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 2qhb_1_B DATA FIRST_RESID 575 DATA SEQUENCE RIRRPFSVAE VEALVEAVEH LGTGRWRDVK MRAFDNADHR TYVDLKDKWK DATA SEQUENCE TLVHTASIAP QQRRGEPVPQ DLLDRVLAAH AYWSQ 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 575 R HA 0.000 nan 4.340 nan 0.000 0.208 575 R C 0.000 176.285 176.300 -0.025 0.000 0.893 575 R CA 0.000 56.087 56.100 -0.022 0.000 0.921 575 R CB 0.000 30.288 30.300 -0.020 0.000 0.687 576 I N -0.698 119.853 120.570 -0.033 0.000 2.836 576 I HA 0.293 4.464 4.170 0.000 0.000 0.285 576 I C 0.793 176.884 176.117 -0.044 0.000 1.174 576 I CA -0.489 60.788 61.300 -0.039 0.000 1.405 576 I CB 0.482 38.452 38.000 -0.051 0.000 1.385 576 I HN 0.505 nan 8.210 nan 0.000 0.594 577 R N 2.737 123.214 120.500 -0.037 0.000 3.073 577 R HA 0.307 4.647 4.340 0.000 0.000 0.290 577 R C -0.414 175.850 176.300 -0.060 0.000 1.130 577 R CA 0.153 56.233 56.100 -0.032 0.000 1.186 577 R CB 0.302 30.590 30.300 -0.020 0.000 1.166 577 R HN 0.811 nan 8.270 nan 0.000 0.563 578 R N 0.032 120.498 120.500 -0.057 0.000 2.335 578 R HA 0.111 4.451 4.340 0.000 0.000 0.198 578 R C -2.673 173.575 176.300 -0.087 0.000 1.084 578 R CA -0.632 55.403 56.100 -0.107 0.000 0.749 578 R CB 0.139 30.333 30.300 -0.176 0.000 1.436 578 R HN 0.520 nan 8.270 nan 0.000 0.314 579 P HA -0.032 nan 4.420 nan 0.000 0.265 579 P C -0.563 176.768 177.300 0.051 0.000 1.187 579 P CA 0.254 63.393 63.100 0.066 0.000 0.766 579 P CB 0.378 32.113 31.700 0.058 0.000 0.820 580 F N 0.979 120.958 119.950 0.049 0.000 2.443 580 F HA 0.144 4.671 4.527 0.000 0.000 0.353 580 F C 1.546 177.397 175.800 0.084 0.000 1.101 580 F CA 0.284 58.334 58.000 0.084 0.000 1.226 580 F CB 0.354 39.401 39.000 0.078 0.000 1.140 580 F HN 0.249 nan 8.300 nan 0.000 0.557 581 S N 1.711 117.547 115.700 0.225 0.000 2.681 581 S HA 0.299 4.770 4.470 0.000 0.000 0.270 581 S C 0.921 175.637 174.600 0.193 0.000 1.209 581 S CA -0.876 57.422 58.200 0.164 0.000 0.988 581 S CB 1.247 64.516 63.200 0.116 0.000 1.006 581 S HN 0.374 nan 8.310 nan 0.000 0.558 582 V N 1.300 121.294 119.914 0.133 0.000 2.343 582 V HA -0.121 3.999 4.120 0.000 0.000 0.247 582 V C 2.953 179.126 176.094 0.132 0.000 1.051 582 V CA 2.248 64.621 62.300 0.121 0.000 1.036 582 V CB -1.757 30.115 31.823 0.082 0.000 0.654 582 V HN 0.991 nan 8.190 nan 0.000 0.451 583 A N -0.478 122.412 122.820 0.117 0.000 1.902 583 A HA -0.239 4.081 4.320 0.000 0.000 0.217 583 A C 2.181 179.849 177.584 0.141 0.000 1.181 583 A CA 1.836 53.932 52.037 0.099 0.000 0.623 583 A CB -0.453 18.584 19.000 0.062 0.000 0.818 583 A HN 0.610 nan 8.150 nan 0.000 0.443 584 E N -0.351 119.987 120.200 0.230 0.000 2.058 584 E HA -0.144 4.206 4.350 0.000 0.000 0.194 584 E C 2.033 178.942 176.600 0.516 0.000 0.997 584 E CA 1.407 58.069 56.400 0.436 0.000 0.801 584 E CB -0.305 29.770 29.700 0.625 0.000 0.746 584 E HN 0.411 nan 8.360 nan 0.000 0.450 585 V N 1.346 121.486 119.914 0.376 0.000 2.255 585 V HA -0.300 3.820 4.120 0.000 