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 1b0v_1_D DATA FIRST_RESID 601 DATA SEQUENCE AFVVTDNCIK CKYTDCVEVC PVDCFYEGPN FLVIHPDECN DCALCEPECP DATA SEQUENCE AQAIFSEDEV PEDMQEFIQL NAELAEVWPN ITEKKDPLPD AEDWDGVKGK DATA SEQUENCE LQHLER 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 601 A HA 0.000 nan 4.320 nan 0.000 0.244 601 A C 0.000 177.687 177.584 0.172 0.000 1.274 601 A CA 0.000 52.130 52.037 0.155 0.000 0.836 601 A CB 0.000 19.054 19.000 0.090 0.000 0.831 602 F N 0.491 120.455 119.950 0.025 0.000 2.403 602 F HA 0.713 5.240 4.527 0.000 0.000 0.326 602 F C 0.363 176.195 175.800 0.054 0.000 1.081 602 F CA -0.516 57.515 58.000 0.051 0.000 1.041 602 F CB 2.155 41.180 39.000 0.041 0.000 1.234 602 F HN 0.375 nan 8.300 nan 0.000 0.503 603 V N 2.689 122.719 119.914 0.193 0.000 2.623 603 V HA 0.336 4.456 4.120 0.000 0.000 0.304 603 V C -0.879 175.359 176.094 0.239 0.000 1.054 603 V CA -0.995 61.416 62.300 0.185 0.000 0.882 603 V CB 1.863 33.785 31.823 0.165 0.000 1.002 603 V HN 0.436 nan 8.190 nan 0.000 0.424 604 V N 4.840 124.881 119.914 0.212 0.000 2.455 604 V HA 0.437 4.557 4.120 0.000 0.000 0.273 604 V C 0.862 177.099 176.094 0.238 0.000 1.045 604 V CA 0.205 62.624 62.300 0.199 0.000 0.976 604 V CB 1.224 33.070 31.823 0.039 0.000 0.993 604 V HN 1.109 nan 8.190 nan 0.000 0.475 605 T N 0.179 114.786 114.554 0.087 0.000 2.855 605 T HA 0.273 4.623 4.350 0.000 0.000 0.275 605 T C 0.999 175.301 174.700 -0.664 0.000 1.022 605 T CA 0.072 61.850 62.100 -0.537 0.000 0.977 605 T CB 0.689 69.360 68.868 -0.328 0.000 1.559 605 T HN 0.509 nan 8.240 nan 0.000 0.600 606 D N 0.307 120.068 120.400 -1.064 0.000 2.149 606 D HA -0.199 4.441 4.640 0.000 0.000 0.194 606 D C 1.828 178.108 176.300 -0.034 0.000 1.001 606 D CA 1.357 55.110 54.000 -0.411 0.000 0.849 606 D CB -0.254 40.481 40.800 -0.107 0.000 0.939 606 D HN 0.508 nan 8.370 nan 0.000 0.449 607 N N -0.754 117.974 118.700 0.046 0.000 2.520 607 N HA -0.097 4.643 4.740 0.000 0.000 0.185 607 N C 1.338 176.960 175.510 0.187 0.000 1.068 607 N CA 0.326 53.456 53.050 0.133 0.000 0.911 607 N CB -0.429 38.143 38.487 0.143 0.000 0.961 607 N HN 0.342 nan 8.380 nan 0.000 0.446 608 C N -0.059 119.386 119.300 0.241 0.000 2.450 608 C HA 0.203 4.663 4.460 0.000 0.000 0.279 608 C C 0.922 176.093 174.990 0.302 0.000 1.335 608 C CA -0.430 58.773 59.018 0.309 0.000 1.749 608 C CB -1.071 26.913 27.740 0.406 0.000 1.963 608 C HN 0.291 nan 8.230 nan 0.000 0.501 609 I N 2.692 123.421 120.570 0.265 0.000 2.664 609 I HA 0.030 4.201 4.170 0.000 0.000 0.284 609 I C 1.030 177.133 176.117 -0.022 0.000 1.154 609 I CA 0.858 62.219 61.300 0.101 0.000 1.402 609 I CB 0.166 38.138 38.000 -0.046 0.000 1.395 609 I HN 0.421 nan 8.210 nan 0.000 0.545 610 K N 2.447 122.791 120.400 -0.093 0.000 3.446 610 K HA -0.210 4.110 4.320 0.000 0.000 0.312 610 K C 0.587 177.104 176.600 -0.138 0.000 1.329 610 K CA 0.876 57.013 56.287 -0.250 0.000 0.935 610 K CB -1.877 30.203 32.500 -0.700 0.000 1.281 610 K HN 0.763 nan 8.250 nan 0.000 0.457 611 C N 0.192 119.450 119.300 -0.071 0.000 2.617 611 C HA 0.116 4.576 4.460 0.000 0.000 0.297 611 C C 1.095 175.922 174.990 -0.272 0.000 1.689 611 C CA 0.224 59.122 59.018 -0.200 0.000 2.073 611 C CB 0.029 27.691 27.740 -0.131 0.000 1.751 611 C HN 0.573 nan 8.230 nan 0.000 0.731 612 K N 0.331 120.676 120.400 -0.091 0.000 3.689 612 K HA -0.242 4.078 4.320 0.000 0.000 0.276 612 K C -0.036 176.512 176.600 -0.087 0.000 0.932 612 K CA 0.076 56.340 56.287 -0.039 0.000 0.758 612 K CB -1.151 31.328 32.500 -0.035 0.000 1.500 612 K HN 0.682 nan 8.250 nan 0.000 0.448 613 Y N 0.360 120.648 120.300 -0.019 0.000 2.224 613 Y HA -0.242 4.308 4.550 