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 3fg7_1_A DATA FIRST_RESID 614 DATA SEQUENCE NLVITPRLFE CSNKTGRFLA TEIPDFNQDD LEEDDVFLLD VWDQVFFWIG DATA SEQUENCE KHANEEEKKA AATTAQEYLK THPSGRDPET PIIVVKQGHE PPTFTGWFLA DATA SEQUENCE WDPFKW 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 614 N HA 0.000 nan 4.740 nan 0.000 0.220 614 N C 0.000 175.515 175.510 0.009 0.000 1.280 614 N CA 0.000 53.059 53.050 0.016 0.000 0.885 614 N CB 0.000 38.492 38.487 0.007 0.000 1.341 615 L N 1.781 123.017 121.223 0.021 0.000 2.410 615 L HA 0.386 4.723 4.340 -0.005 0.000 0.273 615 L C -0.226 176.658 176.870 0.022 0.000 1.144 615 L CA -0.381 54.460 54.840 0.001 0.000 0.863 615 L CB 1.184 43.258 42.059 0.025 0.000 1.140 615 L HN -0.110 nan 8.230 nan 0.000 0.463 616 V N 6.079 125.988 119.914 -0.008 0.000 2.378 616 V HA 0.417 4.534 4.120 -0.005 0.000 0.288 616 V C 0.036 176.145 176.094 0.024 0.000 1.016 616 V CA -0.305 62.010 62.300 0.025 0.000 0.840 616 V CB 1.751 33.580 31.823 0.009 0.000 0.994 616 V HN 0.506 nan 8.190 nan 0.000 0.431 617 I N 3.781 124.417 120.570 0.110 0.000 2.411 617 I HA 0.335 4.501 4.170 -0.005 0.000 0.284 617 I C 0.172 176.394 176.117 0.175 0.000 1.012 617 I CA -0.092 61.282 61.300 0.125 0.000 1.119 617 I CB 2.029 40.157 38.000 0.213 0.000 1.261 617 I HN 0.487 nan 8.210 nan 0.000 0.448 618 T N 7.637 122.247 114.554 0.093 0.000 2.728 618 T HA 0.301 4.647 4.350 -0.005 0.000 0.296 618 T C -2.176 172.560 174.700 0.060 0.000 0.940 618 T CA -1.066 61.093 62.100 0.099 0.000 1.013 618 T CB 0.524 69.425 68.868 0.055 0.000 0.912 618 T HN 0.340 nan 8.240 nan 0.000 0.484 619 P HA 0.236 nan 4.420 nan 0.000 0.269 619 P C -0.509 176.804 177.300 0.021 0.000 1.215 619 P CA -0.457 62.579 63.100 -0.108 0.000 0.780 619 P CB 0.918 32.479 31.700 -0.232 0.000 0.898 620 R N 1.207 121.648 120.500 -0.098 0.000 2.494 620 R HA 0.565 4.902 4.340 -0.005 0.000 0.305 620 R C -0.667 175.373 176.300 -0.433 0.000 0.959 620 R CA -1.073 54.904 56.100 -0.205 0.000 0.864 620 R CB 1.428 31.670 30.300 -0.097 0.000 1.159 620 R HN 0.363 nan 8.270 nan 0.000 0.446 621 L N 3.701 124.504 121.223 -0.700 0.000 2.296 621 L HA 0.530 4.867 4.340 -0.005 0.000 0.286 621 L C -1.524 175.032 176.870 -0.523 0.000 1.023 621 L CA -0.196 54.270 54.840 -0.623 0.000 0.812 621 L CB 0.813 42.307 42.059 -0.942 0.000 1.223 621 L HN 0.415 nan 8.230 nan 0.000 0.421 622 F N 2.960 122.814 119.950 -0.160 0.000 2.495 622 F HA 0.475 5.002 4.527 0.000 0.000 0.327 622 F C 0.208 175.896 175.800 -0.187 0.000 1.103 622 F CA -0.648 57.251 58.000 -0.169 0.000 0.949 622 F CB 1.599 40.434 39.000 -0.276 0.000 1.142 622 F HN 0.466 nan 8.300 nan 0.000 0.457 623 E N 2.319 122.435 120.200 -0.140 0.000 2.197 623 E HA 0.468 4.815 4.350 -0.005 0.000 0.281 623 E C -1.519 174.811 176.600 -0.451 0.000 0.995 623 E CA -0.518 55.506 56.400 -0.626 0.000 0.808 623 E CB 0.969 30.354 