0.000 0.247 585 V C 2.417 178.662 176.094 0.253 0.000 1.051 585 V CA 2.240 64.706 62.300 0.277 0.000 1.018 585 V CB -0.593 31.331 31.823 0.169 0.000 0.641 585 V HN 0.287 nan 8.190 nan 0.000 0.445 586 E N 1.062 121.376 120.200 0.191 0.000 2.097 586 E HA -0.257 4.093 4.350 0.000 0.000 0.196 586 E C 2.020 178.711 176.600 0.152 0.000 1.000 586 E CA 2.062 58.551 56.400 0.147 0.000 0.804 586 E CB -0.496 29.265 29.700 0.102 0.000 0.740 586 E HN 0.537 nan 8.360 nan 0.000 0.454 587 A N 0.079 122.982 122.820 0.137 0.000 1.969 587 A HA -0.049 4.272 4.320 0.000 0.000 0.218 587 A C 2.131 179.846 177.584 0.219 0.000 1.169 587 A CA 1.291 53.367 52.037 0.064 0.000 0.635 587 A CB -0.605 18.269 19.000 -0.210 0.000 0.810 587 A HN 0.398 nan 8.150 nan 0.000 0.445 588 L N -0.163 121.308 121.223 0.412 0.000 2.023 588 L HA -0.043 4.297 4.340 0.000 0.000 0.205 588 L C 2.363 179.448 176.870 0.359 0.000 1.073 588 L CA 1.840 56.977 54.840 0.494 0.000 0.745 588 L CB -0.713 41.644 42.059 0.497 0.000 0.900 588 L HN 0.128 nan 8.230 nan 0.000 0.435 589 V N 0.318 120.449 119.914 0.363 0.000 2.287 589 V HA -0.286 3.834 4.120 0.000 0.000 0.248 589 V C 2.737 178.955 176.094 0.207 0.000 1.053 589 V CA 2.067 64.588 62.300 0.369 0.000 1.027 589 V CB -0.847 31.154 31.823 0.296 0.000 0.646 589 V HN 0.590 nan 8.190 nan 0.000 0.447 590 E N 0.592 120.890 120.200 0.164 0.000 2.058 590 E HA -0.252 4.098 4.350 0.000 0.000 0.194 590 E C 2.282 178.961 176.600 0.131 0.000 0.997 590 E CA 1.813 58.286 56.400 0.121 0.000 0.801 590 E CB -0.252 29.537 29.700 0.148 0.000 0.746 590 E HN 0.507 nan 8.360 nan 0.000 0.450 591 A N 0.818 123.726 122.820 0.147 0.000 1.865 591 A HA -0.170 4.150 4.320 0.000 0.000 0.217 591 A C 2.602 180.165 177.584 -0.035 0.000 1.191 591 A CA 1.999 54.102 52.037 0.109 0.000 0.623 591 A CB -0.879 18.204 19.000 0.139 0.000 0.826 591 A HN 0.217 nan 8.150 nan 0.000 0.444 592 V N 0.222 120.057 119.914 -0.132 0.000 2.515 592 V HA -0.232 3.888 4.120 0.000 0.000 0.250 592 V C 2.232 178.173 176.094 -0.254 0.000 1.058 592 V CA 2.073 64.122 62.300 -0.418 0.000 1.064 592 V CB -0.914 30.421 31.823 -0.813 0.000 0.675 592 V HN 0.647 nan 8.190 nan 0.000 0.461 593 E N -0.849 119.312 120.200 -0.065 0.000 2.265 593 E HA -0.189 4.162 4.350 0.000 0.000 0.196 593 E C 1.941 178.530 176.600 -0.017 0.000 0.996 593 E CA 1.038 57.451 56.400 0.022 0.000 0.832 593 E CB -0.087 29.491 29.700 -0.203 0.000 0.756 593 E HN 0.712 nan 8.360 nan 0.000 0.491 594 H N -0.944 118.179 119.070 0.088 0.000 2.604 594 H HA 0.166 4.723 4.556 0.000 0.000 0.273 594 H C 1.874 177.184 175.328 -0.030 0.000 0.971 594 H CA 0.575 56.669 56.048 0.075 0.000 1.249 594 H CB 0.626 30.397 29.762 0.014 0.000 1.449 594 H HN 0.125 nan 8.280 nan 0.000 0.512 595 L N -1.062 120.035 121.223 -0.209 0.000 2.547 595 L HA 0.328 4.668 4.340 0.000 0.000 0.218 595 L C 1.107 177.292 176.870 -1.142 0.000 1.048 595 L CA 0.488 55.038 54.840 -0.483 0.000 0.859 595 L CB 0.602 42.417 42.059 -0.408 0.000 1.128 