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 1fsj_1_E DATA FIRST_RESID 603 DATA SEQUENCE SKRNKPGKAT GKGKPVGDKW LDDAGKDSGA PIPDRIADKL RDKEFKSFDD DATA SEQUENCE FRKAVWEEVS KDPELSKNLN PSNKSSVSKG YSPFTPKNQQ VGGRKVYELH DATA SEQUENCE HDKPISQGGE VYDMDNIRVT TPKRHIDIHR GK 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 603 S HA 0.000 nan 4.470 nan 0.000 0.327 603 S C 0.000 174.592 174.600 -0.013 0.000 1.055 603 S CA 0.000 58.189 58.200 -0.019 0.000 1.107 603 S CB 0.000 63.185 63.200 -0.026 0.000 0.593 604 K N 3.779 124.158 120.400 -0.035 0.000 2.504 604 K HA 0.015 4.334 4.320 -0.000 0.000 0.195 604 K C 1.575 178.156 176.600 -0.031 0.000 1.036 604 K CA 0.690 56.966 56.287 -0.017 0.000 0.984 604 K CB -0.221 32.261 32.500 -0.029 0.000 0.788 604 K HN 0.630 nan 8.250 nan 0.000 0.488 605 R N 0.378 120.827 120.500 -0.085 0.000 2.235 605 R HA 0.039 4.379 4.340 -0.000 0.000 0.213 605 R C 0.628 176.973 176.300 0.075 0.000 1.059 605 R CA 0.943 56.986 56.100 -0.094 0.000 0.997 605 R CB -0.310 29.896 30.300 -0.157 0.000 0.884 605 R HN 0.158 nan 8.270 nan 0.000 0.462 606 N N 0.359 119.105 118.700 0.077 0.000 2.230 606 N HA 0.078 4.818 4.740 -0.000 0.000 0.202 606 N C -0.582 175.005 175.510 0.128 0.000 1.119 606 N CA 0.212 53.331 53.050 0.116 0.000 0.851 606 N CB 0.517 39.053 38.487 0.081 0.000 0.990 606 N HN 0.088 nan 8.380 nan 0.000 0.497 607 K N 1.033 121.516 120.400 0.138 0.000 2.139 607 K HA 0.533 4.852 4.320 -0.000 0.000 0.243 607 K C -2.275 174.468 176.600 0.239 0.000 0.983 607 K CA -2.195 54.180 56.287 0.146 0.000 0.890 607 K CB 0.333 32.894 32.500 0.102 0.000 1.090 607 K HN -0.165 nan 8.250 nan 0.000 0.445 608 P HA 0.307 nan 4.420 nan 0.000 0.272 608 P C -0.391 176.956 177.300 0.079 0.000 1.240 608 P CA -0.138 63.039 63.100 0.127 0.000 0.791 608 P CB 0.614 32.339 31.700 0.043 0.000 0.978 609 G N -0.562 108.091 108.800 -0.246 0.000 2.441 609 G HA2 0.449 4.409 3.960 -0.000 0.000 0.294 609 G HA3 0.449 4.409 3.960 -0.000 0.000 0.294 609 G C -2.020 172.522 174.900 -0.597 0.000 1.393 609 G CA -0.599 44.283 45.100 -0.365 0.000 0.796 609 G HN 0.493 nan 8.290 nan 0.000 0.494 610 K N 0.020 120.235 120.400 -0.307 0.000 2.292 610 K HA 0.717 5.037 4.320 -0.000 0.000 0.257 610 K C 0.166 176.757 176.600 -0.015 0.000 0.940 610 K CA -0.505 55.689 56.287 -0.156 0.000 0.811 610 K CB 1.716 34.168 32.500 -0.079 0.000 1.120 610 K HN 0.876 nan 8.250 nan 0.000 0.428 611 A N 2.518 125.415 122.820 0.129 0.000 2.440 611 A HA 0.388 4.708 4.320 -0.000 0.000 0.251 611 A C -0.065 177.593 177.584 0.123 0.000 1.089 611 A CA 0.036 52.190 52.037 0.193 0.000 0.779 611 A CB 0.210 19.464 19.000 0.423 0.000 1.022 611 A HN 0.852 nan 8.150 nan 0.000 0.492 612 T N -1.053 113.555 114.554 0.090 0.000 2.812 612 T HA 0.873 5.223 4.350 -0.000 0.000 0.294 612 T C 0.046 174.777 174.700 0.052 0.000 1.159 612 T CA -0.029 62.108 62.100 0.061 0.000 1.008 612 T CB 1.263 70.157 68.868 0.044 0.000 1.289 612 T HN 2.632 nan 8.240 nan 0.000 0.514 613 G N 0.667 109.489 108.800 0.037 0.000 2.612 613 G HA2 0.048 4.008 3.960 -0.000 0.000 0.686 613 G HA3 0.048 4.008 3.960 -0.000 0.000 0.686 613 G C -0.012 174.903 174.900 0.025 0.000 1.274 613 G CA 0.136 45.253 45.100 0.028 0.000 0.849 613 G HN 1.185 nan 8.290 nan 0.000 0.595 614 K N -0.169 120.239 120.400 0.014 0.000 2.365 614 K HA 0.540 4.860 4.320 -0.000 0.000 0.195 614 K C 1.402 177.999 176.600 -0.006 0.000 1.079 614 K CA 1.239 57.528 56.287 0.004 0.000 0.979 614 K CB 0.619 33.118 32.500 -0.001 0.000 0.929 614 K HN 2.651 nan 8.250 nan 0.000 0.523 615 G N 1.329 110.128 108.800 -0.002 0.000 2.642 615 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.231 615 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.231 615 G C -1.232 173.656 174.900 -0.020 0.000 1.338 615 G CA -0.325 44.766 45.100 -0.015 0.000 0.883 615 G HN 0.194 nan 8.290 nan 0.000 0.570 616 K N -0.141 120.239 120.400 -0.034 0.000 2.509 616 K HA 0.602 4.922 4.320 -0.000 0.000 0.266 616 K C -2.927 173.642 176.600 -0.051 0.000 0.987 616 K CA -1.638 54.633 56.287 -0.026 0.000 0.868 616 K CB 2.187 34.686 32.500 -0.002 0.000 1.421 616 K HN 0.305 nan 8.250 nan 0.000 0.444 617 P HA 0.222 nan 4.420 nan 0.000 0.285 617 P C -0.701 176.575 177.300 -0.040 0.000 1.259 617 P CA -0.526 62.543 63.100 -0.052 0.000 0.794 617 P CB 0.973 32.653 31.700 -0.033 0.000 0.940 618 V N 0.521 120.391 119.914 -0.072 0.000 3.160 618 V HA 0.975 5.095 4.120 -0.000 0.000 0.310 618 V C -0.071 176.010 176.094 -0.022 0.000 1.181 618 V CA -0.855 61.429 62.300 -0.026 0.000 1.047 618 V CB 1.716 33.514 31.823 -0.042 0.000 1.068 618 V HN 0.596 nan 8.190 nan 0.000 0.441 