29.700 -0.525 0.000 1.093 623 E HN 0.718 nan 8.360 nan 0.000 0.394 624 C N 3.741 122.734 119.300 -0.511 0.000 2.271 624 C HA 0.554 5.011 4.460 -0.005 0.000 0.323 624 C C -0.186 174.571 174.990 -0.388 0.000 1.245 624 C CA -0.534 58.238 59.018 -0.410 0.000 1.548 624 C CB 0.019 27.773 27.740 0.025 0.000 2.214 624 C HN 0.547 nan 8.230 nan 0.000 0.477 625 S N 1.474 116.824 115.700 -0.583 0.000 2.541 625 S HA 0.454 4.920 4.470 -0.005 0.000 0.280 625 S C 0.444 174.927 174.600 -0.195 0.000 1.112 625 S CA -0.653 57.391 58.200 -0.260 0.000 0.925 625 S CB 0.734 63.824 63.200 -0.184 0.000 1.067 625 S HN 0.911 nan 8.310 nan 0.000 0.479 626 N N 2.507 121.265 118.700 0.097 0.000 2.184 626 N HA 0.077 4.813 4.740 -0.005 0.000 0.206 626 N C 1.302 176.860 175.510 0.081 0.000 1.151 626 N CA -0.297 52.855 53.050 0.170 0.000 0.878 626 N CB -0.020 38.649 38.487 0.303 0.000 1.014 626 N HN 0.586 nan 8.380 nan 0.000 0.512 627 K N 0.465 120.893 120.400 0.047 0.000 2.103 627 K HA -0.166 4.151 4.320 -0.005 0.000 0.207 627 K C 1.907 178.523 176.600 0.026 0.000 1.048 627 K CA 1.918 58.228 56.287 0.037 0.000 0.930 627 K CB -0.616 31.905 32.500 0.034 0.000 0.716 627 K HN 0.017 nan 8.250 nan 0.000 0.444 628 T N -1.542 113.017 114.554 0.009 0.000 2.929 628 T HA 0.004 4.351 4.350 -0.005 0.000 0.271 628 T C 1.280 175.990 174.700 0.017 0.000 1.085 628 T CA 1.796 63.899 62.100 0.005 0.000 1.125 628 T CB -0.437 68.420 68.868 -0.018 0.000 0.874 628 T HN 0.729 nan 8.240 nan 0.000 0.494 629 G N 0.858 109.676 108.800 0.031 0.000 3.038 629 G HA2 -0.117 3.839 3.960 -0.005 0.000 0.197 629 G HA3 -0.117 3.839 3.960 -0.005 0.000 0.197 629 G C 0.120 175.055 174.900 0.057 0.000 1.925 629 G CA -0.145 44.978 45.100 0.039 0.000 1.405 629 G HN 0.808 nan 8.290 nan 0.000 0.524 630 R N 0.360 120.893 120.500 0.055 0.000 2.517 630 R HA 0.776 5.113 4.340 -0.005 0.000 0.250 630 R C -0.620 175.755 176.300 0.124 0.000 1.213 630 R CA -0.610 55.542 56.100 0.086 0.000 1.146 630 R CB 0.140 30.479 30.300 0.065 0.000 1.279 630 R HN 0.426 nan 8.270 nan 0.000 0.597 631 F N 0.387 120.341 119.950 0.008 0.000 2.402 631 F HA 0.528 5.053 4.527 -0.003 0.000 0.355 631 F C -1.340 174.464 175.800 0.007 0.000 1.123 631 F CA -0.787 57.215 58.000 0.004 0.000 1.021 631 F CB 0.950 39.952 39.000 0.004 0.000 1.160 631 F HN 0.225 nan 8.300 nan 0.000 0.451 632 L N 5.217 126.074 121.223 -0.611 0.000 2.370 632 L HA 0.756 5.092 4.340 -0.005 0.000 0.266 632 L C -0.640 175.868 176.870 -0.603 0.000 1.002 632 L CA -1.229 53.370 54.840 -0.401 0.000 0.818 632 L CB 2.116 44.059 42.059 -0.193 0.000 1.325 632 L HN 0.692 nan 8.230 nan 0.000 0.418 633 A N 1.392 124.056 122.820 -0.260 0.000 2.249 633 A HA 0.692 5.008 4.320 -0.005 0.000 0.314 633 A C -0.389 177.201 177.584 0.009 0.000 1.290 633 A CA -0.294 51.657 52.037 -0.143 0.000 0.893 633 A CB 0.446 19.412 19.000 -0.057 0.000 1.165 633 A