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_J 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 0.000 176.331 176.300 0.052 0.000 0.893 592 R CA 0.000 55.955 56.100 -0.241 0.000 0.921 592 R CB 0.000 30.021 30.300 -0.465 0.000 0.687 593 D N 1.306 121.906 120.400 0.334 0.000 2.263 593 D HA -0.122 4.518 4.640 -0.001 0.000 0.208 593 D C 1.682 178.082 176.300 0.167 0.000 0.971 593 D CA 2.899 57.049 54.000 0.251 0.000 0.867 593 D CB 0.219 41.184 40.800 0.274 0.000 0.929 593 D HN 1.478 nan 8.370 nan 0.000 0.492 594 K N -2.158 118.395 120.400 0.254 0.000 3.606 594 K HA -0.344 3.975 4.320 -0.001 0.000 0.289 594 K C 1.787 178.462 176.600 0.124 0.000 1.221 594 K CA 2.561 58.939 56.287 0.151 0.000 1.028 594 K CB -2.761 29.771 32.500 0.053 0.000 1.299 594 K HN 0.579 nan 8.250 nan 0.000 0.454 595 R N -0.568 119.982 120.500 0.083 0.000 2.064 595 R HA 0.615 4.954 4.340 -0.001 0.000 0.221 595 R C 1.426 177.743 176.300 0.028 0.000 1.136 595 R CA 1.160 57.232 56.100 -0.047 0.000 0.980 595 R CB -0.365 29.780 30.300 -0.258 0.000 0.876 595 R HN 0.801 nan 8.270 nan 0.000 0.437 596 F N 1.492 121.522 119.950 0.134 0.000 2.450 596 F HA 0.275 4.802 4.527 -0.001 0.000 0.339 596 F C 0.870 176.725 175.800 0.090 0.000 1.146 596 F CA -0.406 57.567 58.000 -0.045 0.000 1.267 596 F CB 0.731 39.434 39.000 -0.494 0.000 1.178 596 F HN 0.300 nan 8.300 nan 0.000 0.585 597 H N 3.060 122.145 119.070 0.026 0.000 2.685 597 H HA 0.173 4.728 4.556 -0.001 0.000 0.286 597 H C -0.460 174.845 175.328 -0.039 0.000 1.102 597 H CA -0.720 55.363 56.048 0.059 0.000 1.254 597 H CB 0.388 30.183 29.762 0.055 0.000 1.397 597 H HN 0.521 nan 8.280 nan 0.000 0.473 598 Y N 2.121 122.533 120.300 0.188 0.000 2.926 598 Y HA -0.052 4.497 4.550 -0.001 0.000 0.506 598 Y C 1.460 177.406 175.900 0.076 0.000 1.476 598 Y CA 0.339 58.503 58.100 0.107 0.000 2.159 598 Y CB 0.400 38.908 38.460 0.081 0.000 1.794 598 Y HN 0.707 nan 8.280 nan 0.000 0.668 599 D N -2.151 118.397 120.400 0.248 0.000 4.333 599 D HA 0.075 4.714 4.640 -0.001 0.000 0.374 599 D C -1.182 175.180 176.300 0.102 0.000 1.668 599 D CA -0.797 53.283 54.000 0.134 0.000 0.956 599 D CB 0.328 41.183 40.800 0.090 0.000 1.496 599 D HN 0.200 nan 8.370 nan 0.000 0.599 600 R N 0.364 120.904 120.500 0.068 0.000 2.583 600 R HA 0.385 4.724 4.340 -0.001 0.000 0.268 600 R C 0.647 176.977 176.300 0.051 0.000 1.101 600 R CA 0.619 56.748 56.100 0.049 0.000 1.180 600 R CB -0.645 29.675 30.300 0.034 0.000 1.128 600 R HN 0.542 nan 8.270 nan 0.000 0.568 601 N N 1.160 119.883 118.700 0.038 0.000 2.857 601 N HA -0.327 4.413 4.740 -0.001 0.000 0.242 601 N C -0.822 174.719 175.510 0.051 0.000 0.983 601 N CA 1.346 54.417 53.050 0.035 0.000 0.934 601 N CB -1.062 37.443 38.487 0.030 0.000 1.115 601 N HN 0.863 nan 8.380 nan 0.000 0.593 602 N N -0.167 118.575 118.700 0.070 0.000 2.716 602 N HA -0.221 4.519 4.740 -0.001 0.000 0.250 602 N C 0.163 175.778 175.510 0.175 0.000 1.033 602 N CA 1.269 54.382 53.050 0.104 0.000 0.727 602 N CB -0.929 37.583 38.487 0.041 0.000 0.950 602 N HN 0.551 nan 8.380 nan 0.000 0.541 603 I N -0.077 120.586 120.570 0.155 0.000 4.760 603 I HA 0.592 4.761 4.170 -0.001 0.000 0.197 603 I C 0.814 176.970 176.117 0.064 0.000 1.545 603 I CA -0.584 60.778 61.300 0.104 0.000 1.246 603 I CB 0.441 38.456 38.000 0.025 0.000 1.667 603 I HN 0.117 nan 8.210 nan 0.000 0.669 604 A N -0.102 122.648 122.820 -0.116 0.000 2.427 604 A HA 0.657 4.976 4.320 -0.001 0.000 0.298 604 A C -0.540 176.920 177.584 -0.207 0.000 1.036 604 A CA -0.293 51.550 52.037 -0.323 0.000 0.701 604 A CB 1.659 20.314 19.000 -0.576 0.000 1.250 604 A HN 0.349 nan 8.150 nan 0.000 0.412 605 V N 0.758 120.578 119.914 -0.157 0.000 3.392 605 V HA 0.583 4.702 4.120 -0.001 0.000 0.294 605 V C 0.658 176.702 176.094 -0.082 0.000 1.561 605 V CA 0.396 62.642 62.300 -0.089 0.000 1.056 605 V CB 0.309 32.114 31.823 -0.029 0.000 0.882 605 V HN 1.860 nan 8.190 nan 0.000 0.440 606 G N -0.018 108.725 108.800 -0.094 0.000 2.351 606 G HA2 0.605 4.564 3.960 -0.001 0.000 0.296 606 G HA3 0.605 4.564 3.960 -0.001 0.000 0.296 606 G C -0.799 174.027 174.900 -0.123 0.000 1.685 606 G CA 0.202 45.242 45.100 -0.101 0.000 0.936 606 G HN 0.438 nan 8.290 nan 0.000 0.714 607 A N 0.989 123.777 122.820 -0.053 0.000 2.869 607 A HA 0.906 5.225 4.320 -0.001 0.000 0.244 607 A C -0.158 177.225 177.584 -0.336 0.000 1.374 607 A CA -0.628 51.354 52.037 -0.091 0.000 0.913 607 A CB 0.676 19.667 19.000 -0.014 0.000 1.589 607 A HN 0.611 nan 8.150 nan 0.000 0.485 608 D N 0.008 120.346 120.400 -0.104 0.000 2.264 608 D HA 0.193 4.832 4.640 -0.001 0.000 0.249 608 D C 0.670 176.940 176.300 -0.049 0.000 1.070 608 D CA -0.106 53.885 54.000 -0.016 0.000 0.912 608 D CB 1.314 42.153 40.800 0.065 0.000 1.193 608 D HN 0.603 nan 8.370 nan 0.000 0.427 609 E N 0.879 121.056 120.200 -0.038 0.000 2.068 609 E HA -0.211 4.138 4.350 -0.001 0.000 0.207 609 E C 1.722 178.307 176.600 -0.024 0.000 1.032 609 E CA 1.624 58.002 56.400 -0.037 0.000 0.839 609 E CB 0.028 29.708 29.700 -0.033 0.000 0.758 609 E HN 0.321 nan 8.360 nan 0.000 0.457 610 S N 0.014 