619 G N 0.199 109.038 108.800 0.066 0.000 2.705 619 G HA2 0.516 4.476 3.960 -0.000 0.000 0.299 619 G HA3 0.516 4.476 3.960 -0.000 0.000 0.299 619 G C -0.001 174.986 174.900 0.145 0.000 1.315 619 G CA 0.207 45.350 45.100 0.073 0.000 1.045 619 G HN 1.071 nan 8.290 nan 0.000 0.517 620 D N -1.550 118.928 120.400 0.129 0.000 2.363 620 D HA -0.025 4.615 4.640 -0.000 0.000 0.226 620 D C 1.129 177.571 176.300 0.238 0.000 1.020 620 D CA 0.602 54.712 54.000 0.184 0.000 0.892 620 D CB 0.227 41.092 40.800 0.108 0.000 0.900 620 D HN 0.370 nan 8.370 nan 0.000 0.531 621 K N 0.420 120.943 120.400 0.205 0.000 2.498 621 K HA 0.120 4.440 4.320 -0.000 0.000 0.207 621 K C 0.986 177.671 176.600 0.141 0.000 1.033 621 K CA -0.484 55.886 56.287 0.138 0.000 1.138 621 K CB -0.005 32.545 32.500 0.083 0.000 0.860 621 K HN 0.231 nan 8.250 nan 0.000 0.490 622 W N 0.245 121.546 121.300 0.002 0.000 2.341 622 W HA -0.194 4.466 4.660 -0.000 0.000 0.283 622 W C 0.546 177.063 176.519 -0.003 0.000 1.215 622 W CA 0.594 57.936 57.345 -0.004 0.000 1.211 622 W CB -0.927 28.522 29.460 -0.018 0.000 1.131 622 W HN 0.050 nan 8.180 nan 0.000 0.552 623 L N 1.013 121.872 121.223 -0.607 0.000 2.554 623 L HA -0.072 4.268 4.340 -0.000 0.000 0.226 623 L C 1.844 178.596 176.870 -0.196 0.000 1.137 623 L CA 0.749 55.194 54.840 -0.659 0.000 0.863 623 L CB -0.633 40.875 42.059 -0.918 0.000 0.985 623 L HN -0.214 nan 8.230 nan 0.000 0.451 624 D N 0.220 120.568 120.400 -0.087 0.000 2.263 624 D HA -0.158 4.481 4.640 -0.000 0.000 0.208 624 D C 1.335 177.641 176.300 0.011 0.000 0.971 624 D CA 0.989 54.984 54.000 -0.007 0.000 0.867 624 D CB 0.024 40.831 40.800 0.012 0.000 0.929 624 D HN 0.264 nan 8.370 nan 0.000 0.492 625 D N -0.157 120.248 120.400 0.008 0.000 2.355 625 D HA 0.068 4.707 4.640 -0.000 0.000 0.218 625 D C 1.861 178.180 176.300 0.032 0.000 1.004 625 D CA 0.219 54.237 54.000 0.031 0.000 0.880 625 D CB 0.008 40.842 40.800 0.057 0.000 0.911 625 D HN 0.092 nan 8.370 nan 0.000 0.528 626 A N 0.438 123.275 122.820 0.029 0.000 2.015 626 A HA 0.032 4.351 4.320 -0.000 0.000 0.219 626 A C 2.196 179.819 177.584 0.066 0.000 1.163 626 A CA 1.555 53.635 52.037 0.072 0.000 0.646 626 A CB -0.548 18.563 19.000 0.184 0.000 0.806 626 A HN 0.276 nan 8.150 nan 0.000 0.448 627 G N -0.707 108.123 108.800 0.049 0.000 2.985 627 G HA2 0.187 4.147 3.960 -0.000 0.000 0.209 627 G HA3 0.187 4.147 3.960 -0.000 0.000 0.209 627 G C 0.613 175.521 174.900 0.013 0.000 1.165 627 G CA -0.096 45.019 45.100 0.024 0.000 0.776 627 G HN 0.526 nan 8.290 nan 0.000 0.541 628 K N 0.363 120.774 120.400 0.017 0.000 2.185 628 K HA 0.292 4.612 4.320 -0.000 0.000 0.240 628 K C 0.125 176.730 176.600 0.009 0.000 0.983 628 K CA -0.892 55.403 56.287 0.012 0.000 0.873 628 K CB 1.396 33.907 32.500 0.018 0.000 1.118 628 K HN -0.223 nan 8.250 nan 0.000 0.441 629 D N 1.256 121.659 120.400 0.006 0.000 2.164 629 D HA -0.296 4.343 4.640 -0.000 0.000 0.595 629 D C 1.274 177.573 176.300 -0.001 0.000 0.823 629 D CA 2.794 56.795 54.000 0.002 0.000 1.672 629 D CB -0.599 40.208 40.800 0.010 0.000 0.508 629 D HN 0.655 nan 8.370 nan 0.000 0.376 630 S N 0.256 115.970 115.700 0.023 0.000 2.582 630 S HA 0.468 4.938 4.470 -0.000 0.000 0.234 630 S C 0.875 175.513 174.600 0.063 0.000 0.961 630 S CA 0.538 58.766 58.200 0.046 0.000 0.953 630 S CB 0.703 63.948 63.200 0.075 0.000 0.800 630 S HN 0.787 nan 8.310 nan 0.000 0.471 631 G N 0.915 109.739 108.800 0.041 0.000 2.741 631 G HA2 0.232 4.191 3.960 -0.000 0.000 0.222 631 G HA3 0.232 4.191 3.960 -0.000 0.000 0.222 631 G C -0.118 174.826 174.900 0.074 0.000 1.364 631 G CA -0.559 44.573 45.100 0.053 0.000 0.866 631 G HN 1.425 nan 8.290 nan 0.000 0.555 632 A N 1.146 124.018 122.820 0.087 0.000 2.295 632 A HA 0.919 5.239 4.320 -0.000 0.000 0.318 632 A C -1.457 176.224 177.584 0.162 0.000 1.134 632 A CA -0.661 51.456 52.037 0.133 0.000 0.827 632 A CB 1.230 20.319 19.000 0.148 0.000 1.136 632 A HN 0.859 nan 8.150 nan 0.000 0.493 633 P HA 0.213 nan 4.420 nan 0.000 0.274 633 P C -0.486 176.889 177.300 0.125 0.000 1.246 633 P CA -0.267 62.900 63.100 0.113 0.000 0.795 633 P CB 0.589 32.331 31.700 0.071 0.000 1.006 634 I N 2.048 122.649 120.570 0.052 0.000 2.556 634 I HA 0.125 4.295 4.170 -0.000 0.000 0.284 634 I C -1.992 174.061 176.117 -0.107 0.000 1.114 634 I CA -2.169 59.120 61.300 -0.018 0.000 1.418 634 I CB -0.181 37.818 38.000 -0.003 0.000 1.394 634 I HN 0.143 nan 8.210 nan 0.000 0.552 635 P HA 0.045 nan 4.420 nan 0.000 0.271 635 P C 0.263 177.439 177.300 -0.206 0.000 1.216 635 P CA -0.145 62.757 63.100 -0.330 0.000 0.771 635 P CB 0.502 31.829 31.700 -0.622 0.000 