HN 0.611 nan 8.150 nan 0.000 0.530 634 T N 2.434 116.981 114.554 -0.011 0.000 2.779 634 T HA 0.291 4.638 4.350 -0.005 0.000 0.280 634 T C -0.071 174.629 174.700 -0.001 0.000 0.987 634 T CA -0.396 61.714 62.100 0.017 0.000 0.966 634 T CB 1.148 69.989 68.868 -0.045 0.000 0.933 634 T HN 0.753 nan 8.240 nan 0.000 0.442 635 E N 2.896 123.054 120.200 -0.070 0.000 2.384 635 E HA 0.154 4.501 4.350 -0.005 0.000 0.266 635 E C -0.659 175.805 176.600 -0.226 0.000 1.012 635 E CA -0.154 55.981 56.400 -0.442 0.000 0.901 635 E CB 0.466 29.833 29.700 -0.556 0.000 0.967 635 E HN 0.520 nan 8.360 nan 0.000 0.435 636 I N 7.461 127.896 120.570 -0.226 0.000 2.306 636 I HA 0.224 4.391 4.170 -0.005 0.000 0.288 636 I C -2.106 174.014 176.117 0.006 0.000 1.036 636 I CA -2.237 59.035 61.300 -0.047 0.000 1.221 636 I CB 1.184 39.212 38.000 0.047 0.000 1.385 636 I HN 0.342 nan 8.210 nan 0.000 0.472 637 P HA 0.004 nan 4.420 nan 0.000 0.269 637 P C -0.372 176.949 177.300 0.034 0.000 1.209 637 P CA -0.139 62.970 63.100 0.015 0.000 0.776 637 P CB 0.333 32.032 31.700 -0.001 0.000 0.876 638 D N 2.041 122.438 120.400 -0.004 0.000 2.956 638 D HA -0.248 4.389 4.640 -0.005 0.000 0.206 638 D C -0.563 175.675 176.300 -0.103 0.000 1.269 638 D CA 0.400 54.344 54.000 -0.093 0.000 0.694 638 D CB -1.356 39.389 40.800 -0.092 0.000 0.910 638 D HN 0.270 nan 8.370 nan 0.000 0.389 639 F N -0.130 119.772 119.950 -0.080 0.000 2.444 639 F HA 0.468 4.992 4.527 -0.005 0.000 0.331 639 F C 0.736 176.523 175.800 -0.022 0.000 1.167 639 F CA -0.656 57.308 58.000 -0.060 0.000 1.262 639 F CB 0.493 39.429 39.000 -0.106 0.000 1.196 639 F HN 0.312 nan 8.300 nan 0.000 0.583 640 N N 0.915 119.761 118.700 0.244 0.000 2.972 640 N HA 0.115 4.852 4.740 -0.005 0.000 0.262 640 N C -0.042 175.714 175.510 0.409 0.000 1.478 640 N CA -0.812 52.397 53.050 0.264 0.000 0.841 640 N CB 1.575 40.100 38.487 0.064 0.000 1.512 640 N HN 0.860 nan 8.380 nan 0.000 0.548 641 Q N -0.312 119.632 119.800 0.239 0.000 2.170 641 Q HA -0.131 4.206 4.340 -0.005 0.000 0.203 641 Q C 0.072 175.973 176.000 -0.164 0.000 0.976 641 Q CA 1.751 57.478 55.803 -0.126 0.000 0.858 641 Q CB -0.098 28.278 28.738 -0.604 0.000 0.907 641 Q HN 0.477 nan 8.270 nan 0.000 0.433 642 D N 0.652 120.988 120.400 -0.106 0.000 2.348 642 D HA -0.099 4.537 4.640 -0.005 0.000 0.216 642 D C 0.839 177.141 176.300 0.003 0.000 0.970 642 D CA 0.558 54.509 54.000 -0.081 0.000 0.889 642 D CB -0.025 40.730 40.800 -0.074 0.000 0.912 642 D HN 0.310 nan 8.370 nan 0.000 0.524 643 D N 0.094 120.512 120.400 0.030 0.000 2.224 643 D HA -0.006 4.631 4.640 -0.005 0.000 0.205 643 D C 0.923 177.164 176.300 -0.099 0.000 0.965 643 D CA 0.184 54.219 54.000 0.058 0.000 0.852 643 D CB 0.414 41.298 40.800 0.140 0.000 0.947 643 D HN 0.244 nan 8.370 nan 0.000 0.494 644 L N 1.538 122.545 121.223 -0.360 0.000 2.426 644 L HA 0.143 4.480 4.340 -0.005 0.000 