115.704 115.700 -0.018 0.000 2.461 610 S HA -0.160 4.310 4.470 -0.001 0.000 0.246 610 S C 1.906 176.500 174.600 -0.010 0.000 1.007 610 S CA 0.927 59.120 58.200 -0.012 0.000 0.976 610 S CB -0.131 63.062 63.200 -0.012 0.000 0.763 610 S HN 0.086 nan 8.310 nan 0.000 0.508 611 V N 0.446 120.346 119.914 -0.023 0.000 2.446 611 V HA -0.030 4.089 4.120 -0.001 0.000 0.244 611 V C 2.225 178.340 176.094 0.034 0.000 1.039 611 V CA 0.948 63.229 62.300 -0.031 0.000 1.045 611 V CB -0.501 31.257 31.823 -0.109 0.000 0.681 611 V HN 0.359 nan 8.190 nan 0.000 0.459 612 V N 0.092 120.038 119.914 0.053 0.000 2.307 612 V HA -0.234 3.885 4.120 -0.001 0.000 0.245 612 V C 2.423 178.634 176.094 0.195 0.000 1.045 612 V CA 1.885 64.267 62.300 0.136 0.000 1.024 612 V CB -0.751 31.108 31.823 0.060 0.000 0.651 612 V HN 0.506 nan 8.190 nan 0.000 0.449 613 K N 0.016 120.466 120.400 0.084 0.000 2.074 613 K HA -0.268 4.051 4.320 -0.001 0.000 0.209 613 K C 2.186 178.860 176.600 0.123 0.000 1.048 613 K CA 1.820 58.155 56.287 0.079 0.000 0.926 613 K CB -0.221 32.289 32.500 0.017 0.000 0.713 613 K HN 0.313 nan 8.250 nan 0.000 0.444 614 E N 0.754 121.008 120.200 0.089 0.000 2.265 614 E HA -0.109 4.241 4.350 -0.001 0.000 0.196 614 E C 1.555 178.202 176.600 0.077 0.000 0.996 614 E CA 1.172 57.613 56.400 0.068 0.000 0.832 614 E CB -0.037 29.684 29.700 0.035 0.000 0.756 614 E HN 0.323 nan 8.360 nan 0.000 0.491 615 A N -0.428 122.457 122.820 0.109 0.000 1.855 615 A HA -0.079 4.240 4.320 -0.001 0.000 0.213 615 A C 1.500 179.057 177.584 -0.044 0.000 1.195 615 A CA 1.293 53.335 52.037 0.009 0.000 0.610 615 A CB -0.705 18.259 19.000 -0.060 0.000 0.837 615 A HN 0.354 nan 8.150 nan 0.000 0.444 616 H N -0.800 118.313 119.070 0.071 0.000 2.553 616 H HA 0.114 4.669 4.556 -0.001 0.000 0.269 616 H C 1.706 177.076 175.328 0.071 0.000 1.011 616 H CA 0.804 56.897 56.048 0.075 0.000 1.150 616 H CB -0.112 29.721 29.762 0.119 0.000 1.339 616 H HN 0.487 nan 8.280 nan 0.000 0.604 617 R N 1.641 122.233 120.500 0.154 0.000 2.127 617 R HA -0.120 4.219 4.340 -0.001 0.000 0.238 617 R C 0.353 176.706 176.300 0.087 0.000 1.134 617 R CA 1.194 57.359 56.100 0.109 0.000 0.975 617 R CB 0.053 30.396 30.300 0.072 0.000 0.865 617 R HN 0.425 nan 8.270 nan 0.000 0.447 618 E N 0.176 120.412 120.200 0.060 0.000 2.092 618 E HA 0.246 4.595 4.350 -0.001 0.000 0.271 618 E C -1.391 175.225 176.600 0.027 0.000 0.919 618 E CA -0.620 55.803 56.400 0.040 0.000 0.760 618 E CB 1.226 30.937 29.700 0.018 0.000 1.106 618 E HN 0.009 nan 8.360 nan 0.000 0.408 619 V N 6.948 126.882 119.914 0.034 0.000 2.370 619 V HA 0.131 4.250 4.120 -0.001 0.000 0.279 619 V C 1.013 177.102 176.094 -0.009 0.000 1.029 619 V CA -0.518 61.779 62.300 -0.006 0.000 0.870 619 V CB 1.328 33.146 31.823 -0.008 0.000 0.984 619 V HN 0.817 nan 8.190 nan 0.000 0.451 620 I N 3.117 123.670 120.570 -0.028 0.000 3.226 620 I HA 0.176 4.345 4.170 -0.001 0.000 0.277 620 I C 0.819 176.926 176.117 -0.017 0.000 1.243 620 I CA 0.904 62.193 61.300 -0.017 0.000 1.459 620 I CB -0.535 37.453 38.000 -0.020 0.000 1.093 620 I HN 0.750 nan 8.210 nan 0.000 0.453 621 N N 0.846 119.523 118.700 -0.038 0.000 3.134 621 N HA 0.014 4.753 4.740 -0.001 0.000 0.235 621 N C -1.460 174.007 175.510 -0.072 0.000 1.092 621 N CA 0.050 53.084 53.050 -0.027 0.000 1.038 621 N CB 1.671 40.154 38.487 -0.007 0.000 1.684 621 N HN -0.033 nan 8.380 nan 0.000 0.551 622 S N 0.996 116.675 115.700 -0.035 0.000 2.571 622 S HA 0.851 5.320 4.470 -0.001 0.000 0.284 622 S C -0.697 173.947 174.600 0.074 0.000 1.128 622 S CA -0.396 57.777 58.200 -0.046 0.000 0.970 622 S CB 1.464 64.629 63.200 -0.058 0.000 1.039 622 S HN 0.848 nan 8.310 nan 0.000 0.485 623 S N 0.289 116.060 115.700 0.117 0.000 2.671 623 S HA 0.578 5.047 4.470 -0.001 0.000 0.277 623 S C 0.553 175.325 174.600 0.287 0.000 1.165 623 S CA -0.186 58.114 58.200 0.166 0.000 0.822 623 S CB 0.632 63.904 63.200 0.120 0.000 1.150 623 S HN 1.329 nan 8.310 nan 0.000 0.479 624 T N -1.709 112.994 114.554 0.248 0.000 3.320 624 T HA 0.198 4.547 4.350 -0.001 0.000 0.258 624 T C 0.585 175.503 174.700 0.363 0.000 1.176 624 T CA 0.849 63.123 62.100 0.290 0.000 1.037 624 T CB -0.676 68.304 68.868 0.186 0.000 0.958 624 T HN 0.703 nan 8.240 nan 0.000 0.545 625 E N 0.012 120.397 120.200 0.309 0.000 2.485 625 E HA 0.444 4.793 4.350 -0.001 0.000 0.213 625 E C 0.900 177.455 176.600 -0.076 0.000 0.923 625 E CA -0.121 56.411 56.400 0.220 0.000 1.054 625 E CB 1.092 30.899 29.700 0.179 0.000 1.077 625 E HN 0.617 nan 8.360 nan 0.000 0.509 626 G N 0.559 109.061 108.800 -0.498 0.000 2.350 626 G HA2 0.144 4.104 3.960 -0.001 0.000 0.304 626 G HA3 0.144 4.104 3.960 -0.001 0.000 0.304 626 G C -0.856 173.423 174.900 -1.035 0.000 1.421 626 G CA -0.988 43.092 45.100 -1.701 0.000 0.934 626 G HN -0.044 nan 8.290 nan 0.000 0.632 627 L N -0.830 119.708 121.223 -1.141 0.000 2.739 627 L HA 0.707 5.047 4.340 -0.001 0.000 0.175 627 L C 1.154 177.815 176.870 -0.349 0.000 1.140 627 L CA -0.345 54.129 54.840 -0.610 0.000 1.033 627 L CB 0.408 42.119 42.059 -0.579 0.000 1.834 627 L HN 0.777 nan 8.230 nan 0.000 