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 2ckx_1_A DATA FIRST_RESID 578 DATA SEQUENCE RPFSVAEVEA LVEAVEHLGT GRWRDVKMRA FDNADHRTYV DLKDKWKTLV DATA SEQUENCE HTASIAPQQR RGEPVPQDLL DRVLAAHAYW SQQ 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 578 R HA 0.000 nan 4.340 nan 0.000 0.208 578 R C 0.000 176.355 176.300 0.092 0.000 0.893 578 R CA 0.000 56.127 56.100 0.046 0.000 0.921 578 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 579 P HA 0.150 nan 4.420 nan 0.000 0.264 579 P C -0.436 176.985 177.300 0.201 0.000 1.183 579 P CA 0.082 63.282 63.100 0.165 0.000 0.763 579 P CB 0.158 31.922 31.700 0.107 0.000 0.807 580 F N 1.266 121.256 119.950 0.066 0.000 2.495 580 F HA 0.129 4.657 4.527 0.000 0.000 0.365 580 F C 1.539 177.400 175.800 0.102 0.000 1.090 580 F CA 0.072 58.134 58.000 0.104 0.000 1.235 580 F CB 0.282 39.339 39.000 0.094 0.000 1.119 580 F HN 0.260 nan 8.300 nan 0.000 0.562 581 S N 1.842 117.674 115.700 0.219 0.000 2.624 581 S HA 0.258 4.728 4.470 0.000 0.000 0.263 581 S C 0.976 175.697 174.600 0.202 0.000 1.287 581 S CA -0.877 57.421 58.200 0.164 0.000 0.990 581 S CB 1.190 64.456 63.200 0.109 0.000 0.950 581 S HN 0.376 nan 8.310 nan 0.000 0.561 582 V N 1.436 121.437 119.914 0.145 0.000 2.490 582 V HA -0.136 3.984 4.120 0.000 0.000 0.250 582 V C 2.929 179.113 176.094 0.150 0.000 1.061 582 V CA 2.140 64.524 62.300 0.140 0.000 1.064 582 V CB -1.887 29.993 31.823 0.096 0.000 0.670 582 V HN 0.993 nan 8.190 nan 0.000 0.461 583 A N -0.134 122.761 122.820 0.124 0.000 1.902 583 A HA -0.244 4.077 4.320 0.000 0.000 0.217 583 A C 2.208 179.875 177.584 0.139 0.000 1.181 583 A CA 1.908 54.004 52.037 0.099 0.000 0.623 583 A CB -0.428 18.605 19.000 0.056 0.000 0.818 583 A HN 0.617 nan 8.150 nan 0.000 0.443 584 E N -0.442 119.890 120.200 0.219 0.000 2.106 584 E HA -0.098 4.252 4.350 0.000 0.000 0.192 584 E C 1.995 178.965 176.600 0.616 0.000 0.984 584 E CA 1.127 57.774 56.400 0.412 0.000 0.806 584 E CB -0.247 29.735 29.700 0.471 0.000 0.750 584 E HN 0.395 nan 8.360 nan 0.000 0.458 585 V N 1.458 121.660 119.914 0.480 0.000 2.295 585 V HA -0.289 3.832 4.120 0.000 0.000 0.246 585 V C 2.382 178.672 176.094 0.327 0.000 1.049 585 V CA 2.223 64.753 62.300 0.383 0.000 1.024 585 V CB -0.440 31.526 31.823 0.239 0.000 0.648 585 V HN 0.291 nan 8.190 nan 0.000 0.447 586 E N 0.254 120.602 120.200 0.246 0.000 2.077 586 E HA -0.199 4.151 4.350 0.000 0.000 0.193 586 E C 2.192 178.914 176.600 0.203 0.000 0.989 586 E CA 1.373 57.891 56.400 0.198 0.000 0.800 586 E CB -0.322 29.459 29.700 0.134 0.000 0.746 586 E HN 0.544 nan 8.360 nan 0.000 0.452 587 A N 0.907 123.831 122.820 0.174 0.000 1.908 587 A HA -0.179 4.141 4.320 0.000 0.000 0.218 587 A C 2.168 179.910 177.584 0.264 0.000 1.181 587 A CA 1.524 53.608 52.037 0.078 0.000 0.627 587 A CB -0.768 18.098 19.000 -0.223 0.000 0.818 587 A HN 0.417 nan 8.150 nan 0.000 0.445 588 L N -0.120 