0.271 644 L C 0.728 177.467 176.870 -0.219 0.000 1.169 644 L CA 0.187 54.484 54.840 -0.905 0.000 0.836 644 L CB 0.538 42.045 42.059 -0.921 0.000 1.112 644 L HN 0.024 nan 8.230 nan 0.000 0.465 645 E N 1.962 122.117 120.200 -0.074 0.000 2.366 645 E HA 0.200 4.547 4.350 -0.005 0.000 0.278 645 E C -0.482 176.323 176.600 0.341 0.000 0.923 645 E CA -0.700 55.859 56.400 0.264 0.000 0.761 645 E CB 1.372 31.264 29.700 0.319 0.000 1.231 645 E HN 0.595 nan 8.360 nan 0.000 0.443 646 E N 1.331 121.622 120.200 0.151 0.000 2.265 646 E HA -0.169 4.178 4.350 -0.005 0.000 0.196 646 E C 0.285 176.945 176.600 0.099 0.000 0.996 646 E CA 1.285 57.684 56.400 -0.000 0.000 0.832 646 E CB 0.097 29.753 29.700 -0.073 0.000 0.756 646 E HN 0.443 nan 8.360 nan 0.000 0.491 647 D N 0.257 120.778 120.400 0.202 0.000 2.347 647 D HA 0.016 4.653 4.640 -0.005 0.000 0.213 647 D C 0.010 176.412 176.300 0.170 0.000 0.985 647 D CA 0.740 54.851 54.000 0.184 0.000 0.879 647 D CB 0.210 41.108 40.800 0.164 0.000 0.919 647 D HN 0.045 nan 8.370 nan 0.000 0.526 648 D N -1.144 119.409 120.400 0.255 0.000 2.533 648 D HA 0.344 4.981 4.640 -0.005 0.000 0.247 648 D C -0.490 175.952 176.300 0.237 0.000 1.056 648 D CA -0.651 53.453 54.000 0.173 0.000 1.054 648 D CB 2.450 43.264 40.800 0.023 0.000 1.400 648 D HN -0.325 nan 8.370 nan 0.000 0.533 649 V N 0.964 120.899 119.914 0.036 0.000 2.547 649 V HA 0.513 4.630 4.120 -0.005 0.000 0.299 649 V C -0.787 175.250 176.094 -0.095 0.000 1.040 649 V CA -0.542 61.777 62.300 0.032 0.000 0.913 649 V CB 1.213 32.899 31.823 -0.228 0.000 0.992 649 V HN 0.335 nan 8.190 nan 0.000 0.449 650 F N 3.637 123.641 119.950 0.091 0.000 2.551 650 F HA 0.665 5.188 4.527 -0.008 0.000 0.316 650 F C -0.531 175.300 175.800 0.051 0.000 1.089 650 F CA -0.984 57.066 58.000 0.084 0.000 0.915 650 F CB 1.756 40.816 39.000 0.101 0.000 1.186 650 F HN 0.113 nan 8.300 nan 0.000 0.456 651 L N 3.736 125.082 121.223 0.205 0.000 2.287 651 L HA 0.485 4.822 4.340 -0.005 0.000 0.287 651 L C -0.822 176.192 176.870 0.240 0.000 1.022 651 L CA -0.717 54.233 54.840 0.184 0.000 0.814 651 L CB 1.197 43.250 42.059 -0.009 0.000 1.217 651 L HN 0.461 nan 8.230 nan 0.000 0.420 652 L N 4.139 125.534 121.223 0.286 0.000 2.295 652 L HA 0.466 4.802 4.340 -0.005 0.000 0.281 652 L C -0.577 176.373 176.870 0.134 0.000 1.018 652 L CA -0.138 54.776 54.840 0.123 0.000 0.841 652 L CB 0.948 43.070 42.059 0.105 0.000 1.218 652 L HN 0.459 nan 8.230 nan 0.000 0.424 653 D N 3.671 124.108 120.400 0.062 0.000 2.313 653 D HA 0.186 4.823 4.640 -0.005 0.000 0.239 653 D C -0.001 176.260 176.300 -0.064 0.000 1.142 653 D CA 0.071 54.120 54.000 0.082 0.000 0.847 653 D CB 1.653 42.615 40.800 0.270 0.000 1.082 653 D HN 0.342 nan 8.370 nan 0.000 0.480 654 V N 7.049 126.881 119.914 -0.136 0.000 3.085 654 V HA 0.153 4.270 4.120 -0.005 0.000 0.345 654 V C 0.957 177.055 176.094 0.005 