 -0.039 0.000 3.134 621 N HA 0.010 4.750 4.740 -0.000 0.000 0.235 621 N C -1.452 174.017 175.510 -0.067 0.000 1.092 621 N CA 0.017 53.051 53.050 -0.028 0.000 1.038 621 N CB 1.638 40.120 38.487 -0.008 0.000 1.684 621 N HN -0.032 nan 8.380 nan 0.000 0.551 622 S N 1.042 116.722 115.700 -0.032 0.000 2.571 622 S HA 0.851 5.320 4.470 -0.000 0.000 0.284 622 S C -0.688 173.959 174.600 0.079 0.000 1.128 622 S CA -0.408 57.769 58.200 -0.039 0.000 0.970 622 S CB 1.381 64.543 63.200 -0.063 0.000 1.039 622 S HN 0.834 nan 8.310 nan 0.000 0.485 623 S N 0.352 116.129 115.700 0.128 0.000 2.671 623 S HA 0.579 5.049 4.470 -0.000 0.000 0.277 623 S C 0.590 175.369 174.600 0.299 0.000 1.165 623 S CA -0.215 58.089 58.200 0.174 0.000 0.822 623 S CB 0.611 63.887 63.200 0.127 0.000 1.150 623 S HN 1.256 nan 8.310 nan 0.000 0.479 624 T N -1.607 113.098 114.554 0.252 0.000 3.320 624 T HA 0.157 4.507 4.350 -0.000 0.000 0.258 624 T C 0.588 175.517 174.700 0.382 0.000 1.176 624 T CA 0.931 63.205 62.100 0.289 0.000 1.037 624 T CB -0.701 68.277 68.868 0.183 0.000 0.958 624 T HN 0.716 nan 8.240 nan 0.000 0.545 625 E N 0.075 120.482 120.200 0.346 0.000 2.485 625 E HA 0.441 4.791 4.350 -0.000 0.000 0.213 625 E C 0.872 177.433 176.600 -0.066 0.000 0.923 625 E CA -0.148 56.401 56.400 0.249 0.000 1.054 625 E CB 1.094 30.910 29.700 0.193 0.000 1.077 625 E HN 0.605 nan 8.360 nan 0.000 0.509 626 G N 0.705 109.208 108.800 -0.494 0.000 2.352 626 G HA2 0.104 4.064 3.960 -0.000 0.000 0.305 626 G HA3 0.104 4.064 3.960 -0.000 0.000 0.305 626 G C -0.677 173.620 174.900 -1.005 0.000 1.537 626 G CA -0.995 43.054 45.100 -1.752 0.000 0.959 626 G HN -0.042 nan 8.290 nan 0.000 0.668 627 L N -0.619 119.930 121.223 -1.122 0.000 2.603 627 L HA 0.613 4.953 4.340 -0.000 0.000 0.173 627 L C 1.318 177.992 176.870 -0.327 0.000 1.087 627 L CA -0.059 54.425 54.840 -0.594 0.000 1.011 627 L CB 0.147 41.862 42.059 -0.573 0.000 1.695 627 L HN 0.848 nan 8.230 nan 0.000 0.494 628 L N -0.772 120.329 121.223 -0.203 0.000 4.931 628 L HA 0.170 4.510 4.340 -0.000 0.000 0.503 628 L C -0.108 176.724 176.870 -0.064 0.000 0.912 628 L CA 0.094 54.925 54.840 -0.014 0.000 1.950 628 L CB -0.539 41.567 42.059 0.078 0.000 1.595 628 L HN 0.366 nan 8.230 nan 0.000 0.561 629 L N -1.455 119.696 121.223 -0.121 0.000 2.424 629 L HA 0.221 4.561 4.340 -0.000 0.000 0.274 629 L C 0.558 177.383 176.870 -0.075 0.000 1.284 629 L CA 0.399 55.186 54.840 -0.089 0.000 0.819 629 L CB -0.060 41.949 42.059 -0.083 0.000 1.081 629 L HN 0.316 nan 8.230 nan 0.000 0.577 630 N N 0.688 119.347 118.700 -0.068 0.000 2.621 630 N HA 0.446 5.186 4.740 -0.000 0.000 0.237 630 N C -1.133 174.320 175.510 -0.094 0.000 0.997 630 N CA -0.350 52.663 53.050 -0.062 0.000 0.918 630 N CB 0.579 39.044 38.487 -0.037 0.000 1.122 630 N HN 0.538 nan 8.380 nan 0.000 0.510 631 I N 1.329 121.830 120.570 -0.116 0.000 2.385 631 I HA 0.132 4.302 4.170 -0.000 0.000 0.294 631 I C 0.449 176.523 176.117 -0.072 0.000 0.988 631 I CA -0.867 60.339 61.300 -0.156 0.000 1.265 631 I CB 1.333 39.222 38.000 -0.185 0.000 1.388 631 I HN 0.375 nan 8.210 nan 0.000 0.480 632 D N 4.710 125.079 120.400 -0.052 0.000 2.302 632 D HA 0.071 4.711 4.640 -0.000 0.000 0.248 632 D C 1.205 177.510 176.300 0.008 0.000 1.094 632 D CA -0.420 53.575 54.000 -0.007 0.000 0.897 632 D CB 1.134 41.945 40.800 0.017 0.000 1.200 632 D HN 0.550 nan 8.370 nan 0.000 0.429 633 K N 1.949 122.355 120.400 0.011 0.000 2.211 633 K HA -0.203 4.117 4.320 -0.000 0.000 0.204 633 K C 0.700 177.303 176.600 0.005 0.000 1.047 633 K CA 1.453 57.745 56.287 0.008 0.000 0.935 633 K CB -0.068 32.436 32.500 0.006 0.000 0.728 633 K HN 0.355 nan 8.250 nan 0.000 0.452 634 D N 0.894 121.312 120.400 0.031 0.000 2.117 634 D HA -0.084 4.556 4.640 -0.000 0.000 0.198 634 D C 1.811 178.109 176.300 -0.003 0.000 0.982 634 D CA 1.029 55.048 54.000 0.032 0.000 0.828 634 D CB 0.117 41.007 40.800 0.150 0.000 0.967 634 D HN 0.151 nan 8.370 nan 0.000 0.464 635 I N -0.045 120.568 120.570 0.073 0.000 2.296 635 I HA -0.029 4.141 4.170 -0.000 0.000 0.242 635 I