121.423 121.223 0.532 0.000 2.027 588 L HA -0.090 4.250 4.340 0.000 0.000 0.206 588 L C 2.372 179.493 176.870 0.418 0.000 1.074 588 L CA 1.977 57.190 54.840 0.621 0.000 0.745 588 L CB -0.624 41.809 42.059 0.624 0.000 0.898 588 L HN 0.137 nan 8.230 nan 0.000 0.433 589 V N 0.139 120.299 119.914 0.411 0.000 2.332 589 V HA -0.268 3.852 4.120 0.000 0.000 0.248 589 V C 2.739 178.996 176.094 0.271 0.000 1.055 589 V CA 2.030 64.576 62.300 0.411 0.000 1.038 589 V CB -0.796 31.255 31.823 0.381 0.000 0.651 589 V HN 0.585 nan 8.190 nan 0.000 0.450 590 E N 0.508 120.852 120.200 0.240 0.000 2.051 590 E HA -0.229 4.121 4.350 0.000 0.000 0.192 590 E C 2.278 179.027 176.600 0.248 0.000 0.991 590 E CA 1.701 58.242 56.400 0.236 0.000 0.799 590 E CB -0.187 29.615 29.700 0.169 0.000 0.748 590 E HN 0.518 nan 8.360 nan 0.000 0.449 591 A N 0.716 123.639 122.820 0.173 0.000 1.902 591 A HA -0.138 4.182 4.320 0.000 0.000 0.217 591 A C 2.581 180.160 177.584 -0.008 0.000 1.181 591 A CA 1.692 53.792 52.037 0.105 0.000 0.623 591 A CB -0.747 18.340 19.000 0.145 0.000 0.818 591 A HN 0.204 nan 8.150 nan 0.000 0.443 592 V N 0.074 119.931 119.914 -0.094 0.000 2.358 592 V HA -0.258 3.862 4.120 0.000 0.000 0.246 592 V C 2.382 178.390 176.094 -0.144 0.000 1.047 592 V CA 2.224 64.271 62.300 -0.422 0.000 1.035 592 V CB -0.869 30.410 31.823 -0.906 0.000 0.658 592 V HN 0.643 nan 8.190 nan 0.000 0.452 593 E N -0.815 119.445 120.200 0.100 0.000 2.058 593 E HA -0.233 4.117 4.350 0.000 0.000 0.194 593 E C 2.218 178.952 176.600 0.224 0.000 0.997 593 E CA 1.566 58.108 56.400 0.237 0.000 0.801 593 E CB -0.197 29.563 29.700 0.099 0.000 0.746 593 E HN 0.695 nan 8.360 nan 0.000 0.450 594 H N -0.415 118.735 119.070 0.134 0.000 2.403 594 H HA 0.041 4.597 4.556 0.000 0.000 0.298 594 H C 2.039 177.415 175.328 0.080 0.000 1.059 594 H CA 0.915 57.033 56.048 0.117 0.000 1.363 594 H CB 0.341 30.124 29.762 0.034 0.000 1.410 594 H HN 0.139 nan 8.280 nan 0.000 0.528 595 L N -0.696 120.493 121.223 -0.057 0.000 2.556 595 L HA 0.231 4.571 4.340 0.000 0.000 0.226 595 L C 1.093 177.374 176.870 -0.982 0.000 1.089 595 L CA 0.353 54.976 54.840 -0.362 0.000 0.864 595 L CB 0.620 42.480 42.059 -0.332 0.000 1.067 595 L HN 0.330 nan 8.230 nan 0.000 0.477 596 G N 0.650 108.566 108.800 -1.473 0.000 2.627 596 G HA2 -0.257 3.703 3.960 0.000 0.000 0.214 596 G HA3 -0.257 3.703 3.960 0.000 0.000 0.214 596 G C 0.296 174.285 174.900 -1.519 0.000 1.331 596 G CA -0.107 43.457 45.100 -2.560 0.000 0.891 596 G HN 0.132 nan 8.290 nan 0.000 0.539 597 T N -2.990 110.888 114.554 -1.126 0.000 3.174 597 T HA 0.555 4.906 4.350 0.000 0.000 0.269 597 T C 1.315 175.657 174.700 -0.596 0.000 1.017 597 T CA 0.969 62.603 62.100 -0.776 0.000 0.899 597 T CB 0.720 69.538 68.868 -0.083 0.000 1.077 597 T HN 1.993 nan 8.240 nan 0.000 0.552 598 G N 1.027 109.360 108.800 -0.778 0.000 3.979 598 G HA2 0.288 4.249 3.960 0.000 0.000 0.287 