0.864 636 D N 3.349 123.660 120.400 -0.148 0.000 2.190 636 D HA -0.221 4.419 4.640 -0.000 0.000 0.200 636 D C 1.337 177.576 176.300 -0.101 0.000 0.992 636 D CA 1.642 55.584 54.000 -0.097 0.000 0.854 636 D CB -0.482 40.275 40.800 -0.072 0.000 0.936 636 D HN 0.323 nan 8.370 nan 0.000 0.462 637 R N -0.318 120.099 120.500 -0.138 0.000 2.115 637 R HA 0.028 4.368 4.340 -0.000 0.000 0.226 637 R C 2.135 178.364 176.300 -0.120 0.000 1.100 637 R CA 0.616 56.644 56.100 -0.119 0.000 0.980 637 R CB -0.127 30.091 30.300 -0.137 0.000 0.875 637 R HN 0.251 nan 8.270 nan 0.000 0.445 638 I N 0.796 121.265 120.570 -0.168 0.000 2.252 638 I HA -0.152 4.017 4.170 -0.000 0.000 0.245 638 I C 2.510 178.574 176.117 -0.088 0.000 1.102 638 I CA 1.098 62.301 61.300 -0.161 0.000 1.385 638 I CB -1.374 36.477 38.000 -0.248 0.000 1.064 638 I HN 0.090 nan 8.210 nan 0.000 0.414 639 A N 0.644 123.424 122.820 -0.066 0.000 1.940 639 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 639 A C 1.958 179.550 177.584 0.013 0.000 1.176 639 A CA 1.919 53.955 52.037 -0.001 0.000 0.631 639 A CB -0.581 18.416 19.000 -0.006 0.000 0.814 639 A HN 0.357 nan 8.150 nan 0.000 0.446 640 D N -0.261 120.130 120.400 -0.015 0.000 2.144 640 D HA -0.093 4.547 4.640 -0.000 0.000 0.200 640 D C 1.807 178.109 176.300 0.003 0.000 0.978 640 D CA 0.979 54.974 54.000 -0.008 0.000 0.833 640 D CB -0.105 40.680 40.800 -0.024 0.000 0.961 640 D HN 0.237 nan 8.370 nan 0.000 0.470 641 K N 0.188 120.585 120.400 -0.004 0.000 2.167 641 K HA 0.089 4.408 4.320 -0.000 0.000 0.203 641 K C 2.052 178.683 176.600 0.052 0.000 1.052 641 K CA 0.291 56.582 56.287 0.007 0.000 0.956 641 K CB 0.020 32.509 32.500 -0.018 0.000 0.735 641 K HN 0.261 nan 8.250 nan 0.000 0.451 642 L N 0.159 121.438 121.223 0.092 0.000 2.554 642 L HA 0.172 4.512 4.340 -0.000 0.000 0.225 642 L C 1.117 178.127 176.870 0.232 0.000 1.104 642 L CA -0.293 54.681 54.840 0.223 0.000 0.866 642 L CB 0.062 42.288 42.059 0.279 0.000 1.047 642 L HN 0.015 nan 8.230 nan 0.000 0.468 643 R N 1.418 121.998 120.500 0.134 0.000 2.585 643 R HA -0.097 4.243 4.340 -0.000 0.000 0.275 643 R C 0.128 176.473 176.300 0.075 0.000 1.018 643 R CA 0.697 56.860 56.100 0.106 0.000 1.072 643 R CB 0.215 30.550 30.300 0.058 0.000 0.953 643 R HN 0.199 nan 8.270 nan 0.000 0.419 644 D N 0.569 121.006 120.400 0.062 0.000 2.946 644 D HA -0.185 4.455 4.640 -0.000 0.000 0.202 644 D C -0.703 175.575 176.300 -0.037 0.000 1.068 644 D CA 1.406 55.413 54.000 0.010 0.000 1.011 644 D CB -0.485 40.314 40.800 -0.002 0.000 1.105 644 D HN 0.598 nan 8.370 nan 0.000 0.425 645 K N 0.964 121.344 120.400 -0.034 0.000 2.202 645 K HA 0.222 4.541 4.320 -0.000 0.000 0.264 645 K C 0.657 177.007 176.600 -0.417 0.000 1.010 645 K CA -0.118 56.028 56.287 -0.236 0.000 0.940 645 K CB 0.917 33.242 32.500 -0.291 0.000 0.983 645 K HN -0.014 nan 8.250 nan 0.000 0.475 646 E N 2.028 121.891 120.200 -0.560 0.000 2.231 646 E HA 0.309 4.659 4.350 -0.000 0.000 0.277 646 E C -0.765 175.342 176.600 -0.822 0.000 0.999 646 E CA -0.298 55.792 56.400 -0.516 0.000 0.827 646 E CB 0.958 30.484 29.700 -0.290 0.000 1.101 646 E HN 0.277 nan 8.360 nan 0.000 0.393 647 F N 0.434 120.263 119.950 -0.201 0.000 2.563 647 F HA 0.300 4.827 4.527 -0.000 0.000 0.316 647 F C 1.446 177.226 175.800 -0.035 0.000 1.076 647 F CA -0.815 57.138 58.000 -0.078 0.000 0.921 647 F CB 1.615 40.637 39.000 0.036 0.000 1.209 647 F HN 0.218 nan 8.300 nan 0.000 0.462 648 K N 0.368 120.899 120.400 0.219 0.000 2.296 648 K HA 0.109 4.429 4.320 -0.000 0.000 0.200 648 K C 0.067 176.811 176.600 0.242 0.000 1.048 648 K CA 0.837 57.223 56.287 0.165 0.000 0.966 648 K CB 0.048 32.623 32.500 0.124 0.000 0.754 648 K HN 0.627 nan 8.250 nan 0.000 0.466 649 S N -1.638 114.278 115.700 0.361 0.000 2.615 649 S HA 0.173 4.642 4.470 -0.000 0.000 0.268 649 S C 0.020 174.927 174.600 0.511 0.000 1.146 649 S CA -0.959 57.477 58.200 0.393 0.000 0.818 649 S CB 0.206 63.553 63.200 0.246 0.000 1.111 649 S HN 0.021 nan 8.310 nan 0.000 0.465 650 F N 1.691 121.771 119.950 0.217 0.000 2.216 650 F HA 0.007 4.534 4.527 -0.000 0.000 0.300 650 F C 1.874 177.795 175.800 0.203 0.000 1.085 650 F CA 2.116 60.187 58.000 0.117 0.000 1.326 650 F CB -0.407 38.568 39.000 -0.040 0.000 1.027 650 F HN 0.887 nan 8.300 nan 0.000 0.497 651 D N -0.311 120.195 120.400 0.177 0.000 2.178 651 D HA -0.212 4.428 4.640 -0.000 0.000 0.201 651 D C 1.857 178.163 176.300 0.010 0.000 0.980 651 D CA 1.410 55.446 54.000 0.059 0.000 0.842 651 D CB -0.277 40.588 40.800 0.108 0.000 0.948 651 D HN 0.297 nan 8.370 nan 0.000 0.472 652 D N -1.198 119.266 120.400 0.106 0.000 2.117 652 D