0.000 0.000 0.289 613 Y C 2.257 178.112 175.900 -0.075 0.000 1.146 613 Y CA 2.068 60.145 58.100 -0.039 0.000 1.182 613 Y CB -0.086 38.352 38.460 -0.037 0.000 0.983 613 Y HN 0.790 nan 8.280 nan 0.000 0.524 614 T N -3.862 110.725 114.554 0.054 0.000 7.714 614 T HA -0.347 4.004 4.350 0.000 0.000 0.312 614 T C 0.847 175.475 174.700 -0.120 0.000 1.937 614 T CA 1.071 63.121 62.100 -0.083 0.000 2.886 614 T CB -1.966 66.852 68.868 -0.085 0.000 2.426 614 T HN 0.487 nan 8.240 nan 0.000 1.226 615 D N 0.962 121.322 120.400 -0.066 0.000 2.182 615 D HA -0.128 4.512 4.640 0.000 0.000 0.201 615 D C 2.595 178.786 176.300 -0.182 0.000 0.986 615 D CA 1.835 55.771 54.000 -0.106 0.000 0.847 615 D CB -0.596 40.144 40.800 -0.100 0.000 0.942 615 D HN 0.999 nan 8.370 nan 0.000 0.467 616 C N 0.604 119.746 119.300 -0.264 0.000 2.422 616 C HA -0.056 4.404 4.460 0.000 0.000 0.279 616 C C 2.877 177.543 174.990 -0.540 0.000 1.305 616 C CA 0.605 59.395 59.018 -0.380 0.000 1.757 616 C CB -1.526 25.925 27.740 -0.481 0.000 1.962 616 C HN 0.262 nan 8.230 nan 0.000 0.499 617 V N -0.130 119.428 119.914 -0.593 0.000 2.809 617 V HA -0.052 4.068 4.120 0.000 0.000 0.256 617 V C 2.348 178.329 176.094 -0.188 0.000 1.080 617 V CA 2.219 64.242 62.300 -0.461 0.000 1.102 617 V CB -0.989 30.633 31.823 -0.334 0.000 0.705 617 V HN 0.502 nan 8.190 nan 0.000 0.475 618 E N 0.434 120.541 120.200 -0.155 0.000 2.110 618 E HA -0.095 4.256 4.350 0.000 0.000 0.193 618 E C 2.007 178.569 176.600 -0.064 0.000 0.988 618 E CA 1.537 57.883 56.400 -0.090 0.000 0.804 618 E CB -0.159 29.495 29.700 -0.078 0.000 0.745 618 E HN 0.491 nan 8.360 nan 0.000 0.458 619 V N -0.351 119.522 119.914 -0.069 0.000 3.608 619 V HA 0.048 4.168 4.120 0.000 0.000 0.269 619 V C 0.348 176.435 176.094 -0.011 0.000 1.245 619 V CA 0.005 62.279 62.300 -0.044 0.000 1.138 619 V CB 0.131 31.919 31.823 -0.058 0.000 0.841 619 V HN 0.330 nan 8.190 nan 0.000 0.451 620 C N 3.405 122.724 119.300 0.031 0.000 2.566 620 C HA 0.342 4.803 4.460 0.000 0.000 0.393 620 C C 0.023 175.039 174.990 0.043 0.000 1.309 620 C CA -1.062 58.010 59.018 0.090 0.000 1.801 620 C CB 0.662 28.564 27.740 0.268 0.000 2.493 620 C HN 0.468 nan 8.230 nan 0.000 0.575 621 P HA -0.046 nan 4.420 nan 0.000 0.224 621 P C 0.896 178.201 177.300 0.008 0.000 1.157 621 P CA 1.435 64.537 63.100 0.004 0.000 0.799 621 P CB -0.110 31.586 31.700 -0.007 0.000 0.809 622 V N -4.690 115.232 119.914 0.014 0.000 3.578 622 V HA 0.298 4.418 4.120 0.000 0.000 0.290 622 V C -0.216 175.885 176.094 0.013 0.000 1.376 622 V CA -0.175 62.130 62.300 0.008 0.000 1.083 622 V CB -1.212 30.611 31.823 0.000 0.000 0.911 622 V HN -0.102 nan 8.190 nan 0.000 0.433 623 D N 1.141 121.561 120.400 0.034 0.000 2.697 623 D HA -0.189 4.451 4.640 0.000 0.000 0.238 623 D C 0.764 177.053 176.300 -0.017 0.000 1.152 623 D CA 1.272 55.290 54.000 0.030 0.000 0.666 623 D CB -1.408 39.387 40.800 -0.008 0.000 1.037 623 D HN 0.946 nan 8.370 nan 0.000 0.423 624 C N -1.469 117.826 119.300 -0.009 0.000 2.589 624 C HA 0.493 4.953 4.460 0.000 0.000 0.307 624 C C 0.734 175.630 174.990 -0.156 0.000 1.328 624 C CA -1.074 57.925 59.018 -0.033 0.000 1.742 624 C CB -1.441 26.296 27.740 -0.004 0.000 2.037 624 C HN 0.148 nan 8.230 nan 0.000 0.592 625 F N 1.185 121.039 119.950 -0.161 0.000 2.385 625 F HA 0.577 5.104 4.527 0.000 0.000 0.336 625 F C 0.132 175.713 175.800 -0.366 0.000 1.100 625 F CA -0.179 57.761 58.000 -0.100 0.000 1.116 625 F CB 0.685 39.637 39.000 -0.079 0.000 1.166 625 F HN 0.152 nan 8.300 nan 0.000 0.511 626 Y N 0.886 121.345 120.300 0.265 0.000 2.409 626 Y HA 0.308 4.858 4.550 0.000 0.000 0.343 626 Y C -0.192 175.902 175.900 0.323 0.000 0.973 626 Y