595 L HN 0.356 nan 8.230 nan 0.000 0.483 596 G N -0.015 107.803 108.800 -1.637 0.000 2.447 596 G HA2 -0.206 3.755 3.960 0.000 0.000 0.220 596 G HA3 -0.206 3.755 3.960 0.000 0.000 0.220 596 G C 0.085 174.125 174.900 -1.433 0.000 1.261 596 G CA -0.145 43.517 45.100 -2.397 0.000 1.000 596 G HN -0.133 nan 8.290 nan 0.000 0.515 597 T N 0.770 114.722 114.554 -1.003 0.000 3.105 597 T HA 0.441 4.792 4.350 0.000 0.000 0.253 597 T C 1.299 175.528 174.700 -0.786 0.000 1.047 597 T CA 1.261 62.861 62.100 -0.832 0.000 0.944 597 T CB 0.316 69.081 68.868 -0.172 0.000 1.016 597 T HN 1.526 nan 8.240 nan 0.000 0.544 598 G N 1.368 109.722 108.800 -0.743 0.000 4.547 598 G HA2 0.371 4.331 3.960 0.000 0.000 0.301 598 G HA3 0.371 4.331 3.960 0.000 0.000 0.301 598 G C 0.223 174.794 174.900 -0.547 0.000 1.240 598 G CA -0.609 44.185 45.100 -0.510 0.000 0.970 598 G HN 0.291 nan 8.290 nan 0.000 0.574 599 R N -0.520 119.476 120.500 -0.839 0.000 2.470 599 R HA 0.108 4.448 4.340 0.000 0.000 0.296 599 R C 0.244 176.236 176.300 -0.512 0.000 1.187 599 R CA -0.616 55.156 56.100 -0.548 0.000 1.310 599 R CB -0.332 29.696 30.300 -0.454 0.000 1.369 599 R HN 0.434 nan 8.270 nan 0.000 0.733 600 W N 0.520 121.745 121.300 -0.125 0.000 2.387 600 W HA -0.094 4.566 4.660 0.000 0.000 0.272 600 W C 2.280 178.774 176.519 -0.042 0.000 1.224 600 W CA 0.270 57.586 57.345 -0.048 0.000 1.210 600 W CB -0.008 29.490 29.460 0.064 0.000 1.125 600 W HN 0.147 nan 8.180 nan 0.000 0.572 601 R N 0.861 121.315 120.500 -0.077 0.000 2.090 601 R HA -0.113 4.227 4.340 0.000 0.000 0.228 601 R C 1.237 177.487 176.300 -0.083 0.000 1.110 601 R CA 1.558 57.514 56.100 -0.241 0.000 0.973 601 R CB -0.640 29.394 30.300 -0.443 0.000 0.869 601 R HN 0.164 nan 8.270 nan 0.000 0.440 602 D N -0.206 120.130 120.400 -0.108 0.000 2.194 602 D HA -0.075 4.566 4.640 0.000 0.000 0.204 602 D C 1.952 178.237 176.300 -0.025 0.000 0.964 602 D CA 0.660 54.610 54.000 -0.083 0.000 0.846 602 D CB 0.057 40.774 40.800 -0.139 0.000 0.962 602 D HN 0.002 nan 8.370 nan 0.000 0.490 603 V N 1.557 121.464 119.914 -0.012 0.000 2.295 603 V HA -0.193 3.927 4.120 0.000 0.000 0.246 603 V C 2.512 178.747 176.094 0.235 0.000 1.049 603 V CA 1.305 63.662 62.300 0.095 0.000 1.024 603 V CB -0.380 31.541 31.823 0.163 0.000 0.648 603 V HN 0.118 nan 8.190 nan 0.000 0.447 604 K N -0.048 120.505 120.400 0.255 0.000 2.063 604 K HA -0.185 4.135 4.320 0.000 0.000 0.208 604 K C 2.164 178.900 176.600 0.225 0.000 1.048 604 K CA 2.076 58.542 56.287 0.299 0.000 0.928 604 K CB -0.363 32.316 32.500 0.298 0.000 0.713 604 K HN 0.471 nan 8.250 nan 0.000 0.442 605 M N 0.197 119.874 119.600 0.129 0.000 2.200 605 M HA -0.154 4.326 4.480 0.000 0.000 0.265 605 M C 2.314 178.650 176.300 0.060 0.000 1.066 605 M CA 1.381 56.727 55.300 0.077 0.000 1.127 605 M CB -0.122 32.495 32.600 0.028 0.000 1.379 605 M HN 0.037 nan 8.290 nan 0.000 0.420 606 R N -0.177 120.359 120.500 0.060 0.000 2.090 606 R HA -0.043 4.297 4.340 0.000 0.000 0.228 