0.000 1.397 654 V CA -0.372 61.711 62.300 -0.362 0.000 1.165 654 V CB -0.750 30.740 31.823 -0.555 0.000 1.153 654 V HN 0.791 nan 8.190 nan 0.000 0.495 655 W N 1.326 122.570 121.300 -0.093 0.000 0.649 655 W HA -0.406 4.252 4.660 -0.004 0.000 0.221 655 W C 0.933 177.444 176.519 -0.013 0.000 1.002 655 W CA 2.467 59.798 57.345 -0.024 0.000 0.879 655 W CB -1.306 28.154 29.460 0.001 0.000 1.806 655 W HN 0.559 nan 8.180 nan 0.000 0.496 656 D N 1.611 121.960 120.400 -0.084 0.000 2.363 656 D HA -0.054 4.583 4.640 -0.005 0.000 0.220 656 D C 1.109 177.299 176.300 -0.182 0.000 0.994 656 D CA 1.472 55.365 54.000 -0.179 0.000 0.890 656 D CB 0.160 40.975 40.800 0.025 0.000 0.906 656 D HN 0.548 nan 8.370 nan 0.000 0.530 657 Q N -0.710 118.980 119.800 -0.184 0.000 2.687 657 Q HA 0.488 4.825 4.340 -0.005 0.000 0.295 657 Q C -1.902 173.946 176.000 -0.253 0.000 0.920 657 Q CA -0.975 54.678 55.803 -0.250 0.000 0.766 657 Q CB 1.886 30.420 28.738 -0.340 0.000 1.467 657 Q HN -0.119 nan 8.270 nan 0.000 0.415 658 V N 1.652 121.428 119.914 -0.229 0.000 2.444 658 V HA 0.464 4.581 4.120 -0.005 0.000 0.294 658 V C -0.989 175.059 176.094 -0.078 0.000 1.022 658 V CA -0.557 61.694 62.300 -0.082 0.000 0.850 658 V CB 0.954 32.799 31.823 0.038 0.000 0.992 658 V HN 0.619 nan 8.190 nan 0.000 0.426 659 F N 4.360 124.442 119.950 0.220 0.000 2.412 659 F HA 0.432 4.955 4.527 -0.007 0.000 0.348 659 F C -0.054 175.966 175.800 0.367 0.000 1.102 659 F CA -0.319 57.881 58.000 0.333 0.000 1.196 659 F CB 0.786 40.112 39.000 0.543 0.000 1.144 659 F HN 0.454 nan 8.300 nan 0.000 0.541 660 F N 4.620 124.779 119.950 0.348 0.000 2.311 660 F HA 0.297 4.821 4.527 -0.005 0.000 0.371 660 F C -0.967 174.997 175.800 0.274 0.000 1.083 660 F CA -1.232 56.921 58.000 0.256 0.000 1.113 660 F CB 0.312 39.387 39.000 0.125 0.000 1.349 660 F HN 0.515 nan 8.300 nan 0.000 0.470 661 W N 8.841 130.129 121.300 -0.020 0.000 2.361 661 W HA 0.632 5.291 4.660 -0.001 0.000 0.309 661 W C -1.441 175.027 176.519 -0.085 0.000 1.122 661 W CA -0.809 56.508 57.345 -0.046 0.000 1.208 661 W CB 0.856 30.335 29.460 0.031 0.000 1.246 661 W HN 0.290 nan 8.180 nan 0.000 0.490 662 I N 7.365 127.615 120.570 -0.533 0.000 2.355 662 I HA 0.346 4.513 4.170 -0.005 0.000 0.288 662 I C 1.044 176.620 176.117 -0.901 0.000 0.999 662 I CA -0.901 60.125 61.300 -0.456 0.000 1.163 662 I CB 0.906 38.776 38.000 -0.216 0.000 1.316 662 I HN 0.602 nan 8.210 nan 0.000 0.454 663 G N 4.284 112.696 108.800 -0.648 0.000 2.527 663 G HA2 0.121 4.078 3.960 -0.005 0.000 0.248 663 G HA3 0.121 4.078 3.960 -0.005 0.000 0.248 663 G C 0.674 175.299 174.900 -0.460 0.000 1.231 663 G CA -0.386 44.320 45.100 -0.656 0.000 0.838 663 G HN 0.716 nan 8.290 nan 0.000 0.570 664 K N -0.288 119.789 120.400 -0.539 0.000 2.127 664 K HA -0.161 4.155 4.320 -0.005 0.000 0.208 664 K C 0.990 177.342 176.600 -0.414 0.000 1.047 664 K CA 1.460 