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 2irf_1_J DATA FIRST_RESID 605 DATA SEQUENCE RMRMRPWLEE QINSNTIPGL KWLNKEKKIF QIPWMHAARH GWDVEKDAPL DATA SEQUENCE FRNWAIHTGK HQPGIDKPDP KTWKANFRCA MNSLPDIEEV KDRSIKKGNN DATA SEQUENCE AFRVYRMLP 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 605 R HA 0.000 nan 4.340 nan 0.000 0.208 605 R C 0.000 176.371 176.300 0.119 0.000 0.893 605 R CA 0.000 56.093 56.100 -0.012 0.000 0.921 605 R CB 0.000 30.224 30.300 -0.127 0.000 0.687 606 M N 4.275 124.028 119.600 0.256 0.000 2.246 606 M HA 0.210 4.690 4.480 -0.000 0.000 0.350 606 M C -0.057 176.454 176.300 0.352 0.000 1.406 606 M CA 0.177 55.656 55.300 0.298 0.000 1.089 606 M CB 0.384 33.192 32.600 0.347 0.000 1.782 606 M HN 0.527 nan 8.290 nan 0.000 0.457 607 R N 3.164 123.818 120.500 0.257 0.000 2.861 607 R HA -0.014 4.326 4.340 -0.000 0.000 0.268 607 R C 1.057 177.550 176.300 0.323 0.000 1.027 607 R CA 0.390 56.645 56.100 0.258 0.000 1.163 607 R CB 0.168 30.567 30.300 0.164 0.000 1.060 607 R HN 0.874 nan 8.270 nan 0.000 0.483 608 M N 1.110 120.867 119.600 0.261 0.000 2.159 608 M HA -0.194 4.286 4.480 -0.000 0.000 0.263 608 M C 2.019 178.383 176.300 0.106 0.000 1.063 608 M CA 1.799 57.124 55.300 0.042 0.000 1.110 608 M CB -0.024 32.320 32.600 -0.427 0.000 1.374 608 M HN 0.523 nan 8.290 nan 0.000 0.411 609 R N 0.372 120.921 120.500 0.081 0.000 2.061 609 R HA -0.091 4.249 4.340 -0.000 0.000 0.230 609 R C -0.889 175.466 176.300 0.092 0.000 1.140 609 R CA 1.794 57.935 56.100 0.068 0.000 0.940 609 R CB -1.480 28.858 30.300 0.065 0.000 0.839 609 R HN 0.280 nan 8.270 nan 0.000 0.429 610 P HA -0.184 nan 4.420 nan 0.000 0.218 610 P C 0.921 178.289 177.300 0.114 0.000 1.149 610 P CA 1.077 64.241 63.100 0.106 0.000 0.817 610 P CB -0.394 31.376 31.700 0.117 0.000 0.785 611 W N 0.853 122.150 121.300 -0.005 0.000 2.358 611 W HA -0.093 4.567 4.660 0.000 0.000 0.303 611 W C 2.246 178.730 176.519 -0.058 0.000 1.208 611 W CA 1.018 58.342 57.345 -0.036 0.000 1.274 611 W CB -0.919 28.525 29.460 -0.027 0.000 1.138 611 W HN -0.235 nan 8.180 nan 0.000 0.515 612 L N 0.576 121.825 121.223 0.042 0.000 2.056 612 L HA -0.197 4.143 4.340 -0.000 0.000 0.207 612 L C 2.496 179.129 176.870 -0.395 0.000 1.078 612 L CA 1.813 56.511 54.840 -0.236 0.000 0.749 612 L CB -0.592 41.422 42.059 -0.075 0.000 0.901 612 L HN 0.052 nan 8.230 nan 0.000 0.433 613 E N -0.412 119.648 120.200 -0.234 0.000 2.085 613 E HA -0.314 4.036 4.350 -0.000 0.000 0.194 613 E C 1.940 178.446 176.600 -0.157 0.000 0.994 613 E CA 1.422 57.736 56.400 -0.143 0.000 0.801 613 E CB -0.039 29.684 29.700 0.040 0.000 0.743 613 E HN 0.490 nan 8.360 nan 0.000 0.453 614 E N 0.506 120.585 120.200 -0.202 0.000 2.110 614 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 614 E C 2.162 178.569 176.600 -0.321 0.000 0.988 614 E CA 0.797 57.069 56.400 -0.213 0.000 0.804 614 E CB 0.235 29.810 29.700 -0.208 0.000 0.745 614 E HN 0.139 nan 8.360 nan 0.000 0.458 615 Q N 0.158 119.643 119.800 -0.526 0.000 2.079 615 Q HA -0.139 4.201 4.340 -0.000 0.000 0.200 615 Q C 2.346 178.108 176.000 -0.396 0.000 0.974 615 Q CA 1.095 56.567 55.803 -0.552 0.000 0.840 615 Q CB -0.129 28.122 28.738 -0.812 0.000 0.898 615 Q HN 0.463 nan 8.270 nan 0.000 0.430 616 I N 1.288 121.596 120.570 -0.435 0.000 2.163 616 I HA -0.254 3.916 4.170 -0.000 0.000 0.240 616 I C 1.731 177.702 176.117 -0.244 0.000 1.081 616 I CA 0.908 61.928 61.300 -0.467 0.000 1.353 616 I CB -0.414 37.035 38.000 -0.918 0.000 1.054 616 I HN 0.132 nan 8.210 nan 0.000 0.407 617 N N 0.831 119.473 118.700 -0.097 0.000 2.364 617 N HA -0.134 4.606 4.740 -0.000 0.000 0.183 617 N C 1.981 177.474 175.510 -0.029 0.000 1.022 617 N CA 1.632 54.707 53.050 0.041 0.000 0.883 617 N CB -0.373 38.166 38.487 0.087 0.000 0.965 617 N HN 0.422 nan 8.380 nan 0.000 