HA -0.190 4.450 4.640 -0.000 0.000 0.197 652 D C 1.686 178.011 176.300 0.041 0.000 0.987 652 D CA 0.730 54.812 54.000 0.137 0.000 0.829 652 D CB -0.356 40.611 40.800 0.279 0.000 0.961 652 D HN 0.299 nan 8.370 nan 0.000 0.460 653 F N 1.200 120.996 119.950 -0.257 0.000 2.186 653 F HA -0.037 4.490 4.527 -0.001 0.000 0.299 653 F C 2.296 177.720 175.800 -0.626 0.000 1.090 653 F CA 1.320 58.845 58.000 -0.793 0.000 1.307 653 F CB -0.246 38.343 39.000 -0.687 0.000 1.019 653 F HN -0.171 nan 8.300 nan 0.000 0.489 654 R N 0.960 121.079 120.500 -0.635 0.000 2.091 654 R HA -0.238 4.102 4.340 -0.000 0.000 0.238 654 R C 2.416 178.505 176.300 -0.351 0.000 1.136 654 R CA 2.021 57.785 56.100 -0.560 0.000 0.959 654 R CB -0.509 29.624 30.300 -0.279 0.000 0.856 654 R HN 0.333 nan 8.270 nan 0.000 0.437 655 K N -0.186 120.091 120.400 -0.205 0.000 2.063 655 K HA -0.137 4.183 4.320 -0.000 0.000 0.208 655 K C 1.938 178.452 176.600 -0.143 0.000 1.048 655 K CA 1.565 57.793 56.287 -0.098 0.000 0.928 655 K CB -0.171 32.280 32.500 -0.081 0.000 0.713 655 K HN 0.304 nan 8.250 nan 0.000 0.442 656 A N 0.345 123.010 122.820 -0.258 0.000 1.930 656 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 656 A C 2.185 179.545 177.584 -0.373 0.000 1.175 656 A CA 1.325 53.224 52.037 -0.229 0.000 0.627 656 A CB -0.433 18.499 19.000 -0.113 0.000 0.815 656 A HN 0.168 nan 8.150 nan 0.000 0.443 657 V N -1.969 117.529 119.914 -0.693 0.000 2.295 657 V HA -0.290 3.830 4.120 -0.000 0.000 0.246 657 V C 2.249 178.009 176.094 -0.556 0.000 1.049 657 V CA 1.878 63.719 62.300 -0.764 0.000 1.024 657 V CB -0.971 30.171 31.823 -1.134 0.000 0.648 657 V HN 0.824 nan 8.190 nan 0.000 0.447 658 W N 0.143 121.331 121.300 -0.186 0.000 2.436 658 W HA -0.045 4.615 4.660 -0.001 0.000 0.284 658 W C 2.471 178.950 176.519 -0.067 0.000 1.225 658 W CA 0.676 57.967 57.345 -0.090 0.000 1.271 658 W CB -0.151 29.263 29.460 -0.078 0.000 1.114 658 W HN 0.238 nan 8.180 nan 0.000 0.559 659 E N 0.466 120.728 120.200 0.102 0.000 2.077 659 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 659 E C 1.944 178.558 176.600 0.024 0.000 0.989 659 E CA 1.172 57.605 56.400 0.054 0.000 0.800 659 E CB -0.213 29.495 29.700 0.012 0.000 0.746 659 E HN 0.239 nan 8.360 nan 0.000 0.452 660 E N 0.540 120.719 120.200 -0.036 0.000 2.106 660 E HA -0.118 4.232 4.350 -0.000 0.000 0.192 660 E C 2.341 178.923 176.600 -0.030 0.000 0.984 660 E CA 0.478 56.847 56.400 -0.052 0.000 0.806 660 E CB -0.210 29.427 29.700 -0.106 0.000 0.750 660 E HN 0.108 nan 8.360 nan 0.000 0.458 661 V N 2.082 121.995 119.914 -0.002 0.000 2.287 661 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 661 V C 2.580 178.750 176.094 0.127 0.000 1.053 661 V CA 2.250 64.605 62.300 0.092 0.000 1.027 661 V CB -0.795 31.219 31.823 0.318 0.000 0.646 661 V HN 0.358 nan 8.190 nan 0.000 0.447 662 S N -0.463 115.322 115.700 0.143 0.000 2.474 662 S HA -0.172 4.298 4.470 -0.000 0.000 0.235 662 S C 1.737 176.377 174.600 0.066 0.000 0.997 662 S CA 1.205 59.472 58.200 0.112 0.000 0.949 662 S CB -0.402 62.863 63.200 0.107 0.000 0.766 662 S HN 0.673 nan 8.310 nan 0.000 0.517 663 K N 0.856 121.281 120.400 0.042 0.000 2.400 663 K HA 0.154 4.474 4.320 -0.000 0.000 0.194 663 K C 0.220 176.826 176.600 0.011 0.000 1.033 663 K CA 0.290 56.589 56.287 0.021 0.000 1.021 663 K CB 0.071 32.576 32.500 0.007 0.000 0.808 663 K HN 0.374 nan 8.250 nan 0.000 0.505 664 D N 0.997 121.402 120.400 0.008 0.000 2.313 664 D HA 0.091 4.730 4.640 -0.000 0.000 0.239 664 D C -2.098 174.210 176.300 0.014 0.000 1.142 664 D CA -2.297 51.697 54.000 -0.010 0.000 0.847 664 D CB 1.799 42.569 40.800 -0.051 0.000 1.082 664 D HN -0.182 nan 8.370 nan 0.000 0.480 665 P HA -0.130 nan 4.420 nan 0.000 0.215 665 P C 1.024 178.344 177.300 0.034 0.000 1.153 665 P CA 0.950 64.064 63.100 0.023 0.000 0.853 665 P CB 0.528 32.235 31.700 0.013 0.000 0.788 666 E N -0.628 119.581 120.200 0.015 0.000 2.046 666 E HA -0.035 4.315 4.350 -0.000 0.000 0.190 666 E C 2.104 178.744 176.600 0.067 0.000 0.982 666 E CA 0.954 57.369 56.400 0.024 0.000 0.800 666 E CB -0.752 28.938 29.700 -0.017 0.000 0.756 666 E HN 0.302 nan 8.360 nan 0.000 0.449 667 L N 1.199 122.442 121.223 0.033 0.000 2.217 667 L HA -0.081 4.259 4.340 -0.000 0.000 0.211 667 L C 2.364 179.438 176.870 0.340 0.000 1.107 667 L CA 1.279 56.201 54.840 0.136 0.000 0.783 667 L CB -0.348 41.648 42.059 -0.104 0.000 0.919 667 L HN 0.088 nan 8.230 nan 0.000 0.442 668 S N -1.156 114.660 115.700 0.193 0.000 2.548 668 S HA -0.047 4.423 4.470 -0.000 0.000 0.215 668 S C 1.751 176.430 174.600 0.131 0.000 0.976 668 S CA -0.093 58.212 58.200 0.175 