57.424 56.287 -0.538 0.000 0.927 664 K CB -0.023 31.993 32.500 -0.806 0.000 0.716 664 K HN 0.554 nan 8.250 nan 0.000 0.450 665 H N -1.718 117.303 119.070 -0.082 0.000 2.581 665 H HA 0.300 4.853 4.556 -0.006 0.000 0.275 665 H C -0.384 174.937 175.328 -0.011 0.000 1.126 665 H CA -0.343 55.685 56.048 -0.033 0.000 1.097 665 H CB 0.049 29.807 29.762 -0.007 0.000 1.626 665 H HN 0.072 nan 8.280 nan 0.000 0.565 666 A N 1.921 124.770 122.820 0.048 0.000 2.477 666 A HA 0.175 4.492 4.320 -0.005 0.000 0.246 666 A C 0.703 178.318 177.584 0.051 0.000 1.078 666 A CA -0.419 51.650 52.037 0.053 0.000 0.770 666 A CB -0.195 18.817 19.000 0.019 0.000 1.011 666 A HN 0.614 nan 8.150 nan 0.000 0.494 667 N N 1.669 120.404 118.700 0.059 0.000 2.445 667 N HA 0.286 5.023 4.740 -0.005 0.000 0.264 667 N C 0.372 175.904 175.510 0.037 0.000 1.227 667 N CA -0.547 52.530 53.050 0.045 0.000 0.963 667 N CB 0.546 39.059 38.487 0.043 0.000 1.188 667 N HN 0.483 nan 8.380 nan 0.000 0.491 668 E N 0.055 120.269 120.200 0.023 0.000 2.153 668 E HA -0.239 4.108 4.350 -0.005 0.000 0.194 668 E C 1.288 177.892 176.600 0.007 0.000 0.988 668 E CA 1.012 57.421 56.400 0.015 0.000 0.811 668 E CB -0.342 29.359 29.700 0.002 0.000 0.746 668 E HN 0.876 nan 8.360 nan 0.000 0.466 669 E N 0.642 120.845 120.200 0.005 0.000 2.110 669 E HA -0.214 4.132 4.350 -0.005 0.000 0.193 669 E C 1.919 178.497 176.600 -0.036 0.000 0.988 669 E CA 1.147 57.537 56.400 -0.016 0.000 0.804 669 E CB 0.044 29.744 29.700 0.001 0.000 0.745 669 E HN 0.264 nan 8.360 nan 0.000 0.458 670 E N 0.322 120.537 120.200 0.026 0.000 2.112 670 E HA -0.151 4.195 4.350 -0.005 0.000 0.190 670 E C 2.056 178.693 176.600 0.062 0.000 0.979 670 E CA 0.725 57.174 56.400 0.082 0.000 0.814 670 E CB 0.098 29.887 29.700 0.149 0.000 0.762 670 E HN 0.077 nan 8.360 nan 0.000 0.460 671 K N 0.845 121.292 120.400 0.078 0.000 2.026 671 K HA -0.188 4.129 4.320 -0.005 0.000 0.208 671 K C 1.946 178.641 176.600 0.157 0.000 1.048 671 K CA 1.394 57.783 56.287 0.171 0.000 0.929 671 K CB 0.102 32.698 32.500 0.161 0.000 0.713 671 K HN -0.054 nan 8.250 nan 0.000 0.439 672 K N 0.023 120.433 120.400 0.017 0.000 2.026 672 K HA -0.112 4.204 4.320 -0.005 0.000 0.208 672 K C 2.216 178.730 176.600 -0.143 0.000 1.048 672 K CA 1.164 57.421 56.287 -0.050 0.000 0.929 672 K CB -0.184 32.275 32.500 -0.068 0.000 0.713 672 K HN 0.200 nan 8.250 nan 0.000 0.439 673 A N 1.730 124.355 122.820 -0.326 0.000 1.908 673 A HA -0.187 4.129 4.320 -0.005 0.000 0.218 673 A C 2.396 179.617 177.584 -0.605 0.000 1.181 673 A CA 2.102 53.676 52.037 -0.772 0.000 0.627 673 A CB -0.728 17.298 19.000 -1.622 0.000 0.818 673 A HN 0.362 nan 8.150 nan 0.000 0.445 674 A N -0.437 122.275 122.820 -0.179 0.000 1.969 674 A HA 0.206 4.523 4.320 -0.005 0.000 0.218 674 A C 2.458 180.238 177.584 0.327 0.000 1.169 674 A CA 1.925 54.102 52.037 0.233 0.000 0.635 674 A