0.438 618 S N 0.570 116.212 115.700 -0.098 0.000 2.447 618 S HA -0.067 4.403 4.470 -0.000 0.000 0.233 618 S C 0.627 175.178 174.600 -0.082 0.000 1.006 618 S CA 0.164 58.307 58.200 -0.094 0.000 0.957 618 S CB -0.188 62.930 63.200 -0.135 0.000 0.773 618 S HN 0.182 nan 8.310 nan 0.000 0.507 619 N N 1.367 120.011 118.700 -0.092 0.000 2.727 619 N HA -0.135 4.605 4.740 -0.000 0.000 0.249 619 N C 0.621 176.081 175.510 -0.083 0.000 1.048 619 N CA 1.327 54.330 53.050 -0.078 0.000 0.714 619 N CB -1.856 36.606 38.487 -0.041 0.000 0.959 619 N HN 0.913 nan 8.380 nan 0.000 0.544 620 T N -4.084 110.405 114.554 -0.109 0.000 3.000 620 T HA 0.229 4.579 4.350 -0.000 0.000 0.248 620 T C 0.860 175.490 174.700 -0.116 0.000 1.034 620 T CA -0.068 61.971 62.100 -0.102 0.000 1.060 620 T CB 0.662 69.468 68.868 -0.104 0.000 0.983 620 T HN 0.101 nan 8.240 nan 0.000 0.482 621 I N 3.637 124.120 120.570 -0.144 0.000 2.352 621 I HA 0.391 4.561 4.170 -0.000 0.000 0.290 621 I C -2.660 173.377 176.117 -0.133 0.000 1.036 621 I CA -3.328 57.877 61.300 -0.158 0.000 1.336 621 I CB 0.477 38.355 38.000 -0.204 0.000 1.407 621 I HN -0.012 nan 8.210 nan 0.000 0.497 622 P HA 0.198 nan 4.420 nan 0.000 0.266 622 P C 0.938 178.188 177.300 -0.084 0.000 1.215 622 P CA 0.544 63.588 63.100 -0.094 0.000 0.763 622 P CB 0.629 32.272 31.700 -0.096 0.000 0.806 623 G N 2.535 111.295 108.800 -0.066 0.000 2.234 623 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.260 623 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.260 623 G C -0.072 174.795 174.900 -0.054 0.000 0.987 623 G CA -0.174 44.896 45.100 -0.051 0.000 0.625 623 G HN 0.577 nan 8.290 nan 0.000 0.532 624 L N 1.897 123.073 121.223 -0.080 0.000 2.325 624 L HA 0.685 5.025 4.340 -0.000 0.000 0.284 624 L C 0.388 177.178 176.870 -0.134 0.000 1.089 624 L CA 0.235 55.021 54.840 -0.089 0.000 0.836 624 L CB 0.124 42.095 42.059 -0.146 0.000 1.184 624 L HN 0.566 nan 8.230 nan 0.000 0.444 625 K N 2.744 123.073 120.400 -0.117 0.000 2.578 625 K HA 0.413 4.733 4.320 -0.000 0.000 0.287 625 K C -1.676 174.874 176.600 -0.084 0.000 1.010 625 K CA -0.993 55.209 56.287 -0.142 0.000 0.889 625 K CB 0.464 32.943 32.500 -0.036 0.000 1.514 625 K HN 0.307 nan 8.250 nan 0.000 0.424 626 W N 1.596 122.944 121.300 0.080 0.000 2.261 626 W HA 0.341 5.001 4.660 -0.000 0.000 0.323 626 W C 0.830 177.394 176.519 0.074 0.000 1.243 626 W CA -0.698 56.718 57.345 0.118 0.000 1.210 626 W CB 0.708 30.206 29.460 0.065 0.000 1.149 626 W HN 0.381 nan 8.180 nan 0.000 0.562 627 L N 2.019 123.445 121.223 0.339 0.000 2.590 627 L HA 0.174 4.514 4.340 -0.000 0.000 0.227 627 L C 0.471 177.441 176.870 0.167 0.000 1.099 627 L CA 0.521 55.467 54.840 0.178 0.000 0.872 627 L CB -0.046 42.082 42.059 0.116 0.000 1.088 627 L HN 0.606 nan 8.230 nan 0.000 0.479 628 N N 0.222 119.059 118.700 0.228 0.000 3.357 628 N HA -0.015 4.725 4.740 -0.000 0.000 0.206 628 N C 0.342 175.897 175.510 0.075 0.000 1.458 628 N CA -0.034 53.089 53.050 0.121 0.000 0.776 628 N CB 0.691 39.235 38.487 0.094 0.000 1.626 628 N HN -0.092 nan 8.380 nan 0.000 0.644 629 K N 1.055 121.409 120.400 -0.077 0.000 2.281 629 K HA -0.183 4.137 4.320 -0.000 0.000 0.203 629 K C 1.473 177.811 176.600 -0.437 0.000 1.046 629 K CA 1.456 57.418 56.287 -0.541 0.000 0.938 629 K CB 0.286 32.369 32.500 -0.694 0.000 0.737 629 K HN 0.431 nan 8.250 nan 0.000 0.458 630 E N 1.061 121.139 120.200 -0.204 0.000 2.028 630 E HA -0.145 4.205 4.350 -0.000 0.000 0.190 630 E C 1.275 177.817 176.600 -0.097 0.000 0.984 630 E CA 1.538 57.853 56.400 -0.143 0.000 0.800 630 E CB 0.060 29.713 29.700 -0.079 0.000 0.758 630 E HN -0.023 nan 8.360 nan 0.000 0.448 631 K N 0.417 120.796 120.400 -0.034 0.000 2.444 631 K HA 0.156 4.476 4.320 -0.000 0.000 0.193 631 K C -0.429 176.220 176.600 0.083 0.000 1.024 631 K CA 0.171 56.472 