C 2.220 178.357 176.117 0.034 0.000 1.087 635 I CA 0.477 61.830 61.300 0.089 0.000 1.393 635 I CB -0.783 37.299 38.000 0.137 0.000 1.093 635 I HN -0.089 nan 8.210 nan 0.000 0.421 636 R N 1.748 122.269 120.500 0.034 0.000 2.257 636 R HA -0.264 4.076 4.340 -0.000 0.000 0.265 636 R C 2.106 178.416 176.300 0.016 0.000 1.191 636 R CA 1.889 58.015 56.100 0.043 0.000 1.010 636 R CB -0.512 29.804 30.300 0.027 0.000 0.883 636 R HN 0.365 nan 8.270 nan 0.000 0.473 637 K N 0.128 120.511 120.400 -0.029 0.000 1.991 637 K HA -0.079 4.241 4.320 -0.000 0.000 0.207 637 K C 1.979 178.529 176.600 -0.083 0.000 1.045 637 K CA 1.719 57.968 56.287 -0.064 0.000 0.937 637 K CB -0.243 32.191 32.500 -0.110 0.000 0.720 637 K HN 0.391 nan 8.250 nan 0.000 0.438 638 I N 0.011 120.507 120.570 -0.123 0.000 2.493 638 I HA -0.048 4.122 4.170 -0.000 0.000 0.254 638 I C 0.393 176.461 176.117 -0.081 0.000 1.160 638 I CA 0.419 61.642 61.300 -0.128 0.000 1.445 638 I CB -0.405 37.501 38.000 -0.158 0.000 1.086 638 I HN -0.029 nan 8.210 nan 0.000 0.433 639 L N 2.035 123.225 121.223 -0.055 0.000 2.397 639 L HA 0.140 4.480 4.340 -0.000 0.000 0.271 639 L C 1.493 178.321 176.870 -0.070 0.000 1.148 639 L CA -0.024 54.763 54.840 -0.089 0.000 0.825 639 L CB 1.411 43.404 42.059 -0.111 0.000 1.117 639 L HN 0.287 nan 8.230 nan 0.000 0.456 640 S N 0.073 115.718 115.700 -0.092 0.000 2.497 640 S HA 0.426 4.896 4.470 -0.000 0.000 0.218 640 S C 0.577 175.163 174.600 -0.023 0.000 1.023 640 S CA 0.180 58.355 58.200 -0.041 0.000 0.913 640 S CB 0.773 63.953 63.200 -0.034 0.000 0.800 640 S HN 0.898 nan 8.310 nan 0.000 0.505 641 G N -0.646 108.088 108.800 -0.110 0.000 2.321 641 G HA2 0.495 4.455 3.960 -0.000 0.000 0.296 641 G HA3 0.495 4.455 3.960 -0.000 0.000 0.296 641 G C -2.185 172.577 174.900 -0.230 0.000 1.287 641 G CA -0.944 44.150 45.100 -0.010 0.000 0.846 641 G HN 0.196 nan 8.290 nan 0.000 0.508 642 Y N -1.187 119.153 120.300 0.067 0.000 2.602 642 Y HA 0.758 5.308 4.550 -0.000 0.000 0.342 642 Y C 0.210 176.162 175.900 0.086 0.000 1.029 642 Y CA -0.976 57.177 58.100 0.089 0.000 1.080 642 Y CB 2.641 41.165 38.460 0.106 0.000 1.284 642 Y HN 0.366 nan 8.280 nan 0.000 0.485 643 I N 2.586 123.307 120.570 0.252 0.000 2.410 643 I HA 0.344 4.514 4.170 -0.000 0.000 0.286 643 I C -1.205 174.988 176.117 0.126 0.000 1.009 643 I CA -0.820 60.547 61.300 0.112 0.000 1.111 643 I CB 1.481 39.456 38.000 -0.042 0.000 1.262 643 I HN 0.225 nan 8.210 nan 0.000 0.443 644 V N 6.752 126.724 119.914 0.097 0.000 2.439 644 V HA 0.391 4.511 4.120 -0.000 0.000 0.282 644 V C -0.010 176.050 176.094 -0.058 0.000 1.039 644 V CA -0.315 62.016 62.300 0.051 0.000 0.913 644 V CB 1.617 33.454 31.823 0.024 0.000 0.983 644 V HN 0.855 nan 8.190 nan 0.000 0.460 645 E N 4.920 125.074 120.200 -0.075 0.000 2.383 645 E HA 0.651 5.001 4.350 -0.000 0.000 0.275 645 E C -1.597 174.944 176.600 -0.098 0.000 0.918 645 E CA -0.969 55.366 56.400 -0.108 0.000 0.764 645 E CB 2.503 32.107 29.700 -0.159 0.000 1.252 645 E HN 0.488 nan 8.360 nan 0.000 0.449 646 I N 1.884 122.390 120.570 -0.105 0.000 2.354 646 I HA 0.228 4.398 4.170 -0.000 0.000 0.286 646 I C -0.284 175.742 176.117 -0.152 0.000 1.007 646 I CA -0.582 60.653 61.300 -0.108 0.000 1.167 646 I CB 1.462 39.411 38.000 -0.084 0.000 1.320 646 I HN 0.594 nan 8.210 nan 0.000 0.458 647 E N 6.409 126.520 120.200 -0.149 0.000 2.146 647 E HA 0.185 4.535 4.350 -0.000 0.000 0.282 647 E C -0.961 175.451 176.600 -0.313 0.000 0.989 647 E CA -0.760 55.529 56.400 -0.184 0.000 0.799 647 E CB 1.064 30.702 29.700 -0.103 0.000 1.088 647 E HN 0.622 nan 8.360 nan 0.000 0.397 648 D N 2.361 122.472 120.400 -0.483 0.000 2.344 648 D HA -0.034 4.606 4.640 -0.000 0.000 0.244 648 D C 1.395 177.520 176.300 -0.291 0.000 1.134 648 D CA -0.105 53.405 54.000 -0.817 0.000 0.930 648 D CB 1.102 41.398 40.800 -0.840 0.000 1.175 648 D HN 0.462 nan 8.370 nan 0.000 0.437 649 T N -0.651 113.868 114.554 -0.059 0.000 2.653 649 T HA -0.341 4.009 4.350 -0.000 0.000 0.268 649 T C 1.292 175.995 174.700 0.006 0.000 1.035 649 T CA 1.830 63.971 