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 1dii_1_D DATA FIRST_RESID 602 DATA SEQUENCE SQWGSGKNLY DKVCGHCHKP EVGVGPVLEG RGLPEAYIKD IVRNGFRAMP DATA SEQUENCE AFPASYVDDE SLTQVAEYLS SLP 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 602 S HA 0.000 nan 4.470 nan 0.000 0.000 602 S C 0.000 174.592 174.600 -0.014 0.000 0.000 602 S CA 0.000 58.210 58.200 0.017 0.000 0.000 602 S CB 0.000 63.223 63.200 0.038 0.000 0.000 603 Q N 2.396 122.189 119.800 -0.012 0.000 2.096 603 Q HA -0.111 4.230 4.340 0.000 0.000 0.204 603 Q C 0.295 176.079 176.000 -0.360 0.000 0.982 603 Q CA 2.201 57.913 55.803 -0.152 0.000 0.850 603 Q CB 0.008 28.711 28.738 -0.058 0.000 0.901 603 Q HN 0.854 nan 8.270 nan 0.000 0.422 604 W N -1.614 119.681 121.300 -0.007 0.000 3.008 604 W HA 0.348 5.009 4.660 0.000 0.000 0.355 604 W C 1.239 177.745 176.519 -0.022 0.000 1.095 604 W CA 0.318 57.655 57.345 -0.013 0.000 1.738 604 W CB 0.760 30.214 29.460 -0.010 0.000 1.091 604 W HN 0.444 nan 8.180 nan 0.000 0.574 605 G N 0.764 109.630 108.800 0.109 0.000 5.155 605 G HA2 -0.359 3.601 3.960 0.000 0.000 0.239 605 G HA3 -0.359 3.601 3.960 0.000 0.000 0.239 605 G C 0.567 175.506 174.900 0.064 0.000 1.409 605 G CA 0.742 45.878 45.100 0.060 0.000 0.927 605 G HN 0.482 nan 8.290 nan 0.000 0.710 606 S N -0.016 115.724 115.700 0.066 0.000 2.671 606 S HA 0.708 5.178 4.470 0.000 0.000 0.299 606 S C 1.263 175.863 174.600 0.000 0.000 1.116 606 S CA 0.383 58.594 58.200 0.018 0.000 0.912 606 S CB 1.526 64.710 63.200 -0.027 0.000 1.130 606 S HN 1.699 nan 8.310 nan 0.000 0.501 607 G N 0.379 109.147 108.800 -0.053 0.000 2.421 607 G HA2 -0.095 3.865 3.960 0.000 0.000 0.217 607 G HA3 -0.095 3.865 3.960 0.000 0.000 0.217 607 G C 1.157 175.880 174.900 -0.294 0.000 1.143 607 G CA 0.606 45.656 45.100 -0.083 0.000 0.784 607 G HN 0.768 nan 8.290 nan 0.000 0.541 608 K N 0.432 120.472 120.400 -0.601 0.000 2.147 608 K HA -0.114 4.207 4.320 0.000 0.000 0.205 608 K C 2.217 178.620 176.600 -0.328 0.000 1.049 608 K CA 1.359 57.074 56.287 -0.953 0.000 0.936 608 K CB -0.158 31.852 32.500 -0.815 0.000 0.722 608 K HN 0.267 nan 8.250 nan 0.000 0.446 609 N N 0.802 119.409 118.700 -0.154 0.000 2.080 609 N HA -0.164 4.576 4.740 0.000 0.000 0.189 609 N C 1.713 177.230 175.510 0.012 0.000 1.036 609 N CA 0.945 53.993 53.050 -0.004 0.000 0.846 609 N CB -0.211 38.333 38.487 0.094 0.000 1.015 609 N HN 0.150 nan 8.380 nan 0.000 0.423 610 L N -0.160 121.034 121.223 -0.048 0.000 2.079 610 L HA -0.120 4.220 4.340 0.000 0.000 0.210 610 L C 1.931 178.621 176.870 -0.301 0.000 1.081 610 L CA 1.633 56.252 54.840 -0.368 0.000 0.752 610 L CB -1.102 40.675 42.059 -0.470 0.000 0.896 610 L HN 0.307 nan 8.230 nan 0.000 0.433 611 Y N 0.183 120.327 120.300 -0.260 