0.498 628 L N -0.493 120.606 121.223 -0.208 0.000 4.931 628 L HA 0.177 4.517 4.340 -0.001 0.000 0.503 628 L C -0.141 176.692 176.870 -0.062 0.000 0.912 628 L CA 0.075 54.904 54.840 -0.018 0.000 1.950 628 L CB -0.476 41.633 42.059 0.083 0.000 1.595 628 L HN 0.364 nan 8.230 nan 0.000 0.561 629 L N -1.502 119.652 121.223 -0.115 0.000 2.424 629 L HA 0.222 4.561 4.340 -0.001 0.000 0.274 629 L C 0.559 177.389 176.870 -0.067 0.000 1.284 629 L CA 0.377 55.169 54.840 -0.080 0.000 0.819 629 L CB -0.058 41.960 42.059 -0.069 0.000 1.081 629 L HN 0.310 nan 8.230 nan 0.000 0.577 630 N N 0.712 119.377 118.700 -0.060 0.000 2.621 630 N HA 0.443 5.183 4.740 -0.001 0.000 0.237 630 N C -1.127 174.329 175.510 -0.090 0.000 0.997 630 N CA -0.344 52.672 53.050 -0.057 0.000 0.918 630 N CB 0.548 39.014 38.487 -0.035 0.000 1.122 630 N HN 0.535 nan 8.380 nan 0.000 0.510 631 I N 1.336 121.841 120.570 -0.110 0.000 2.353 631 I HA 0.127 4.296 4.170 -0.001 0.000 0.293 631 I C 0.447 176.519 176.117 -0.075 0.000 0.992 631 I CA -0.875 60.333 61.300 -0.154 0.000 1.268 631 I CB 1.311 39.206 38.000 -0.175 0.000 1.387 631 I HN 0.365 nan 8.210 nan 0.000 0.478 632 D N 4.859 125.222 120.400 -0.061 0.000 2.350 632 D HA 0.060 4.699 4.640 -0.001 0.000 0.249 632 D C 1.239 177.538 176.300 -0.001 0.000 1.119 632 D CA -0.365 53.625 54.000 -0.016 0.000 0.886 632 D CB 1.119 41.923 40.800 0.007 0.000 1.195 632 D HN 0.549 nan 8.370 nan 0.000 0.437 633 K N 2.060 122.461 120.400 0.002 0.000 2.160 633 K HA -0.225 4.094 4.320 -0.001 0.000 0.206 633 K C 0.786 177.382 176.600 -0.007 0.000 1.047 633 K CA 1.585 57.871 56.287 -0.001 0.000 0.930 633 K CB -0.127 32.372 32.500 -0.001 0.000 0.720 633 K HN 0.366 nan 8.250 nan 0.000 0.450 634 D N 0.817 121.226 120.400 0.015 0.000 2.144 634 D HA -0.101 4.538 4.640 -0.001 0.000 0.199 634 D C 1.808 178.091 176.300 -0.029 0.000 0.984 634 D CA 1.066 55.069 54.000 0.006 0.000 0.834 634 D CB 0.097 40.971 40.800 0.123 0.000 0.955 634 D HN 0.157 nan 8.370 nan 0.000 0.465 635 I N -0.074 120.527 120.570 0.052 0.000 2.385 635 I HA -0.026 4.143 4.170 -0.001 0.000 0.244 635 I C 2.227 178.360 176.117 0.027 0.000 1.089 635 I CA 0.491 61.835 61.300 0.073 0.000 1.410 635 I CB -0.787 37.280 38.000 0.113 0.000 1.117 635 I HN -0.100 nan 8.210 nan 0.000 0.429 636 R N 1.708 122.225 120.500 0.028 0.000 2.228 636 R HA -0.262 4.078 4.340 -0.001 0.000 0.259 636 R C 2.119 178.430 176.300 0.018 0.000 1.183 636 R CA 1.873 57.999 56.100 0.042 0.000 1.002 636 R CB -0.482 29.834 30.300 0.025 0.000 0.879 636 R HN 0.355 nan 8.270 nan 0.000 0.467 637 K N 0.116 120.499 120.400 -0.029 0.000 2.021 637 K HA -0.068 4.251 4.320 -0.001 0.000 0.205 637 K C 1.956 178.512 176.600 -0.073 0.000 1.047 637 K CA 1.609 57.860 56.287 -0.060 0.000 0.943 637 K CB -0.193 32.242 32.500 -0.107 0.000 0.725 637 K HN 0.405 nan 8.250 nan 0.000 0.439 638 I N -0.110 120.397 120.570 -0.104 0.000 2.614 638 I HA -0.024 4.146 4.170 -0.001 0.000 0.258 638 I C 0.353 176.432 176.117 -0.063 0.000 1.189 638 I CA 0.337 61.575 61.300 -0.103 0.000 1.462 638 I CB -0.331 37.594 38.000 -0.123 0.000 1.092 638 I HN -0.050 nan 8.210 nan 0.000 0.442 639 L N 2.087 123.285 121.223 -0.041 0.000 2.380 639 L HA 0.159 4.499 4.340 -0.001 0.000 0.273 639 L C 1.445 178.282 176.870 -0.055 0.000 1.138 639 L CA -0.091 54.705 54.840 -0.074 0.000 0.832 639 L CB 1.436 43.440 42.059 -0.091 0.000 1.124 639 L HN 0.280 nan 8.230 nan 0.000 0.454 640 S N 0.208 115.861 115.700 -0.079 0.000 2.497 640 S HA 0.427 4.896 4.470 -0.001 0.000 0.218 640 S C 0.595 175.187 174.600 -0.012 0.000 1.023 640 S CA 0.173 58.355 58.200 -0.031 0.000 0.913 640 S CB 0.761 63.946 63.200 -0.026 0.000 0.800 640 S HN 0.892 nan 8.310 nan 0.000 0.505 641 G N -0.650 108.090 108.800 -0.100 0.000 2.321 641 G HA2 0.496 4.456 3.960 -0.001 0.000 0.296 641 G HA3 0.496 4.456 3.960 -0.001 0.000 0.296 641 G C -2.159 172.590 174.900 -0.253 0.000 1.287 641 G CA -0.933 44.165 45.100 -0.003 0.000 0.846 641 G HN 0.185 nan 8.290 nan 0.000 0.508 642 Y N -1.240 119.102 120.300 0.069 0.000 2.602 642 Y HA 0.779 5.328 4.550 -0.001 0.000 0.342 642 Y C 0.206 176.159 175.900 0.088 0.000 1.029 642 Y CA -0.966 57.187 58.100 0.087 0.000 1.080 642 Y CB 2.635 41.154 38.460 0.099 0.000 1.284 642 Y HN 0.374 nan 8.280 nan 0.000 0.485 643 I N 2.342 123.066 120.570 0.256 0.000 2.468 643 I HA 0.346 4.515 4.170 -0.001 0.000 0.285 643 I C -1.311 174.886 176.117 0.133 0.000 1.039 643 I CA -0.809 60.563 61.300 0.120 0.000 1.074 643 I CB 1.619 39.604 38.000 -0.025 0.000 1.228 643 I HN 0.212 nan 8.210 nan 0.000 0.436 644 V N 6.592 126.563 119.914 0.095 0.000 2.427 644 V HA 0.431 4.551 4.120 -0.001 0.000 0.286 644 V C -0.070 175.983 176.094 -0.067 0.000 1.034 644 V CA -0.313 62.010 62.300 0.037 0.000 0.893 644 V CB 1.689 33.508 31.823 -0.007 0.000 0.982 644 V HN 0.868 nan 8.190 nan 0.000 0.452 645 E N 4.801 124.948 120.200 -0.089 0.000 2.390 645 E HA 0.657 5.006 4.350 -0.001 0.000 0.277 645 E C -1.648 174.888 176.600 -0.106 0.000 0.939 645 E CA -0.972 55.358 56.400 -0.116 0.000 0.769 645 E CB 2.458 32.057 29.700 -0.168 0.000 