62.100 0.069 0.000 1.154 649 T CB -0.649 68.318 68.868 0.164 0.000 0.862 649 T HN 0.498 nan 8.240 nan 0.000 0.441 650 E N 1.657 121.848 120.200 -0.015 0.000 2.005 650 E HA 0.245 4.595 4.350 -0.000 0.000 0.198 650 E C 2.002 178.579 176.600 -0.038 0.000 1.010 650 E CA 1.599 57.987 56.400 -0.020 0.000 0.825 650 E CB -0.583 29.102 29.700 -0.024 0.000 0.769 650 E HN 0.734 nan 8.360 nan 0.000 0.456 651 G N -0.988 107.770 108.800 -0.070 0.000 4.470 651 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.220 651 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.220 651 G C -0.457 174.394 174.900 -0.081 0.000 0.780 651 G CA -0.616 44.444 45.100 -0.066 0.000 0.977 651 G HN 0.118 nan 8.290 nan 0.000 0.749 652 L N 1.669 122.827 121.223 -0.108 0.000 2.305 652 L HA 0.608 4.948 4.340 -0.000 0.000 0.281 652 L C -0.277 176.511 176.870 -0.136 0.000 1.085 652 L CA -0.428 54.349 54.840 -0.106 0.000 0.813 652 L CB 0.885 42.885 42.059 -0.100 0.000 1.157 652 L HN -0.009 nan 8.230 nan 0.000 0.436 653 K N 4.572 124.907 120.400 -0.108 0.000 2.244 653 K HA 0.335 4.654 4.320 -0.000 0.000 0.260 653 K C -0.986 175.551 176.600 -0.104 0.000 0.951 653 K CA -0.528 55.691 56.287 -0.115 0.000 0.826 653 K CB 2.045 34.486 32.500 -0.098 0.000 1.108 653 K HN 0.463 nan 8.250 nan 0.000 0.433 654 E N 3.150 123.285 120.200 -0.107 0.000 2.158 654 E HA 0.216 4.565 4.350 -0.000 0.000 0.271 654 E C -1.123 175.425 176.600 -0.086 0.000 0.911 654 E CA -0.795 55.556 56.400 -0.082 0.000 0.767 654 E CB 1.297 30.960 29.700 -0.062 0.000 1.120 654 E HN 0.222 nan 8.360 nan 0.000 0.405 655 V N 6.904 126.769 119.914 -0.082 0.000 2.406 655 V HA 0.054 4.173 4.120 -0.000 0.000 0.272 655 V C 1.439 177.503 176.094 -0.050 0.000 1.043 655 V CA -0.517 61.730 62.300 -0.088 0.000 0.915 655 V CB 0.787 32.550 31.823 -0.100 0.000 0.988 655 V HN 0.810 nan 8.190 nan 0.000 0.466 656 I N 4.241 124.788 120.570 -0.038 0.000 2.110 656 I HA -0.115 4.055 4.170 -0.000 0.000 0.236 656 I C 1.734 177.863 176.117 0.021 0.000 1.068 656 I CA 1.464 62.765 61.300 0.001 0.000 1.333 656 I CB -0.822 37.185 38.000 0.012 0.000 1.054 656 I HN 0.855 nan 8.210 nan 0.000 0.402 657 N N 1.905 120.622 118.700 0.028 0.000 2.802 657 N HA -0.085 4.655 4.740 -0.000 0.000 0.288 657 N C -0.030 175.442 175.510 -0.063 0.000 1.268 657 N CA -0.036 53.016 53.050 0.003 0.000 1.035 657 N CB -0.535 37.981 38.487 0.048 0.000 1.353 657 N HN 0.183 nan 8.380 nan 0.000 0.522 658 D N 1.390 121.759 120.400 -0.052 0.000 2.479 658 D HA -0.007 4.633 4.640 -0.000 0.000 0.253 658 D C -0.556 175.704 176.300 -0.066 0.000 1.278 658 D CA 0.400 54.364 54.000 -0.058 0.000 1.145 658 D CB -0.199 40.574 40.800 -0.045 0.000 1.118 658 D HN 0.356 nan 8.370 nan 0.000 0.513 659 R N 1.672 122.119 120.500 -0.089 0.000 2.563 659 R HA 0.057 4.397 4.340 -0.000 0.000 0.262 659 R C 0.242 176.482 176.300 -0.101 0.000 1.128 659 R CA -0.815 55.224 56.100 -0.102 0.000 0.969 659 R CB 0.133 30.307 30.300 -0.211 0.000 1.251 659 R HN 0.180 nan 8.270 nan 0.000 0.442 660 Y N 2.338 122.587 120.300 -0.086 0.000 2.556 660 Y HA 0.002 4.552 4.550 -0.000 0.000 0.290 660 Y C 0.360 176.216 175.900 -0.073 0.000 1.149 660 Y CA 1.938 59.997 58.100 -0.069 0.000 1.329 660 Y CB 0.163 38.591 38.460 -0.052 0.000 0.975 660 Y HN 0.611 nan 8.280 nan 0.000 0.561 661 D N -1.472 118.523 120.400 -0.675 0.000 2.525 661 D HA 0.065 4.705 4.640 -0.000 0.000 0.231 661 D C 1.050 177.100 176.300 -0.415 0.000 1.216 661 D CA -0.010 53.634 54.000 -0.592 0.000 0.813 661 D CB -0.574 39.730 40.800 -0.827 0.000 1.108 661 D HN 0.485 nan 8.370 nan 0.000 0.524 662 M N 0.726 120.040 119.600 -0.477 0.000 2.495 662 M HA 0.245 4.725 4.480 -0.000 0.000 0.237 662 M C 1.787 177.895 176.300 -0.320 0.000 1.131 662 M CA 0.092 54.924 55.300 -0.780 0.000 1.032 662 M CB 0.188 32.152 32.600 -1.059 0.000 1.513 662 M HN -0.065 nan 8.290 nan 0.000 0.488 663 L N 0.986 122.112 121.223 -0.161 0.000 2.137 663 L HA -0.225 4.115 4.340 -0.000 0.000 0.213 663 L C 1.225 178.149 176.870 0.090 0.000 1.085 663 L CA 0.807 55.635 54.840 -0.020 0.000 0.760 