606 R C 1.412 177.729 176.300 0.027 0.000 1.110 606 R CA 1.594 57.714 56.100 0.033 0.000 0.973 606 R CB -0.015 30.300 30.300 0.025 0.000 0.869 606 R HN 0.456 nan 8.270 nan 0.000 0.440 607 A N -1.457 121.408 122.820 0.075 0.000 2.456 607 A HA 0.270 4.590 4.320 0.000 0.000 0.237 607 A C 0.254 177.601 177.584 -0.395 0.000 1.217 607 A CA -0.362 51.618 52.037 -0.094 0.000 0.962 607 A CB 0.633 19.614 19.000 -0.031 0.000 1.079 607 A HN 0.293 nan 8.150 nan 0.000 0.536 608 F N -0.809 119.174 119.950 0.055 0.000 2.811 608 F HA 0.190 4.717 4.527 0.001 0.000 0.342 608 F C 1.005 176.811 175.800 0.011 0.000 1.203 608 F CA -0.508 57.510 58.000 0.029 0.000 1.173 608 F CB 0.596 39.626 39.000 0.050 0.000 1.094 608 F HN 0.154 nan 8.300 nan 0.000 0.510 609 D N 1.323 121.791 120.400 0.113 0.000 2.265 609 D HA -0.184 4.456 4.640 0.000 0.000 0.208 609 D C 1.491 177.822 176.300 0.053 0.000 0.977 609 D CA 1.676 55.724 54.000 0.080 0.000 0.871 609 D CB 0.119 40.945 40.800 0.044 0.000 0.925 609 D HN 0.325 nan 8.370 nan 0.000 0.485 610 N N -0.727 117.993 118.700 0.033 0.000 2.197 610 N HA 0.160 4.900 4.740 0.000 0.000 0.228 610 N C -0.605 174.910 175.510 0.007 0.000 1.212 610 N CA -0.172 52.889 53.050 0.019 0.000 0.883 610 N CB 0.150 38.641 38.487 0.007 0.000 1.107 610 N HN 0.035 nan 8.380 nan 0.000 0.519 611 A N 0.502 123.324 122.820 0.003 0.000 2.880 611 A HA 0.360 4.681 4.320 0.000 0.000 0.328 611 A C 0.039 177.518 177.584 -0.175 0.000 1.440 611 A CA -0.537 51.428 52.037 -0.120 0.000 1.068 611 A CB -0.177 18.794 19.000 -0.049 0.000 1.163 611 A HN 0.034 nan 8.150 nan 0.000 0.510 612 D N 0.664 121.018 120.400 -0.076 0.000 2.228 612 D HA -0.205 4.435 4.640 0.000 0.000 0.203 612 D C 1.777 178.065 176.300 -0.020 0.000 0.988 612 D CA 2.068 56.059 54.000 -0.016 0.000 0.864 612 D CB -0.082 40.742 40.800 0.041 0.000 0.928 612 D HN 0.835 nan 8.370 nan 0.000 0.469 613 H N -0.852 118.216 119.070 -0.003 0.000 2.529 613 H HA 0.123 4.679 4.556 0.000 0.000 0.277 613 H C 0.115 175.401 175.328 -0.069 0.000 0.999 613 H CA 0.407 56.430 56.048 -0.042 0.000 1.256 613 H CB 0.091 29.816 29.762 -0.062 0.000 1.402 613 H HN -0.071 nan 8.280 nan 0.000 0.566 614 R N 2.675 123.027 120.500 -0.247 0.000 2.215 614 R HA 0.210 4.550 4.340 0.000 0.000 0.337 614 R C 0.117 176.347 176.300 -0.117 0.000 1.010 614 R CA -0.184 55.800 56.100 -0.193 0.000 0.871 614 R CB 0.883 30.989 30.300 -0.323 0.000 1.134 614 R HN 0.390 nan 8.270 nan 0.000 0.477 615 T N -1.181 113.301 114.554 -0.120 0.000 2.927 615 T HA 0.203 4.553 4.350 0.000 0.000 0.281 615 T C 1.518 176.124 174.700 -0.157 0.000 0.998 615 T CA -0.707 61.300 62.100 -0.156 0.000 1.019 615 T CB 0.634 69.325 68.868 -0.295 0.000 1.061 615 T HN 0.595 nan 8.240 nan 0.000 0.518 616 Y N 0.716 121.025 120.300 0.014 0.000 2.365 616 Y HA 0.014 4.564 4.550 0.000 0.000 0.287 616 Y C 1.882 177.760 175.900 -0.037 0.000 1.162 616 Y CA 0.691 58.824 58.100 0.054 0.000 1.260 616 Y CB -1.445 37.103 38.460 0.147 0.000 0.976 616 