CA -1.139 57.129 58.100 0.280 0.000 1.064 626 Y CB 1.689 40.322 38.460 0.288 0.000 1.207 626 Y HN 0.494 nan 8.280 nan 0.000 0.452 627 E N 1.708 122.074 120.200 0.277 0.000 2.197 627 E HA 0.582 4.932 4.350 0.000 0.000 0.281 627 E C -0.288 175.992 176.600 -0.534 0.000 0.995 627 E CA -0.447 55.937 56.400 -0.027 0.000 0.808 627 E CB 0.901 30.555 29.700 -0.077 0.000 1.093 627 E HN 0.886 nan 8.360 nan 0.000 0.394 628 G N 3.679 111.771 108.800 -1.180 0.000 2.597 628 G HA2 0.312 4.273 3.960 0.000 0.000 0.317 628 G HA3 0.312 4.273 3.960 0.000 0.000 0.317 628 G C -2.023 172.416 174.900 -0.768 0.000 1.230 628 G CA -1.414 42.480 45.100 -2.011 0.000 0.996 628 G HN 0.416 nan 8.290 nan 0.000 0.490 629 P HA -0.106 nan 4.420 nan 0.000 0.215 629 P C 0.816 178.025 177.300 -0.151 0.000 1.157 629 P CA 1.702 64.668 63.100 -0.223 0.000 0.874 629 P CB 0.227 31.852 31.700 -0.125 0.000 0.790 630 N N -3.340 115.305 118.700 -0.092 0.000 2.387 630 N HA 0.171 4.911 4.740 0.000 0.000 0.259 630 N C -0.714 174.881 175.510 0.141 0.000 1.369 630 N CA -0.501 52.534 53.050 -0.025 0.000 0.867 630 N CB -0.319 38.132 38.487 -0.060 0.000 1.341 630 N HN 0.035 nan 8.380 nan 0.000 0.495 631 F N -0.117 119.786 119.950 -0.078 0.000 2.719 631 F HA 0.672 5.199 4.527 0.000 0.000 0.309 631 F C -2.216 173.638 175.800 0.090 0.000 1.138 631 F CA -1.209 56.841 58.000 0.083 0.000 0.943 631 F CB 1.007 40.166 39.000 0.265 0.000 1.304 631 F HN -0.123 nan 8.300 nan 0.000 0.445 632 L N 3.571 124.618 121.223 -0.293 0.000 2.370 632 L HA 0.867 5.207 4.340 0.000 0.000 0.266 632 L C -0.933 175.733 176.870 -0.340 0.000 1.002 632 L CA -0.871 53.898 54.840 -0.119 0.000 0.818 632 L CB 2.188 44.276 42.059 0.048 0.000 1.325 632 L HN 0.570 nan 8.230 nan 0.000 0.418 633 V N -0.424 119.541 119.914 0.086 0.000 3.074 633 V HA 0.670 4.790 4.120 0.000 0.000 0.314 633 V C -0.411 175.723 176.094 0.068 0.000 1.117 633 V CA -0.841 61.472 62.300 0.021 0.000 1.014 633 V CB 2.061 33.927 31.823 0.071 0.000 1.057 633 V HN 0.541 nan 8.190 nan 0.000 0.438 634 I N 2.209 122.746 120.570 -0.055 0.000 2.359 634 I HA 0.365 4.536 4.170 0.000 0.000 0.294 634 I C -0.246 175.880 176.117 0.016 0.000 0.987 634 I CA -0.567 60.614 61.300 -0.198 0.000 1.225 634 I CB 1.172 39.018 38.000 -0.257 0.000 1.366 634 I HN 0.771 nan 8.210 nan 0.000 0.466 635 H N 9.086 128.180 119.070 0.039 0.000 2.944 635 H HA 0.174 4.730 4.556 0.000 0.000 0.278 635 H C -1.801 173.527 175.328 -0.001 0.000 1.083 635 H CA -2.295 53.768 56.048 0.025 0.000 1.479 635 H CB 1.251 31.084 29.762 0.118 0.000 1.486 635 H HN 0.358 nan 8.280 nan 0.000 0.493 636 P HA -0.128 nan 4.420 nan 0.000 0.220 636 P C 0.597 177.998 177.300 0.168 0.000 1.148 636 P CA 0.916 64.099 63.100 0.138 0.000 0.803 636 P CB 0.685 32.412 31.700 0.046 0.000 0.782 637 D N 0.338 120.897 120.400 0.266 0.000 2.194 637 D HA -0.093 4.548 4.640 0.000 0.000 0.204 637 D C 1.910 178.222 176.300 0.019 0.000 0.964 637 D CA 0.986 55.053 54.000 0.111 0.000 0.846 637 D CB -0.309 40.541 40.800 0.083 0.000 0.962 637 D HN 0.373 nan 8.370 nan 0.000 0.490 638 E N 0.041 120.223 120.200 -0.030 0.000 2.170 638 E HA -0.014 4.336 4.350 0.000 0.000 0.191 638 E C 0.835 177.438 176.600 0.004 0.000 0.981 638 E CA -0.033 56.336 56.400 -0.052 0.000 0.830 638 E CB 0.138 29.782 29.700 -0.094 0.000 0.775 638 E HN 0.084 nan 8.360 nan 0.000 0.470 639 C N 3.725 123.046 119.300 0.035 0.000 2.601 639 C HA 0.002 4.463 4.460 0.000 0.000 0.405 639 C C 1.258 176.273 174.990 0.042 0.000 1.441 639 C CA -0.158 58.877 59.018 0.028 0.000 1.555 639 C CB -1.263 26.508 27.740 0.052 0.000 2.450 639 C HN 0.417 nan 8.230 nan 0.000 0.614 640 N N 1.854 120.566 118.700 0.020 0.000 2.362 