0.000 2.163 611 Y HA -0.190 4.360 4.550 0.000 0.000 0.288 611 Y C 2.287 178.085 175.900 -0.170 0.000 1.136 611 Y CA 1.978 59.972 58.100 -0.177 0.000 1.147 611 Y CB -0.259 38.165 38.460 -0.061 0.000 0.987 611 Y HN 0.291 nan 8.280 nan 0.000 0.509 612 D N -0.322 119.967 120.400 -0.185 0.000 2.178 612 D HA -0.122 4.518 4.640 0.000 0.000 0.202 612 D C 1.834 177.965 176.300 -0.282 0.000 0.974 612 D CA 1.043 54.896 54.000 -0.245 0.000 0.841 612 D CB 0.117 40.860 40.800 -0.095 0.000 0.953 612 D HN 0.297 nan 8.370 nan 0.000 0.478 613 K N 0.087 120.408 120.400 -0.133 0.000 2.211 613 K HA 0.080 4.400 4.320 0.000 0.000 0.201 613 K C 1.924 178.569 176.600 0.075 0.000 1.052 613 K CA 0.270 56.586 56.287 0.049 0.000 0.973 613 K CB 0.223 32.876 32.500 0.256 0.000 0.766 613 K HN 0.103 nan 8.250 nan 0.000 0.466 614 V N -0.125 119.680 119.914 -0.181 0.000 3.430 614 V HA -0.093 4.028 4.120 0.000 0.000 0.211 614 V C 2.286 178.273 176.094 -0.180 0.000 1.173 614 V CA 0.545 62.737 62.300 -0.180 0.000 1.310 614 V CB -0.527 30.967 31.823 -0.548 0.000 1.361 614 V HN 0.113 nan 8.190 nan 0.000 0.512 615 C N 1.943 121.066 119.300 -0.296 0.000 2.398 615 C HA -0.116 4.344 4.460 0.000 0.000 0.276 615 C C 2.873 177.721 174.990 -0.236 0.000 1.222 615 C CA 1.022 59.947 59.018 -0.156 0.000 1.746 615 C CB -1.800 25.918 27.740 -0.038 0.000 2.039 615 C HN 0.758 nan 8.230 nan 0.000 0.470 616 G N -0.571 107.787 108.800 -0.737 0.000 2.479 616 G HA2 -0.236 3.724 3.960 0.000 0.000 0.220 616 G HA3 -0.236 3.724 3.960 0.000 0.000 0.220 616 G C 1.089 175.754 174.900 -0.392 0.000 1.115 616 G CA 1.021 45.619 45.100 -0.837 0.000 0.757 616 G HN 0.767 nan 8.290 nan 0.000 0.560 617 H N -1.618 117.331 119.070 -0.201 0.000 2.518 617 H HA 0.013 4.569 4.556 0.000 0.000 0.289 617 H C 2.066 177.336 175.328 -0.097 0.000 1.051 617 H CA 1.110 57.091 56.048 -0.112 0.000 1.280 617 H CB 0.194 29.911 29.762 -0.075 0.000 1.380 617 H HN 0.436 nan 8.280 nan 0.000 0.566 618 C N -2.012 117.273 119.300 -0.025 0.000 2.735 618 C HA 0.088 4.548 4.460 0.000 0.000 0.444 618 C C 2.140 176.995 174.990 -0.226 0.000 1.331 618 C CA -0.210 58.726 59.018 -0.137 0.000 2.225 618 C CB 0.073 27.682 27.740 -0.218 0.000 2.917 618 C HN 0.654 nan 8.230 nan 0.000 0.567 619 H N 1.107 120.169 119.070 -0.012 0.000 2.525 619 H HA 0.126 4.682 4.556 0.000 0.000 0.275 619 H C 0.668 176.038 175.328 0.071 0.000 0.984 619 H CA 0.641 56.715 56.048 0.044 0.000 1.264 619 H CB 0.012 29.841 29.762 0.112 0.000 1.432 619 H HN 0.452 nan 8.280 nan 0.000 0.549 620 K N 2.710 123.169 120.400 0.099 0.000 2.484 620 K HA -0.038 4.282 4.320 0.000 0.000 0.280 620 K C -1.351 175.307 176.600 0.097 0.000 1.013 620 K CA -1.126 55.231 56.287 0.115 0.000 1.029 620 K CB 0.826 33.332 32.500 