0.000 0.908 668 S CB 0.076 63.351 63.200 0.126 0.000 0.781 668 S HN 0.276 nan 8.310 nan 0.000 0.519 669 K N 2.304 122.778 120.400 0.123 0.000 2.049 669 K HA -0.230 4.089 4.320 -0.000 0.000 0.219 669 K C 0.933 177.582 176.600 0.081 0.000 1.056 669 K CA 2.319 58.660 56.287 0.091 0.000 0.946 669 K CB -0.432 32.122 32.500 0.090 0.000 0.723 669 K HN 0.452 nan 8.250 nan 0.000 0.453 670 N N 0.074 118.828 118.700 0.091 0.000 2.383 670 N HA 0.130 4.870 4.740 -0.000 0.000 0.192 670 N C -0.734 174.809 175.510 0.056 0.000 1.141 670 N CA -0.040 53.048 53.050 0.064 0.000 0.851 670 N CB 0.180 38.701 38.487 0.056 0.000 0.976 670 N HN 0.115 nan 8.380 nan 0.000 0.465 671 L N 1.639 122.901 121.223 0.065 0.000 2.367 671 L HA 0.142 4.482 4.340 -0.000 0.000 0.275 671 L C 0.760 177.661 176.870 0.051 0.000 1.129 671 L CA -0.569 54.306 54.840 0.057 0.000 0.839 671 L CB 0.402 42.497 42.059 0.061 0.000 1.133 671 L HN 0.377 nan 8.230 nan 0.000 0.453 672 N N 3.112 121.840 118.700 0.047 0.000 2.326 672 N HA 0.087 4.827 4.740 -0.000 0.000 0.239 672 N C -2.115 173.418 175.510 0.040 0.000 1.301 672 N CA -1.227 51.845 53.050 0.038 0.000 0.909 672 N CB 0.436 38.941 38.487 0.030 0.000 1.156 672 N HN 0.285 nan 8.380 nan 0.000 0.462 673 P HA -0.224 nan 4.420 nan 0.000 0.216 673 P C 1.519 178.842 177.300 0.037 0.000 1.150 673 P CA 1.217 64.336 63.100 0.032 0.000 0.843 673 P CB 0.025 31.739 31.700 0.023 0.000 0.787 674 S N -1.253 114.470 115.700 0.040 0.000 2.368 674 S HA -0.178 4.292 4.470 -0.000 0.000 0.225 674 S C 1.949 176.592 174.600 0.072 0.000 1.030 674 S CA 1.566 59.799 58.200 0.054 0.000 0.999 674 S CB -0.948 62.286 63.200 0.056 0.000 0.844 674 S HN 0.056 nan 8.310 nan 0.000 0.459 675 N N 1.125 119.869 118.700 0.075 0.000 2.216 675 N HA 0.036 4.775 4.740 -0.000 0.000 0.183 675 N C 1.699 177.227 175.510 0.029 0.000 1.017 675 N CA 0.873 53.953 53.050 0.051 0.000 0.861 675 N CB -0.289 38.228 38.487 0.049 0.000 0.986 675 N HN 0.475 nan 8.380 nan 0.000 0.428 676 K N 0.231 120.658 120.400 0.045 0.000 2.103 676 K HA -0.070 4.249 4.320 -0.000 0.000 0.207 676 K C 2.066 178.698 176.600 0.054 0.000 1.048 676 K CA 1.004 57.323 56.287 0.053 0.000 0.930 676 K CB -0.181 32.351 32.500 0.052 0.000 0.716 676 K HN 0.052 nan 8.250 nan 0.000 0.444 677 S N 0.335 116.065 115.700 0.049 0.000 2.371 677 S HA -0.101 4.369 4.470 -0.000 0.000 0.224 677 S C 2.007 176.650 174.600 0.072 0.000 1.029 677 S CA 1.473 59.705 58.200 0.054 0.000 0.978 677 S CB -0.076 63.149 63.200 0.041 0.000 0.833 677 S HN 0.194 nan 8.310 nan 0.000 0.466 678 S N 1.186 116.919 115.700 0.054 0.000 2.353 678 S HA -0.129 4.340 4.470 -0.000 0.000 0.222 678 S C 2.032 176.720 174.600 0.147 0.000 1.035 678 S CA 1.685 59.932 58.200 0.079 0.000 1.025 678 S CB -0.717 62.454 63.200 -0.048 0.000 0.902 678 S HN 0.688 nan 8.310 nan 0.000 0.440 679 V N 1.441 121.392 119.914 0.063 0.000 2.548 679 V HA -0.056 4.064 4.120 -0.000 0.000 0.249 679 V C 2.276 178.436 176.094 0.109 0.000 1.055 679 V CA 1.663 64.010 62.300 0.079 0.000 1.065 679 V CB -1.432 30.444 31.823 0.088 0.000 0.681 679 V HN 0.587 nan 8.190 nan 0.000 0.462 680 S N 0.608 116.364 115.700 0.093 0.000 2.440 680 S HA -0.176 4.294 4.470 -0.000 0.000 0.238 680 S C 1.751 176.390 174.600 0.065 0.000 1.010 680 S CA 1.605 59.851 58.200 0.076 0.000 0.972 680 S CB -0.622 62.617 63.200 0.065 0.000 0.774 680 S HN 0.753 nan 8.310 nan 0.000 0.501 681 K N 0.247 120.698 120.400 0.085 0.000 2.372 681 K HA 0.325 4.645 4.320 -0.000 0.000 0.200 681 K C 1.115 177.644 176.600 -0.119 0.000 1.022 681 K CA 0.340 56.654 56.287 0.044 0.000 1.125 681 K CB 0.321 32.927 32.500 0.177 0.000 0.855 681 K HN 0.517 nan 8.250 nan 0.000 0.524 682 G N 0.956 109.718 108.800 -0.064 0.000 2.175 682 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.244 682 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.244 682 G C -0.291 174.496 174.900 -0.187 0.000 0.982 682 G CA -0.229 44.803 45.100 -0.113 0.000 0.641 682 G HN 0.218 nan 8.290 nan 0.000 0.527 683 Y N 1.952 122.234 120.300 -0.029 0.000 2.346 683 Y HA 0.521 5.070 4.550 -0.000 0.000 0.330 683 Y C 1.346 177.077 175.900 -0.282 0.000 1.178 683 Y CA 0.105 58.131 58.100 -0.124 0.000 1.331 683 Y CB 1.070 39.436 38.460 -0.156 0.000 1.253 683 Y HN 0.119 nan 8.280 nan 0.000 0.529 684 S N 5.942 121.509 115.700 -0.221 0.000 2.549 684 S HA 0.146 4.616 4.470 -0.000 0.000 0.283 684 S C -2.318 171.903 174.600 -0.632 0.000 1.320 684 S CA -1.128 56.665 58.200 -0.679 0.000 1.058 684 S CB 0.142 63.134 63.200 -0.347 0.000 0.882 684 S HN 0.376 nan 8.310 nan 0.000 0.498 685 P HA 0.196 nan 4.420 nan 0.000 0.275 685 P C -0.642 