663 L CB -0.775 41.267 42.059 -0.028 0.000 0.893 663 L HN 0.507 nan 8.230 nan 0.000 0.434 664 N N 1.136 119.904 118.700 0.114 0.000 2.558 664 N HA 0.106 4.845 4.740 -0.000 0.000 0.233 664 N C 0.190 175.843 175.510 0.239 0.000 1.038 664 N CA -0.198 52.961 53.050 0.180 0.000 0.934 664 N CB 0.931 39.495 38.487 0.128 0.000 1.175 664 N HN 0.385 nan 8.380 nan 0.000 0.512 665 I N -1.144 119.563 120.570 0.227 0.000 4.025 665 I HA 0.193 4.363 4.170 -0.000 0.000 0.336 665 I C 0.279 176.395 176.117 -0.002 0.000 1.390 665 I CA -0.652 60.728 61.300 0.134 0.000 1.099 665 I CB -0.087 38.004 38.000 0.150 0.000 1.049 665 I HN 0.244 nan 8.210 nan 0.000 0.394 666 S N 1.556 117.289 115.700 0.055 0.000 2.669 666 S HA 0.747 5.217 4.470 -0.000 0.000 0.270 666 S C 0.206 174.817 174.600 0.018 0.000 1.225 666 S CA -0.190 57.989 58.200 -0.034 0.000 0.991 666 S CB 1.324 64.580 63.200 0.093 0.000 0.987 666 S HN 0.459 nan 8.310 nan 0.000 0.552 667 S N 0.310 116.019 115.700 0.016 0.000 2.551 667 S HA 0.275 4.745 4.470 -0.000 0.000 0.325 667 S C -1.282 173.346 174.600 0.045 0.000 0.963 667 S CA -0.858 57.369 58.200 0.044 0.000 0.876 667 S CB -0.055 63.181 63.200 0.059 0.000 1.132 667 S HN 0.634 nan 8.310 nan 0.000 0.458 668 L N 3.321 124.563 121.223 0.030 0.000 2.416 668 L HA 0.510 4.850 4.340 -0.000 0.000 0.272 668 L C 0.908 177.783 176.870 0.009 0.000 1.161 668 L CA 0.544 55.395 54.840 0.018 0.000 0.845 668 L CB 0.310 42.376 42.059 0.013 0.000 1.119 668 L HN 0.808 nan 8.230 nan 0.000 0.464 669 R N 2.335 122.834 120.500 -0.001 0.000 2.751 669 R HA 0.314 4.654 4.340 -0.000 0.000 0.217 669 R C 1.117 177.406 176.300 -0.019 0.000 1.436 669 R CA -0.568 55.521 56.100 -0.018 0.000 1.006 669 R CB 0.193 30.471 30.300 -0.037 0.000 2.065 669 R HN 0.600 nan 8.270 nan 0.000 0.525 670 Q N 0.974 120.758 119.800 -0.028 0.000 2.020 670 Q HA -0.128 4.212 4.340 -0.000 0.000 0.198 670 Q C 0.732 176.719 176.000 -0.021 0.000 0.974 670 Q CA 1.843 57.632 55.803 -0.024 0.000 0.829 670 Q CB -0.148 28.572 28.738 -0.030 0.000 0.894 670 Q HN 0.604 nan 8.270 nan 0.000 0.433 671 D N -0.386 119.999 120.400 -0.025 0.000 2.344 671 D HA 0.150 4.790 4.640 -0.000 0.000 0.242 671 D C 0.567 176.856 176.300 -0.018 0.000 1.159 671 D CA 0.448 54.436 54.000 -0.021 0.000 0.859 671 D CB -0.141 40.644 40.800 -0.025 0.000 0.925 671 D HN 0.321 nan 8.370 nan 0.000 0.510 672 G N 0.419 109.209 108.800 -0.016 0.000 2.283 672 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.280 672 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.280 672 G C -0.060 174.831 174.900 -0.014 0.000 1.029 672 G CA 0.106 45.199 45.100 -0.012 0.000 0.840 672 G HN 0.451 nan 8.290 nan 0.000 0.505 673 K N 0.419 120.810 120.400 -0.016 0.000 2.206 673 K HA 0.463 4.783 4.320 -0.000 0.000 0.264 673 K C 0.300 176.898 176.600 -0.003 0.000 0.967 673 K CA -0.438 55.839 56.287 -0.017 0.000 0.844 673 K CB 1.171 33.659 32.500 -0.020 0.000 1.099 673 K HN 0.083 nan 8.250 nan 0.000 0.441 674 T N 3.177 117.720 114.554 -0.019 0.000 2.814 674 T HA 0.137 4.487 4.350 -0.000 0.000 0.297 674 T C -0.869 173.824 174.700 -0.011 0.000 0.956 674 T CA 0.067 62.152 62.100 -0.024 0.000 1.123 674 T CB -0.046 68.780 68.868 -0.069 0.000 0.902 674 T HN 0.288 nan 8.240 nan 0.000 0.528 675 F N 5.508 125.360 119.950 -0.163 0.000 2.382 675 F HA 0.527 5.054 4.527 -0.000 0.000 0.361 675 F C -0.536 175.109 175.800 -0.258 0.000 1.109 675 F CA -1.561 56.313 58.000 -0.211 0.000 1.031 675 F CB 0.340 39.237 39.000 -0.172 0.000 1.234 675 F HN 0.429 nan 8.300 nan 0.000 0.445 676 I N 5.061 125.086 120.570 -0.908 0.000 2.452 676 I HA 0.073 4.243 4.170 -0.000 0.000 0.287 676 I C -0.337 174.982 176.117 -1.330 0.000 1.079 676 I CA -0.057 60.710 61.300 -0.888 0.000 1.387 676 I CB 0.579 38.129 38.000 -0.750 0.000 1.404 676 I HN 0.496 nan 8.210 nan 0.000 0.522 677 D N 6.423 126.324 120.400 -0.831 0.000 2.456 677 D HA 0.207 4.847 4.640 -0.000 0.000 0.219 677 D C 0.659 176.825 176.300 -0.224 0.000 1.126 677 D CA -0.239 53.385 54.000 -0.627 0.000 0.890 677 D CB 0.520 41.202 40.800 -0.198 0.000 