CB -0.872 18.256 19.000 0.214 0.000 0.810 674 A HN 1.051 nan 8.150 nan 0.000 0.445 675 A N -0.831 122.155 122.820 0.276 0.000 1.898 675 A HA -0.062 4.255 4.320 -0.005 0.000 0.216 675 A C 2.301 179.911 177.584 0.042 0.000 1.181 675 A CA 2.223 54.331 52.037 0.117 0.000 0.620 675 A CB -1.169 17.782 19.000 -0.083 0.000 0.819 675 A HN 0.425 nan 8.150 nan 0.000 0.442 676 T N -0.008 114.543 114.554 -0.004 0.000 2.737 676 T HA -0.154 4.192 4.350 -0.005 0.000 0.265 676 T C 2.251 176.977 174.700 0.044 0.000 1.038 676 T CA 2.220 64.313 62.100 -0.012 0.000 1.144 676 T CB -0.787 68.045 68.868 -0.060 0.000 0.866 676 T HN 0.810 nan 8.240 nan 0.000 0.434 677 T N 1.323 115.926 114.554 0.082 0.000 2.788 677 T HA -0.040 4.307 4.350 -0.005 0.000 0.268 677 T C 2.229 177.003 174.700 0.125 0.000 1.044 677 T CA 1.371 63.556 62.100 0.142 0.000 1.139 677 T CB -0.588 68.425 68.868 0.242 0.000 0.867 677 T HN 0.326 nan 8.240 nan 0.000 0.454 678 A N 1.303 124.197 122.820 0.123 0.000 1.902 678 A HA -0.087 4.229 4.320 -0.005 0.000 0.217 678 A C 2.442 180.101 177.584 0.126 0.000 1.181 678 A CA 1.783 53.897 52.037 0.129 0.000 0.623 678 A CB -0.849 18.266 19.000 0.192 0.000 0.818 678 A HN 0.678 nan 8.150 nan 0.000 0.443 679 Q N -0.700 119.142 119.800 0.070 0.000 2.083 679 Q HA -0.120 4.217 4.340 -0.005 0.000 0.198 679 Q C 2.062 178.085 176.000 0.038 0.000 0.969 679 Q CA 1.421 57.242 55.803 0.030 0.000 0.838 679 Q CB -0.107 28.627 28.738 -0.007 0.000 0.900 679 Q HN 0.748 nan 8.270 nan 0.000 0.436 680 E N -0.148 120.089 120.200 0.063 0.000 2.031 680 E HA -0.231 4.116 4.350 -0.005 0.000 0.193 680 E C 1.759 178.425 176.600 0.110 0.000 0.994 680 E CA 1.176 57.619 56.400 0.073 0.000 0.800 680 E CB -0.201 29.552 29.700 0.088 0.000 0.752 680 E HN 0.373 nan 8.360 nan 0.000 0.447 681 Y N 1.620 121.938 120.300 0.030 0.000 2.069 681 Y HA -0.281 4.264 4.550 -0.007 0.000 0.278 681 Y C 2.055 177.981 175.900 0.043 0.000 1.175 681 Y CA 1.636 59.756 58.100 0.032 0.000 1.134 681 Y CB -0.364 37.968 38.460 -0.212 0.000 0.965 681 Y HN -0.020 nan 8.280 nan 0.000 0.498 682 L N 0.327 121.472 121.223 -0.129 0.000 2.263 682 L HA -0.262 4.075 4.340 -0.005 0.000 0.216 682 L C 2.255 179.031 176.870 -0.156 0.000 1.111 682 L CA 1.139 55.858 54.840 -0.202 0.000 0.773 682 L CB -0.459 41.553 42.059 -0.078 0.000 0.906 682 L HN 0.330 nan 8.230 nan 0.000 0.439 683 K N -1.001 119.347 120.400 -0.087 0.000 2.017 683 K HA -0.065 4.251 4.320 -0.005 0.000 0.207 683 K C 2.059 178.624 176.600 -0.058 0.000 1.035 683 K CA 1.627 57.879 56.287 -0.059 0.000 0.947 683 K CB -0.970 31.512 32.500 -0.031 0.000 0.749 683 K HN 0.114 nan 8.250 nan 0.000 0.443 684 T N 2.041 116.571 114.554 -0.039 0.000 2.580 684 T HA -0.177 4.170 4.350 -0.005 0.000 0.265 684 T C 0.600 175.269 174.700 -0.051 0.000 1.063 684 T CA 1.253 63.306 62.100 -0.079 0.000 1.170 684 T CB -0.397 68.357 68.868 -0.190 