Y HN 0.314 nan 8.280 nan 0.000 0.548 617 V N 1.056 120.768 119.914 -0.336 0.000 2.548 617 V HA -0.207 3.914 4.120 0.000 0.000 0.249 617 V C 1.894 177.844 176.094 -0.240 0.000 1.055 617 V CA 1.966 64.117 62.300 -0.249 0.000 1.065 617 V CB -0.496 31.169 31.823 -0.263 0.000 0.681 617 V HN 0.403 nan 8.190 nan 0.000 0.462 618 D N 0.235 120.521 120.400 -0.190 0.000 2.178 618 D HA -0.068 4.572 4.640 0.000 0.000 0.202 618 D C 2.141 178.350 176.300 -0.152 0.000 0.974 618 D CA 1.063 55.002 54.000 -0.101 0.000 0.841 618 D CB 0.016 40.813 40.800 -0.005 0.000 0.953 618 D HN 0.355 nan 8.370 nan 0.000 0.478 619 L N 0.767 121.853 121.223 -0.227 0.000 2.109 619 L HA -0.090 4.250 4.340 0.000 0.000 0.207 619 L C 2.529 178.997 176.870 -0.670 0.000 1.086 619 L CA 0.761 55.410 54.840 -0.320 0.000 0.760 619 L CB -0.477 41.500 42.059 -0.136 0.000 0.910 619 L HN -0.059 nan 8.230 nan 0.000 0.437 620 K N 0.714 120.526 120.400 -0.981 0.000 2.057 620 K HA -0.216 4.105 4.320 0.000 0.000 0.207 620 K C 1.494 177.689 176.600 -0.675 0.000 1.049 620 K CA 1.877 57.233 56.287 -1.552 0.000 0.931 620 K CB -0.169 31.576 32.500 -1.258 0.000 0.714 620 K HN 0.276 nan 8.250 nan 0.000 0.440 621 D N 0.774 120.922 120.400 -0.419 0.000 2.144 621 D HA -0.147 4.493 4.640 0.000 0.000 0.200 621 D C 1.855 178.010 176.300 -0.242 0.000 0.978 621 D CA 1.052 54.903 54.000 -0.247 0.000 0.833 621 D CB -0.040 40.660 40.800 -0.167 0.000 0.961 621 D HN 0.132 nan 8.370 nan 0.000 0.470 622 K N 0.449 120.644 120.400 -0.342 0.000 2.283 622 K HA -0.109 4.211 4.320 0.000 0.000 0.202 622 K C 1.791 178.242 176.600 -0.249 0.000 1.048 622 K CA 0.590 56.600 56.287 -0.461 0.000 0.948 622 K CB -0.473 31.394 32.500 -1.055 0.000 0.742 622 K HN 0.280 nan 8.250 nan 0.000 0.458 623 W N 1.305 122.398 121.300 -0.346 0.000 2.476 623 W HA -0.092 4.569 4.660 0.000 0.000 0.281 623 W C 1.513 177.983 176.519 -0.082 0.000 1.230 623 W CA 1.133 58.387 57.345 -0.152 0.000 1.287 623 W CB 0.103 29.511 29.460 -0.087 0.000 1.108 623 W HN 0.126 nan 8.180 nan 0.000 0.567 624 K N 0.289 120.661 120.400 -0.047 0.000 2.057 624 K HA -0.194 4.126 4.320 0.000 0.000 0.206 624 K C 2.161 178.683 176.600 -0.130 0.000 1.050 624 K CA 2.094 58.340 56.287 -0.068 0.000 0.935 624 K CB -0.465 32.003 32.500 -0.052 0.000 0.715 624 K HN 0.111 nan 8.250 nan 0.000 0.439 625 T N -0.329 114.134 114.554 -0.151 0.000 2.896 625 T HA -0.044 4.306 4.350 0.000 0.000 0.263 625 T C 2.076 176.697 174.700 -0.132 0.000 1.050 625 T CA 0.657 62.688 62.100 -0.115 0.000 1.140 625 T CB -0.190 68.611 68.868 -0.111 0.000 0.877 625 T HN 0.203 nan 8.240 nan 0.000 0.457 626 L N 0.799 121.878 121.223 -0.239 0.000 2.083 626 L HA -0.045 4.295 4.340 0.000 0.000 0.209 626 L C 2.920 179.584 176.870 -0.344 0.000 1.083 626 L CA 1.006 55.672 54.840 -0.290 0.000 0.752 626 L CB -0.449 41.383 42.059 -0.378 0.000 0.899 626 L HN 0.214 nan 8.230 nan 0.000 0.433 627 V N -1.074 118.579 119.914 -0.435 0.000 2.427 627 V HA -0.329 3.791 4.120 0.000 0.000 