640 N HA 0.111 4.851 4.740 0.000 0.000 0.204 640 N C -0.081 175.453 175.510 0.041 0.000 1.166 640 N CA 0.316 53.383 53.050 0.028 0.000 0.831 640 N CB -0.367 38.127 38.487 0.011 0.000 1.008 640 N HN 0.724 nan 8.380 nan 0.000 0.472 641 D N -1.342 119.096 120.400 0.063 0.000 2.723 641 D HA -0.193 4.447 4.640 0.000 0.000 0.236 641 D C 0.697 176.992 176.300 -0.008 0.000 1.138 641 D CA 1.021 55.089 54.000 0.114 0.000 0.676 641 D CB -1.810 39.123 40.800 0.222 0.000 1.069 641 D HN 0.730 nan 8.370 nan 0.000 0.430 642 C N -1.681 117.541 119.300 -0.129 0.000 2.562 642 C HA 0.610 5.071 4.460 0.000 0.000 0.266 642 C C 2.152 177.003 174.990 -0.232 0.000 1.382 642 C CA 0.515 59.456 59.018 -0.128 0.000 1.742 642 C CB -0.718 26.964 27.740 -0.096 0.000 1.812 642 C HN 1.066 nan 8.230 nan 0.000 0.559 643 A N 0.175 122.657 122.820 -0.564 0.000 2.910 643 A HA -0.230 4.090 4.320 0.000 0.000 0.267 643 A C 1.090 178.456 177.584 -0.363 0.000 1.310 643 A CA 1.451 53.056 52.037 -0.719 0.000 0.934 643 A CB -2.070 16.798 19.000 -0.219 0.000 1.057 643 A HN 0.639 nan 8.150 nan 0.000 0.742 644 L N -0.484 120.585 121.223 -0.257 0.000 2.291 644 L HA -0.121 4.219 4.340 0.000 0.000 0.214 644 L C 2.753 179.553 176.870 -0.117 0.000 1.120 644 L CA 2.180 56.935 54.840 -0.141 0.000 0.799 644 L CB -1.091 40.910 42.059 -0.097 0.000 0.925 644 L HN 1.003 nan 8.230 nan 0.000 0.446 645 C N -1.272 117.950 119.300 -0.129 0.000 2.467 645 C HA -0.028 4.433 4.460 0.000 0.000 0.279 645 C C 2.409 177.376 174.990 -0.039 0.000 1.347 645 C CA 0.352 59.344 59.018 -0.043 0.000 1.748 645 C CB -1.260 26.552 27.740 0.119 0.000 1.977 645 C HN 0.677 nan 8.230 nan 0.000 0.501 646 E N 2.444 122.611 120.200 -0.055 0.000 2.418 646 E HA 0.010 4.360 4.350 0.000 0.000 0.197 646 E C -0.752 175.821 176.600 -0.045 0.000 1.026 646 E CA 0.733 57.132 56.400 -0.001 0.000 0.862 646 E CB -1.141 28.633 29.700 0.122 0.000 0.799 646 E HN 0.459 nan 8.360 nan 0.000 0.518 647 P HA -0.076 nan 4.420 nan 0.000 0.220 647 P C 0.895 178.146 177.300 -0.082 0.000 1.152 647 P CA 0.923 63.986 63.100 -0.063 0.000 0.812 647 P CB 0.192 31.860 31.700 -0.052 0.000 0.792 648 E N -0.987 119.161 120.200 -0.086 0.000 2.358 648 E HA -0.062 4.288 4.350 0.000 0.000 0.195 648 E C 0.641 177.158 176.600 -0.138 0.000 1.010 648 E CA 0.248 56.584 56.400 -0.107 0.000 0.856 648 E CB -0.939 28.699 29.700 -0.104 0.000 0.795 648 E HN 0.185 nan 8.360 nan 0.000 0.504 649 C N 3.154 122.379 119.300 -0.125 0.000 2.624 649 C HA 0.134 4.594 4.460 0.000 0.000 0.397 649 C C -1.133 173.712 174.990 -0.242 0.000 1.331 649 C CA -1.644 57.285 59.018 -0.149 0.000 1.716 649 C CB 0.134 27.832 27.740 -0.069 0.000 2.452 649 C HN 0.074 nan 8.230 nan 0.000 0.586 650 P HA -0.074 nan 4.420 nan 0.000 0.218 650 P C 1.181 178.266 177.300 -0.359 0.000 1.148 650 P CA 1.901 64.626 63.100 -0.625 0.000 0.822 650 P CB 0.073 30.946 31.700 -1.380 0.000 0.784 651 A N -1.171 121.538 122.820 -0.185 0.000 2.238 651 A HA -0.061 4.259 4.320 0.000 0.000 0.208 651 A C 0.739 178.346 177.584 0.039 0.000 1.177 651 A CA 0.328 52.425 52.037 0.100 0.000 0.804 651 A CB -0.846 18.340 19.000 0.309 0.000 0.823 651 A HN 0.009 nan 8.150 nan 0.000 0.482 652 Q N -1.934 117.838 119.800 -0.047 0.000 2.406 652 Q HA -0.275 4.065 4.340 0.000 0.000 0.339 652 Q C 0.899 176.841 176.000 -0.096 0.000 1.337 652 Q CA 0.809 56.554 55.803 -0.096 0.000 0.985 652 Q CB -2.061 26.628 28.738 -0.082 0.000 1.216 652 Q HN 0.816 nan 8.270 nan 0.000 0.415 653 A N -0.638 122.164 122.820 -0.030 0.000 2.267 653 A HA 0.243 4.563 4.320 0.000 0.000 0.213 653 A C 0.874 178.466 177.584 0.014 0.000 1.192 653 A CA -0.103 51.962 52.037 0.048 0.000 0.851 653 A CB 0.556 