0.011 0.000 0.902 620 K HN 0.113 nan 8.250 nan 0.000 0.481 621 P HA -0.292 nan 4.420 nan 0.000 0.218 621 P C 0.750 178.080 177.300 0.049 0.000 1.150 621 P CA 1.604 64.749 63.100 0.074 0.000 0.841 621 P CB 0.157 31.897 31.700 0.066 0.000 0.784 622 E N 0.017 120.242 120.200 0.043 0.000 2.208 622 E HA -0.062 4.288 4.350 0.000 0.000 0.193 622 E C 1.851 178.464 176.600 0.023 0.000 0.988 622 E CA 0.999 57.417 56.400 0.030 0.000 0.828 622 E CB -1.094 28.623 29.700 0.027 0.000 0.763 622 E HN 0.144 nan 8.360 nan 0.000 0.478 623 V N 1.104 121.030 119.914 0.020 0.000 2.284 623 V HA 0.108 4.228 4.120 0.000 0.000 0.236 623 V C 1.883 177.980 176.094 0.006 0.000 1.044 623 V CA 1.507 63.813 62.300 0.011 0.000 1.019 623 V CB -1.120 30.705 31.823 0.002 0.000 0.657 623 V HN 0.525 nan 8.190 nan 0.000 0.465 624 G N -0.649 108.153 108.800 0.003 0.000 2.142 624 G HA2 -0.207 3.753 3.960 0.000 0.000 0.225 624 G HA3 -0.207 3.753 3.960 0.000 0.000 0.225 624 G C 0.503 175.390 174.900 -0.023 0.000 1.015 624 G CA 0.338 45.440 45.100 0.003 0.000 0.716 624 G HN 0.314 nan 8.290 nan 0.000 0.508 625 V N -0.195 119.682 119.914 -0.062 0.000 2.488 625 V HA 0.379 4.500 4.120 0.000 0.000 0.246 625 V C 1.924 177.950 176.094 -0.114 0.000 1.046 625 V CA 2.163 64.414 62.300 -0.082 0.000 1.053 625 V CB -0.043 31.722 31.823 -0.097 0.000 0.679 625 V HN 0.947 nan 8.190 nan 0.000 0.458 626 G N 0.085 108.757 108.800 -0.213 0.000 2.511 626 G HA2 0.623 4.583 3.960 0.000 0.000 0.318 626 G HA3 0.623 4.583 3.960 0.000 0.000 0.318 626 G C -2.932 172.007 174.900 0.066 0.000 1.210 626 G CA -1.284 43.684 45.100 -0.220 0.000 0.969 626 G HN 0.080 nan 8.290 nan 0.000 0.484 627 P HA 0.184 nan 4.420 nan 0.000 0.272 627 P C 0.104 177.588 177.300 0.306 0.000 1.230 627 P CA -0.267 62.968 63.100 0.226 0.000 0.788 627 P CB 1.149 32.963 31.700 0.191 0.000 0.949 628 V N 2.825 122.846 119.914 0.179 0.000 2.585 628 V HA -0.048 4.072 4.120 0.000 0.000 0.296 628 V C 1.752 177.894 176.094 0.080 0.000 1.035 628 V CA 0.622 63.007 62.300 0.143 0.000 1.084 628 V CB -0.153 31.721 31.823 0.084 0.000 0.953 628 V HN 0.444 nan 8.190 nan 0.000 0.483 629 L N 2.675 123.920 121.223 0.038 0.000 2.672 629 L HA 0.279 4.619 4.340 0.000 0.000 0.236 629 L C 0.915 177.719 176.870 -0.110 0.000 1.092 629 L CA 0.063 54.867 54.840 -0.060 0.000 0.887 629 L CB 0.145 42.117 42.059 -0.146 0.000 1.168 629 L HN 0.625 nan 8.230 nan 0.000 0.502 630 E N 1.717 121.853 120.200 -0.108 0.000 2.383 630 E HA 0.166 4.516 4.350 0.000 0.000 0.257 630 E C 0.859 177.375 176.600 -0.139 0.000 1.079 630 E CA 0.482 56.773 56.400 -0.181 0.000 0.934 630 E CB 0.289 29.909 29.700 -0.135 0.000 0.978 630 E HN 0.334 nan 8.360 nan 0.000 0.462 631 G N 3.786 112.483 108.800 -0.173 0.000 2.273 631 