1.025 677 D HN 0.197 nan 8.370 nan 0.000 0.511 678 F N 2.354 122.202 119.950 -0.170 0.000 2.051 678 F HA -0.034 4.493 4.527 -0.000 0.000 0.296 678 F C 2.413 178.217 175.800 0.007 0.000 1.122 678 F CA 0.800 58.774 58.000 -0.043 0.000 1.201 678 F CB -0.745 38.247 39.000 -0.013 0.000 0.978 678 F HN 0.367 nan 8.300 nan 0.000 0.472 679 K N 0.914 121.446 120.400 0.220 0.000 2.293 679 K HA -0.284 4.036 4.320 -0.000 0.000 0.204 679 K C 2.162 178.802 176.600 0.065 0.000 1.045 679 K CA 1.528 57.898 56.287 0.138 0.000 0.933 679 K CB -0.154 32.419 32.500 0.122 0.000 0.736 679 K HN 0.223 nan 8.250 nan 0.000 0.463 680 K N -0.345 120.063 120.400 0.013 0.000 2.001 680 K HA -0.207 4.113 4.320 -0.000 0.000 0.214 680 K C 0.909 177.386 176.600 -0.204 0.000 1.050 680 K CA 1.854 58.054 56.287 -0.144 0.000 0.934 680 K CB -0.157 32.195 32.500 -0.247 0.000 0.718 680 K HN 0.175 nan 8.250 nan 0.000 0.443 681 Y N -0.204 120.126 120.300 0.050 0.000 2.571 681 Y HA 0.181 4.731 4.550 -0.000 0.000 0.275 681 Y C 0.278 176.200 175.900 0.037 0.000 1.179 681 Y CA -0.328 57.793 58.100 0.035 0.000 1.242 681 Y CB 0.271 38.746 38.460 0.026 0.000 1.126 681 Y HN 0.174 nan 8.280 nan 0.000 0.524 682 N N 0.957 119.756 118.700 0.165 0.000 2.546 682 N HA 0.046 4.786 4.740 -0.000 0.000 0.286 682 N C -0.980 174.581 175.510 0.086 0.000 1.259 682 N CA 0.124 53.246 53.050 0.119 0.000 0.939 682 N CB -0.383 38.174 38.487 0.117 0.000 1.243 682 N HN -0.003 nan 8.380 nan 0.000 0.511 683 D N 1.609 122.060 120.400 0.085 0.000 2.803 683 D HA -0.217 4.423 4.640 -0.000 0.000 0.233 683 D C -0.152 176.171 176.300 0.037 0.000 1.182 683 D CA 0.769 54.802 54.000 0.055 0.000 0.726 683 D CB -0.586 40.242 40.800 0.046 0.000 0.987 683 D HN 0.600 nan 8.370 nan 0.000 0.412 684 K N -2.142 118.275 120.400 0.028 0.000 3.185 684 K HA -0.242 4.078 4.320 -0.000 0.000 0.298 684 K C 0.450 177.071 176.600 0.035 0.000 1.178 684 K CA 0.917 57.217 56.287 0.021 0.000 0.882 684 K CB -0.880 31.626 32.500 0.011 0.000 1.218 684 K HN 0.472 nan 8.250 nan 0.000 0.454 685 L N 0.599 121.852 121.223 0.050 0.000 2.334 685 L HA 0.521 4.861 4.340 -0.000 0.000 0.273 685 L C -1.986 174.939 176.870 0.092 0.000 1.013 685 L CA -2.374 52.501 54.840 0.057 0.000 0.816 685 L CB 1.417 43.501 42.059 0.042 0.000 1.278 685 L HN -0.195 nan 8.230 nan 0.000 0.431 686 P HA 0.200 nan 4.420 nan 0.000 0.278 686 P C -0.699 176.697 177.300 0.160 0.000 1.266 686 P CA -0.639 62.553 63.100 0.153 0.000 0.807 686 P CB 1.062 32.850 31.700 0.146 0.000 1.094 687 L N 1.003 122.332 121.223 0.177 0.000 2.525 687 L HA -0.027 4.313 4.340 -0.000 0.000 0.278 687 L C 0.528 177.510 176.870 0.187 0.000 1.218 687 L CA 0.137 55.053 54.840 0.126 0.000 0.878 687 L CB -0.531 41.537 42.059 0.016 0.000 1.127 687 L HN 0.410 nan 8.230 nan 0.000 0.492 688 Y N 5.349 125.673 120.300 0.040 0.000 2.434 688 Y HA 0.455 5.005 4.550 -0.000 0.000 0.341 688 Y C -0.223 175.713 175.900 0.060 0.000 0.965 688 Y CA -0.994 57.134 58.100 0.047 0.000 1.205 688 Y CB 0.477 38.964 38.460 0.045 0.000 1.121 688 Y HN 0.330 nan 8.280 nan 0.000 0.507 689 I N 5.847 126.296 120.570 -0.202 0.000 2.330 689 I HA 0.146 4.316 4.170 -0.000 0.000 0.286 689 I C 0.483 176.317 176.117 -0.471 0.000 1.025 689 I CA -0.353 60.805 61.300 -0.238 0.000 1.197 689 I CB 1.238 39.189 38.000 -0.082 0.000 1.358 689 I HN 0.702 nan 8.210 nan 0.000 0.467 690 S N 3.900 119.237 115.700 -0.605 0.000 2.685 690 S HA 0.213 4.683 4.470 -0.000 0.000 0.240 690 S C 0.227 174.490 174.600 -0.562 0.000 0.967 690 S CA -0.416 57.439 58.200 -0.575 0.000 1.009 690 S CB -0.458 62.450 63.200 -0.486 0.000 0.776 690 S HN 0.749 nan 8.310 nan 0.000 0.467 691 N N 0.607 118.924 118.700 -0.638 0.000 4.389 691 N HA 0.153 4.893 4.740 -0.000 0.000 0.182 691 N C -3.067 172.200 175.510 -0.405 0.000 1.101 691 N CA -0.842 51.835 53.050 -0.623 0.000 1.036 691 N CB 0.977 38.837 38.487 -1.046 0.000 1.596 691 N HN -0.216 nan 8.380 nan 0.000 0.880 692 P HA -0.159 nan 4.420 nan 0.000 0.219 692 P C 0.552 177.933 177.300 0.135 0.000 1.153 692 P CA 1.384 64.526 63.100 0.070 