19.636 19.000 0.132 0.000 0.881 653 A HN 0.399 nan 8.150 nan 0.000 0.494 654 I N 0.228 120.729 120.570 -0.115 0.000 2.396 654 I HA 0.430 4.600 4.170 0.000 0.000 0.292 654 I C -0.897 175.029 176.117 -0.319 0.000 0.999 654 I CA -0.222 61.070 61.300 -0.014 0.000 1.310 654 I CB 1.126 39.214 38.000 0.148 0.000 1.404 654 I HN 0.119 nan 8.210 nan 0.000 0.496 655 F N 2.827 122.837 119.950 0.100 0.000 2.599 655 F HA 0.304 4.831 4.527 0.000 0.000 0.311 655 F C 0.471 176.002 175.800 -0.449 0.000 1.076 655 F CA -0.734 57.228 58.000 -0.064 0.000 0.937 655 F CB 1.847 40.803 39.000 -0.074 0.000 1.282 655 F HN 0.261 nan 8.300 nan 0.000 0.460 656 S N 0.855 116.222 115.700 -0.555 0.000 2.572 656 S HA 0.005 4.475 4.470 0.000 0.000 0.279 656 S C 1.287 175.654 174.600 -0.389 0.000 1.341 656 S CA -0.149 57.403 58.200 -1.080 0.000 1.043 656 S CB 0.723 63.517 63.200 -0.677 0.000 0.887 656 S HN 0.856 nan 8.310 nan 0.000 0.516 657 E N 2.076 122.090 120.200 -0.311 0.000 2.085 657 E HA -0.240 4.110 4.350 0.000 0.000 0.194 657 E C 0.972 177.522 176.600 -0.083 0.000 0.994 657 E CA 1.981 58.311 56.400 -0.117 0.000 0.801 657 E CB -0.210 29.447 29.700 -0.072 0.000 0.743 657 E HN 0.940 nan 8.360 nan 0.000 0.453 658 D N -0.789 119.556 120.400 -0.091 0.000 2.363 658 D HA -0.088 4.552 4.640 0.000 0.000 0.226 658 D C 1.027 177.297 176.300 -0.050 0.000 1.020 658 D CA 0.534 54.500 54.000 -0.057 0.000 0.892 658 D CB 0.105 40.880 40.800 -0.041 0.000 0.900 658 D HN 0.243 nan 8.370 nan 0.000 0.531 659 E N -0.092 120.075 120.200 -0.055 0.000 2.562 659 E HA 0.119 4.469 4.350 0.000 0.000 0.214 659 E C -0.247 176.277 176.600 -0.127 0.000 0.979 659 E CA -0.214 56.176 56.400 -0.016 0.000 1.002 659 E CB 1.251 31.006 29.700 0.091 0.000 1.048 659 E HN 0.091 nan 8.360 nan 0.000 0.488 660 V N 4.260 124.065 119.914 -0.181 0.000 2.557 660 V HA -0.021 4.100 4.120 0.000 0.000 0.301 660 V C -2.014 173.864 176.094 -0.359 0.000 1.026 660 V CA -0.771 61.304 62.300 -0.376 0.000 1.137 660 V CB -0.136 31.599 31.823 -0.146 0.000 0.917 660 V HN 0.063 nan 8.190 nan 0.000 0.484 661 P HA -0.004 nan 4.420 nan 0.000 0.267 661 P C 0.973 178.189 177.300 -0.139 0.000 1.201 661 P CA -0.048 62.886 63.100 -0.277 0.000 0.775 661 P CB 0.561 32.080 31.700 -0.302 0.000 0.854 662 E N 2.150 122.301 120.200 -0.082 0.000 2.085 662 E HA -0.246 4.104 4.350 0.000 0.000 0.194 662 E C 0.877 177.463 176.600 -0.023 0.000 0.994 662 E CA 1.742 58.115 56.400 -0.045 0.000 0.801 662 E CB -0.286 29.395 29.700 -0.032 0.000 0.743 662 E HN 0.531 nan 8.360 nan 0.000 0.453 663 D N -0.897 119.494 120.400 -0.016 0.000 2.352 663 D HA -0.117 4.523 4.640 0.000 0.000 0.232 663 D C 1.304 177.638 176.300 0.058 0.000 1.055 663 D CA 0.313 54.321 54.000 0.015 0.000 0.891 663 D CB -0.216 40.596 40.800 0.019 0.000 0.897 663 D HN 0.262 nan 8.370 nan 0.000 0.529 664 M N -0.279 119.357 119.600 0.060 0.000 2.502 664 M HA 0.121 4.602 4.480 0.000 0.000 0.351 664 M C 1.029 177.462 176.300 0.221 0.000 1.118 664 M CA -0.338 55.094 55.300 0.221 0.000 0.952 664 M CB 0.988 33.680 32.600 0.154 0.000 1.424 664 M HN -0.198 nan 8.290 nan 0.000 0.529 665 Q N 1.115 120.958 119.800 0.071 0.000 2.234 665 Q HA -0.190 4.150 4.340 0.000 0.000 0.206 665 Q C 1.222 177.234 176.000 0.020 0.000 0.980 665 Q CA 1.715 57.539 55.803 0.035 0.000 0.869 665 Q CB -0.171 28.563 28.738 -0.005 0.000 0.912 665 Q HN 0.581 nan 8.270 nan 0.000 0.436 666 E N -0.054 120.123 120.200 -0.037 0.000 2.171 666 E HA -0.178 4.172 4.350 0.000 0.000 0.197 666 E C 1.570 178.050 176.600 -0.201 0.000 0.997 666 E CA 1.001 57.299 56.400 -0.169 0.000 0.810 666 E CB -0.579 28.917 29.700 -0.340 0.000 0.738 666 E HN 0.333 nan 8.360 nan 0.000 