G HA2 -0.352 3.608 3.960 0.000 0.000 0.280 631 G HA3 -0.352 3.608 3.960 0.000 0.000 0.280 631 G C 0.665 175.514 174.900 -0.086 0.000 1.047 631 G CA 0.262 45.285 45.100 -0.128 0.000 0.869 631 G HN 0.608 nan 8.290 nan 0.000 0.502 632 R N -0.416 120.036 120.500 -0.080 0.000 2.365 632 R HA 0.347 4.687 4.340 0.000 0.000 0.223 632 R C 1.969 178.237 176.300 -0.054 0.000 0.899 632 R CA 0.523 56.591 56.100 -0.054 0.000 1.059 632 R CB 0.295 30.573 30.300 -0.037 0.000 1.086 632 R HN 1.291 nan 8.270 nan 0.000 0.522 633 G N 1.999 110.761 108.800 -0.063 0.000 2.221 633 G HA2 -0.264 3.697 3.960 0.000 0.000 0.265 633 G HA3 -0.264 3.697 3.960 0.000 0.000 0.265 633 G C -0.169 174.706 174.900 -0.042 0.000 1.041 633 G CA -0.064 45.003 45.100 -0.055 0.000 0.807 633 G HN 0.096 nan 8.290 nan 0.000 0.502 634 L N 0.839 122.045 121.223 -0.027 0.000 2.462 634 L HA 0.377 4.718 4.340 0.000 0.000 0.272 634 L C -1.259 175.628 176.870 0.029 0.000 1.166 634 L CA -1.346 53.502 54.840 0.013 0.000 0.880 634 L CB 0.136 42.249 42.059 0.090 0.000 1.142 634 L HN -0.046 nan 8.230 nan 0.000 0.473 635 P HA -0.043 nan 4.420 nan 0.000 0.267 635 P C 0.626 177.966 177.300 0.067 0.000 1.200 635 P CA -0.149 62.974 63.100 0.039 0.000 0.772 635 P CB 0.581 32.301 31.700 0.033 0.000 0.855 636 E N 2.397 122.617 120.200 0.034 0.000 2.110 636 E HA -0.232 4.118 4.350 0.000 0.000 0.193 636 E C 1.636 178.255 176.600 0.031 0.000 0.988 636 E CA 1.331 57.745 56.400 0.023 0.000 0.804 636 E CB -0.288 29.419 29.700 0.013 0.000 0.745 636 E HN 0.493 nan 8.360 nan 0.000 0.458 637 A N 0.105 122.952 122.820 0.046 0.000 2.019 637 A HA -0.184 4.136 4.320 0.000 0.000 0.219 637 A C 1.921 179.553 177.584 0.080 0.000 1.164 637 A CA 1.306 53.373 52.037 0.050 0.000 0.644 637 A CB -0.655 18.372 19.000 0.046 0.000 0.805 637 A HN 0.574 nan 8.150 nan 0.000 0.449 638 Y N 0.151 120.428 120.300 -0.039 0.000 2.231 638 Y HA 0.018 4.568 4.550 0.000 0.000 0.294 638 Y C 1.924 177.794 175.900 -0.050 0.000 1.120 638 Y CA 1.066 59.134 58.100 -0.054 0.000 1.141 638 Y CB -0.258 38.161 38.460 -0.068 0.000 1.022 638 Y HN 0.222 nan 8.280 nan 0.000 0.523 639 I N 0.293 120.792 120.570 -0.117 0.000 2.335 639 I HA -0.331 3.839 4.170 0.000 0.000 0.251 639 I C 2.166 178.195 176.117 -0.147 0.000 1.129 639 I CA 1.557 62.748 61.300 -0.181 0.000 1.402 639 I CB -0.347 37.608 38.000 -0.074 0.000 1.069 639 I HN 0.232 nan 8.210 nan 0.000 0.424 640 K N 0.494 120.844 120.400 -0.085 0.000 2.103 640 K HA -0.145 4.175 4.320 0.000 0.000 0.204 640 K C 1.500 178.065 176.600 -0.058 0.000 1.052 640 K CA 1.537 57.796 56.287 -0.047 0.000 0.945 640 K CB -0.113 32.380 32.500 -0.011 0.000 0.722 640 K HN 0.272 nan 8.250 nan 0.000 0.443 641 D N 0.525 120.869 120.400 -0.094 0.000 2.194 641 