56.287 0.023 0.000 1.077 631 K CB 0.072 32.601 32.500 0.048 0.000 0.833 631 K HN 0.115 nan 8.250 nan 0.000 0.517 632 K N 0.418 120.846 120.400 0.046 0.000 3.096 632 K HA -0.198 4.122 4.320 -0.000 0.000 0.266 632 K C -0.808 176.169 176.600 0.629 0.000 1.043 632 K CA 0.522 56.950 56.287 0.234 0.000 0.758 632 K CB -1.766 30.860 32.500 0.210 0.000 1.260 632 K HN 0.227 nan 8.250 nan 0.000 0.481 633 I N 1.581 122.465 120.570 0.523 0.000 2.353 633 I HA 0.455 4.625 4.170 -0.000 0.000 0.293 633 I C 0.331 176.826 176.117 0.629 0.000 0.992 633 I CA -0.839 60.734 61.300 0.454 0.000 1.268 633 I CB 0.514 38.649 38.000 0.226 0.000 1.387 633 I HN 0.047 nan 8.210 nan 0.000 0.478 634 F N 3.500 123.596 119.950 0.244 0.000 2.685 634 F HA 0.655 5.182 4.527 -0.000 0.000 0.315 634 F C -1.167 174.696 175.800 0.106 0.000 1.126 634 F CA -1.112 56.944 58.000 0.093 0.000 0.950 634 F CB 1.277 40.138 39.000 -0.232 0.000 1.360 634 F HN 0.495 nan 8.300 nan 0.000 0.469 635 Q N 1.566 121.429 119.800 0.106 0.000 2.365 635 Q HA 0.778 5.118 4.340 -0.000 0.000 0.269 635 Q C -1.815 174.319 176.000 0.223 0.000 1.061 635 Q CA -0.881 54.975 55.803 0.088 0.000 0.816 635 Q CB 3.021 31.726 28.738 -0.055 0.000 1.325 635 Q HN 0.817 nan 8.270 nan 0.000 0.446 636 I N 2.594 123.381 120.570 0.362 0.000 2.406 636 I HA 0.369 4.539 4.170 -0.000 0.000 0.290 636 I C -2.325 174.092 176.117 0.500 0.000 0.999 636 I CA -2.816 58.743 61.300 0.433 0.000 1.124 636 I CB 2.049 40.452 38.000 0.672 0.000 1.289 636 I HN 0.473 nan 8.210 nan 0.000 0.441 637 P HA -0.097 nan 4.420 nan 0.000 0.264 637 P C -0.624 176.947 177.300 0.452 0.000 1.193 637 P CA 0.145 63.430 63.100 0.308 0.000 0.763 637 P CB 0.298 32.054 31.700 0.094 0.000 0.810 638 W N 5.792 127.261 121.300 0.282 0.000 1.380 638 W HA 0.310 4.970 4.660 -0.000 0.000 0.298 638 W C -0.769 175.908 176.519 0.263 0.000 0.837 638 W CA -0.512 57.020 57.345 0.311 0.000 2.343 638 W CB 0.376 29.999 29.460 0.272 0.000 2.070 638 W HN 0.308 nan 8.180 nan 0.000 0.500 639 M N 2.033 121.841 119.600 0.347 0.000 2.219 639 M HA 0.051 4.531 4.480 -0.000 0.000 0.353 639 M C 0.619 177.083 176.300 0.274 0.000 1.304 639 M CA 0.542 56.041 55.300 0.333 0.000 1.115 639 M CB 0.492 33.301 32.600 0.348 0.000 1.664 639 M HN 0.021 nan 8.290 nan 0.000 0.459 640 H N 3.997 123.148 119.070 0.135 0.000 2.964 640 H HA 0.084 4.640 4.556 -0.000 0.000 0.328 640 H C 0.439 175.645 175.328 -0.204 0.000 1.030 640 H CA 0.902 56.945 56.048 -0.008 0.000 1.445 640 H CB 1.152 30.925 29.762 0.018 0.000 1.449 640 H HN 0.921 nan 8.280 nan 0.000 0.581 641 A N 4.444 126.877 122.820 -0.644 0.000 2.172 641 A HA -0.024 4.296 4.320 -0.000 0.000 0.216 641 A C 2.165 179.413 177.584 -0.560 0.000 1.154 641 A CA 1.182 52.461 52.037 -1.264 0.000 0.701 641 A CB -0.257 17.827 19.000 -1.526 0.000 0.789 641 A HN 0.755 nan 8.150 nan 0.000 0.465 642 A N -0.612 122.223 122.820 0.026 0.000 2.132 642 A HA 0.193 4.513 4.320 -0.000 0.000 0.213 642 A C 1.400 179.051 177.584 0.111 0.000 1.154 642 A CA 0.165 52.263 52.037 0.102 0.000 0.753 642 A CB -0.209 18.908 19.000 0.196 0.000 0.826 642 A HN 0.496 nan 8.150 nan 0.000 0.469 643 R N 0.784 121.379 120.500 0.158 0.000 2.590 643 R HA 0.018 4.358 4.340 -0.000 0.000 0.274 643 R C -0.154 176.269 176.300 0.206 0.000 1.061 643 R CA -0.367 55.824 56.100 0.151 0.000 1.081 643 R CB 0.072 30.469 30.300 0.162 0.000 0.984 643 R HN 0.524 nan 8.270 nan 0.000 0.448 644 H N 2.706 121.841 119.070 0.109 0.000 2.975 644 H HA 0.085 4.641 4.556 -0.000 0.000 0.303 644 H C 0.611 176.016 175.328 0.129 0.000 1.023 644 H CA 1.863 57.978 56.048 0.112 0.000 1.473 644 H CB 0.767 30.572 29.762 0.071 0.000 1.498 644 H HN 0.932 nan 8.280 nan 0.000 0.549 645 G N 4.723 113.346 108.800 -0.294 0.000 2.316 645 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.203 645 