0.467 667 F N 0.189 120.154 119.950 0.024 0.000 2.365 667 F HA -0.012 4.515 4.527 0.000 0.000 0.300 667 F C 1.854 177.698 175.800 0.073 0.000 1.090 667 F CA 0.607 58.656 58.000 0.081 0.000 1.408 667 F CB -0.188 38.895 39.000 0.139 0.000 1.060 667 F HN -0.006 nan 8.300 nan 0.000 0.534 668 I N -0.483 120.184 120.570 0.161 0.000 2.163 668 I HA -0.316 3.854 4.170 0.000 0.000 0.240 668 I C 2.551 178.690 176.117 0.036 0.000 1.081 668 I CA 1.536 62.891 61.300 0.092 0.000 1.353 668 I CB -0.493 37.533 38.000 0.044 0.000 1.054 668 I HN 0.135 nan 8.210 nan 0.000 0.407 669 Q N 0.724 120.519 119.800 -0.009 0.000 2.230 669 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 669 Q C 2.350 178.312 176.000 -0.064 0.000 0.963 669 Q CA 0.880 56.655 55.803 -0.047 0.000 0.866 669 Q CB 0.208 28.907 28.738 -0.065 0.000 0.931 669 Q HN 0.524 nan 8.270 nan 0.000 0.452 670 L N 0.580 121.771 121.223 -0.052 0.000 2.093 670 L HA -0.153 4.187 4.340 0.000 0.000 0.208 670 L C 1.882 178.748 176.870 -0.005 0.000 1.085 670 L CA 1.051 55.855 54.840 -0.059 0.000 0.755 670 L CB -0.384 41.623 42.059 -0.087 0.000 0.904 670 L HN 0.405 nan 8.230 nan 0.000 0.435 671 N N -0.228 118.515 118.700 0.072 0.000 2.142 671 N HA -0.155 4.585 4.740 0.000 0.000 0.186 671 N C 1.825 177.273 175.510 -0.105 0.000 1.023 671 N CA 1.251 54.325 53.050 0.040 0.000 0.852 671 N CB 0.083 38.626 38.487 0.093 0.000 0.998 671 N HN 0.326 nan 8.380 nan 0.000 0.424 672 A N 2.116 124.868 122.820 -0.113 0.000 1.865 672 A HA -0.182 4.139 4.320 0.000 0.000 0.217 672 A C 2.081 179.508 177.584 -0.262 0.000 1.191 672 A CA 1.371 53.290 52.037 -0.198 0.000 0.623 672 A CB -0.406 18.519 19.000 -0.125 0.000 0.826 672 A HN 0.224 nan 8.150 nan 0.000 0.444 673 E N -0.081 119.994 120.200 -0.209 0.000 2.047 673 E HA -0.117 4.233 4.350 0.000 0.000 0.191 673 E C 2.004 178.418 176.600 -0.309 0.000 0.987 673 E CA 1.116 57.381 56.400 -0.226 0.000 0.799 673 E CB -0.413 29.175 29.700 -0.187 0.000 0.752 673 E HN 0.676 nan 8.360 nan 0.000 0.449 674 L N 0.391 121.387 121.223 -0.379 0.000 2.478 674 L HA 0.047 4.387 4.340 0.000 0.000 0.223 674 L C 2.295 178.858 176.870 -0.510 0.000 1.140 674 L CA 0.385 54.847 54.840 -0.630 0.000 0.842 674 L CB -0.284 41.179 42.059 -0.993 0.000 0.953 674 L HN 0.012 nan 8.230 nan 0.000 0.452 675 A N -0.320 122.266 122.820 -0.390 0.000 2.066 675 A HA -0.112 4.208 4.320 0.000 0.000 0.218 675 A C 2.098 179.322 177.584 -0.600 0.000 1.157 675 A CA 1.006 52.760 52.037 -0.471 0.000 0.670 675 A CB -0.130 18.509 19.000 -0.602 0.000 0.804 675 A HN 0.267 nan 8.150 nan 0.000 0.453 676 E N -0.355 119.591 120.200 -0.424 0.000 2.285 676 E HA -0.061 4.289 4.350 0.000 0.000 0.194 676 E C 1.923 178.419 176.600 -0.174 0.000 0.997 676 E CA 1.533 57.772 56.400 -0.269 0.000 0.845 676 E CB -0.050 29.527 29.700 -0.206 0.000 0.782 676 E HN 0.663 nan 8.360 nan 0.000 0.491 677 V N -4.205 115.599 119.914 -0.183 0.000 3.570 677 V HA 0.244 4.364 4.120 0.000 0.000 0.257 677 V C 0.627 176.802 176.094 0.135 0.000 1.272 677 V CA -0.426 61.837 62.300 -0.061 0.000 1.079 677 V CB -0.021 31.731 31.823 -0.118 0.000 0.829 677 V HN -0.059 nan 8.190 nan 0.000 0.454 678 W N 2.315 123.643 121.300 0.047 0.000 2.359 678 W HA 0.619 5.279 4.660 0.000 0.000 0.344 678 W C -2.318 174.344 176.519 0.239 0.000 1.170 678 W CA -2.792 54.632 57.345 0.132 0.000 1.296 678 W CB 0.039 29.599 29.460 0.167 0.000 1.197 678 W HN 0.037 nan 8.180 nan 0.000 0.618 679 P HA -0.034 nan 4.420 nan 0.000 0.271 679 P C -0.180 177.325 177.300 0.341 0.000 1.218 679 P CA -0.116 63.182 63.100 0.329 0.000 0.780 679 P CB 0.821 32.621 31.700 0.166 0.000 0.901 680 N N 2.009 120.829 118.700 0.202 0.000 2.492 680 N HA 