1.251 645 E HN 0.483 nan 8.360 nan 0.000 0.450 646 I N 1.774 122.278 120.570 -0.110 0.000 2.354 646 I HA 0.239 4.409 4.170 -0.001 0.000 0.286 646 I C -0.334 175.690 176.117 -0.154 0.000 1.007 646 I CA -0.608 60.626 61.300 -0.111 0.000 1.167 646 I CB 1.535 39.483 38.000 -0.087 0.000 1.320 646 I HN 0.595 nan 8.210 nan 0.000 0.458 647 E N 6.508 126.619 120.200 -0.150 0.000 2.115 647 E HA 0.180 4.529 4.350 -0.001 0.000 0.282 647 E C -0.925 175.492 176.600 -0.305 0.000 0.987 647 E CA -0.769 55.521 56.400 -0.183 0.000 0.797 647 E CB 0.995 30.633 29.700 -0.104 0.000 1.086 647 E HN 0.633 nan 8.360 nan 0.000 0.397 648 D N 2.483 122.594 120.400 -0.481 0.000 2.344 648 D HA -0.055 4.585 4.640 -0.001 0.000 0.244 648 D C 1.413 177.536 176.300 -0.295 0.000 1.134 648 D CA -0.007 53.504 54.000 -0.815 0.000 0.930 648 D CB 1.049 41.337 40.800 -0.853 0.000 1.175 648 D HN 0.464 nan 8.370 nan 0.000 0.437 649 T N -0.603 113.910 114.554 -0.069 0.000 2.653 649 T HA -0.347 4.003 4.350 -0.001 0.000 0.268 649 T C 1.286 175.986 174.700 0.000 0.000 1.035 649 T CA 1.861 63.998 62.100 0.062 0.000 1.154 649 T CB -0.680 68.283 68.868 0.159 0.000 0.862 649 T HN 0.508 nan 8.240 nan 0.000 0.441 650 E N 1.722 121.910 120.200 -0.020 0.000 2.000 650 E HA 0.232 4.582 4.350 -0.001 0.000 0.199 650 E C 2.020 178.595 176.600 -0.041 0.000 1.011 650 E CA 1.683 58.069 56.400 -0.024 0.000 0.836 650 E CB -0.628 29.055 29.700 -0.029 0.000 0.778 650 E HN 0.730 nan 8.360 nan 0.000 0.462 651 G N -1.065 107.692 108.800 -0.072 0.000 4.611 651 G HA2 -0.005 3.954 3.960 -0.001 0.000 0.220 651 G HA3 -0.005 3.954 3.960 -0.001 0.000 0.220 651 G C -0.489 174.362 174.900 -0.083 0.000 0.717 651 G CA -0.630 44.430 45.100 -0.068 0.000 0.953 651 G HN 0.112 nan 8.290 nan 0.000 0.728 652 L N 1.733 122.890 121.223 -0.110 0.000 2.305 652 L HA 0.588 4.927 4.340 -0.001 0.000 0.281 652 L C -0.291 176.497 176.870 -0.137 0.000 1.085 652 L CA -0.411 54.364 54.840 -0.109 0.000 0.813 652 L CB 0.891 42.888 42.059 -0.104 0.000 1.157 652 L HN -0.023 nan 8.230 nan 0.000 0.436 653 K N 4.636 124.970 120.400 -0.110 0.000 2.274 653 K HA 0.327 4.646 4.320 -0.001 0.000 0.262 653 K C -0.973 175.562 176.600 -0.108 0.000 0.961 653 K CA -0.530 55.687 56.287 -0.118 0.000 0.833 653 K CB 2.042 34.480 32.500 -0.103 0.000 1.102 653 K HN 0.460 nan 8.250 nan 0.000 0.436 654 E N 3.241 123.375 120.200 -0.111 0.000 2.133 654 E HA 0.209 4.558 4.350 -0.001 0.000 0.274 654 E C -1.095 175.451 176.600 -0.090 0.000 0.930 654 E CA -0.788 55.561 56.400 -0.086 0.000 0.770 654 E CB 1.253 30.913 29.700 -0.067 0.000 1.104 654 E HN 0.223 nan 8.360 nan 0.000 0.403 655 V N 6.889 126.752 119.914 -0.085 0.000 2.406 655 V HA 0.056 4.175 4.120 -0.001 0.000 0.272 655 V C 1.439 177.502 176.094 -0.051 0.000 1.043 655 V CA -0.536 61.710 62.300 -0.090 0.000 0.915 655 V CB 0.800 32.563 31.823 -0.101 0.000 0.988 655 V HN 0.814 nan 8.190 nan 0.000 0.466 656 I N 4.237 124.784 120.570 -0.039 0.000 2.094 656 I HA -0.116 4.053 4.170 -0.001 0.000 0.234 656 I C 1.768 177.898 176.117 0.022 0.000 1.063 656 I CA 1.468 62.769 61.300 0.001 0.000 1.328 656 I CB -0.821 37.185 38.000 0.011 0.000 1.058 656 I HN 0.861 nan 8.210 nan 0.000 0.400 657 N N 2.014 120.734 118.700 0.033 0.000 2.843 657 N HA -0.095 4.644 4.740 -0.001 0.000 0.284 657 N C -0.001 175.472 175.510 -0.061 0.000 1.274 657 N CA -0.003 53.051 53.050 0.007 0.000 1.045 657 N CB -0.567 37.958 38.487 0.062 0.000 1.370 657 N HN 0.210 nan 8.380 nan 0.000 0.525 658 D N 1.370 121.740 120.400 -0.051 0.000 2.542 658 D HA -0.010 4.629 4.640 -0.001 0.000 0.242 658 D C -0.557 175.705 176.300 -0.063 0.000 1.207 658 D CA 0.366 54.332 54.000 -0.057 0.000 1.172 658 D CB -0.203 40.570 40.800 -0.045 0.000 1.126 658 D HN 0.345 nan 8.370 nan 0.000 0.500 659 R N 1.566 122.014 120.500 -0.086 0.000 2.561 659 R HA 0.068 4.407 4.340 -0.001 0.000 0.266 659 R C 0.263 176.511 176.300 -0.086 0.000 1.091 659 R CA -0.827 55.216 56.100 -0.095 0.000 0.927 659 R CB 0.192 30.366 30.300 -0.209 0.000 1.240 659 R HN 0.176 nan 8.270 nan 0.000 0.449 660 Y N 2.235 122.484 120.300 -0.085 0.000 2.569 660 Y HA 0.008 4.557 4.550 -0.001 0.000 0.293 660 Y C 0.368 176.226 175.900 -0.070 0.000 1.144 660 Y CA 1.924 59.984 58.100 -0.067 0.000 1.321 660 Y CB 0.184 38.614 38.460 -0.050 0.000 0.982 660 Y HN 0.607 nan 8.280 nan 0.000 0.558 661 D N -1.406 118.596 120.400 -0.663 0.000 2.525 661 D HA 0.067 4.706 4.640 -0.001 0.000 0.231 661 D C 1.051 177.107 176.300 -0.408 0.000 1.216 661 D CA -0.000 53.642 54.000 -0.596 0.000 0.813 661 D CB -0.538 39.756 40.800 -0.843 0.000 1.108 661 D HN 0.485 nan 8.370 nan 0.000 0.524 662 M N 0.675 119.994 119.600 -0.468 0.000 2.495 662 M HA 0.243 4.723 4.480 -0.001 0.000 0.237 662 M C 1.805 177.938 176.300 -0.279 0.000 1.131 662 M CA 0.088 54.925 55.300 -0.772 0.000 1.032 662 M CB 0.190 32.134 32.600 -1.093 0.000 1.513 662 M HN -0.072 nan 8.290 nan 0.000 0.488 663 L N 1.107 122.246 121.223 -0.139 0.000 2.211 663 L HA -0.233 4.106 4.340 -0.001 0.000 0.216 663 L C 1.141 178.076 176.870 0.108 0.000 1.092 663 L CA 0.829 55.668 54.840 -0.003 