D HA -0.067 4.573 4.640 0.000 0.000 0.204 641 D C 1.701 177.926 176.300 -0.125 0.000 0.964 641 D CA 0.613 54.563 54.000 -0.084 0.000 0.846 641 D CB 0.205 40.975 40.800 -0.051 0.000 0.962 641 D HN 0.002 nan 8.370 nan 0.000 0.490 642 I N 0.376 120.792 120.570 -0.257 0.000 2.286 642 I HA -0.143 4.027 4.170 0.000 0.000 0.245 642 I C 2.250 178.342 176.117 -0.042 0.000 1.104 642 I CA 0.794 61.965 61.300 -0.213 0.000 1.397 642 I CB -0.858 36.901 38.000 -0.401 0.000 1.072 642 I HN -0.013 nan 8.210 nan 0.000 0.417 643 V N 1.038 120.934 119.914 -0.031 0.000 2.358 643 V HA -0.182 3.938 4.120 0.000 0.000 0.246 643 V C 2.642 178.794 176.094 0.098 0.000 1.047 643 V CA 1.443 63.792 62.300 0.081 0.000 1.035 643 V CB -0.586 31.265 31.823 0.048 0.000 0.658 643 V HN 0.332 nan 8.190 nan 0.000 0.452 644 R N 0.191 120.719 120.500 0.046 0.000 2.153 644 R HA 0.009 4.349 4.340 0.000 0.000 0.218 644 R C 1.729 178.050 176.300 0.034 0.000 1.072 644 R CA 1.107 57.236 56.100 0.049 0.000 0.990 644 R CB -0.612 29.710 30.300 0.037 0.000 0.889 644 R HN 0.577 nan 8.270 nan 0.000 0.452 645 N N -0.893 117.823 118.700 0.027 0.000 2.454 645 N HA 0.113 4.853 4.740 0.000 0.000 0.177 645 N C 0.284 175.821 175.510 0.045 0.000 1.049 645 N CA 0.778 53.848 53.050 0.035 0.000 0.887 645 N CB 0.657 39.169 38.487 0.042 0.000 1.095 645 N HN 0.252 nan 8.380 nan 0.000 0.446 646 G N 0.448 109.284 108.800 0.060 0.000 2.733 646 G HA2 -0.159 3.801 3.960 0.000 0.000 0.686 646 G HA3 -0.159 3.801 3.960 0.000 0.000 0.686 646 G C -1.337 173.677 174.900 0.189 0.000 1.373 646 G CA -0.707 44.438 45.100 0.076 0.000 0.838 646 G HN 0.175 nan 8.290 nan 0.000 0.588 647 F N 3.387 123.330 119.950 -0.012 0.000 2.828 647 F HA 0.599 5.126 4.527 0.000 0.000 0.355 647 F C 1.154 176.958 175.800 0.007 0.000 1.200 647 F CA -0.073 57.928 58.000 0.002 0.000 1.062 647 F CB 0.558 39.564 39.000 0.009 0.000 1.351 647 F HN 1.070 nan 8.300 nan 0.000 0.504 648 R N 2.162 122.422 120.500 -0.399 0.000 3.902 648 R HA -0.346 3.994 4.340 0.000 0.000 0.356 648 R C 1.462 177.630 176.300 -0.220 0.000 0.284 648 R CA 2.113 57.977 56.100 -0.393 0.000 1.171 648 R CB -1.664 28.248 30.300 -0.647 0.000 0.939 648 R HN 0.625 nan 8.270 nan 0.000 0.580 649 A N 1.353 124.048 122.820 -0.208 0.000 2.015 649 A HA 0.027 4.347 4.320 0.000 0.000 0.219 649 A C 1.361 178.902 177.584 -0.072 0.000 1.163 649 A CA 1.197 53.165 52.037 -0.115 0.000 0.646 649 A CB -0.230 18.713 19.000 -0.094 0.000 0.806 649 A HN 0.403 nan 8.150 nan 0.000 0.448 650 M N 1.763 121.341 119.600 -0.038 0.000 2.200 650 M HA 0.264 4.744 4.480 0.000 0.000 0.355 650 M C -2.336 173.955 176.300 -0.015 0.000 1.283 650 M CA -2.130 53.185 55.300 0.026 0.000 1.124 650 M CB 1.183 33.868 32.600 0.142 0.000 1.625 650 M