598 G HA3 0.288 4.249 3.960 0.000 0.000 0.287 598 G C 0.381 174.939 174.900 -0.570 0.000 1.011 598 G CA -0.733 44.084 45.100 -0.472 0.000 0.818 598 G HN 0.393 nan 8.290 nan 0.000 0.470 599 R N 0.070 120.025 120.500 -0.908 0.000 2.782 599 R HA 0.207 4.547 4.340 0.000 0.000 0.293 599 R C 0.352 176.302 176.300 -0.584 0.000 1.333 599 R CA -0.652 55.094 56.100 -0.591 0.000 1.479 599 R CB 0.054 30.066 30.300 -0.481 0.000 1.306 599 R HN 0.382 nan 8.270 nan 0.000 0.654 600 W N 0.600 121.858 121.300 -0.071 0.000 2.374 600 W HA -0.109 4.551 4.660 0.000 0.000 0.288 600 W C 1.951 178.491 176.519 0.035 0.000 1.218 600 W CA 0.614 57.976 57.345 0.029 0.000 1.245 600 W CB 0.017 29.607 29.460 0.216 0.000 1.126 600 W HN 0.175 nan 8.180 nan 0.000 0.545 601 R N 0.093 120.620 120.500 0.045 0.000 2.115 601 R HA -0.124 4.216 4.340 0.000 0.000 0.230 601 R C 1.554 177.860 176.300 0.010 0.000 1.111 601 R CA 1.520 57.611 56.100 -0.015 0.000 0.976 601 R CB -0.469 29.721 30.300 -0.182 0.000 0.870 601 R HN 0.166 nan 8.270 nan 0.000 0.445 602 D N 0.054 120.421 120.400 -0.057 0.000 2.149 602 D HA -0.080 4.560 4.640 0.000 0.000 0.201 602 D C 1.967 178.259 176.300 -0.013 0.000 0.972 602 D CA 0.883 54.847 54.000 -0.059 0.000 0.835 602 D CB -0.012 40.714 40.800 -0.123 0.000 0.966 602 D HN -0.005 nan 8.370 nan 0.000 0.476 603 V N 1.371 121.278 119.914 -0.011 0.000 2.343 603 V HA -0.258 3.863 4.120 0.000 0.000 0.247 603 V C 2.512 178.760 176.094 0.256 0.000 1.051 603 V CA 1.694 64.049 62.300 0.092 0.000 1.036 603 V CB -0.402 31.497 31.823 0.126 0.000 0.654 603 V HN 0.144 nan 8.190 nan 0.000 0.451 604 K N -0.327 120.236 120.400 0.272 0.000 2.032 604 K HA -0.222 4.099 4.320 0.000 0.000 0.209 604 K C 2.210 178.945 176.600 0.226 0.000 1.048 604 K CA 2.069 58.543 56.287 0.312 0.000 0.927 604 K CB -0.267 32.384 32.500 0.253 0.000 0.712 604 K HN 0.315 nan 8.250 nan 0.000 0.441 605 M N 0.372 120.048 119.600 0.127 0.000 2.159 605 M HA -0.160 4.320 4.480 0.000 0.000 0.263 605 M C 2.379 178.705 176.300 0.045 0.000 1.063 605 M CA 1.539 56.881 55.300 0.069 0.000 1.110 605 M CB -0.056 32.562 32.600 0.030 0.000 1.374 605 M HN 0.157 nan 8.290 nan 0.000 0.411 606 R N -0.509 120.019 120.500 0.046 0.000 2.062 606 R HA -0.062 4.278 4.340 0.000 0.000 0.229 606 R C 1.519 177.804 176.300 -0.025 0.000 1.128 606 R CA 1.679 57.781 56.100 0.003 0.000 0.960 606 R CB -0.051 30.247 30.300 -0.004 0.000 0.855 606 R HN 0.375 nan 8.270 nan 0.000 0.432 607 A N -1.357 121.470 122.820 0.012 0.000 2.419 607 A HA 0.258 4.578 4.320 0.000 0.000 0.233 607 A C 0.198 177.406 177.584 -0.628 0.000 1.217 607 A CA -0.322 51.566 52.037 -0.248 0.000 0.944 607 A CB 0.629 19.498 19.000 -0.218 0.000 1.025 607 A HN 0.304 nan 8.150 nan 0.000 0.524 608 F N -0.826 119.143 119.950 0.032 0.000 2.777 608 F HA 0.196 4.723 4.527 0.000 0.000 0.361 608 F C 0.983 176.779 175.800 -0.007 0.000 1.254 608 F CA -0.611 57.388 58.000 -0.001 0.000 1.181 608 F CB 0.454 39.450 39.000 -0.006 0.000 1.082 608 F HN 0.133 nan 8.300 nan 0.000 0.510 609 D N 1.557 122.010 120.400 0.088 0.000 2.149 609 D HA -0.211 4.429 4.640 0.000 0.000 0.198 609 D C 1.516 177.849 176.300 0.057 0.000 0.990 609 D CA 1.888 55.929 54.000 0.067 0.000 0.839 609 D CB 0.084 40.901 40.800 0.029 0.000 0.948 609 D HN 0.374 nan 8.370 nan 0.000 0.460 610 N N -0.720 118.005 118.700 0.041 0.000 2.279 610 N HA 0.230 4.970 4.740 0.000 0.000 0.226 610 N C -0.808 174.743 175.510 0.068 0.000 1.126 610 N CA -0.126 52.950 53.050 0.045 0.000 0.846 610 N CB 0.727 39.231 38.487 0.028 0.000 1.050 610 N HN 0.060 nan 8.380 nan 0.000 0.502 611 A N 0.227 123.086 122.820 0.064 0.000 2.786 611 A HA 0.341 4.661 4.320 0.000 0.000 0.346 611 A C 0.073 177.614 177.584 -0.071 0.000 1.265 611 A CA -0.702 51.340 52.037 0.007 0.000 0.858 611 A CB 0.222 19.179 19.000 -0.071 0.000 1.118 611 A HN 0.073 nan 8.150 nan 0.000 0.482 612 D N 0.801 121.243 120.400 0.071 0.000 2.182 612 D HA -0.189 4.451 4.640 0.000 0.000 0.201 612 D C 1.664 177.984 176.300 0.033 0.000 0.986 612 D CA 1.953 55.989 54.000 0.060 0.000 0.847 612 D CB -0.106 40.749 40.800 0.091 0.000 0.942 612 D HN 0.842 nan 8.370 nan 0.000 0.467 613 H N -0.661 118.407 119.070 -0.004 0.000 2.555 613 H HA 0.119 4.676 4.556 0.000 0.000 0.269 613 H C 0.087 175.377 175.328 -0.064 0.000 0.988 613 H CA 0.361 56.389 56.048 -0.033 0.000 1.178 613 H CB 0.076 29.811 29.762 -0.045 0.000 1.373 613 H HN -0.114 nan 8.280 nan 0.000 0.588 614 R N 2.719 122.932 120.500 -0.478 0.000 2.423 614 R HA 0.175 4.515 4.340 0.000 0.000 0.293 614 R C 0.085 176.270 176.300 -0.191 0.000 1.196 614 R CA -0.132 55.729 56.100 -0.399 0.000 1.262 614 R CB 0.382 30.354 30.300 -0.547 0.000 1.116 614 R HN 0.427 nan 8.270 nan 0.000 0.566 615 T N -1.680 112.792 114.554 -0.136 0.000 2.788 615 T HA 0.065 4.415 4.350 0.000 0.000 0.287 615 T C 1.605 176.252 174.700 -0.088 0.000 1.007 615 T CA -0.481 61.568 62.100 -0.085 0.000 1.005 615 T CB 0.525 69.297 68.868 -0.160 0.000 1.012 615 T HN 0.590 nan 8.240 nan 0.000 0.530 616 Y N 0.464 120.770 120.300 0.009 0.000 2.274 616 Y HA 0.024 4.574 4.550 0.000 0.000 0.290 616 Y C 1.863 177.742 175.900 -0.035 0.000 1.145 616 Y CA 0.889 59.032 58.100 0.070 0.000 1.203 616 Y CB -1.280 37.270 38.460 0.149 0.000 0.984 616 Y HN 0.297 nan 8.280 nan 0.000 0.533 617 V N 1.299 120.665 119.914 -0.913 0.000 2.358 617 V HA -0.236 3.884 4.120 0.000 0.000 0.246 617 V C 2.020 177.856 176.094 -0.430 0.000 1.047 617 V CA 2.100 63.966 62.300 -0.723 0.000 1.035 617 V CB -0.653 30.755 31.823 -0.693 0.000 0.658 617 V HN 0.378 nan 8.190 nan 0.000 0.452 618 D N 0.337 120.555 120.400 -0.305 0.000 2.123 618 D HA -0.137 4.503 4.640 0.000 0.000 0.196 618 D C 2.150 178.336 176.300 -0.190 0.000 0.992 618 D CA 1.270 55.169 54.000 -0.169 0.000 0.833 618 D CB -0.207 40.556 40.800 -0.061 0.000 0.954 618 D HN 