0.000 0.767 663 L CB -0.824 41.224 42.059 -0.018 0.000 0.894 663 L HN 0.514 nan 8.230 nan 0.000 0.437 664 N N 0.985 119.768 118.700 0.139 0.000 2.589 664 N HA 0.130 4.869 4.740 -0.001 0.000 0.232 664 N C 0.140 175.800 175.510 0.249 0.000 1.015 664 N CA -0.285 52.883 53.050 0.196 0.000 0.931 664 N CB 0.988 39.557 38.487 0.137 0.000 1.150 664 N HN 0.369 nan 8.380 nan 0.000 0.512 665 I N -1.122 119.585 120.570 0.228 0.000 4.009 665 I HA 0.217 4.386 4.170 -0.001 0.000 0.331 665 I C 0.131 176.239 176.117 -0.015 0.000 1.462 665 I CA -0.640 60.732 61.300 0.120 0.000 1.117 665 I CB -0.074 38.013 38.000 0.144 0.000 1.091 665 I HN 0.242 nan 8.210 nan 0.000 0.410 666 S N 1.434 117.161 115.700 0.045 0.000 2.693 666 S HA 0.800 5.269 4.470 -0.001 0.000 0.276 666 S C 0.141 174.750 174.600 0.015 0.000 1.192 666 S CA -0.246 57.928 58.200 -0.043 0.000 0.994 666 S CB 1.516 64.756 63.200 0.066 0.000 1.012 666 S HN 0.463 nan 8.310 nan 0.000 0.550 667 S N 0.332 116.039 115.700 0.011 0.000 2.605 667 S HA 0.324 4.793 4.470 -0.001 0.000 0.324 667 S C -1.384 173.240 174.600 0.041 0.000 0.978 667 S CA -0.866 57.358 58.200 0.040 0.000 0.864 667 S CB 0.104 63.335 63.200 0.052 0.000 1.095 667 S HN 0.645 nan 8.310 nan 0.000 0.460 668 L N 3.075 124.315 121.223 0.028 0.000 2.371 668 L HA 0.564 4.903 4.340 -0.001 0.000 0.272 668 L C 0.841 177.715 176.870 0.008 0.000 1.124 668 L CA 0.323 55.172 54.840 0.017 0.000 0.816 668 L CB 0.523 42.589 42.059 0.012 0.000 1.129 668 L HN 0.826 nan 8.230 nan 0.000 0.448 669 R N 2.131 122.630 120.500 -0.002 0.000 2.596 669 R HA 0.311 4.651 4.340 -0.001 0.000 0.216 669 R C 1.105 177.393 176.300 -0.019 0.000 1.348 669 R CA -0.552 55.538 56.100 -0.018 0.000 1.009 669 R CB 0.231 30.511 30.300 -0.034 0.000 1.947 669 R HN 0.606 nan 8.270 nan 0.000 0.526 670 Q N 0.928 120.711 119.800 -0.027 0.000 2.020 670 Q HA -0.132 4.207 4.340 -0.001 0.000 0.198 670 Q C 0.754 176.741 176.000 -0.021 0.000 0.974 670 Q CA 1.865 57.653 55.803 -0.024 0.000 0.829 670 Q CB -0.140 28.580 28.738 -0.030 0.000 0.894 670 Q HN 0.601 nan 8.270 nan 0.000 0.433 671 D N -0.389 119.996 120.400 -0.024 0.000 2.323 671 D HA 0.148 4.787 4.640 -0.001 0.000 0.239 671 D C 0.555 176.844 176.300 -0.018 0.000 1.129 671 D CA 0.460 54.447 54.000 -0.021 0.000 0.865 671 D CB -0.153 40.632 40.800 -0.025 0.000 0.913 671 D HN 0.320 nan 8.370 nan 0.000 0.517 672 G N 0.405 109.195 108.800 -0.016 0.000 2.305 672 G HA2 -0.364 3.595 3.960 -0.001 0.000 0.287 672 G HA3 -0.364 3.595 3.960 -0.001 0.000 0.287 672 G C -0.076 174.815 174.900 -0.014 0.000 1.036 672 G CA 0.104 45.197 45.100 -0.012 0.000 0.887 672 G HN 0.448 nan 8.290 nan 0.000 0.505 673 K N 0.325 120.716 120.400 -0.015 0.000 2.206 673 K HA 0.480 4.799 4.320 -0.001 0.000 0.264 673 K C 0.264 176.863 176.600 -0.002 0.000 0.967 673 K CA -0.485 55.793 56.287 -0.015 0.000 0.844 673 K CB 1.246 33.735 32.500 -0.018 0.000 1.099 673 K HN 0.085 nan 8.250 nan 0.000 0.441 674 T N 2.972 117.516 114.554 -0.016 0.000 2.851 674 T HA 0.159 4.509 4.350 -0.001 0.000 0.298 674 T C -0.882 173.813 174.700 -0.007 0.000 0.977 674 T CA 0.034 62.121 62.100 -0.021 0.000 1.126 674 T CB -0.010 68.820 68.868 -0.064 0.000 0.916 674 T HN 0.295 nan 8.240 nan 0.000 0.529 675 F N 5.291 125.144 119.950 -0.162 0.000 2.382 675 F HA 0.530 5.056 4.527 -0.001 0.000 0.361 675 F C -0.593 175.051 175.800 -0.259 0.000 1.109 675 F CA -1.536 56.338 58.000 -0.210 0.000 1.031 675 F CB 0.347 39.245 39.000 -0.171 0.000 1.234 675 F HN 0.431 nan 8.300 nan 0.000 0.445 676 I N 5.026 125.049 120.570 -0.913 0.000 2.396 676 I HA 0.087 4.256 4.170 -0.001 0.000 0.289 676 I C -0.371 174.961 176.117 -1.308 0.000 1.056 676 I CA -0.089 60.682 61.300 -0.881 0.000 1.365 676 I CB 0.611 38.165 38.000 -0.745 0.000 1.407 676 I HN 0.494 nan 8.210 nan 0.000 0.509 677 D N 6.336 126.244 120.400 -0.821 0.000 2.456 677 D HA 0.217 4.856 4.640 -0.001 0.000 0.219 677 D C 0.662 176.831 176.300 -0.219 0.000 1.126 677 D CA -0.244 53.385 54.000 -0.617 0.000 0.890 677 D CB 0.533 41.218 40.800 -0.193 0.000 1.025 677 D HN 0.197 nan 8.370 nan 0.000 0.511 678 F N 2.432 122.281 119.950 -0.169 0.000 2.051 678 F HA -0.045 4.481 4.527 -0.001 0.000 0.296 678 F C 2.420 178.223 175.800 0.005 0.000 1.122 678 F CA 0.828 58.802 58.000 -0.043 0.000 1.201 678 F CB -0.809 38.183 39.000 -0.014 0.000 0.978 678 F HN 0.372 nan 8.300 nan 0.000 0.472 679 K N 0.880 121.412 120.400 0.220 0.000 2.242 679 K HA -0.296 4.023 4.320 -0.001 0.000 0.206 679 K C 2.176 178.815 176.600 0.065 0.000 1.045 679 K CA 1.699 58.068 56.287 0.137 0.000 0.930 679 K CB -0.177 32.395 32.500 0.120 0.000 0.726 679 K HN 0.223 nan 8.250 nan 0.000 0.462 680 K N -0.437 119.967 120.400 0.008 0.000 2.001 680 K HA -0.206 4.113 4.320 -0.001 0.000 0.214 680 K C 1.035 177.515 176.600 -0.200 0.000 1.050 680 K CA 1.864 58.061 56.287 -0.150 0.000 0.934 680 K CB -0.149 32.186 32.500 -0.275 0.000 0.718 680 K HN 0.194 nan 8.250 nan 0.000 0.443 681 Y N -0.254 120.078 120.300 0.052 0.000 2.524 681 Y HA 0.160 4.710 4.550 -0.001 0.000 0.266 681 Y C 0.370 176.293 175.900 0.039 0.000 1.180 