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.203 645 G C 0.122 175.015 174.900 -0.011 0.000 0.999 645 G CA -0.112 44.894 45.100 -0.156 0.000 0.649 645 G HN 0.675 nan 8.290 nan 0.000 0.489 646 W N 2.862 124.118 121.300 -0.074 0.000 2.231 646 W HA 0.537 5.197 4.660 -0.000 0.000 0.341 646 W C -0.204 176.286 176.519 -0.049 0.000 1.298 646 W CA 0.981 58.307 57.345 -0.031 0.000 1.266 646 W CB 0.579 30.041 29.460 0.004 0.000 1.172 646 W HN 0.123 nan 8.180 nan 0.000 0.568 647 D N 4.226 123.923 120.400 -1.172 0.000 2.857 647 D HA 0.022 4.662 4.640 -0.000 0.000 0.227 647 D C 0.228 175.610 176.300 -1.531 0.000 1.192 647 D CA -0.547 52.787 54.000 -1.110 0.000 0.857 647 D CB 2.719 43.209 40.800 -0.515 0.000 1.645 647 D HN 0.365 nan 8.370 nan 0.000 0.482 648 V N 3.253 122.481 119.914 -1.142 0.000 2.626 648 V HA -0.125 3.995 4.120 -0.000 0.000 0.252 648 V C 1.601 177.522 176.094 -0.288 0.000 1.067 648 V CA 1.700 63.647 62.300 -0.589 0.000 1.081 648 V CB -0.101 31.620 31.823 -0.170 0.000 0.686 648 V HN 0.468 nan 8.190 nan 0.000 0.468 649 E N -0.065 119.964 120.200 -0.285 0.000 2.190 649 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 649 E C 2.020 178.495 176.600 -0.207 0.000 0.978 649 E CA 0.960 57.252 56.400 -0.180 0.000 0.839 649 E CB -0.070 29.547 29.700 -0.138 0.000 0.787 649 E HN 0.640 nan 8.360 nan 0.000 0.473 650 K N 0.593 120.824 120.400 -0.282 0.000 2.211 650 K HA -0.036 4.284 4.320 -0.000 0.000 0.201 650 K C 0.898 177.349 176.600 -0.248 0.000 1.052 650 K CA 0.946 57.089 56.287 -0.241 0.000 0.973 650 K CB 0.436 32.799 32.500 -0.229 0.000 0.766 650 K HN -0.076 nan 8.250 nan 0.000 0.466 651 D N -0.923 119.273 120.400 -0.342 0.000 2.449 651 D HA 0.093 4.733 4.640 -0.000 0.000 0.210 651 D C 0.441 176.633 176.300 -0.179 0.000 1.094 651 D CA 0.237 54.109 54.000 -0.214 0.000 0.846 651 D CB 1.309 42.038 40.800 -0.117 0.000 1.003 651 D HN 0.208 nan 8.370 nan 0.000 0.504 652 A N 1.694 124.417 122.820 -0.163 0.000 2.589 652 A HA 0.212 4.532 4.320 -0.000 0.000 0.283 652 A C -1.189 176.318 177.584 -0.129 0.000 1.187 652 A CA -0.373 51.625 52.037 -0.065 0.000 0.957 652 A CB 0.258 19.502 19.000 0.407 0.000 1.175 652 A HN -0.036 nan 8.150 nan 0.000 0.532 653 P HA -0.149 nan 4.420 nan 0.000 0.218 653 P C 1.559 178.748 177.300 -0.185 0.000 1.149 653 P CA 0.726 63.731 63.100 -0.159 0.000 0.817 653 P CB 0.135 31.740 31.700 -0.159 0.000 0.785 654 L N -0.785 120.218 121.223 -0.367 0.000 2.056 654 L HA -0.060 4.280 4.340 -0.000 0.000 0.207 654 L C 2.359 179.148 176.870 -0.135 0.000 1.078 654 L CA 1.867 56.516 54.840 -0.319 0.000 0.749 654 L CB -1.484 40.226 42.059 -0.582 0.000 0.901 654 L HN -0.251 nan 8.230 nan 0.000 0.433 655 F N 0.112 119.952 119.950 -0.184 0.000 2.171 655 F HA -0.105 4.422 4.527 -0.000 0.000 0.300 655 F C 2.770 178.560 175.800 -0.017 0.000 1.090 655 F CA 1.429 59.392 58.000 -0.062 0.000 1.293 655 F CB -1.237 37.779 39.000 0.027 0.000 1.013 655 F HN 0.163 nan 8.300 nan 0.000 0.486 656 R N 0.728 121.218 120.500 -0.018 0.000 2.073 656 R HA -0.161 4.179 4.340 -0.000 0.000 0.234 656 R C 1.959 178.078 176.300 -0.302 0.000 1.134 656 R CA 1.675 57.414 56.100 -0.601 0.000 0.952 656 R CB -0.357 29.659 30.300 -0.472 0.000 0.850 656 R HN 0.160 nan 8.270 nan 0.000 0.433 657 N N 0.481 119.187 118.700 0.010 0.000 2.149 657 N HA -0.248 4.492 4.740 -0.000 0.000 0.188 657 N C 1.336 177.044 175.510 0.331 0.000 1.019 657 N CA 1.449 54.639 53.050 0.234 0.000 0.857 657 N CB -0.620 38.104 38.487 0.394 0.000 0.997 657 N HN 0.473 nan 8.380 nan 0.000 0.426 658 W N 1.643 123.006 121.300 0.105 0.000 2.418 658 W HA -0.038 4.622 4.660 0.000 0.000 0.292 658 W C 1.902 178.334 176.519 -0.144 0.000 1.213 658 W CA 1.288 58.493 57.345 -0.234 0.000 1.283 658 W CB -0.026 29.439 29.460 0.009 0.000 1.119 658 W HN 0.063 nan 8.180 