0.348 nan 8.370 nan 0.000 0.455 619 L N 0.556 121.648 121.223 -0.218 0.000 2.056 619 L HA -0.141 4.199 4.340 0.000 0.000 0.207 619 L C 2.529 179.052 176.870 -0.578 0.000 1.078 619 L CA 1.056 55.758 54.840 -0.230 0.000 0.749 619 L CB -0.422 41.628 42.059 -0.015 0.000 0.901 619 L HN -0.002 nan 8.230 nan 0.000 0.433 620 K N 0.311 120.085 120.400 -1.043 0.000 2.026 620 K HA -0.215 4.106 4.320 0.000 0.000 0.208 620 K C 1.668 177.808 176.600 -0.767 0.000 1.048 620 K CA 1.951 57.161 56.287 -1.796 0.000 0.929 620 K CB -0.017 31.505 32.500 -1.629 0.000 0.713 620 K HN 0.212 nan 8.250 nan 0.000 0.439 621 D N 0.684 120.781 120.400 -0.506 0.000 2.097 621 D HA -0.161 4.479 4.640 0.000 0.000 0.195 621 D C 1.845 177.961 176.300 -0.306 0.000 0.989 621 D CA 1.154 54.960 54.000 -0.323 0.000 0.827 621 D CB -0.167 40.482 40.800 -0.251 0.000 0.966 621 D HN 0.126 nan 8.370 nan 0.000 0.456 622 K N 0.805 120.976 120.400 -0.381 0.000 2.063 622 K HA -0.146 4.174 4.320 0.000 0.000 0.208 622 K C 1.997 178.412 176.600 -0.307 0.000 1.048 622 K CA 1.019 57.006 56.287 -0.501 0.000 0.928 622 K CB -0.695 31.162 32.500 -1.072 0.000 0.713 622 K HN 0.327 nan 8.250 nan 0.000 0.442 623 W N 1.615 122.703 121.300 -0.353 0.000 2.338 623 W HA -0.274 4.387 4.660 0.000 0.000 0.304 623 W C 1.631 178.088 176.519 -0.104 0.000 1.212 623 W CA 2.115 59.379 57.345 -0.136 0.000 1.264 623 W CB -0.244 29.231 29.460 0.025 0.000 1.142 623 W HN 0.131 nan 8.180 nan 0.000 0.512 624 K N 0.932 121.205 120.400 -0.211 0.000 2.032 624 K HA -0.222 4.099 4.320 0.000 0.000 0.209 624 K C 2.248 178.676 176.600 -0.288 0.000 1.048 624 K CA 3.260 59.401 56.287 -0.244 0.000 0.927 624 K CB -1.062 31.352 32.500 -0.143 0.000 0.712 624 K HN 0.206 nan 8.250 nan 0.000 0.441 625 T N -1.019 113.385 114.554 -0.251 0.000 2.867 625 T HA -0.078 4.273 4.350 0.000 0.000 0.268 625 T C 2.003 176.575 174.700 -0.214 0.000 1.057 625 T CA 1.274 63.263 62.100 -0.185 0.000 1.136 625 T CB -0.399 68.365 68.868 -0.174 0.000 0.874 625 T HN 0.186 nan 8.240 nan 0.000 0.466 626 L N 0.590 121.613 121.223 -0.334 0.000 2.056 626 L HA -0.032 4.308 4.340 0.000 0.000 0.207 626 L C 2.988 179.591 176.870 -0.445 0.000 1.078 626 L CA 0.884 55.512 54.840 -0.354 0.000 0.749 626 L CB -0.623 41.213 42.059 -0.371 0.000 0.901 626 L HN 0.171 nan 8.230 nan 0.000 0.433 627 V N -0.658 118.850 119.914 -0.676 0.000 2.343 627 V HA -0.356 3.764 4.120 0.000 0.000 0.247 627 V C 2.485 178.361 176.094 -0.364 0.000 1.051 627 V CA 2.025 63.940 62.300 -0.641 0.000 1.036 627 V CB -0.837 30.497 31.823 -0.815 0.000 0.654 627 V HN 0.554 nan 8.190 nan 0.000 0.451 628 H N 0.219 119.083 119.070 -0.344 0.000 2.293 628 H HA -0.168 4.389 4.556 0.000 0.000 0.300 628 H C 2.390 177.610 175.328 -0.179 0.000 1.082 628 H CA 2.120 58.033 56.048 -0.225 0.000 1.308 628 H CB -0.041 29.612 29.762 -0.182 0.000 1.375 628 H HN 0.407 nan 8.280 nan 0.000 0.495 629 T N 0.859 115.271 