0.000 0.865 692 P CB 0.219 32.008 31.700 0.148 0.000 0.788 693 N N -2.808 115.938 118.700 0.077 0.000 2.449 693 N HA -0.029 4.711 4.740 -0.000 0.000 0.191 693 N C -0.039 175.591 175.510 0.199 0.000 1.161 693 N CA 0.406 53.545 53.050 0.147 0.000 0.863 693 N CB -0.134 38.439 38.487 0.143 0.000 0.980 693 N HN 0.205 nan 8.380 nan 0.000 0.458 694 Y N 1.853 122.133 120.300 -0.034 0.000 2.335 694 Y HA 0.200 4.749 4.550 -0.000 0.000 0.331 694 Y C 0.963 176.806 175.900 -0.095 0.000 1.094 694 Y CA -0.843 57.219 58.100 -0.064 0.000 1.253 694 Y CB 0.383 38.796 38.460 -0.078 0.000 1.203 694 Y HN -0.244 nan 8.280 nan 0.000 0.508 695 K N 1.641 122.061 120.400 0.033 0.000 2.098 695 K HA 0.529 4.849 4.320 -0.000 0.000 0.257 695 K C -0.795 175.760 176.600 -0.075 0.000 0.999 695 K CA -0.701 55.546 56.287 -0.067 0.000 0.924 695 K CB 1.088 33.534 32.500 -0.091 0.000 1.028 695 K HN 0.281 nan 8.250 nan 0.000 0.466 696 V N 2.861 122.699 119.914 -0.126 0.000 2.260 696 V HA 0.105 4.225 4.120 -0.000 0.000 0.263 696 V C -0.584 175.450 176.094 -0.101 0.000 1.036 696 V CA -0.803 61.433 62.300 -0.106 0.000 0.874 696 V CB -0.178 31.604 31.823 -0.069 0.000 1.116 696 V HN 0.742 nan 8.190 nan 0.000 0.454 697 N N 1.579 120.256 118.700 -0.039 0.000 2.441 697 N HA 0.383 5.123 4.740 -0.000 0.000 0.251 697 N C -0.726 174.931 175.510 0.245 0.000 1.242 697 N CA -0.088 53.017 53.050 0.090 0.000 0.898 697 N CB 1.422 40.086 38.487 0.295 0.000 1.100 697 N HN 0.308 nan 8.380 nan 0.000 0.443 698 V N 2.831 122.962 119.914 0.361 0.000 2.488 698 V HA 0.245 4.365 4.120 -0.000 0.000 0.293 698 V C -1.127 175.243 176.094 0.460 0.000 1.027 698 V CA -0.712 61.864 62.300 0.459 0.000 0.862 698 V CB 0.364 32.501 31.823 0.525 0.000 1.008 698 V HN 0.519 nan 8.190 nan 0.000 0.428 699 Y N 2.290 122.674 120.300 0.139 0.000 2.432 699 Y HA 0.843 5.393 4.550 -0.000 0.000 0.322 699 Y C 0.550 176.480 175.900 0.051 0.000 1.246 699 Y CA -1.242 56.896 58.100 0.064 0.000 1.268 699 Y CB 1.687 40.153 38.460 0.011 0.000 1.276 699 Y HN 0.681 nan 8.280 nan 0.000 0.499 700 A N 0.797 123.625 122.820 0.014 0.000 2.365 700 A HA 0.794 5.114 4.320 -0.000 0.000 0.318 700 A C -1.668 175.788 177.584 -0.214 0.000 1.091 700 A CA -0.708 51.126 52.037 -0.338 0.000 0.763 700 A CB 1.101 19.805 19.000 -0.492 0.000 1.248 700 A HN 0.469 nan 8.150 nan 0.000 0.442 701 V N 2.430 122.187 119.914 -0.262 0.000 2.378 701 V HA 0.437 4.557 4.120 -0.000 0.000 0.288 701 V C 0.674 176.686 176.094 -0.138 0.000 1.016 701 V CA -0.189 62.028 62.300 -0.138 0.000 0.840 701 V CB 1.412 33.186 31.823 -0.083 0.000 0.994 701 V HN 1.106 nan 8.190 nan 0.000 0.431 702 T N 1.615 116.105 114.554 -0.106 0.000 2.930 702 T HA 0.170 4.520 4.350 -0.000 0.000 0.306 702 T C 1.028 175.684 174.700 -0.074 0.000 1.045 702 T CA -0.277 61.766 62.100 -0.095 0.000 1.134 702 T CB 0.732 69.540 68.868 -0.100 0.000 0.961 702 T HN 0.631 nan 8.240 nan 0.000 0.545 703 K N 1.074 121.433 120.400 -0.069 0.000 2.211 703 K HA -0.137 4.183 4.320 -0.000 0.000 0.204 703 K C 2.125 178.705 176.600 -0.033 0.000 1.047 703 K CA 1.735 57.994 56.287 -0.047 0.000 0.935 703 K CB -0.105 32.367 32.500 -0.048 0.000 0.728 703 K HN 0.926 nan 8.250 nan 0.000 0.452 704 E N 0.131 120.308 120.200 -0.038 0.000 2.526 704 E HA -0.102 4.248 4.350 -0.000 0.000 0.198 704 E C 0.516 177.110 176.600 -0.010 0.000 1.091 704 E CA 0.775 57.165 56.400 -0.017 0.000 0.880 704 E CB -0.088 29.606 29.700 -0.009 0.000 0.873 704 E HN 0.398 nan 8.360 nan 0.000 0.527 705 N N -0.369 118.321 118.700 -0.017 0.000 2.266 705 N HA 0.027 4.767 4.740 -0.000 0.000 0.217 705 N C -0.459 175.049 175.510 -0.003 0.000 1.211 705 N CA -0.111 52.933 53.050 -0.010 0.000 0.881 705 N CB 0.869 39.346 38.487 -0.016 0.000 1.153 705 N HN -0.071 nan 8.380 nan 0.000 0.489 706 T N 2.773 117.325 114.554 -0.004 0.000 2.946 706 T HA 0.088 4.438 4.350 -0.000 0.000 0.312 706 T C 0.370 175.089 174.700 0.032 0.000 1.066 706 T CA 0.322 62.430 62.100 0.013 0.000 1.138 706 T CB 0.228 69.100 68.868 0.008 0.000 1.014 706 T HN 0.161 nan 8.240 nan 0.000 0.544 707 I N 2.019 