0.133 4.873 4.740 0.000 0.000 0.262 680 N C -0.585 174.845 175.510 -0.133 0.000 1.202 680 N CA -0.324 52.572 53.050 -0.258 0.000 0.926 680 N CB 0.332 38.690 38.487 -0.215 0.000 1.078 680 N HN 0.407 nan 8.380 nan 0.000 0.454 681 I N 3.196 123.670 120.570 -0.160 0.000 2.389 681 I HA 0.152 4.322 4.170 0.000 0.000 0.288 681 I C 0.864 176.940 176.117 -0.069 0.000 0.999 681 I CA -0.324 60.931 61.300 -0.074 0.000 1.129 681 I CB 1.417 39.389 38.000 -0.046 0.000 1.288 681 I HN 0.701 nan 8.210 nan 0.000 0.444 682 T N 1.723 116.242 114.554 -0.057 0.000 2.985 682 T HA 0.355 4.705 4.350 0.000 0.000 0.254 682 T C 0.367 175.036 174.700 -0.052 0.000 1.021 682 T CA -0.158 61.914 62.100 -0.047 0.000 0.957 682 T CB 0.105 68.951 68.868 -0.036 0.000 1.047 682 T HN 0.565 nan 8.240 nan 0.000 0.511 683 E N 1.455 121.622 120.200 -0.055 0.000 2.199 683 E HA 0.379 4.729 4.350 0.000 0.000 0.269 683 E C -0.839 175.721 176.600 -0.067 0.000 0.899 683 E CA -0.869 55.498 56.400 -0.054 0.000 0.772 683 E CB 2.310 31.986 29.700 -0.040 0.000 1.155 683 E HN 0.176 nan 8.360 nan 0.000 0.408 684 K N 3.099 123.456 120.400 -0.071 0.000 2.469 684 K HA -0.006 4.314 4.320 0.000 0.000 0.274 684 K C -0.054 176.515 176.600 -0.052 0.000 0.983 684 K CA 0.479 56.724 56.287 -0.071 0.000 0.974 684 K CB 0.539 33.003 32.500 -0.060 0.000 0.913 684 K HN 0.538 nan 8.250 nan 0.000 0.493 685 K N 1.958 122.330 120.400 -0.046 0.000 2.213 685 K HA 0.282 4.602 4.320 0.000 0.000 0.254 685 K C -0.988 175.596 176.600 -0.027 0.000 1.062 685 K CA -0.908 55.357 56.287 -0.037 0.000 0.884 685 K CB 0.539 33.013 32.500 -0.044 0.000 1.437 685 K HN 0.411 nan 8.250 nan 0.000 0.464 686 D N 2.230 122.615 120.400 -0.026 0.000 2.382 686 D HA 0.224 4.864 4.640 0.000 0.000 0.245 686 D C -2.063 174.216 176.300 -0.036 0.000 1.120 686 D CA -0.775 53.212 54.000 -0.021 0.000 0.890 686 D CB 0.952 41.739 40.800 -0.021 0.000 1.201 686 D HN 0.219 nan 8.370 nan 0.000 0.433 687 P HA 0.022 nan 4.420 nan 0.000 0.269 687 P C 0.140 177.375 177.300 -0.109 0.000 1.217 687 P CA -0.204 62.828 63.100 -0.112 0.000 0.783 687 P CB 0.611 32.212 31.700 -0.165 0.000 0.898 688 L N 3.361 124.501 121.223 -0.138 0.000 2.506 688 L HA -0.022 4.318 4.340 0.000 0.000 0.281 688 L C -0.996 175.832 176.870 -0.070 0.000 1.228 688 L CA -0.971 53.809 54.840 -0.099 0.000 0.850 688 L CB -0.215 41.776 42.059 -0.113 0.000 1.110 688 L HN 0.411 nan 8.230 nan 0.000 0.496 689 P HA -0.141 nan 4.420 nan 0.000 0.216 689 P C 0.138 177.444 177.300 0.010 0.000 1.153 689 P CA 1.228 64.320 63.100 -0.013 0.000 0.858 689 P CB 0.179 31.877 31.700 -0.004 0.000 0.789 690 D N -1.830 118.597 120.400 0.046 0.000 2.587 690 D HA 0.278 4.918 4.640 0.000 0.000 0.233 690 D C 1.472 177.856 176.300 0.140 0.000 1.213 690 D CA -0.089 53.973 54.000 0.104 0.000 0.827 690 D CB -0.493 40.419 40.800 0.185 0.000 1.006 690 D HN -0.024 nan 8.370 nan 0.000 0.490 691 A N 0.769 123.601 122.820 0.020 0.000 1.948 691 A HA -0.237 4.083 4.320 0.000 0.000 0.220 691 A C 1.817 179.404 177.584 0.004 0.000 1.177 691 A CA 1.482 53.483 52.037 -0.060 0.000 0.636 691 A CB -0.162 18.647 19.000 -0.318 0.000 0.815 691 A HN 0.261 nan 8.150 nan 0.000 0.449 692 E N 0.055 120.272 120.200 0.029 0.000 2.479 692 E HA 0.033 4.383 4.350 0.000 0.000 0.193 692 E C 0.628 177.242 176.600 0.022 0.000 1.049 692 E CA 0.701 57.140 56.400 0.066 0.000 0.870 692 E CB -0.305 29.444 29.700 0.083 0.000 0.944 692 E HN 0.483 nan 8.360 nan 0.000 0.492 693 D N 0.118 120.505 120.400 -0.023 0.000 2.224 693 D HA -0.086 4.554 4.640 0.000 0.000 0.205 693 D C 0.631 176.742 176.300 -0.314 0.000 0.965 693 D CA 0.799 54.688 54.000 -0.185 0.000 0.852 693 D CB -0.172 40.453 40.800 -0.292 0.000 0.947 693 D HN 0.375 nan 8.370 nan 0.000 0.494 694 W N 1.022 122.301 121.300 -0.034 0.000 3.077 694 W HA 0.058 4.718 4.660 0.000 0.000 0.266 694 W C 0.517 177.039 176.519 0.005 0.000 1.300 694 W CA -0.589 56.736 57.345 -0.033 0.000 1.586 694 W CB 0.334 29.755 29.460 -0.066 0.000 1.103 694 W HN -0.242 nan 8.180 nan 0.000 0.652 695 D N 0.198 120.709 120.400 0.185 0.000 2.342 695 D HA 0.243 4.883 4.640 0.000 0.000 0.260 695 D C 1.220 177.599 176.300 0.131 0.000 1.278 695 D CA 1.600 55.710 54.000 0.183 0.000 0.910 695 D CB 0.535 41.462 40.800 0.213 0.000 1.079 695 D HN 0.285 nan 8.370 nan 0.000 0.496 696 G N 2.583 111.465 108.800 0.136 0.000 2.238 696 G HA2 -0.223 3.737 3.960 0.000 0.000 0.217 696 G HA3 -0.223 3.737 3.960 0.000 0.000 0.217 696 G C 0.386 175.342 174.900 0.092 0.000 0.996 696 G CA 0.019 45.177 45.100 0.098 0.000 0.632 696 G HN 0.574 nan 8.290 nan 0.000 0.503 697 V N 3.383 123.367 119.914 0.116 0.000 2.655 697 V HA 0.418 4.538 4.120 0.000 0.000 0.300 697 V C 1.063 177.252 176.094 0.159 0.000 1.044 697 V CA 0.360 62.736 62.300 0.127 0.000 1.095 697 V CB 1.577 33.507 31.823 0.178 0.000 0.952 697 V HN 0.535 nan 8.190 nan 0.000 0.485 698 K N 3.887 124.368 120.400 0.136 0.000 2.109 698 K HA 0.460 4.780 4.320 0.000 0.000 0.243 698 K C 0.686 177.390 176.600 0.174 0.000 1.006 698 K CA 0.381 56.753 56.287 0.141 0.000 0.917 698 K CB 1.235 33.799 32.500 0.108 0.000 1.081 698 K HN 1.103 nan 8.250 nan 0.000 0.468 699 G N 2.132 111.028 108.800 0.160 0.000 2.198 699 G HA2 -0.248 3.712 3.960 0.000 0.000 0.257 699 G HA3 -0.248 3.712 3.960 0.000 0.000 0.257 699 G C 0.375 175.386 174.900 0.185 0.000 1.042 699 G CA 0.649 45.840 45.100 0.151 0.000 0.791 699 G HN 0.741 nan 8.290 nan 0.000 0.502 700 K N -0.840 119.686 120.400 0.210 0.000 2.486 700 K HA 0.172 4.492 4.320 0.000 0.000 0.194 700 K C 2.358 179.053 176.600 0.159 0.000 1.033 700 K CA 0.599 57.035 56.287 0.248 0.000 1.004 700 K CB 0.009 32.619 32.500 0.184 0.000 0.798 700 K HN 0.384 nan 8.250 nan 0.000 0.495 701 L N 2.223 123.519 121.223 0.122 0.000 2.261 701 L HA -0.218 4.122 4.340 0.000 0.000 0.216 701 L C 2.141 178.979 176.870 -0.054 0.000 1.114 701 L CA 1.712 56.575 54.840 0.038 0.000 0.777 701 L CB -0.384 41.692 42.059 0.029 0.000 0.910 701 L HN 0.237 nan 8.230 nan 0.000 0.440 702 Q N -2.708 117.034 119.800 -0.097 0.000 2.435 702 Q HA -0.148 4.192 4.340 0.000 0.000 0.207 702 Q C 1.025 176.810 176.000 -0.358 0.000 0.956 702 Q CA 1.477 57.146 55.803 -0.222 0.000 0.917 702 Q CB -0.449 28.134 28.738 -0.258 0.000 0.997 702 Q HN 0.587 nan 8.270 nan 0.000 0.497 703 H N -0.080 118.947 119.070 -0.073 0.000 2.551 703 H HA 0.249 4.805 4.556 0.000 0.000 0.271 703 H C -0.256 175.008 175.328 -0.106 0.000 0.984 703 H CA -0.526 55.450 56.048 -0.119 0.000 1.164 703 H CB 0.504 30.122 29.762 -0.240 0.000 1.437 703 H HN 0.119 nan 8.280 nan 0.000 0.550 704 L N 2.428 123.640 121.223 -0.019 0.000 2.513 704 L HA 0.022 4.362 4.340 0.000 0.000 0.272 704 L C -0.206 176.696 176.870 0.053 0.000 1.187 704 L CA 0.328 55.166 54.840 -0.003 0.000 0.895 704 L CB 0.442 42.471 42.059 -0.051 0.000 1.147 704 L HN 0.209 nan 8.230 nan 0.000 0.483 705 E N 5.312 125.572 120.200 0.100 0.000 2.175 705 E HA 0.347 4.697 4.350 0.000 0.000 0.278 705 E C -0.522 176.236 176.600 0.263 0.000 0.969 705 E CA -0.781 55.691 56.400 0.119 0.000 0.796 705 E CB 1.547 31.283 29.700 0.061 0.000 1.104 705 E HN 0.540 nan 8.360 nan 0.000 0.395 706 R N 0.000 120.657 120.500 0.262 0.000 2.786 706 R HA 0.000 4.340 4.340 0.000 0.000 0.208 706 R CA 0.000 56.348 56.100 0.413 0.000 0.921 706 R CB 0.000 30.439 30.300 0.232 0.000 0.687 706 R HN 0.000 nan 8.270 nan 0.000 0.535