114.554 -0.237 0.000 2.665 629 T HA -0.164 4.186 4.350 0.000 0.000 0.268 629 T C 2.164 176.729 174.700 -0.225 0.000 1.035 629 T CA 1.504 63.464 62.100 -0.234 0.000 1.151 629 T CB -0.602 68.183 68.868 -0.137 0.000 0.862 629 T HN 0.520 nan 8.240 nan 0.000 0.438 630 A N 0.907 123.602 122.820 -0.208 0.000 2.015 630 A HA -0.026 4.294 4.320 0.000 0.000 0.219 630 A C 2.523 180.015 177.584 -0.152 0.000 1.163 630 A CA 1.645 53.589 52.037 -0.156 0.000 0.646 630 A CB -0.495 18.417 19.000 -0.147 0.000 0.806 630 A HN 0.447 nan 8.150 nan 0.000 0.448 631 S N -0.512 115.064 115.700 -0.206 0.000 2.446 631 S HA 0.161 4.631 4.470 0.000 0.000 0.225 631 S C 0.996 175.489 174.600 -0.178 0.000 1.016 631 S CA 0.502 58.602 58.200 -0.166 0.000 0.943 631 S CB -0.458 62.644 63.200 -0.164 0.000 0.786 631 S HN 0.692 nan 8.310 nan 0.000 0.508 632 I N -0.445 119.960 120.570 -0.275 0.000 2.934 632 I HA 0.724 4.894 4.170 0.000 0.000 0.315 632 I C 0.197 176.224 176.117 -0.150 0.000 0.997 632 I CA -1.371 59.785 61.300 -0.239 0.000 1.184 632 I CB 0.681 38.456 38.000 -0.375 0.000 1.400 632 I HN -0.022 nan 8.210 nan 0.000 0.549 633 A N 3.610 126.368 122.820 -0.105 0.000 2.425 633 A HA 0.358 4.678 4.320 0.000 0.000 0.242 633 A C -1.585 175.958 177.584 -0.070 0.000 1.077 633 A CA -1.087 50.908 52.037 -0.070 0.000 0.781 633 A CB -0.408 18.563 19.000 -0.048 0.000 1.020 633 A HN 0.737 nan 8.150 nan 0.000 0.494 634 P HA -0.293 nan 4.420 nan 0.000 0.216 634 P C 1.526 178.804 177.300 -0.038 0.000 1.154 634 P CA 2.168 65.242 63.100 -0.043 0.000 0.865 634 P CB -0.014 31.669 31.700 -0.029 0.000 0.789 635 Q N -0.947 118.834 119.800 -0.032 0.000 2.226 635 Q HA -0.211 4.129 4.340 0.000 0.000 0.204 635 Q C 1.594 177.578 176.000 -0.026 0.000 0.975 635 Q CA 1.153 56.941 55.803 -0.024 0.000 0.866 635 Q CB -0.789 27.938 28.738 -0.019 0.000 0.915 635 Q HN 0.295 nan 8.270 nan 0.000 0.440 636 Q N 0.658 120.434 119.800 -0.040 0.000 2.424 636 Q HA 0.140 4.480 4.340 0.000 0.000 0.204 636 Q C 0.153 176.128 176.000 -0.042 0.000 0.933 636 Q CA 0.334 56.114 55.803 -0.039 0.000 0.929 636 Q CB 0.337 29.040 28.738 -0.058 0.000 1.037 636 Q HN 0.400 nan 8.270 nan 0.000 0.511 637 R N 1.078 121.545 120.500 -0.054 0.000 2.594 637 R HA 0.265 4.605 4.340 0.000 0.000 0.272 637 R C 0.263 176.550 176.300 -0.022 0.000 1.074 637 R CA 0.051 56.120 56.100 -0.050 0.000 1.105 637 R CB 0.683 30.948 30.300 -0.059 0.000 1.008 637 R HN -0.116 nan 8.270 nan 0.000 0.472 638 R N 0.361 120.855 120.500 -0.011 0.000 2.905 638 R HA 0.574 4.915 4.340 0.000 0.000 0.260 638 R C -0.004 176.295 176.300 -0.001 0.000 1.086 638 R CA -0.365 55.734 56.100 -0.002 0.000 0.978 638 R CB 1.665 31.968 30.300 0.005 0.000 1.215 638 R HN 0.854 nan 8.270 nan 0.000 0.480 639 G N 0.733 109.535 108.800 0.004 0.000 2.741 639 G HA2 -0.266 3.694 3.960 0.000 0.000 0.222 639 G HA3 -0.266 3.694 3.960 0.000 0.000 0.222 639 G C -0.589 174.319 174.900 