122.629 120.570 0.067 0.000 2.321 707 I HA 0.392 4.562 4.170 -0.000 0.000 0.291 707 I C 1.283 177.495 176.117 0.159 0.000 0.998 707 I CA -0.989 60.355 61.300 0.073 0.000 1.227 707 I CB 0.922 38.941 38.000 0.032 0.000 1.368 707 I HN 0.704 nan 8.210 nan 0.000 0.466 708 I N 2.711 123.338 120.570 0.096 0.000 2.546 708 I HA 0.047 4.217 4.170 -0.000 0.000 0.255 708 I C 0.194 176.434 176.117 0.205 0.000 1.163 708 I CA 0.703 62.084 61.300 0.134 0.000 1.457 708 I CB -0.577 37.461 38.000 0.063 0.000 1.092 708 I HN 0.837 nan 8.210 nan 0.000 0.434 709 N N -0.896 117.796 118.700 -0.014 0.000 2.972 709 N HA 0.529 5.269 4.740 -0.000 0.000 0.262 709 N C -2.732 172.387 175.510 -0.651 0.000 1.478 709 N CA -1.634 51.241 53.050 -0.291 0.000 0.841 709 N CB 0.246 38.666 38.487 -0.112 0.000 1.512 709 N HN -0.279 nan 8.380 nan 0.000 0.548 710 P HA 0.160 nan 4.420 nan 0.000 0.309 710 P C -0.187 176.956 177.300 -0.262 0.000 1.423 710 P CA 0.453 63.252 63.100 -0.502 0.000 0.814 710 P CB 0.068 31.569 31.700 -0.332 0.000 1.900 711 S N -2.928 112.670 115.700 -0.170 0.000 3.576 711 S HA 0.284 4.753 4.470 -0.000 0.000 0.321 711 S C -0.099 174.456 174.600 -0.075 0.000 1.174 711 S CA -0.710 57.425 58.200 -0.109 0.000 1.102 711 S CB 0.282 63.426 63.200 -0.092 0.000 1.467 711 S HN 0.198 nan 8.310 nan 0.000 0.701 712 E N 1.019 121.185 120.200 -0.057 0.000 2.423 712 E HA 0.275 4.625 4.350 -0.000 0.000 0.198 712 E C -0.166 176.411 176.600 -0.037 0.000 1.038 712 E CA 0.026 56.401 56.400 -0.042 0.000 1.011 712 E CB -0.237 29.443 29.700 -0.033 0.000 1.118 712 E HN 0.620 nan 8.360 nan 0.000 0.451 713 N N -0.267 118.406 118.700 -0.044 0.000 2.036 713 N HA 0.021 4.761 4.740 -0.000 0.000 0.228 713 N C 0.666 176.152 175.510 -0.039 0.000 1.368 713 N CA 0.390 53.418 53.050 -0.037 0.000 0.846 713 N CB 0.822 39.287 38.487 -0.036 0.000 1.145 713 N HN 0.163 nan 8.380 nan 0.000 0.502 714 G N 2.071 110.841 108.800 -0.051 0.000 2.341 714 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.292 714 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.292 714 G C -0.455 174.415 174.900 -0.049 0.000 1.021 714 G CA 0.923 45.993 45.100 -0.050 0.000 0.905 714 G HN 0.550 nan 8.290 nan 0.000 0.508 715 D N -0.900 119.460 120.400 -0.066 0.000 2.193 715 D HA 0.667 5.306 4.640 -0.000 0.000 0.249 715 D C 1.385 177.640 176.300 -0.075 0.000 1.034 715 D CA 0.271 54.239 54.000 -0.054 0.000 0.902 715 D CB 0.992 41.763 40.800 -0.049 0.000 1.182 715 D HN 0.224 nan 8.370 nan 0.000 0.436 716 T N -1.584 112.965 114.554 -0.008 0.000 3.262 716 T HA 0.210 4.560 4.350 -0.000 0.000 0.300 716 T C 0.444 175.208 174.700 0.107 0.000 0.959 716 T CA -0.400 61.751 62.100 0.084 0.000 0.936 716 T CB -0.525 68.475 68.868 0.220 0.000 1.169 716 T HN 0.285 nan 8.240 nan 0.000 0.532 717 S N 1.686 117.405 115.700 0.033 0.000 2.600 717 S HA 0.318 4.788 4.470 -0.000 0.000 0.265 717 S C 1.186 175.791 174.600 0.008 0.000 1.325 717 S CA 0.103 58.310 58.200 0.011 0.000 1.002 717 S CB 0.841 64.033 63.200 -0.012 0.000 0.921 717 S HN 0.461 nan 8.310 nan 0.000 0.554 718 T N -0.999 113.543 114.554 -0.019 0.000 3.434 718 T HA 0.184 4.534 4.350 -0.000 0.000 0.249 718 T C 0.075 174.746 174.700 -0.049 0.000 1.050 718 T CA -0.567 61.512 62.100 -0.034 0.000 0.952 718 T CB -0.983 67.844 68.868 -0.068 0.000 1.046 718 T HN 0.476 nan 8.240 nan 0.000 0.590 719 N N 0.866 119.544 118.700 -0.036 0.000 2.473 719 N HA 0.536 5.276 4.740 -0.000 0.000 0.291 719 N C 1.191 176.686 175.510 -0.025 0.000 1.083 719 N CA 0.868 53.895 53.050 -0.037 0.000 0.951 719 N CB 1.563 40.029 38.487 -0.034 0.000 1.164 719 N HN 0.466 nan 8.380 nan 0.000 0.480 720 G N 2.092 110.880 108.800 -0.020 0.000 4.391 720 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.210 720 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.210 720 G C 0.152 175.048 174.900 -0.007 0.000 1.547 720 G CA -0.382 44.710 45.100 -0.014 0.000 1.103 720 G HN 0.581 nan 8.290 nan 0.000 0.637 721 I N 2.941 123.507 120.570 -0.007 0.000 3.417 721 I HA -0.090 4.080 4.170 -0.000 0.000 0.317 721 I C 1.115 177.234 