nan 0.000 0.542 659 A N 0.955 123.670 122.820 -0.176 0.000 1.898 659 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 659 A C 1.964 179.382 177.584 -0.276 0.000 1.181 659 A CA 1.792 53.644 52.037 -0.309 0.000 0.620 659 A CB -1.006 17.614 19.000 -0.632 0.000 0.819 659 A HN 0.327 nan 8.150 nan 0.000 0.442 660 I N -1.449 118.992 120.570 -0.215 0.000 2.202 660 I HA -0.236 3.934 4.170 -0.000 0.000 0.242 660 I C 2.489 178.503 176.117 -0.171 0.000 1.091 660 I CA 1.792 63.011 61.300 -0.135 0.000 1.368 660 I CB -0.525 37.441 38.000 -0.057 0.000 1.058 660 I HN 0.551 nan 8.210 nan 0.000 0.410 661 H N 1.042 119.933 119.070 -0.298 0.000 2.456 661 H HA -0.140 4.416 4.556 -0.000 0.000 0.296 661 H C 1.895 176.893 175.328 -0.549 0.000 1.079 661 H CA 1.893 57.709 56.048 -0.388 0.000 1.322 661 H CB 0.051 29.497 29.762 -0.527 0.000 1.388 661 H HN 0.352 nan 8.280 nan 0.000 0.538 662 T N -3.885 110.260 114.554 -0.681 0.000 3.176 662 T HA 0.304 4.654 4.350 -0.000 0.000 0.263 662 T C 1.628 176.104 174.700 -0.372 0.000 1.021 662 T CA 0.223 61.931 62.100 -0.654 0.000 0.905 662 T CB -0.096 68.270 68.868 -0.836 0.000 1.057 662 T HN 0.516 nan 8.240 nan 0.000 0.558 663 G N 2.229 110.854 108.800 -0.292 0.000 2.189 663 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.267 663 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.267 663 G C 1.033 175.871 174.900 -0.103 0.000 0.975 663 G CA 0.444 45.437 45.100 -0.179 0.000 0.644 663 G HN 0.492 nan 8.290 nan 0.000 0.537 664 K N 0.395 120.739 120.400 -0.094 0.000 2.555 664 K HA 0.022 4.342 4.320 -0.000 0.000 0.193 664 K C 0.533 177.233 176.600 0.166 0.000 1.032 664 K CA 0.631 56.934 56.287 0.026 0.000 1.004 664 K CB -0.052 32.471 32.500 0.039 0.000 0.804 664 K HN 0.785 nan 8.250 nan 0.000 0.496 665 H N -0.284 118.763 119.070 -0.038 0.000 3.129 665 H HA 0.166 4.722 4.556 -0.000 0.000 0.342 665 H C -1.444 173.864 175.328 -0.034 0.000 1.092 665 H CA -0.358 55.700 56.048 0.017 0.000 1.310 665 H CB 1.185 30.933 29.762 -0.023 0.000 1.932 665 H HN -0.062 nan 8.280 nan 0.000 0.507 666 Q N 5.874 125.303 119.800 -0.618 0.000 2.363 666 Q HA 0.275 4.615 4.340 -0.000 0.000 0.265 666 Q C -2.626 172.998 176.000 -0.627 0.000 1.032 666 Q CA -2.105 53.416 55.803 -0.470 0.000 0.746 666 Q CB 2.744 31.353 28.738 -0.214 0.000 1.237 666 Q HN 0.420 nan 8.270 nan 0.000 0.475 667 P HA -0.075 nan 4.420 nan 0.000 0.262 667 P C 0.679 177.935 177.300 -0.073 0.000 1.199 667 P CA 1.161 64.155 63.100 -0.178 0.000 0.763 667 P CB 0.887 32.573 31.700 -0.024 0.000 0.790 668 G N 3.590 112.392 108.800 0.003 0.000 2.279 668 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.223 668 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.223 668 G C 0.726 175.630 174.900 0.008 0.000 1.015 668 G CA 0.052 45.160 45.100 0.013 0.000 0.621 668 G HN 0.425 nan 8.290 nan 0.000 0.506 669 I N 1.391 121.947 120.570 -0.023 0.000 2.685 669 I HA 0.230 4.400 4.170 -0.000 0.000 0.251 669 I C 0.781 176.916 176.117 0.029 0.000 1.102 669 I CA 0.634 61.928 61.300 -0.010 0.000 1.442 669 I CB -0.912 37.065 38.000 -0.038 0.000 1.194 669 I HN 0.130 nan 8.210 nan 0.000 0.448 670 D N 2.241 122.668 120.400 0.045 0.000 2.283 670 D HA 0.097 4.737 4.640 -0.000 0.000 0.248 670 D C 0.198 176.646 176.300 0.246 0.000 1.072 670 D CA -0.270 53.824 54.000 0.156 0.000 0.929 670 D CB 1.877 42.829 40.800 0.254 0.000 1.182 670 D HN -0.028 nan 8.370 nan 0.000 0.433 671 K N 2.096 122.604 120.400 0.180 0.000 2.339 671 K HA 0.215 4.535 4.320 -0.000 0.000 0.286 671 K C -2.392 174.282 176.600 0.124 0.000 1.050 671 K CA -1.353 55.013 56.287 0.132 0.000 0.956 671 K CB 0.472 33.006 32.500 0.056 0.000 0.990 671 K HN 0.026 nan 8.250 nan 0.000 0.475 672 P HA -0.084 nan 4.420 nan 0.000 0.261 672 P C -1.031 175.964 177.300 -0.507 0.000 1.173 672 P CA 0.463 63.466 63.100 -0.162 0.000 0.760 672 P CB 0.383 32.047 31.700 -0.060 0.000 0.783 673 D N 3.926 123.633 120.400 -1.156 0.000 2.552 673 D HA 0.215 4.855 4.640 -0.000 0.000 0.285 673 D C -1.969 173.396 176.300 -1.559 0.000 1.206 673 D CA -2.098 51.304 54.000 -0.997 0.000 0.826 673 D CB 0.452 40.935 40.800 -0.527 0.000 1.179 673 D HN 0.027 nan 8.370 nan 0.000 0.508 674 P HA -0.142 nan 4.420 nan 0.000 0.216 674 P C 1.228 178.367 177.300 -0.269 0.000 1.150 674 P CA 1.145 63.929 63.100 -0.527 0.000 0.837 674 P CB 0.453 32.116 31.700 -0.062 0.000 0.786 675 K N -1.008 119.197 120.400 -0.325 0.000 2.009 675 K HA -0.093 4.227 4.320 -0.000 0.000 0.210 675 K C 2.018 178.523 176.600 -0.158 0.000 1.049 675 K CA 1.906 58.050 56.287 -0.238 0.000 0.929 675 K CB -0.956 31.410 32.500 -0.223 0.000 0.714 675 K HN 0.135 nan 8.250 nan 0.000 0.440 676 T N 0.111 114.568 114.554 -0.161 0.000 2.904 676 T HA -0.110 4.240 4.350 -0.000 0.000 0.267 676 T C 1.346 176.136 174.700 0.150 0.000 1.059 676 T CA 0.837 62.924 62.100 -0.021 0.000 1.137 676 T CB -0.126 68.737 68.868 -0.009 0.000 0.879 676 T HN 0.288 nan 8.240 nan 0.000 0.467 677 W N 2.071 123.377 121.300 0.010 0.000 2.358 677 W HA 0.080 4.740 4.660 -0.000 0.000 0.303 677 W C 2.382 178.900 176.519 -0.002 0.000 1.208 677 W CA 0.276 57.667 57.345 0.076 0.000 1.274 677 W CB -0.999 28.531 29.460 0.116 0.000 1.138 677 W HN 0.251 nan 8.180 nan 0.000 0.515 678 K N 0.279 120.672 120.400 -0.012 0.000 2.057 678 K HA -0.078 4.242 4.320 -0.000 0.000 0.206 678 K C 2.208 178.670 176.600 -0.229 0.000 1.050 678 K CA 1.765 57.697 56.287 -0.593 0.000 0.935 678 K CB -0.334 31.765 32.500 -0.668 0.000 0.715 678 K HN -0.066 nan 8.250 nan 0.000 0.439 679 A N 1.168 123.952 122.820 -0.059 0.000 1.933 679 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 679 A C 1.786 179.428 177.584 0.097 0.000 1.175 679 A CA 1.833 53.888 52.037 0.030 0.000 0.628 679 A CB -0.659 18.351 19.000 0.018 0.000 0.814 679 A HN 0.376 nan 8.150 nan 0.000 0.444 680 N N -1.128 117.663 118.700 0.151 0.000 2.106 680 N HA -0.087 4.653 4.740 -0.000 0.000 0.188 680 N C 1.355 177.008 175.510 0.239 0.000 1.029 680 N CA 1.451 54.629 53.050 0.214 0.000 0.848 680 N CB -0.486 38.172 38.487 0.285 0.000 1.007 680 N HN 0.490 nan 8.380 nan 0.000 0.423 681 F N 1.786 121.815 119.950 0.132 0.000 2.095 681 F HA -0.128 4.399 4.527 -0.000 0.000 0.298 681 F C 2.505 178.320 175.800 0.025 0.000 1.104 681 F CA 1.438 59.456 58.000 0.031 0.000 1.232 681 F CB -0.141 38.907 39.000 0.079 0.000 0.987 681 F HN -0.063 nan 8.300 nan 0.000 0.475 682 R N -0.320 120.324 120.500 0.241 0.000 2.070 682 R HA -0.191 4.149 4.340 -0.000 0.000 0.233 682 R C 2.344 178.684 176.300 0.066 0.000 1.137 682 R CA 2.195 58.456 56.100 0.269 0.000 0.945 682 R CB -1.150 29.393 30.300 0.405 0.000 0.845 682 R HN 0.436 nan 8.270 nan 0.000 0.430 683 C N 0.423 119.759 119.300 0.060 0.000 2.411 683 C HA -0.039 4.421 4.460 -0.000 0.000 0.279 683 C C 2.892 177.871 174.990 -0.019 0.000 1.288 683 C CA 0.748 59.785 59.018 0.031 0.000 1.764 683 C CB -1.034 26.737 27.740 0.051 0.000 1.974 683 C HN 0.723 nan 8.230 nan 0.000 0.498 684 A N -0.168 122.605 122.820 -0.078 0.000 1.897 684 A HA -0.106 4.214 4.320 -0.000 0.000 0.215 684 A C 2.179 179.616 177.584 -0.245 0.000 1.181 684 A CA 1.439 53.388 52.037 -0.147 0.000 0.620 684 A CB -0.453 18.416 19.000 -0.218 0.000 0.821 684 A HN 0.447 nan 8.150 nan 0.000 0.443 685 M N 0.435 119.819 119.600 -0.360 0.000 2.117 685 M HA -0.132 4.348 4.480 -0.000 0.000 0.262 685 M C 1.589 177.835 176.300 -0.090 0.000 1.065 685 M CA 1.301 56.407 55.300 -0.323 0.000 1.114 685 M CB -1.638 30.727 32.600 -0.392 0.000 1.361 685 M HN 0.397 nan 8.290 nan 0.000 0.408 686 N N 0.627 119.310 118.700 -0.028 0.000 2.149 686 N HA -0.115 4.625 4.740 -0.000 0.000 0.188 686 N C 1.814 177.326 