HN 0.029 nan 8.290 nan 0.000 0.463 651 P HA 0.333 nan 4.420 nan 0.000 0.276 651 P C -1.630 175.516 177.300 -0.256 0.000 1.261 651 P CA -0.548 62.421 63.100 -0.218 0.000 0.800 651 P CB 0.736 32.208 31.700 -0.379 0.000 1.066 652 A N 0.636 123.268 122.820 -0.314 0.000 2.312 652 A HA 0.662 4.983 4.320 0.000 0.000 0.326 652 A C -1.004 176.306 177.584 -0.457 0.000 1.172 652 A CA -0.464 51.443 52.037 -0.217 0.000 0.821 652 A CB 0.023 18.965 19.000 -0.097 0.000 1.166 652 A HN 0.376 nan 8.150 nan 0.000 0.493 653 F N 2.063 121.972 119.950 -0.067 0.000 2.449 653 F HA 0.473 5.001 4.527 0.000 0.000 0.342 653 F C -2.143 173.670 175.800 0.023 0.000 1.127 653 F CA -1.847 56.103 58.000 -0.083 0.000 0.975 653 F CB 1.939 40.843 39.000 -0.159 0.000 1.146 653 F HN 0.351 nan 8.300 nan 0.000 0.444 654 P HA 0.189 nan 4.420 nan 0.000 0.274 654 P C 0.258 177.698 177.300 0.232 0.000 1.256 654 P CA -0.113 63.098 63.100 0.184 0.000 0.795 654 P CB 0.900 32.695 31.700 0.158 0.000 1.038 655 A N 1.005 123.925 122.820 0.167 0.000 1.978 655 A HA -0.199 4.121 4.320 0.000 0.000 0.220 655 A C 2.109 179.802 177.584 0.183 0.000 1.170 655 A CA 2.356 54.488 52.037 0.158 0.000 0.636 655 A CB -1.860 17.204 19.000 0.107 0.000 0.810 655 A HN 0.621 nan 8.150 nan 0.000 0.448 656 S N -2.132 113.672 115.700 0.173 0.000 2.419 656 S HA -0.187 4.283 4.470 0.000 0.000 0.233 656 S C 1.867 176.589 174.600 0.203 0.000 1.016 656 S CA 1.463 59.752 58.200 0.147 0.000 0.974 656 S CB -0.564 62.703 63.200 0.111 0.000 0.786 656 S HN 0.590 nan 8.310 nan 0.000 0.492 657 Y N 1.817 122.243 120.300 0.209 0.000 2.230 657 Y HA 0.407 4.957 4.550 0.000 0.000 0.294 657 Y C 0.531 176.690 175.900 0.433 0.000 1.120 657 Y CA 0.208 58.498 58.100 0.316 0.000 1.129 657 Y CB 0.341 39.025 38.460 0.374 0.000 1.040 657 Y HN 0.125 nan 8.280 nan 0.000 0.519 658 V N 3.316 123.573 119.914 0.571 0.000 2.398 658 V HA 0.226 4.347 4.120 0.000 0.000 0.282 658 V C -1.077 175.173 176.094 0.260 0.000 1.014 658 V CA -1.147 61.389 62.300 0.394 0.000 0.838 658 V CB 0.784 32.638 31.823 0.051 0.000 1.018 658 V HN 0.276 nan 8.190 nan 0.000 0.432 659 D N 2.164 122.720 120.400 0.260 0.000 2.360 659 D HA 0.058 4.698 4.640 0.000 0.000 0.242 659 D C 0.775 177.145 176.300 0.117 0.000 1.184 659 D CA -0.403 53.695 54.000 0.164 0.000 0.930 659 D CB 0.910 41.793 40.800 0.138 0.000 1.161 659 D HN 0.292 nan 8.370 nan 0.000 0.447 660 D N -0.174 120.277 120.400 0.085 0.000 2.158 660 D HA -0.202 4.438 4.640 0.000 0.000 0.197 660 D C 1.498 177.831 176.300 0.056 0.000 0.995 660 D CA 1.210 55.246 54.000 0.060 0.000 0.846 660 D CB -0.076 40.753 40.800 0.049 0.000 0.941 660 D HN 0.702 nan 8.370 nan 0.000 0.456 661 E N 0.090 120.330 120.200 0.067 0.000 2.106 661 E HA -0.095 4.255 4.350 