0.248 627 V C 2.419 178.372 176.094 -0.236 0.000 1.051 627 V CA 1.814 63.860 62.300 -0.423 0.000 1.048 627 V CB -0.779 30.772 31.823 -0.454 0.000 0.666 627 V HN 0.538 nan 8.190 nan 0.000 0.456 628 H N 0.282 119.212 119.070 -0.233 0.000 2.326 628 H HA -0.144 4.413 4.556 0.000 0.000 0.301 628 H C 2.408 177.652 175.328 -0.139 0.000 1.081 628 H CA 1.954 57.907 56.048 -0.158 0.000 1.334 628 H CB 0.069 29.760 29.762 -0.119 0.000 1.385 628 H HN 0.399 nan 8.280 nan 0.000 0.504 629 T N 0.694 115.185 114.554 -0.104 0.000 2.699 629 T HA -0.169 4.181 4.350 0.000 0.000 0.268 629 T C 2.024 176.624 174.700 -0.167 0.000 1.036 629 T CA 1.317 63.340 62.100 -0.129 0.000 1.147 629 T CB -0.465 68.348 68.868 -0.091 0.000 0.862 629 T HN 0.475 nan 8.240 nan 0.000 0.446 630 A N 0.680 123.391 122.820 -0.181 0.000 2.167 630 A HA 0.105 4.425 4.320 0.000 0.000 0.214 630 A C 2.318 179.801 177.584 -0.168 0.000 1.151 630 A CA 0.978 52.918 52.037 -0.161 0.000 0.735 630 A CB -0.225 18.674 19.000 -0.169 0.000 0.802 630 A HN 0.422 nan 8.150 nan 0.000 0.467 631 S N -0.522 115.044 115.700 -0.223 0.000 2.535 631 S HA 0.280 4.750 4.470 0.000 0.000 0.214 631 S C 0.708 175.170 174.600 -0.229 0.000 0.980 631 S CA 0.056 58.127 58.200 -0.215 0.000 0.907 631 S CB -0.383 62.681 63.200 -0.227 0.000 0.790 631 S HN 0.687 nan 8.310 nan 0.000 0.510 632 I N -1.294 119.121 120.570 -0.258 0.000 2.947 632 I HA 0.862 5.032 4.170 0.000 0.000 0.314 632 I C -0.066 175.975 176.117 -0.127 0.000 1.028 632 I CA -1.605 59.570 61.300 -0.209 0.000 1.077 632 I CB 1.159 39.006 38.000 -0.255 0.000 1.274 632 I HN -0.066 nan 8.210 nan 0.000 0.485 633 A N 3.360 126.125 122.820 -0.091 0.000 2.407 633 A HA 0.417 4.738 4.320 0.000 0.000 0.248 633 A C -1.726 175.825 177.584 -0.055 0.000 1.082 633 A CA -1.146 50.854 52.037 -0.062 0.000 0.785 633 A CB -0.395 18.577 19.000 -0.046 0.000 1.020 633 A HN 0.733 nan 8.150 nan 0.000 0.489 634 P HA -0.185 nan 4.420 nan 0.000 0.216 634 P C 0.821 178.106 177.300 -0.026 0.000 1.150 634 P CA 1.423 64.503 63.100 -0.033 0.000 0.843 634 P CB 0.120 31.805 31.700 -0.025 0.000 0.787 635 Q N -0.646 119.140 119.800 -0.023 0.000 2.541 635 Q HA -0.124 4.216 4.340 0.000 0.000 0.215 635 Q C 1.586 177.576 176.000 -0.016 0.000 0.977 635 Q CA 0.904 56.697 55.803 -0.017 0.000 0.934 635 Q CB -0.781 27.949 28.738 -0.015 0.000 0.988 635 Q HN 0.557 nan 8.270 nan 0.000 0.521 636 Q N -1.228 118.559 119.800 -0.022 0.000 2.171 636 Q HA 0.260 4.600 4.340 0.000 0.000 0.218 636 Q C -0.029 175.963 176.000 -0.013 0.000 0.822 636 Q CA -0.239 55.554 55.803 -0.017 0.000 0.987 636 Q CB 0.671 29.396 28.738 -0.021 0.000 1.144 636 Q HN 0.071 nan 8.270 nan 0.000 0.494 637 R N 0.935 121.425 120.500 -0.017 0.000 2.560 637 R HA 0.490 4.830 4.340 0.000 0.000 0.270 637 R C -0.390 175.910 176.300 -0.000 0.000 1.074 637 R CA -0.226 55.867 56.100 -0.012 0.000 1.140 637 R CB 0.993 31.281 30.300 -0.020 0.000 1.073 637 R HN 0.045 nan 8.270 nan 0.000 0.527 638 R N -0.531 119.973 