175.510 0.004 0.000 1.019 686 N CA 1.850 54.910 53.050 0.017 0.000 0.857 686 N CB -0.503 37.995 38.487 0.019 0.000 0.997 686 N HN 0.489 nan 8.380 nan 0.000 0.426 687 S N 0.231 115.922 115.700 -0.015 0.000 2.446 687 S HA 0.065 4.535 4.470 -0.000 0.000 0.225 687 S C 0.888 175.486 174.600 -0.004 0.000 1.016 687 S CA -0.146 58.051 58.200 -0.005 0.000 0.943 687 S CB -0.496 62.704 63.200 -0.001 0.000 0.786 687 S HN 0.169 nan 8.310 nan 0.000 0.508 688 L N 2.726 123.935 121.223 -0.024 0.000 2.660 688 L HA 0.099 4.439 4.340 -0.000 0.000 0.272 688 L C -1.546 175.335 176.870 0.018 0.000 1.194 688 L CA -1.034 53.799 54.840 -0.012 0.000 0.945 688 L CB -0.007 42.028 42.059 -0.040 0.000 1.212 688 L HN 0.164 nan 8.230 nan 0.000 0.490 689 P HA -0.111 nan 4.420 nan 0.000 0.219 689 P C 0.473 177.799 177.300 0.044 0.000 1.150 689 P CA 0.816 63.935 63.100 0.032 0.000 0.814 689 P CB 0.114 31.831 31.700 0.029 0.000 0.787 690 D N -0.903 119.528 120.400 0.051 0.000 2.395 690 D HA 0.101 4.741 4.640 -0.000 0.000 0.226 690 D C 0.090 176.449 176.300 0.098 0.000 1.146 690 D CA -0.067 53.974 54.000 0.068 0.000 0.830 690 D CB -0.504 40.334 40.800 0.064 0.000 0.958 690 D HN 0.185 nan 8.370 nan 0.000 0.501 691 I N 1.250 121.882 120.570 0.104 0.000 2.590 691 I HA 0.154 4.324 4.170 -0.000 0.000 0.283 691 I C -0.850 175.369 176.117 0.170 0.000 1.154 691 I CA -0.736 60.661 61.300 0.163 0.000 1.067 691 I CB 1.772 39.867 38.000 0.158 0.000 1.243 691 I HN -0.020 nan 8.210 nan 0.000 0.451 692 E N 5.294 125.594 120.200 0.167 0.000 2.221 692 E HA 0.477 4.827 4.350 -0.000 0.000 0.268 692 E C -0.849 175.804 176.600 0.087 0.000 0.933 692 E CA -0.891 55.580 56.400 0.118 0.000 0.809 692 E CB 2.503 32.233 29.700 0.050 0.000 1.190 692 E HN 0.471 nan 8.360 nan 0.000 0.406 693 E N 2.199 122.361 120.200 -0.063 0.000 2.229 693 E HA 0.149 4.499 4.350 -0.000 0.000 0.283 693 E C -0.806 175.599 176.600 -0.324 0.000 1.030 693 E CA -0.740 55.374 56.400 -0.477 0.000 0.836 693 E CB 1.228 30.511 29.700 -0.695 0.000 1.068 693 E HN 0.415 nan 8.360 nan 0.000 0.401 694 V N 6.237 125.950 119.914 -0.335 0.000 2.352 694 V HA 0.105 4.225 4.120 -0.000 0.000 0.253 694 V C 0.434 176.387 176.094 -0.235 0.000 1.083 694 V CA 0.157 62.336 62.300 -0.202 0.000 0.993 694 V CB -0.068 31.671 31.823 -0.140 0.000 1.111 694 V HN 0.551 nan 8.190 nan 0.000 0.490 695 K N 2.866 123.145 120.400 -0.201 0.000 2.118 695 K HA 0.521 4.841 4.320 -0.000 0.000 0.254 695 K C 0.056 176.575 176.600 -0.136 0.000 0.961 695 K CA -0.303 55.866 56.287 -0.196 0.000 0.876 695 K CB 1.678 34.063 32.500 -0.191 0.000 1.077 695 K HN 0.680 nan 8.250 nan 0.000 0.440 696 D N 0.365 120.684 120.400 -0.135 0.000 1.262 696 D HA 0.021 4.661 4.640 -0.000 0.000 0.732 696 D C 0.732 176.968 176.300 -0.106 0.000 0.888 696 D CA 0.008 53.948 54.000 -0.100 0.000 0.984 696 D CB 0.126 40.879 40.800 -0.079 0.000 2.704 696 D HN 0.400 nan 8.370 nan 0.000 0.290 697 R N -0.613 119.808 120.500 -0.132 0.000 3.578 697 R HA 0.385 4.725 4.340 -0.000 0.000 0.131 697 R C 0.454 176.623 176.300 -0.218 0.000 0.722 697 R CA 1.447 57.462 56.100 -0.141 0.000 1.328 697 R CB 0.095 30.331 30.300 -0.107 0.000 1.650 697 R HN 0.043 nan 8.270 nan 0.000 0.485 698 S N 0.225 115.763 115.700 -0.271 0.000 2.723 698 S HA -0.173 4.297 4.470 -0.000 0.000 0.261 698 S C 0.265 174.393 174.600 -0.788 0.000 1.294 698 S CA 1.088 58.986 58.200 -0.504 0.000 1.467 698 S CB -0.824 62.102 63.200 -0.457 0.000 1.849 698 S HN 0.464 nan 8.310 nan 0.000 0.672 699 I N -0.909 119.406 120.570 -0.424 0.000 5.805 699 I HA -0.263 3.907 4.170 -0.000 0.000 0.126 699 I C 1.391 177.349 176.117 -0.265 0.000 1.817 699 I CA 1.445 62.560 61.300 -0.308 0.000 2.039 699 I CB -2.064 35.765 38.000 -0.284 0.000 3.393 699 I HN 0.471 nan 8.210 nan 0.000 0.170 700 K N 2.045 122.301 120.400 -0.240 0.000 