681 Y CA -0.268 57.855 58.100 0.037 0.000 1.244 681 Y CB 0.231 38.708 38.460 0.029 0.000 1.125 681 Y HN 0.168 nan 8.280 nan 0.000 0.524 682 N N 0.995 119.796 118.700 0.170 0.000 2.558 682 N HA 0.031 4.770 4.740 -0.001 0.000 0.281 682 N C -0.932 174.632 175.510 0.090 0.000 1.219 682 N CA 0.159 53.283 53.050 0.123 0.000 0.942 682 N CB -0.508 38.050 38.487 0.118 0.000 1.241 682 N HN -0.010 nan 8.380 nan 0.000 0.511 683 D N 1.632 122.085 120.400 0.089 0.000 2.735 683 D HA -0.224 4.415 4.640 -0.001 0.000 0.235 683 D C -0.099 176.226 176.300 0.042 0.000 1.175 683 D CA 0.799 54.835 54.000 0.060 0.000 0.683 683 D CB -0.586 40.244 40.800 0.049 0.000 1.008 683 D HN 0.627 nan 8.370 nan 0.000 0.416 684 K N -2.307 118.113 120.400 0.034 0.000 3.363 684 K HA -0.240 4.080 4.320 -0.001 0.000 0.313 684 K C 0.434 177.057 176.600 0.037 0.000 1.259 684 K CA 0.928 57.230 56.287 0.025 0.000 0.942 684 K CB -0.898 31.611 32.500 0.015 0.000 1.229 684 K HN 0.458 nan 8.250 nan 0.000 0.440 685 L N 0.911 122.165 121.223 0.052 0.000 2.334 685 L HA 0.492 4.831 4.340 -0.001 0.000 0.273 685 L C -1.870 175.057 176.870 0.095 0.000 1.013 685 L CA -2.346 52.530 54.840 0.060 0.000 0.816 685 L CB 1.270 43.357 42.059 0.047 0.000 1.278 685 L HN -0.188 nan 8.230 nan 0.000 0.431 686 P HA 0.162 nan 4.420 nan 0.000 0.279 686 P C -0.688 176.710 177.300 0.163 0.000 1.282 686 P CA -0.605 62.587 63.100 0.154 0.000 0.788 686 P CB 0.955 32.743 31.700 0.147 0.000 1.139 687 L N 0.624 121.956 121.223 0.182 0.000 2.455 687 L HA 0.033 4.372 4.340 -0.001 0.000 0.272 687 L C 0.471 177.453 176.870 0.186 0.000 1.174 687 L CA -0.108 54.812 54.840 0.133 0.000 0.869 687 L CB -0.505 41.573 42.059 0.033 0.000 1.130 687 L HN 0.392 nan 8.230 nan 0.000 0.474 688 Y N 5.574 125.900 120.300 0.043 0.000 2.504 688 Y HA 0.440 4.990 4.550 -0.000 0.000 0.339 688 Y C -0.221 175.718 175.900 0.064 0.000 0.974 688 Y CA -0.957 57.173 58.100 0.050 0.000 1.232 688 Y CB 0.412 38.900 38.460 0.047 0.000 1.108 688 Y HN 0.339 nan 8.280 nan 0.000 0.509 689 I N 5.836 126.268 120.570 -0.231 0.000 2.306 689 I HA 0.141 4.310 4.170 -0.001 0.000 0.288 689 I C 0.545 176.368 176.117 -0.491 0.000 1.036 689 I CA -0.328 60.817 61.300 -0.259 0.000 1.221 689 I CB 1.241 39.185 38.000 -0.093 0.000 1.385 689 I HN 0.701 nan 8.210 nan 0.000 0.472 690 S N 3.860 119.183 115.700 -0.629 0.000 2.679 690 S HA 0.194 4.663 4.470 -0.001 0.000 0.233 690 S C 0.270 174.541 174.600 -0.548 0.000 0.951 690 S CA -0.403 57.456 58.200 -0.569 0.000 0.973 690 S CB -0.429 62.494 63.200 -0.461 0.000 0.778 690 S HN 0.753 nan 8.310 nan 0.000 0.477 691 N N 0.607 118.915 118.700 -0.655 0.000 4.389 691 N HA 0.161 4.900 4.740 -0.001 0.000 0.182 691 N C -3.077 172.181 175.510 -0.420 0.000 1.101 691 N CA -0.862 51.812 53.050 -0.627 0.000 1.036 691 N CB 1.076 38.946 38.487 -1.029 0.000 1.596 691 N HN -0.228 nan 8.380 nan 0.000 0.880 692 P HA -0.161 nan 4.420 nan 0.000 0.221 692 P C 0.560 177.932 177.300 0.119 0.000 1.153 692 P CA 1.380 64.522 63.100 0.070 0.000 0.858 692 P CB 0.229 32.031 31.700 0.170 0.000 0.783 693 N N -2.923 115.816 118.700 0.064 0.000 2.398 693 N HA -0.030 4.709 4.740 -0.001 0.000 0.188 693 N C -0.005 175.614 175.510 0.182 0.000 1.122 693 N CA 0.396 53.523 53.050 0.128 0.000 0.866 693 N CB -0.133 38.437 38.487 0.139 0.000 0.970 693 N HN 0.203 nan 8.380 nan 0.000 0.462 694 Y N 1.978 122.251 120.300 -0.046 0.000 2.377 694 Y HA 0.180 4.729 4.550 -0.001 0.000 0.330 694 Y C 0.993 176.830 175.900 -0.104 0.000 1.108 694 Y CA -0.815 57.241 58.100 -0.073 0.000 1.308 694 Y CB 0.299 38.707 38.460 -0.087 0.000 1.216 694 Y HN -0.238 nan 8.280 nan 0.000 0.518 695 K N 1.661 122.079 120.400 0.030 0.000 2.098 695 K HA 0.534 4.853 4.320 -0.001 0.000 0.257 695 K C -0.770 175.787 176.600 -0.073 0.000 0.999 695 K CA -0.703 55.544 56.287 -0.067 0.000 0.924 695 K CB 1.040 33.485 32.500 -0.092 0.000 1.028 695 K HN 0.281 nan 8.250 nan 0.000 0.466 696 V N 2.688 122.530 119.914 -0.119 0.000 2.320 696 V HA 0.102 4.222 4.120 -0.001 0.000 0.257 696 V C -0.598 175.443 176.094 -0.087 0.000 0.996 696 V CA -0.812 61.429 62.300 -0.099 0.000 0.928 696 V CB -0.146 31.638 31.823 -0.064 0.000 1.169 696 V HN 0.742 nan 8.190 nan 0.000 0.475 697 N N 1.420 120.101 118.700 -0.033 0.000 2.441 697 N HA 0.368 5.108 4.740 -0.001 0.000 0.251 697 N C -0.709 174.948 175.510 0.244 0.000 1.242 697 N CA -0.054 53.054 53.050 0.096 0.000 0.898 697 N CB 1.398 40.066 38.487 0.301 0.000 1.100 697 N HN 0.305 nan 8.380 nan 0.000 0.443 698 V N 2.828 122.961 119.914 0.364 0.000 2.488 698 V HA 0.240 4.360 4.120 -0.001 0.000 0.293 698 V C -1.097 175.267 176.094 0.451 0.000 1.027 698 V CA -0.697 61.874 62.300 0.453 0.000 0.862 698 V CB 0.354 32.489 31.823 0.520 0.000 1.008 698 V HN 0.518 nan 8.190 nan 0.000 0.428 699 Y N 2.326 122.703 120.300 0.129 0.000 2.432 699 Y HA 0.836 5.386 4.550 -0.001 0.000 0.322 699 Y C 0.571 176.487 175.900 0.027 0.000 1.246 699 Y CA -1.178 56.953 58.100 0.052 0.000 1.268 699 Y CB 1.620 40.083 38.460 0.005 0.000 1.276 699 Y HN 0.678 nan 8.280 nan 0.000 0.499 700 A N 0.668 123.484 122.820 -0.008 0.000 2.374 700 A HA 0.803 5.122 4.320 -0.001 0.000 0.317 700 A C -1.687 175.771 177.584 -0.211 0.000 1.094 700 A CA -0.708 51.124 52.037 -0.343 0.000 0.765 700 A CB 1.160 19.874 19.000 -0.477 0.000 1.268 700 A HN 0.464 nan 8.150 nan 0.000 0.438 701 V N 2.442 122.199 119.914 -0.261 0.000 2.376 701 V HA 0.405 4.524 4.120 -0.001 0.000 0.287 701 V C 0.669 176.685 176.094 -0.129 0.000 1.015 701 V CA -0.167 62.053 62.300 -0.134 0.000 0.834 701 V CB 1.284 33.061 31.823 -0.077 0.000 1.001 701 V HN 1.132 nan 8.190 nan 0.000 0.428 702 T N 1.642 116.136 114.554 -0.099 0.000 2.932 702 T HA 0.113 4.462 4.350 -0.001 0.000 0.312 702 T C 1.029 175.691 174.700 -0.063 0.000 1.071 702 T CA -0.123 61.927 62.100 -0.084 0.000 1.128 702 T CB 0.666 69.482 68.868 -0.087 0.000 0.984 702 T HN 0.634 nan 8.240 nan 0.000 0.549 703 K N 0.896 121.263 120.400 -0.055 0.000 2.280 703 K HA -0.101 4.218 4.320 -0.001 0.000 0.202 703 K C 2.093 178.680 176.600 -0.021 0.000 1.047 703 K CA 1.551 57.817 56.287 -0.035 0.000 0.942 703 K CB -0.082 32.398 32.500 -0.034 0.000 0.739 703 K HN 0.919 nan 8.250 nan 0.000 0.457 704 E N 0.050 120.235 120.200 -0.025 0.000 2.512 704 E HA -0.075 4.275 4.350 -0.001 0.000 0.195 704 E C 0.492 177.091 176.600 -0.002 0.000 1.083 704 E CA 0.648 57.045 56.400 -0.006 0.000 0.873 704 E CB -0.064 29.639 29.700 0.005 0.000 0.897 704 E HN 0.379 nan 8.360 nan 0.000 0.514 705 N N -0.311 118.383 118.700 -0.010 0.000 2.266 705 N HA 0.024 4.764 4.740 -0.001 0.000 0.217 705 N C -0.432 175.080 175.510 0.003 0.000 1.211 705 N CA -0.112 52.936 53.050 -0.004 0.000 0.881 705 N CB 0.836 39.316 38.487 -0.011 0.000 1.153 705 N HN -0.068 nan 8.380 nan 0.000 0.489 706 T N 2.811 117.366 114.554 0.002 0.000 2.939 706 T HA 0.074 4.423 4.350 -0.001 0.000 0.312 706 T C 0.344 175.066 174.700 0.037 0.000 1.064 706 T CA 0.394 62.505 62.100 0.019 0.000 1.136 706 T CB 0.188 69.064 68.868 0.015 0.000 1.035 706 T HN 0.161 nan 8.240 nan 0.000 0.538 707 I N 1.821 122.434 120.570 0.072 0.000 2.354 707 I HA 0.408 4.577 4.170 -0.001 0.000 0.292 707 I C 1.265 177.481 176.117 0.165 0.000 0.989 707 I CA -1.026 60.320 61.300 0.077 0.000 1.188 707 I CB 1.041 39.063 38.000 0.036 0.000 1.342 707 I HN 0.699 nan 8.210 nan 0.000 0.457 708 I N 2.373 123.006 120.570 0.106 0.000 2.761 708 I HA 0.100 4.269 4.170 -0.001 0.000 0.261 708 I C 0.118 176.372 176.117 0.229 0.000 1.198 708 I CA 0.578 61.966 61.300 0.147 0.000 1.482 708 I CB -0.605 37.437 38.000 0.070 0.000 1.100 708 I HN 0.852 nan 8.210 nan 0.000 0.445 709 N N -1.069 117.637 118.700 0.009 0.000 3.106 709 N HA 0.507 5.246 4.740 -0.001 0.000 0.253 709 N C -2.776 172.330 175.510 -0.673 0.000 1.506 709 N CA -1.556 51.325 53.050 -0.282 0.000 0.876 709 N CB 0.241 38.671 38.487 -0.096 0.000 1.452 709 N HN -0.297 nan 8.380 nan 0.000 0.542 710 P HA 0.147 nan 4.420 nan 0.000 0.309 710 P C -0.172 176.970 177.300 -0.264 0.000 1.423 710 P CA 0.573 63.371 63.100 -0.502 0.000 0.814 710 P CB 0.048 31.552 31.700 -0.328 0.000 1.900 711 S N -3.095 112.503 115.700 -0.170 0.000 3.497 711 S HA 0.260 4.730 4.470 -0.001 0.000 0.319 711 S C -0.314 174.241 174.600 -0.076 0.000 1.195 711 S CA -0.734 57.401 58.200 -0.108 0.000 1.118 711 S CB 0.249 63.393 63.200 -0.093 0.000 1.495 711 S HN 0.197 nan 8.310 nan 0.000 0.655 712 E N 1.105 121.271 120.200 -0.057 0.000 2.349 712 E HA 0.283 4.633 4.350 -0.001 0.000 0.201 712 E C -0.154 176.423 176.600 -0.038 0.000 1.087 712 E CA 0.028 56.403 56.400 -0.042 0.000 1.128 712 E CB -0.366 29.315 29.700 -0.033 0.000 1.188 712 E HN 0.620 nan 8.360 nan 0.000 0.445 713 N N -0.431 118.242 118.700 -0.045 0.000 2.036 713 N HA 0.018 4.758 4.740 -0.001 0.000 0.228 713 N C 0.722 176.208 175.510 -0.040 0.000 1.368 713 N CA 0.441 53.469 53.050 -0.037 0.000 0.846 713 N CB 0.847 39.312 38.487 -0.037 0.000 1.145 713 N HN 0.186 nan 8.380 nan 0.000 0.502 714 G N 2.002 110.771 108.800 -0.051 0.000 2.305 714 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.287 714 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.287 714 G C -0.453 174.416 174.900 -0.052 0.000 1.036 714 G CA 0.865 45.934 45.100 -0.051 0.000 0.887 714 G HN 0.532 nan 8.290 nan 0.000 0.505 715 D N -0.628 119.731 120.400 -0.068 0.000 2.210 715 D HA 0.644 5.283 4.640 -0.001 0.000 0.249 715 D C 1.417 177.668 176.300 -0.082 0.000 1.062 715 D CA 0.365 54.331 54.000 -0.058 0.000 0.891 715 D CB 0.936 41.705 40.800 -0.051 0.000 1.186 715 D HN 0.251 nan 8.370 nan 0.000 0.432 716 T N -1.513 113.031 114.554 -0.016 0.000 3.275 716 T HA 0.211 4.560 4.350 -0.001 0.000 0.298 716 T C 0.379 175.139 174.700 0.100 0.000 0.988 716 T CA -0.462 61.681 62.100 0.072 0.000 0.936 716 T CB -0.528 68.466 68.868 0.211 0.000 1.159 716 T HN 0.272 nan 8.240 nan 0.000 0.519 717 S N 1.607 117.324 115.700 0.029 0.000 2.603 717 S HA 0.326 4.795 4.470 -0.001 0.000 0.268 717 S C 1.196 175.801 174.600 0.007 0.000 1.317 717 S CA 0.041 58.247 58.200 0.010 0.000 1.012 717 S CB 0.907 64.099 63.200 -0.013 0.000 0.926 717 S HN 0.460 nan 8.310 nan 0.000 0.539 718 T N -0.978 113.566 114.554 -0.017 0.000 3.434 718 T HA 