176.476 177.300 -0.304 0.000 1.228 685 P CA -0.412 62.425 63.100 -0.438 0.000 0.786 685 P CB 0.299 31.783 31.700 -0.361 0.000 0.927 686 F N 0.741 120.613 119.950 -0.130 0.000 2.518 686 F HA 0.100 4.627 4.527 -0.001 0.000 0.359 686 F C 2.028 177.696 175.800 -0.220 0.000 1.118 686 F CA 0.376 58.279 58.000 -0.163 0.000 1.287 686 F CB 0.185 39.112 39.000 -0.122 0.000 1.132 686 F HN 0.295 nan 8.300 nan 0.000 0.587 687 T N 0.770 115.176 114.554 -0.247 0.000 2.824 687 T HA 0.465 4.815 4.350 -0.000 0.000 0.277 687 T C -2.559 172.050 174.700 -0.152 0.000 0.975 687 T CA -2.092 59.721 62.100 -0.479 0.000 0.966 687 T CB 1.079 69.500 68.868 -0.745 0.000 1.054 687 T HN 0.181 nan 8.240 nan 0.000 0.533 688 P HA 0.260 nan 4.420 nan 0.000 0.269 688 P C 0.445 177.697 177.300 -0.080 0.000 1.215 688 P CA -0.475 62.587 63.100 -0.063 0.000 0.780 688 P CB 0.474 32.151 31.700 -0.038 0.000 0.898 689 K N 1.617 121.974 120.400 -0.072 0.000 2.147 689 K HA -0.168 4.152 4.320 -0.000 0.000 0.205 689 K C 1.364 177.927 176.600 -0.060 0.000 1.049 689 K CA 1.613 57.855 56.287 -0.074 0.000 0.936 689 K CB -0.395 32.058 32.500 -0.077 0.000 0.722 689 K HN 0.543 nan 8.250 nan 0.000 0.446 690 N N 0.363 119.032 118.700 -0.052 0.000 2.550 690 N HA -0.140 4.600 4.740 -0.000 0.000 0.186 690 N C 0.973 176.457 175.510 -0.044 0.000 1.110 690 N CA 0.890 53.915 53.050 -0.041 0.000 0.912 690 N CB 0.122 38.590 38.487 -0.032 0.000 0.968 690 N HN 0.107 nan 8.380 nan 0.000 0.448 691 Q N -0.205 119.557 119.800 -0.062 0.000 2.194 691 Q HA 0.210 4.549 4.340 -0.000 0.000 0.214 691 Q C -0.300 175.654 176.000 -0.078 0.000 0.838 691 Q CA 0.006 55.767 55.803 -0.069 0.000 0.972 691 Q CB 0.702 29.387 28.738 -0.089 0.000 1.131 691 Q HN 0.622 nan 8.270 nan 0.000 0.498 692 Q N 0.210 119.969 119.800 -0.068 0.000 2.312 692 Q HA 0.441 4.780 4.340 -0.000 0.000 0.236 692 Q C -0.573 175.410 176.000 -0.029 0.000 0.965 692 Q CA -0.234 55.539 55.803 -0.050 0.000 0.894 692 Q CB 1.811 30.525 28.738 -0.040 0.000 1.225 692 Q HN -0.153 nan 8.270 nan 0.000 0.478 693 V N 1.624 121.530 119.914 -0.014 0.000 2.488 693 V HA 0.441 4.561 4.120 -0.000 0.000 0.293 693 V C 0.593 176.687 176.094 -0.000 0.000 1.027 693 V CA 0.163 62.458 62.300 -0.008 0.000 0.862 693 V CB 0.682 32.504 31.823 -0.003 0.000 1.008 693 V HN 1.098 nan 8.190 nan 0.000 0.428 694 G N 4.857 113.655 108.800 -0.004 0.000 2.651 694 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.315 694 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.315 694 G C 1.081 175.987 174.900 0.009 0.000 1.258 694 G CA 0.665 45.766 45.100 0.001 0.000 1.002 694 G HN 1.570 nan 8.290 nan 0.000 0.551 695 G N 0.041 108.851 108.800 0.016 0.000 2.920 695 G HA2 0.296 4.256 3.960 -0.000 0.000 0.208 695 G HA3 0.296 4.256 3.960 -0.000 0.000 0.208 695 G C 0.888 175.811 174.900 0.038 0.000 1.159 695 G CA 0.757 45.873 45.100 0.028 0.000 0.784 695 G HN 0.648 nan 8.290 nan 0.000 0.535 696 R N 0.770 121.288 120.500 0.031 0.000 2.235 696 R HA 0.336 4.676 4.340 -0.000 0.000 0.338 696 R C 0.400 176.717 176.300 0.028 0.000 1.087 696 R CA -0.049 56.071 56.100 0.034 0.000 0.948 696 R CB 0.634 30.955 30.300 0.035 0.000 1.099 696 R HN 0.133 nan 8.270 nan 0.000 0.483 697 K N 1.090 121.519 120.400 0.049 0.000 2.402 697 K HA 0.109 4.429 4.320 -0.000 0.000 0.204 697 K C 0.212 176.834 176.600 0.036 0.000 1.056 697 K CA 0.055 56.399 56.287 0.095 0.000 1.069 697 K CB 1.148 33.813 32.500 0.276 0.000 0.888 697 K HN 0.321 nan 8.250 nan 0.000 0.546 698 V N -2.103 117.764 119.914 -0.079 0.000 3.001 698 V HA 0.462 4.581 4.120 -0.000 0.000 0.314 698 V C -0.373 175.626 176.094 -0.158 0.000 1.099 698 V CA -1.395 60.785 62.300 -0.200 0.000 0.989 698 V CB 0.702 32.367 31.823 -0.263 0.000 1.040 698 V HN -0.010 nan 8.190 nan 0.000 0.434 699 Y N 0.883 121.109 120.300 -0.122 0.000 2.683 699 Y HA 0.332 4.882 4.550 -0.000 0.000 0.340 699 Y C 0.921 176.884 175.900 0.106 0.000 1.245 699 Y CA 0.686 58.782 58.100 -0.008 0.000 1.485 699 Y CB 0.329 38.794 38.460 0.007 0.000 1.328 699 Y HN 0.690 nan 8.280 nan 0.000 0.603 700 E N 2.813 123.190 120.200 0.296 0.000 2.266 700 E HA 0.441 4.791 4.350 -0.000 0.000 0.268 700 E C -1.312 175.415 176.600 0.212 0.000 0.879 700 E CA -0.852 55.706 56.400 0.264 0.000 0.762 700 E CB 1.974 31.847 29.700 0.287 0.000 1.199 700 E HN 0.426 nan 8.360 nan 0.000 0.422 701 L N 2.671 124.047 121.223 0.255 0.000 2.292 701 L HA 0.375 4.714 4.340 -0.000 0.000 0.284 701 L C -0.216 176.731 176.870 0.129 0.000 1.065 701 L CA -0.554 54.409 54.840 0.205 0.000 0.806 701 L CB 0.401 42.644 42.059 0.307 0.000 1.175 701 L HN 0.545 nan 8.230 nan 0.000 0.431 702 H N 