0.014 0.000 1.364 639 G CA -0.128 44.979 45.100 0.011 0.000 0.866 639 G HN 0.674 nan 8.290 nan 0.000 0.555 640 E N 0.765 120.980 120.200 0.025 0.000 2.415 640 E HA 0.343 4.694 4.350 0.000 0.000 0.263 640 E C -1.743 174.870 176.600 0.023 0.000 0.995 640 E CA -0.910 55.508 56.400 0.030 0.000 0.915 640 E CB 0.213 29.942 29.700 0.049 0.000 0.951 640 E HN 0.283 nan 8.360 nan 0.000 0.449 641 P HA 0.008 nan 4.420 nan 0.000 0.268 641 P C -1.215 176.097 177.300 0.020 0.000 1.204 641 P CA -0.206 62.901 63.100 0.011 0.000 0.768 641 P CB 0.755 32.461 31.700 0.010 0.000 0.842 642 V N 6.271 126.193 119.914 0.012 0.000 2.439 642 V HA 0.263 4.383 4.120 0.000 0.000 0.282 642 V C -1.952 174.157 176.094 0.024 0.000 1.039 642 V CA -1.866 60.449 62.300 0.024 0.000 0.913 642 V CB 1.042 32.872 31.823 0.012 0.000 0.983 642 V HN 0.558 nan 8.190 nan 0.000 0.460 643 P HA -0.011 nan 4.420 nan 0.000 0.263 643 P C 0.529 177.846 177.300 0.029 0.000 1.175 643 P CA 0.201 63.322 63.100 0.034 0.000 0.761 643 P CB 0.529 32.256 31.700 0.045 0.000 0.794 644 Q N 3.410 123.223 119.800 0.022 0.000 2.112 644 Q HA -0.240 4.100 4.340 0.000 0.000 0.206 644 Q C 1.484 177.501 176.000 0.029 0.000 0.987 644 Q CA 2.307 58.120 55.803 0.018 0.000 0.858 644 Q CB -0.695 28.050 28.738 0.013 0.000 0.905 644 Q HN 0.572 nan 8.270 nan 0.000 0.420 645 D N -0.679 119.743 120.400 0.036 0.000 2.218 645 D HA -0.199 4.441 4.640 0.000 0.000 0.204 645 D C 1.783 178.120 176.300 0.062 0.000 0.976 645 D CA 0.990 55.017 54.000 0.045 0.000 0.853 645 D CB -0.332 40.494 40.800 0.044 0.000 0.939 645 D HN 0.402 nan 8.370 nan 0.000 0.481 646 L N -0.073 121.190 121.223 0.067 0.000 2.095 646 L HA -0.029 4.311 4.340 0.000 0.000 0.204 646 L C 2.851 179.769 176.870 0.080 0.000 1.080 646 L CA 0.420 55.315 54.840 0.091 0.000 0.759 646 L CB -0.272 41.844 42.059 0.095 0.000 0.914 646 L HN -0.008 nan 8.230 nan 0.000 0.439 647 L N -0.418 120.830 121.223 0.042 0.000 2.046 647 L HA -0.232 4.108 4.340 0.000 0.000 0.208 647 L C 2.226 179.114 176.870 0.032 0.000 1.077 647 L CA 1.088 55.934 54.840 0.010 0.000 0.747 647 L CB -0.666 41.384 42.059 -0.015 0.000 0.896 647 L HN 0.281 nan 8.230 nan 0.000 0.432 648 D N 0.109 120.535 120.400 0.044 0.000 2.123 648 D HA -0.165 4.475 4.640 0.000 0.000 0.196 648 D C 2.346 178.700 176.300 0.091 0.000 0.992 648 D CA 1.201 55.234 54.000 0.055 0.000 0.833 648 D CB -0.127 40.700 40.800 0.046 0.000 0.954 648 D HN 0.256 nan 8.370 nan 0.000 0.455 649 R N 0.213 120.781 120.500 0.112 0.000 2.092 649 R HA -0.024 4.316 4.340 0.000 0.000 0.231 649 R C 2.404 178.859 176.300 0.258 0.000 1.119 649 R CA 0.364 56.561 56.100 0.162 0.000 0.970 649 R CB -0.252 30.145 30.300 0.163 0.000 0.864 649 R HN 0.058 nan 8.270 nan 0.000 0.440 650 V N 1.560 121.612 119.914 0.230 0.000 2.261 650 V HA -0.258 3.862 4.120 0.000 0.000 0.246 650 V C 2.311 178.565 176.094 0.266 0.000 1.047 650 V CA 1.753 64.205 62.300 