0.000 0.000 0.192 661 E C 1.740 178.383 176.600 0.071 0.000 0.984 661 E CA 0.745 57.182 56.400 0.062 0.000 0.806 661 E CB 0.182 29.920 29.700 0.063 0.000 0.750 661 E HN 0.062 nan 8.360 nan 0.000 0.458 662 S N 0.489 116.251 115.700 0.103 0.000 2.461 662 S HA -0.066 4.405 4.470 0.000 0.000 0.228 662 S C 1.621 176.237 174.600 0.026 0.000 1.005 662 S CA 0.171 58.434 58.200 0.105 0.000 0.942 662 S CB 0.016 63.350 63.200 0.223 0.000 0.776 662 S HN 0.164 nan 8.310 nan 0.000 0.514 663 L N 1.765 123.001 121.223 0.021 0.000 2.109 663 L HA 0.004 4.344 4.340 0.000 0.000 0.207 663 L C 2.407 179.278 176.870 0.000 0.000 1.086 663 L CA 1.706 56.541 54.840 -0.008 0.000 0.760 663 L CB -1.632 40.427 42.059 0.000 0.000 0.910 663 L HN 0.227 nan 8.230 nan 0.000 0.437 664 T N -1.096 113.468 114.554 0.017 0.000 2.777 664 T HA -0.199 4.151 4.350 0.000 0.000 0.266 664 T C 1.837 176.550 174.700 0.023 0.000 1.040 664 T CA 1.270 63.381 62.100 0.019 0.000 1.141 664 T CB -0.045 68.838 68.868 0.024 0.000 0.868 664 T HN 0.393 nan 8.240 nan 0.000 0.444 665 Q N 0.074 119.893 119.800 0.031 0.000 2.084 665 Q HA -0.049 4.291 4.340 0.000 0.000 0.202 665 Q C 2.533 178.563 176.000 0.050 0.000 0.978 665 Q CA 1.102 56.929 55.803 0.040 0.000 0.844 665 Q CB -0.453 28.311 28.738 0.043 0.000 0.898 665 Q HN 0.301 nan 8.270 nan 0.000 0.426 666 V N 0.586 120.517 119.914 0.027 0.000 2.427 666 V HA -0.206 3.914 4.120 0.000 0.000 0.248 666 V C 2.049 178.159 176.094 0.028 0.000 1.051 666 V CA 1.723 64.046 62.300 0.039 0.000 1.048 666 V CB -0.487 31.328 31.823 -0.012 0.000 0.666 666 V HN 0.413 nan 8.190 nan 0.000 0.456 667 A N -0.622 122.198 122.820 0.001 0.000 1.877 667 A HA -0.260 4.060 4.320 0.000 0.000 0.216 667 A C 2.080 179.652 177.584 -0.020 0.000 1.186 667 A CA 2.053 54.079 52.037 -0.017 0.000 0.620 667 A CB -0.591 18.404 19.000 -0.009 0.000 0.822 667 A HN 0.661 nan 8.150 nan 0.000 0.443 668 E N -1.890 118.314 120.200 0.007 0.000 2.106 668 E HA -0.189 4.161 4.350 0.000 0.000 0.192 668 E C 1.837 178.441 176.600 0.007 0.000 0.984 668 E CA 1.334 57.738 56.400 0.007 0.000 0.806 668 E CB -0.255 29.460 29.700 0.026 0.000 0.750 668 E HN 0.801 nan 8.360 nan 0.000 0.458 669 Y N 0.815 121.064 120.300 -0.086 0.000 2.263 669 Y HA -0.165 4.385 4.550 0.000 0.000 0.292 669 Y C 1.816 177.614 175.900 -0.170 0.000 1.130 669 Y CA 0.818 58.850 58.100 -0.113 0.000 1.179 669 Y CB 0.012 38.404 38.460 -0.114 0.000 0.998 669 Y HN -0.020 nan 8.280 nan 0.000 0.532 670 L N -0.453 120.587 121.223 -0.304 0.000 2.056 670 L HA -0.153 4.187 4.340 0.000 0.000 0.207 670 L C 2.523 179.209 176.870 -0.305 0.000 1.078 670 L CA 1.769 56.371 54.840 -0.396 0.000 0.749 670 L CB -1.481 40.425 42.059 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