2.062 700 K HA -0.103 4.217 4.320 -0.000 0.000 0.205 700 K C 1.898 178.512 176.600 0.024 0.000 1.051 700 K CA 1.823 58.054 56.287 -0.092 0.000 0.941 700 K CB 0.198 32.617 32.500 -0.136 0.000 0.719 700 K HN 0.689 nan 8.250 nan 0.000 0.440 701 K N -0.542 119.851 120.400 -0.011 0.000 2.418 701 K HA 0.078 4.398 4.320 -0.000 0.000 0.195 701 K C 1.158 177.761 176.600 0.006 0.000 1.035 701 K CA 0.438 56.735 56.287 0.017 0.000 1.003 701 K CB 0.135 32.632 32.500 -0.005 0.000 0.793 701 K HN 0.001 nan 8.250 nan 0.000 0.494 702 G N 1.058 109.853 108.800 -0.009 0.000 2.508 702 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.278 702 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.278 702 G C 0.039 174.962 174.900 0.038 0.000 1.389 702 G CA -0.463 44.639 45.100 0.002 0.000 1.050 702 G HN 0.178 nan 8.290 nan 0.000 0.522 703 N N -0.086 118.642 118.700 0.048 0.000 2.014 703 N HA -0.131 4.609 4.740 -0.000 0.000 0.194 703 N C 0.218 175.796 175.510 0.113 0.000 1.083 703 N CA 0.764 53.860 53.050 0.077 0.000 0.870 703 N CB -0.273 38.256 38.487 0.071 0.000 1.061 703 N HN 0.336 nan 8.380 nan 0.000 0.427 704 N N 1.607 120.386 118.700 0.132 0.000 2.549 704 N HA 0.126 4.866 4.740 -0.000 0.000 0.267 704 N C -0.868 174.787 175.510 0.242 0.000 1.182 704 N CA -0.030 53.137 53.050 0.195 0.000 1.019 704 N CB 0.634 39.246 38.487 0.209 0.000 1.380 704 N HN 0.309 nan 8.380 nan 0.000 0.505 705 A N 2.496 125.447 122.820 0.219 0.000 2.388 705 A HA 0.602 4.922 4.320 -0.000 0.000 0.257 705 A C -0.201 177.602 177.584 0.365 0.000 1.095 705 A CA -0.099 52.048 52.037 0.185 0.000 0.791 705 A CB -0.048 19.090 19.000 0.230 0.000 1.029 705 A HN 0.580 nan 8.150 nan 0.000 0.489 706 F N -0.683 119.392 119.950 0.209 0.000 2.725 706 F HA 0.707 5.234 4.527 -0.000 0.000 0.309 706 F C -0.884 174.970 175.800 0.088 0.000 1.132 706 F CA -1.123 57.013 58.000 0.227 0.000 0.957 706 F CB 1.199 40.290 39.000 0.152 0.000 1.286 706 F HN 0.537 nan 8.300 nan 0.000 0.440 707 R N 1.611 122.292 120.500 0.303 0.000 2.637 707 R HA 0.804 5.143 4.340 -0.000 0.000 0.291 707 R C -1.630 174.690 176.300 0.032 0.000 0.963 707 R CA -1.316 54.740 56.100 -0.074 0.000 0.901 707 R CB 2.682 32.731 30.300 -0.418 0.000 1.160 707 R HN 0.606 nan 8.270 nan 0.000 0.457 708 V N 3.589 123.372 119.914 -0.219 0.000 2.435 708 V HA 0.430 4.550 4.120 -0.000 0.000 0.290 708 V C -0.975 174.777 176.094 -0.570 0.000 1.030 708 V CA -0.639 61.527 62.300 -0.222 0.000 0.881 708 V CB 1.052 32.838 31.823 -0.061 0.000 0.983 708 V HN 0.605 nan 8.190 nan 0.000 0.445 709 Y N 2.870 122.832 120.300 -0.564 0.000 2.536 709 Y HA 0.712 5.262 4.550 -0.000 0.000 0.347 709 Y C 0.139 175.799 175.900 -0.399 0.000 1.000 709 Y CA -0.901 56.866 58.100 -0.554 0.000 1.051 709 Y CB 2.078 40.095 38.460 -0.737 0.000 1.259 709 Y HN 0.485 nan 8.280 nan 0.000 0.468 710 R N 2.884 123.444 120.500 0.099 0.000 2.502 710 R HA 0.535 4.875 4.340 -0.000 0.000 0.300 710 R C -1.592 174.882 176.300 0.291 0.000 0.984 710 R CA -0.628 55.602 56.100 0.216 0.000 0.882 710 R CB 1.043 31.414 30.300 0.118 0.000 1.180 710 R HN 0.811 nan 8.270 nan 0.000 0.444 711 M N 6.060 125.890 119.600 0.383 0.000 2.156 711 M HA 0.208 4.688 4.480 -0.000 0.000 0.345 711 M C -0.205 176.202 176.300 0.180 0.000 1.398 711 M CA -0.217 55.256 55.300 0.289 0.000 1.148 711 M CB 0.812 33.598 32.600 0.309 0.000 1.663 711 M HN 0.379 nan 8.290 nan 0.000 0.464 712 L N 5.466 126.770 121.223 0.134 0.000 2.499 712 L HA 0.152 4.492 4.340 -0.000 0.000 0.273 712 L C -1.607 175.307 176.870 0.075 0.000 1.195 712 L CA -1.630 53.264 54.840 0.091 0.000 0.882 712 L CB -0.405 41.698 42.059 0.073 0.000 1.133 712 L HN 0.413 nan 8.230 nan 0.000 0.483 713 P HA 0.000 nan 4.420 nan 0.000 0.216 713 P CA 0.000 63.125 63.100 0.042 0.000 0.800 713 P CB 0.000 31.719 31.700 0.031 0.000 0.726