1.406 120.389 119.070 -0.145 0.000 2.538 702 H HA 0.391 4.947 4.556 -0.000 0.000 0.353 702 H C -1.143 174.085 175.328 -0.167 0.000 1.109 702 H CA -0.714 55.230 56.048 -0.173 0.000 1.192 702 H CB 1.037 30.574 29.762 -0.376 0.000 1.555 702 H HN 0.483 nan 8.280 nan 0.000 0.518 703 H N 3.789 122.602 119.070 -0.427 0.000 2.652 703 H HA 0.089 4.645 4.556 -0.001 0.000 0.298 703 H C 0.517 175.413 175.328 -0.721 0.000 1.076 703 H CA -0.187 55.582 56.048 -0.465 0.000 1.360 703 H CB 0.958 30.532 29.762 -0.315 0.000 1.421 703 H HN 0.753 nan 8.280 nan 0.000 0.464 704 D N 2.784 122.921 120.400 -0.438 0.000 2.087 704 D HA -0.164 4.475 4.640 -0.000 0.000 0.192 704 D C 0.528 176.785 176.300 -0.070 0.000 0.993 704 D CA 1.165 55.024 54.000 -0.234 0.000 0.828 704 D CB 0.263 41.020 40.800 -0.072 0.000 0.968 704 D HN 0.410 nan 8.370 nan 0.000 0.448 705 K N 0.725 121.099 120.400 -0.043 0.000 2.310 705 K HA 0.225 4.545 4.320 -0.000 0.000 0.290 705 K C -2.537 174.048 176.600 -0.026 0.000 1.077 705 K CA -1.703 54.575 56.287 -0.015 0.000 0.922 705 K CB 1.224 33.714 32.500 -0.017 0.000 1.057 705 K HN -0.081 nan 8.250 nan 0.000 0.479 706 P HA -0.057 nan 4.420 nan 0.000 0.267 706 P C 0.586 177.822 177.300 -0.107 0.000 1.200 706 P CA 0.152 63.241 63.100 -0.018 0.000 0.772 706 P CB 0.511 32.234 31.700 0.039 0.000 0.855 707 I N 1.336 121.774 120.570 -0.219 0.000 2.248 707 I HA -0.305 3.865 4.170 -0.000 0.000 0.248 707 I C 2.064 178.094 176.117 -0.146 0.000 1.107 707 I CA 2.103 63.249 61.300 -0.257 0.000 1.373 707 I CB -0.660 37.111 38.000 -0.381 0.000 1.055 707 I HN 0.407 nan 8.210 nan 0.000 0.418 708 S N -0.074 115.562 115.700 -0.106 0.000 2.469 708 S HA -0.187 4.282 4.470 -0.000 0.000 0.238 708 S C 1.568 176.139 174.600 -0.048 0.000 0.998 708 S CA 0.795 58.954 58.200 -0.068 0.000 0.957 708 S CB -0.307 62.863 63.200 -0.049 0.000 0.764 708 S HN 0.578 nan 8.310 nan 0.000 0.514 709 Q N 0.243 120.015 119.800 -0.047 0.000 2.172 709 Q HA 0.402 4.742 4.340 -0.000 0.000 0.217 709 Q C 0.917 176.894 176.000 -0.039 0.000 0.832 709 Q CA 0.125 55.910 55.803 -0.031 0.000 1.010 709 Q CB 0.689 29.418 28.738 -0.014 0.000 1.133 709 Q HN 0.695 nan 8.270 nan 0.000 0.489 710 G N 0.353 109.119 108.800 -0.057 0.000 2.159 710 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.256 710 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.256 710 G C 0.409 175.269 174.900 -0.066 0.000 0.977 710 G CA -0.281 44.785 45.100 -0.057 0.000 0.652 710 G HN 0.512 nan 8.290 nan 0.000 0.531 711 G N -0.095 108.655 108.800 -0.084 0.000 2.432 711 G HA2 0.453 4.412 3.960 -0.000 0.000 0.239 711 G HA3 0.453 4.412 3.960 -0.000 0.000 0.239 711 G C 0.130 174.949 174.900 -0.136 0.000 1.291 711 G CA 0.035 45.080 45.100 -0.092 0.000 0.863 711 G HN 0.545 nan 8.290 nan 0.000 0.560 712 E N 1.034 121.179 120.200 -0.092 0.000 2.331 712 E HA 0.132 4.482 4.350 -0.000 0.000 0.272 712 E C 1.121 177.621 176.600 -0.167 0.000 1.036 712 E CA -0.770 55.572 56.400 -0.097 0.000 0.864 712 E CB 1.871 31.556 29.700 -0.026 0.000 1.035 712 E HN 0.193 nan 8.360 nan 0.000 0.408 713 V N 2.608 122.361 119.914 -0.268 0.000 2.295 713 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 713 V C 0.892 176.739 176.094 -0.411 0.000 1.049 713 V CA 1.705 63.697 62.300 -0.514 0.000 1.024 713 V CB -0.462 30.985 31.823 -0.625 0.000 0.648 713 V HN 0.683 nan 8.190 nan 0.000 0.447 714 Y N -1.046 119.198 120.300 -0.093 0.000 2.607 714 Y HA 0.360 4.909 4.550 -0.000 0.000 0.266 714 Y C 0.521 176.289 175.900 -0.221 0.000 1.178 714 Y CA -1.014 56.925 58.100 -0.268 0.000 1.226 714 Y CB 0.116 38.455 38.460 -0.201 0.000 1.144 714 Y HN 0.158 nan 8.280 nan 0.000 0.528 715 D N 0.876 121.267 120.400 -0.014 0.000 2.336 715 D HA 0.089 4.729 4.640 -0.000 0.000 0.249 715 D C 0.840 177.134 176.300 -0.010 0.000 1.213 715 D CA 0.193 54.193 54.000 0.001 0.000 0.870 715 D CB 0.803 41.607 40.800 0.007 0.000 1.076 715 D HN 0.290 nan 8.370 nan 0.000 0.483 716 M N 1.911 121.519 119.600 0.013 0.000 2.619 716 M HA -0.023 4.457 4.480 -0.000 0.000 0.251 716 M C 0.478 176.795 176.300 0.029 0.000 1.106 716 M CA 0.450 55.779 55.300 0.047 0.000 1.086 716 M CB 0.338 32.996 32.600 0.096 0.000 1.465 716 M HN 0.260 nan 8.290 nan 0.000 0.506 717 D N -0.016 120.394 120.400 0.017 0.000 2.340 717 D HA -0.020 4.620 4.640 -0.000 0.000 0.220 717 D C 0.979 177.281 176.300 0.003 0.000 1.039 717 D CA 0.692 54.699 54.000 0.011 0.000 0.866 717 D CB -0.089 40.717 40.800 0.010 0.000 0.913 717 D HN 0.306 nan 8.370 nan 0.000 0.523 718 N N 0.056 118.752 118.700 -0.005 0.000 2.184 718 N HA 0.121 4.861 4.740 -0.000 0.000 0.206 718 N C -0.391 175.076 