0.157 4.507 4.350 -0.001 0.000 0.249 718 T C 0.079 174.751 174.700 -0.047 0.000 1.050 718 T CA -0.522 61.559 62.100 -0.031 0.000 0.952 718 T CB -0.976 67.854 68.868 -0.064 0.000 1.046 718 T HN 0.479 nan 8.240 nan 0.000 0.590 719 N N 0.925 119.603 118.700 -0.036 0.000 2.473 719 N HA 0.530 5.269 4.740 -0.001 0.000 0.291 719 N C 1.205 176.700 175.510 -0.025 0.000 1.083 719 N CA 0.852 53.879 53.050 -0.037 0.000 0.951 719 N CB 1.534 40.000 38.487 -0.035 0.000 1.164 719 N HN 0.463 nan 8.380 nan 0.000 0.480 720 G N 2.129 110.917 108.800 -0.020 0.000 4.391 720 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.210 720 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.210 720 G C 0.148 175.045 174.900 -0.006 0.000 1.547 720 G CA -0.399 44.693 45.100 -0.013 0.000 1.103 720 G HN 0.578 nan 8.290 nan 0.000 0.637 721 I N 2.901 123.468 120.570 -0.005 0.000 3.353 721 I HA -0.081 4.089 4.170 -0.001 0.000 0.323 721 I C 1.117 177.238 176.117 0.008 0.000 1.254 721 I CA 0.875 62.176 61.300 0.002 0.000 1.395 721 I CB 0.207 38.211 38.000 0.005 0.000 1.387 721 I HN 0.349 nan 8.210 nan 0.000 0.504 722 K N 8.879 129.285 120.400 0.010 0.000 2.245 722 K HA 0.046 4.366 4.320 -0.001 0.000 0.281 722 K C 0.208 176.824 176.600 0.027 0.000 1.079 722 K CA -0.289 56.009 56.287 0.019 0.000 1.000 722 K CB 0.241 32.747 32.500 0.010 0.000 1.038 722 K HN 0.462 nan 8.250 nan 0.000 0.430 723 K N 3.492 123.936 120.400 0.072 0.000 2.098 723 K HA 0.422 4.741 4.320 -0.001 0.000 0.244 723 K C -0.226 176.436 176.600 0.102 0.000 1.014 723 K CA -0.731 55.633 56.287 0.129 0.000 0.917 723 K CB 1.065 33.732 32.500 0.278 0.000 1.072 723 K HN 0.308 nan 8.250 nan 0.000 0.477 724 I N 1.770 122.360 120.570 0.033 0.000 2.512 724 I HA 0.125 4.294 4.170 -0.001 0.000 0.287 724 I C -0.803 175.140 176.117 -0.291 0.000 1.069 724 I CA -1.326 59.906 61.300 -0.114 0.000 1.056 724 I CB 1.812 39.747 38.000 -0.110 0.000 1.229 724 I HN 0.506 nan 8.210 nan 0.000 0.429 725 L N 7.735 128.641 121.223 -0.528 0.000 2.461 725 L HA 0.198 4.537 4.340 -0.001 0.000 0.272 725 L C 0.322 177.006 176.870 -0.310 0.000 1.197 725 L CA 0.769 55.195 54.840 -0.690 0.000 0.836 725 L CB 0.738 42.400 42.059 -0.662 0.000 1.105 725 L HN 0.695 nan 8.230 nan 0.000 0.477 726 I N 1.419 121.875 120.570 -0.191 0.000 4.864 726 I HA 0.513 4.682 4.170 -0.001 0.000 0.337 726 I C -0.419 175.774 176.117 0.127 0.000 1.283 726 I CA -0.114 61.138 61.300 -0.080 0.000 1.350 726 I CB 0.207 38.032 38.000 -0.292 0.000 1.412 726 I HN 0.400 nan 8.210 nan 0.000 0.487 727 F N 0.980 120.902 119.950 -0.047 0.000 2.650 727 F HA 0.739 5.266 4.527 -0.001 0.000 0.310 727 F C -1.146 174.651 175.800 -0.005 0.000 1.112 727 F CA -0.688 57.316 58.000 0.008 0.000 0.986 727 F CB 1.786 40.825 39.000 0.066 0.000 1.285 727 F HN -0.117 nan 8.300 nan 0.000 0.440 728 S N 5.517 120.643 115.700 -0.957 0.000 2.612 728 S HA 0.389 4.858 4.470 -0.001 0.000 0.167 728 S C -1.937 172.236 174.600 -0.711 0.000 0.961 728 S CA -0.712 57.026 58.200 -0.769 0.000 1.085 728 S CB -0.043 62.954 63.200 -0.339 0.000 1.477 728 S HN 0.556 nan 8.310 nan 0.000 0.413 729 K N 2.508 122.349 120.400 -0.931 0.000 2.164 729 K HA 0.510 4.829 4.320 -0.001 0.000 0.258 729 K C 0.356 176.765 176.600 -0.319 0.000 0.951 729 K CA -0.781 55.232 56.287 -0.458 0.000 0.844 729 K CB 1.541 33.897 32.500 -0.239 0.000 1.099 729 K HN 0.491 nan 8.250 nan 0.000 0.435 730 K N -0.059 120.145 120.400 -0.326 0.000 2.191 730 K HA -0.032 4.287 4.320 -0.001 0.000 0.244 730 K C 1.655 178.085 176.600 -0.284 0.000 1.083 730 K CA 1.177 57.258 56.287 -0.342 0.000 0.800 730 K CB -0.173 31.965 32.500 -0.604 0.000 1.088 730 K HN 0.765 nan 8.250 nan 0.000 0.525 731 G N -0.529 108.134 108.800 -0.228 0.000 2.395 731 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.214 731 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.214 731 G C 1.302 176.163 174.900 -0.065 0.000 1.177 731 G CA 1.177 46.219 45.100 -0.096 0.000 0.794 731 G HN 0.728 nan 8.290 nan 0.000 0.532 732 Y N 0.380 120.682 120.300 0.002 0.000 2.516 732 Y HA 0.324 4.873 4.550 -0.001 0.000 0.291 732 Y C 2.046 177.964 175.900 0.030 0.000 1.131 732 Y CA 0.745 58.850 58.100 0.009 0.000 1.281 732 Y CB -0.246 38.211 38.460 -0.005 0.000 1.013 732 Y HN 0.292 nan 8.280 nan 0.000 0.554 733 E N 0.685 120.698 120.200 -0.311 0.000 2.435 733 E HA 0.033 4.382 4.350 -0.001 0.000 0.195 733 E C 1.633 178.250 176.600 0.029 0.000 1.029 733 E CA 0.454 56.793 56.400 -0.101 0.000 0.865 733 E CB 0.084 29.640 29.700 -0.240 0.000 0.833 733 E HN 0.558 nan 8.360 nan 0.000 0.510 734 I N 0.655 121.247 120.570 0.036 0.000 2.330 734 I HA -0.005 4.164 4.170 -0.001 0.000 0.229 734 I C 1.450 177.638 176.117 0.119 0.000 1.063 734 I CA 0.834 62.210 61.300 0.126 0.000 1.367 734 I CB -0.835 37.250 38.000 0.142 0.000 1.158 734 I HN 0.179 nan 8.210 nan 0.000 0.411 735 G N 0.000 108.864 108.800 0.107 0.000 5.446 735 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 735 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 735 G CA 0.000 45.158 45.100 0.097 0.000 0.502 735 G HN 0.000 nan 8.290 nan 0.000 0.925