0.252 0.000 1.015 650 V CB -0.408 31.365 31.823 -0.083 0.000 0.642 650 V HN 0.296 nan 8.190 nan 0.000 0.446 651 L N -0.167 121.144 121.223 0.147 0.000 2.012 651 L HA -0.195 4.146 4.340 0.000 0.000 0.210 651 L C 2.748 179.772 176.870 0.257 0.000 1.073 651 L CA 1.715 56.665 54.840 0.183 0.000 0.748 651 L CB -0.873 41.245 42.059 0.098 0.000 0.891 651 L HN 0.392 nan 8.230 nan 0.000 0.431 652 A N 0.029 122.973 122.820 0.205 0.000 1.877 652 A HA -0.191 4.130 4.320 0.000 0.000 0.216 652 A C 2.527 180.254 177.584 0.237 0.000 1.186 652 A CA 1.866 54.006 52.037 0.172 0.000 0.620 652 A CB -0.731 18.335 19.000 0.110 0.000 0.822 652 A HN 0.419 nan 8.150 nan 0.000 0.443 653 A N -0.944 122.087 122.820 0.352 0.000 1.902 653 A HA -0.168 4.152 4.320 0.000 0.000 0.217 653 A C 2.036 180.000 177.584 0.632 0.000 1.181 653 A CA 2.161 54.480 52.037 0.470 0.000 0.623 653 A CB -0.926 18.422 19.000 0.581 0.000 0.818 653 A HN 0.787 nan 8.150 nan 0.000 0.443 654 H N 0.185 119.630 119.070 0.625 0.000 2.319 654 H HA -0.012 4.545 4.556 0.000 0.000 0.299 654 H C 2.127 177.659 175.328 0.340 0.000 1.092 654 H CA 2.124 58.518 56.048 0.577 0.000 1.302 654 H CB -0.355 29.639 29.762 0.387 0.000 1.373 654 H HN 0.370 nan 8.280 nan 0.000 0.497 655 A N -0.209 122.692 122.820 0.135 0.000 1.902 655 A HA -0.193 4.127 4.320 0.000 0.000 0.217 655 A C 2.383 179.941 177.584 -0.043 0.000 1.181 655 A CA 1.602 53.632 52.037 -0.012 0.000 0.623 655 A CB -1.381 17.660 19.000 0.070 0.000 0.818 655 A HN 0.678 nan 8.150 nan 0.000 0.443 656 Y N -1.013 119.217 120.300 -0.117 0.000 2.114 656 Y HA -0.248 4.303 4.550 0.001 0.000 0.284 656 Y C 2.120 177.811 175.900 -0.348 0.000 1.143 656 Y CA 1.906 59.824 58.100 -0.302 0.000 1.135 656 Y CB -0.618 37.543 38.460 -0.498 0.000 0.980 656 Y HN 0.438 nan 8.280 nan 0.000 0.499 657 W N -0.213 121.038 121.300 -0.083 0.000 2.425 657 W HA -0.107 4.553 4.660 0.000 0.000 0.277 657 W C 2.660 179.064 176.519 -0.192 0.000 1.231 657 W CA 1.065 58.306 57.345 -0.173 0.000 1.248 657 W CB -0.342 29.119 29.460 0.002 0.000 1.117 657 W HN -0.041 nan 8.180 nan 0.000 0.568 658 S N -0.326 115.362 115.700 -0.021 0.000 2.368 658 S HA -0.228 4.242 4.470 0.000 0.000 0.224 658 S C 1.870 176.401 174.600 -0.115 0.000 1.029 658 S CA 1.201 59.344 58.200 -0.095 0.000 0.988 658 S CB -0.493 62.537 63.200 -0.283 0.000 0.838 658 S HN 0.272 nan 8.310 nan 0.000 0.462 659 Q N 0.798 120.484 119.800 -0.191 0.000 2.224 659 Q HA -0.020 4.320 4.340 0.000 0.000 0.203 659 Q C 0.799 176.653 176.000 -0.242 0.000 0.970 659 Q CA 0.999 56.683 55.803 -0.198 0.000 0.865 659 Q CB -0.071 28.538 28.738 -0.215 0.000 0.922 659 Q HN 0.363 nan 8.270 nan 0.000 0.445 660 Q N 0.000 119.594 119.800 -0.344 0.000 2.315 660 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 660 Q CA 0.000 55.627 55.803 -0.293 0.000 1.022 660 Q CB 0.000 28.493 28.738 -0.408 0.000 1.108 660 Q HN 0.000 nan 8.270 nan 0.000 0.481