120.500 0.007 0.000 2.854 638 R HA 0.488 4.829 4.340 0.000 0.000 0.271 638 R C -0.438 175.872 176.300 0.018 0.000 0.994 638 R CA 0.179 56.286 56.100 0.012 0.000 0.945 638 R CB 2.178 32.486 30.300 0.015 0.000 1.194 638 R HN 0.849 nan 8.270 nan 0.000 0.476 639 G N 1.396 110.207 108.800 0.019 0.000 2.750 639 G HA2 -0.260 3.700 3.960 0.000 0.000 0.228 639 G HA3 -0.260 3.700 3.960 0.000 0.000 0.228 639 G C -1.150 173.766 174.900 0.026 0.000 1.367 639 G CA -0.661 44.454 45.100 0.025 0.000 0.871 639 G HN 0.522 nan 8.290 nan 0.000 0.560 640 E N 1.098 121.318 120.200 0.033 0.000 2.529 640 E HA 0.407 4.757 4.350 0.000 0.000 0.259 640 E C -1.982 174.637 176.600 0.032 0.000 0.966 640 E CA -0.338 56.082 56.400 0.033 0.000 0.937 640 E CB -0.056 29.670 29.700 0.043 0.000 0.923 640 E HN 0.486 nan 8.360 nan 0.000 0.468 641 P HA 0.017 nan 4.420 nan 0.000 0.271 641 P C -0.857 176.456 177.300 0.023 0.000 1.226 641 P CA -0.177 62.933 63.100 0.017 0.000 0.765 641 P CB 0.574 32.281 31.700 0.012 0.000 0.835 642 V N 7.366 127.291 119.914 0.018 0.000 2.508 642 V HA 0.137 4.257 4.120 0.000 0.000 0.281 642 V C -1.780 174.323 176.094 0.015 0.000 1.041 642 V CA -1.400 60.913 62.300 0.022 0.000 1.016 642 V CB 0.406 32.234 31.823 0.008 0.000 0.984 642 V HN 0.564 nan 8.190 nan 0.000 0.478 643 P HA 0.018 nan 4.420 nan 0.000 0.264 643 P C 0.557 177.863 177.300 0.010 0.000 1.183 643 P CA 0.065 63.176 63.100 0.018 0.000 0.763 643 P CB 0.507 32.223 31.700 0.027 0.000 0.807 644 Q N 2.992 122.794 119.800 0.004 0.000 2.197 644 Q HA -0.254 4.086 4.340 0.000 0.000 0.207 644 Q C 1.124 177.125 176.000 0.002 0.000 0.984 644 Q CA 1.994 57.795 55.803 -0.004 0.000 0.869 644 Q CB -0.677 28.059 28.738 -0.005 0.000 0.906 644 Q HN 0.440 nan 8.270 nan 0.000 0.426 645 D N -0.421 119.986 120.400 0.011 0.000 2.133 645 D HA -0.191 4.449 4.640 0.000 0.000 0.195 645 D C 1.855 178.170 176.300 0.025 0.000 0.997 645 D CA 1.492 55.503 54.000 0.018 0.000 0.840 645 D CB -0.092 40.722 40.800 0.024 0.000 0.947 645 D HN 0.359 nan 8.370 nan 0.000 0.452 646 L N 0.443 121.683 121.223 0.029 0.000 2.044 646 L HA -0.083 4.257 4.340 0.000 0.000 0.205 646 L C 2.720 179.599 176.870 0.016 0.000 1.075 646 L CA 0.433 55.298 54.840 0.041 0.000 0.747 646 L CB -0.411 41.680 42.059 0.052 0.000 0.903 646 L HN -0.008 nan 8.230 nan 0.000 0.435 647 L N -0.214 121.002 121.223 -0.013 0.000 2.043 647 L HA -0.276 4.064 4.340 0.000 0.000 0.212 647 L C 2.214 179.061 176.870 -0.038 0.000 1.075 647 L CA 1.223 56.032 54.840 -0.052 0.000 0.752 647 L CB -0.778 41.248 42.059 -0.056 0.000 0.891 647 L HN 0.302 nan 8.230 nan 0.000 0.432 648 D N 0.127 120.521 120.400 -0.010 0.000 2.123 648 D HA -0.164 4.476 4.640 0.000 0.000 0.196 648 D C 2.350 178.668 176.300 0.030 0.000 0.992 648 D CA 1.274 55.277 54.000 0.004 0.000 0.833 648 D CB -0.102 40.704 40.800 0.010 0.000 0.954 648 D HN 0.239 nan 8.370 nan 0.000 0.455 649 R N -0.105 120.425 120.500 0.050 0.000 2.193 649 R HA 0.033 4.373 4.340 0.000 0.000 