175.510 -0.072 0.000 1.151 718 N CA 0.027 53.065 53.050 -0.021 0.000 0.878 718 N CB 0.684 39.171 38.487 0.000 0.000 1.014 718 N HN -0.008 nan 8.380 nan 0.000 0.512 719 I N 1.204 121.737 120.570 -0.062 0.000 2.441 719 I HA 0.437 4.607 4.170 -0.000 0.000 0.295 719 I C -0.184 175.920 176.117 -0.021 0.000 0.994 719 I CA -0.908 60.327 61.300 -0.108 0.000 1.144 719 I CB 1.431 39.421 38.000 -0.017 0.000 1.314 719 I HN -0.153 nan 8.210 nan 0.000 0.445 720 R N 4.663 125.159 120.500 -0.007 0.000 2.807 720 R HA 0.638 4.978 4.340 -0.000 0.000 0.276 720 R C -1.261 175.093 176.300 0.089 0.000 0.979 720 R CA -1.000 55.145 56.100 0.075 0.000 0.928 720 R CB 2.169 32.550 30.300 0.134 0.000 1.191 720 R HN 0.273 nan 8.270 nan 0.000 0.471 721 V N 1.941 121.920 119.914 0.107 0.000 2.407 721 V HA 0.415 4.535 4.120 -0.000 0.000 0.278 721 V C 0.497 176.658 176.094 0.112 0.000 1.037 721 V CA -0.374 61.998 62.300 0.120 0.000 0.900 721 V CB 1.313 33.188 31.823 0.086 0.000 0.983 721 V HN 0.976 nan 8.190 nan 0.000 0.459 722 T N 0.535 115.163 114.554 0.123 0.000 2.916 722 T HA 0.675 5.024 4.350 -0.000 0.000 0.292 722 T C -0.046 174.747 174.700 0.155 0.000 1.064 722 T CA -0.518 61.631 62.100 0.082 0.000 1.011 722 T CB 1.883 70.701 68.868 -0.084 0.000 1.152 722 T HN 0.714 nan 8.240 nan 0.000 0.510 723 T N -0.970 113.632 114.554 0.080 0.000 2.874 723 T HA 0.438 4.788 4.350 -0.000 0.000 0.281 723 T C -1.927 172.786 174.700 0.022 0.000 0.994 723 T CA -1.731 60.351 62.100 -0.029 0.000 1.015 723 T CB 0.623 69.443 68.868 -0.081 0.000 1.028 723 T HN 0.291 nan 8.240 nan 0.000 0.523 724 P HA -0.087 nan 4.420 nan 0.000 0.215 724 P C 1.553 178.879 177.300 0.043 0.000 1.153 724 P CA 0.972 64.102 63.100 0.049 0.000 0.853 724 P CB 0.064 31.769 31.700 0.007 0.000 0.788 725 K N 0.133 120.536 120.400 0.004 0.000 2.026 725 K HA -0.172 4.148 4.320 -0.000 0.000 0.208 725 K C 2.230 178.836 176.600 0.010 0.000 1.048 725 K CA 1.589 57.877 56.287 0.001 0.000 0.929 725 K CB -0.810 31.681 32.500 -0.015 0.000 0.713 725 K HN -0.249 nan 8.250 nan 0.000 0.439 726 R N -0.290 120.218 120.500 0.013 0.000 2.096 726 R HA -0.074 4.266 4.340 -0.000 0.000 0.235 726 R C 2.284 178.596 176.300 0.021 0.000 1.127 726 R CA 2.109 58.211 56.100 0.003 0.000 0.968 726 R CB -0.859 29.438 30.300 -0.005 0.000 0.861 726 R HN 0.631 nan 8.270 nan 0.000 0.440 727 H N -0.966 118.063 119.070 -0.067 0.000 2.428 727 H HA 0.033 4.588 4.556 -0.000 0.000 0.296 727 H C 1.760 177.071 175.328 -0.028 0.000 1.062 727 H CA 1.373 57.371 56.048 -0.084 0.000 1.350 727 H CB 0.182 29.957 29.762 0.023 0.000 1.403 727 H HN 0.196 nan 8.280 nan 0.000 0.533 728 I N 0.528 121.117 120.570 0.031 0.000 2.439 728 I HA -0.203 3.967 4.170 -0.000 0.000 0.251 728 I C 1.736 177.844 176.117 -0.015 0.000 1.139 728 I CA 0.737 62.030 61.300 -0.012 0.000 1.438 728 I CB -0.069 37.930 38.000 -0.002 0.000 1.085 728 I HN 0.242 nan 8.210 nan 0.000 0.427 729 D N 1.061 121.447 120.400 -0.022 0.000 2.123 729 D HA -0.091 4.549 4.640 -0.000 0.000 0.200 729 D C 2.280 178.540 176.300 -0.068 0.000 0.976 729 D CA 1.221 55.201 54.000 -0.033 0.000 0.831 729 D CB -0.096 40.687 40.800 -0.029 0.000 0.974 729 D HN 0.274 nan 8.370 nan 0.000 0.469 730 I N 0.577 121.068 120.570 -0.133 0.000 2.208 730 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 730 I C 1.417 177.364 176.117 -0.283 0.000 1.097 730 I CA 1.200 62.346 61.300 -0.257 0.000 1.363 730 I CB -0.130 37.594 38.000 -0.460 0.000 1.051 730 I HN 0.124 nan 8.210 nan 0.000 0.413 731 H N 1.991 121.035 119.070 -0.044 0.000 2.537 731 H HA 0.234 4.790 4.556 -0.001 0.000 0.295 731 H C -0.084 175.222 175.328 -0.037 0.000 1.054 731 H CA -0.110 55.913 56.048 -0.042 0.000 1.156 731 H CB 0.142 29.847 29.762 -0.095 0.000 1.468 731 H HN 0.150 nan 8.280 nan 0.000 0.551 732 R N 0.236 120.760 120.500 0.039 0.000 3.264 732 R HA -0.184 4.156 4.340 -0.000 0.000 0.251 732 R C 1.075 177.388 176.300 0.022 0.000 0.971 732 R CA 0.751 56.864 56.100 0.023 0.000 0.658 732 R CB -2.704 27.611 30.300 0.026 0.000 1.095 732 R HN 0.808 nan 8.270 nan 0.000 0.443 733 G N -1.364 107.445 108.800 0.015 0.000 2.176 733 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.232 733 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.232 733 G C 0.175 175.076 174.900 0.001 0.000 0.986 733 G CA 0.554 45.658 45.100 0.006 0.000 0.643 733 G HN 0.495 nan 8.290 nan 0.000 0.522 734 K N 0.000 120.403 120.400 0.006 0.000 2.780 734 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 734 K CA 0.000 56.274 56.287 -0.022 0.000 0.838 734 K CB 0.000 32.480 32.500 -0.033 0.000 1.064 734 K HN 0.000 nan 8.250 nan 0.000 0.543