176.117 0.004 0.000 1.257 721 I CA 0.882 62.181 61.300 -0.001 0.000 1.379 721 I CB 0.124 38.124 38.000 0.001 0.000 1.419 721 I HN 0.357 nan 8.210 nan 0.000 0.507 722 K N 8.807 129.211 120.400 0.006 0.000 2.250 722 K HA 0.028 4.348 4.320 -0.000 0.000 0.277 722 K C 0.221 176.835 176.600 0.023 0.000 1.091 722 K CA -0.199 56.097 56.287 0.015 0.000 1.046 722 K CB 0.248 32.752 32.500 0.007 0.000 0.982 722 K HN 0.462 nan 8.250 nan 0.000 0.429 723 K N 3.589 124.029 120.400 0.068 0.000 2.109 723 K HA 0.441 4.761 4.320 -0.000 0.000 0.243 723 K C -0.270 176.394 176.600 0.107 0.000 1.006 723 K CA -0.777 55.584 56.287 0.124 0.000 0.917 723 K CB 1.132 33.786 32.500 0.257 0.000 1.081 723 K HN 0.309 nan 8.250 nan 0.000 0.468 724 I N 1.833 122.427 120.570 0.041 0.000 2.478 724 I HA 0.129 4.299 4.170 -0.000 0.000 0.287 724 I C -0.797 175.163 176.117 -0.262 0.000 1.042 724 I CA -1.323 59.917 61.300 -0.100 0.000 1.067 724 I CB 1.794 39.730 38.000 -0.106 0.000 1.233 724 I HN 0.505 nan 8.210 nan 0.000 0.431 725 L N 7.755 128.684 121.223 -0.489 0.000 2.456 725 L HA 0.184 4.524 4.340 -0.000 0.000 0.272 725 L C 0.342 177.034 176.870 -0.296 0.000 1.189 725 L CA 0.762 55.211 54.840 -0.651 0.000 0.846 725 L CB 0.714 42.386 42.059 -0.645 0.000 1.111 725 L HN 0.699 nan 8.230 nan 0.000 0.475 726 I N 1.711 122.172 120.570 -0.182 0.000 4.864 726 I HA 0.512 4.682 4.170 -0.000 0.000 0.337 726 I C -0.405 175.788 176.117 0.127 0.000 1.283 726 I CA -0.082 61.168 61.300 -0.084 0.000 1.350 726 I CB 0.227 38.038 38.000 -0.315 0.000 1.412 726 I HN 0.398 nan 8.210 nan 0.000 0.487 727 F N 1.031 120.955 119.950 -0.043 0.000 2.650 727 F HA 0.746 5.273 4.527 -0.000 0.000 0.310 727 F C -1.068 174.729 175.800 -0.005 0.000 1.112 727 F CA -0.765 57.241 58.000 0.010 0.000 0.986 727 F CB 1.858 40.901 39.000 0.071 0.000 1.285 727 F HN -0.122 nan 8.300 nan 0.000 0.440 728 S N 5.640 120.771 115.700 -0.949 0.000 2.548 728 S HA 0.394 4.864 4.470 -0.000 0.000 0.168 728 S C -1.896 172.276 174.600 -0.713 0.000 1.068 728 S CA -0.710 57.021 58.200 -0.782 0.000 1.129 728 S CB -0.052 62.940 63.200 -0.347 0.000 1.435 728 S HN 0.547 nan 8.310 nan 0.000 0.410 729 K N 2.472 122.308 120.400 -0.940 0.000 2.164 729 K HA 0.512 4.832 4.320 -0.000 0.000 0.258 729 K C 0.223 176.630 176.600 -0.320 0.000 0.951 729 K CA -0.773 55.239 56.287 -0.459 0.000 0.844 729 K CB 1.513 33.873 32.500 -0.233 0.000 1.099 729 K HN 0.488 nan 8.250 nan 0.000 0.435 730 K N -0.144 120.062 120.400 -0.323 0.000 2.185 730 K HA 0.028 4.348 4.320 -0.000 0.000 0.245 730 K C 1.658 178.082 176.600 -0.294 0.000 1.035 730 K CA 0.903 56.992 56.287 -0.329 0.000 0.847 730 K CB -0.042 32.140 32.500 -0.530 0.000 1.056 730 K HN 0.750 nan 8.250 nan 0.000 0.518 731 G N -0.029 108.650 108.800 -0.201 0.000 2.421 731 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.216 731 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.216 731 G C 1.313 176.171 174.900 -0.070 0.000 1.171 731 G CA 1.447 46.495 45.100 -0.087 0.000 0.775 731 G HN 0.771 nan 8.290 nan 0.000 0.543 732 Y N 0.240 120.542 120.300 0.004 0.000 2.516 732 Y HA 0.319 4.869 4.550 -0.000 0.000 0.291 732 Y C 2.115 178.033 175.900 0.031 0.000 1.131 732 Y CA 0.835 58.941 58.100 0.010 0.000 1.281 732 Y CB -0.258 38.200 38.460 -0.004 0.000 1.013 732 Y HN 0.308 nan 8.280 nan 0.000 0.554 733 E N 0.720 120.698 120.200 -0.370 0.000 2.371 733 E HA 0.020 4.370 4.350 -0.000 0.000 0.194 733 E C 1.673 178.280 176.600 0.011 0.000 1.012 733 E CA 0.495 56.809 56.400 -0.143 0.000 0.860 733 E CB 0.085 29.622 29.700 -0.271 0.000 0.811 733 E HN 0.549 nan 8.360 nan 0.000 0.502 734 I N 0.677 121.261 120.570 0.023 0.000 2.479 734 I HA -0.019 4.151 4.170 -0.000 0.000 0.226 734 I C 1.454 177.639 176.117 0.113 0.000 1.060 734 I CA 0.902 62.274 61.300 0.120 0.000 1.380 734 I CB -0.882 37.201 38.000 0.139 0.000 1.192 734 I HN 0.188 nan 8.210 nan 0.000 0.411 735 G N 0.000 108.861 108.800 0.102 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 45.157 45.100 0.094 0.000 0.502 735 G HN 0.000 nan 8.290 nan 0.000 0.925