0.213 649 R C 2.208 178.603 176.300 0.160 0.000 1.055 649 R CA 0.117 56.273 56.100 0.095 0.000 0.995 649 R CB 0.038 30.398 30.300 0.099 0.000 0.893 649 R HN 0.074 nan 8.270 nan 0.000 0.459 650 V N 1.129 121.092 119.914 0.082 0.000 2.307 650 V HA -0.194 3.926 4.120 0.000 0.000 0.245 650 V C 2.086 178.215 176.094 0.059 0.000 1.045 650 V CA 1.589 63.882 62.300 -0.013 0.000 1.024 650 V CB -0.283 31.355 31.823 -0.309 0.000 0.651 650 V HN 0.290 nan 8.190 nan 0.000 0.449 651 L N -0.059 121.176 121.223 0.019 0.000 2.217 651 L HA -0.040 4.300 4.340 0.000 0.000 0.211 651 L C 2.551 179.526 176.870 0.175 0.000 1.107 651 L CA 1.196 56.071 54.840 0.059 0.000 0.783 651 L CB -0.645 41.406 42.059 -0.013 0.000 0.919 651 L HN 0.353 nan 8.230 nan 0.000 0.442 652 A N -0.134 122.782 122.820 0.159 0.000 1.975 652 A HA 0.110 4.430 4.320 0.000 0.000 0.215 652 A C 2.434 180.149 177.584 0.218 0.000 1.170 652 A CA 1.154 53.281 52.037 0.151 0.000 0.656 652 A CB -0.312 18.739 19.000 0.085 0.000 0.821 652 A HN 0.325 nan 8.150 nan 0.000 0.449 653 A N -1.590 121.427 122.820 0.328 0.000 2.072 653 A HA -0.050 4.270 4.320 0.000 0.000 0.216 653 A C 2.008 179.993 177.584 0.668 0.000 1.156 653 A CA 1.274 53.598 52.037 0.477 0.000 0.701 653 A CB -0.739 18.622 19.000 0.603 0.000 0.816 653 A HN 0.705 nan 8.150 nan 0.000 0.458 654 H N -0.010 119.368 119.070 0.513 0.000 2.403 654 H HA 0.104 4.661 4.556 0.000 0.000 0.298 654 H C 2.048 177.564 175.328 0.313 0.000 1.059 654 H CA 1.382 57.720 56.048 0.484 0.000 1.363 654 H CB 0.013 29.958 29.762 0.305 0.000 1.410 654 H HN 0.392 nan 8.280 nan 0.000 0.528 655 A N 0.102 123.104 122.820 0.304 0.000 1.970 655 A HA -0.140 4.180 4.320 0.000 0.000 0.216 655 A C 2.233 179.861 177.584 0.073 0.000 1.170 655 A CA 0.876 53.012 52.037 0.164 0.000 0.645 655 A CB -0.958 18.142 19.000 0.167 0.000 0.816 655 A HN 0.565 nan 8.150 nan 0.000 0.447 656 Y N -1.256 119.013 120.300 -0.050 0.000 2.184 656 Y HA -0.119 4.431 4.550 0.001 0.000 0.290 656 Y C 1.163 176.858 175.900 -0.343 0.000 1.129 656 Y CA 1.363 59.309 58.100 -0.256 0.000 1.144 656 Y CB -0.160 38.050 38.460 -0.418 0.000 0.995 656 Y HN 0.391 nan 8.280 nan 0.000 0.513 657 W N 0.521 121.885 121.300 0.107 0.000 3.221 657 W HA 0.311 4.971 4.660 0.000 0.000 0.436 657 W C 0.502 176.973 176.519 -0.079 0.000 0.913 657 W CA -0.123 57.217 57.345 -0.008 0.000 2.004 657 W CB 0.160 29.646 29.460 0.044 0.000 1.007 657 W HN -0.167 nan 8.180 nan 0.000 0.838 658 S N 2.281 117.996 115.700 0.026 0.000 2.468 658 S HA 0.213 4.683 4.470 0.000 0.000 0.190 658 S C -0.071 174.510 174.600 -0.032 0.000 1.445 658 S CA -0.164 58.021 58.200 -0.025 0.000 1.084 658 S CB -0.487 62.638 63.200 -0.126 0.000 1.175 658 S HN 0.294 nan 8.310 nan 0.000 0.484 659 Q N 0.000 119.802 119.800 0.003 0.000 2.315 659 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 659 Q CA 0.000 55.797 55.803 -0.010 0.000 1.022 659 Q CB 0.000 28.729 28.738 -0.016 0.000 1.108 659 Q HN 0.000 nan 8.270 nan 0.000 0.481