0.000 0.863 684 T HN 0.514 nan 8.240 nan 0.000 0.418 685 H N 0.965 119.891 119.070 -0.240 0.000 2.539 685 H HA 0.632 5.184 4.556 -0.007 0.000 0.332 685 H C -3.056 172.070 175.328 -0.336 0.000 1.031 685 H CA -3.112 52.808 56.048 -0.213 0.000 1.206 685 H CB 1.667 31.395 29.762 -0.057 0.000 1.446 685 H HN 0.219 nan 8.280 nan 0.000 0.496 686 P HA 0.134 nan 4.420 nan 0.000 0.284 686 P C -0.104 177.242 177.300 0.077 0.000 1.258 686 P CA -0.717 62.453 63.100 0.117 0.000 0.824 686 P CB 1.618 33.434 31.700 0.194 0.000 1.038 687 S N 0.550 116.283 115.700 0.055 0.000 2.572 687 S HA 0.434 4.900 4.470 -0.005 0.000 0.279 687 S C 1.180 175.823 174.600 0.071 0.000 1.341 687 S CA 1.063 59.286 58.200 0.037 0.000 1.043 687 S CB -0.376 62.834 63.200 0.018 0.000 0.887 687 S HN 0.916 nan 8.310 nan 0.000 0.516 688 G N 1.792 110.627 108.800 0.057 0.000 2.165 688 G HA2 -0.215 3.741 3.960 -0.005 0.000 0.226 688 G HA3 -0.215 3.741 3.960 -0.005 0.000 0.226 688 G C -0.167 174.809 174.900 0.127 0.000 1.035 688 G CA 0.094 45.242 45.100 0.081 0.000 0.744 688 G HN 0.729 nan 8.290 nan 0.000 0.501 689 R N 0.505 121.042 120.500 0.061 0.000 2.343 689 R HA 0.435 4.771 4.340 -0.005 0.000 0.320 689 R C -0.344 175.888 176.300 -0.113 0.000 0.956 689 R CA -0.793 55.294 56.100 -0.022 0.000 0.836 689 R CB 0.676 30.909 30.300 -0.110 0.000 1.151 689 R HN 0.050 nan 8.270 nan 0.000 0.450 690 D N 6.035 126.352 120.400 -0.139 0.000 3.434 690 D HA -0.095 4.542 4.640 -0.005 0.000 0.215 690 D C -1.527 174.681 176.300 -0.153 0.000 1.157 690 D CA -0.541 53.375 54.000 -0.139 0.000 0.785 690 D CB 1.161 41.851 40.800 -0.183 0.000 1.164 690 D HN 0.419 nan 8.370 nan 0.000 0.580 691 P HA -0.091 nan 4.420 nan 0.000 0.223 691 P C 0.448 177.693 177.300 -0.093 0.000 1.151 691 P CA 0.724 63.771 63.100 -0.090 0.000 0.787 691 P CB 0.017 31.681 31.700 -0.060 0.000 0.788 692 E N -0.581 119.564 120.200 -0.093 0.000 2.304 692 E HA 0.077 4.424 4.350 -0.005 0.000 0.212 692 E C -0.584 175.947 176.600 -0.115 0.000 1.185 692 E CA -0.277 56.070 56.400 -0.088 0.000 1.326 692 E CB -0.826 28.834 29.700 -0.066 0.000 1.283 692 E HN -0.062 nan 8.360 nan 0.000 0.440 693 T N 4.592 119.055 114.554 -0.152 0.000 2.738 693 T HA 0.152 4.499 4.350 -0.005 0.000 0.293 693 T C -2.018 172.596 174.700 -0.142 0.000 0.913 693 T CA -1.110 60.877 62.100 -0.188 0.000 1.103 693 T CB 0.681 69.391 68.868 -0.264 0.000 0.880 693 T HN 0.310 nan 8.240 nan 0.000 0.526 694 P HA 0.314 nan 4.420 nan 0.000 0.271 694 P C -0.561 176.665 177.300 -0.123 0.000 1.218 694 P CA -0.411 62.621 63.100 -0.114 0.000 0.780 694 P CB 0.822 32.459 31.700 -0.104 0.000 0.901 695 I N 3.140 123.654 120.570 -0.094 0.000 2.321 695 I HA 0.323 4.489 4.170 -0.005 0.000 0.291 695 I C 0.401 176.487 176.117 -0.052 0.000 0.998 695 I CA -0.613 60.649 61.300 -0.063 0.000 1.227 695 I CB 0.842 38.809 38.000 -0.055 0.000 1.368 695 I HN 0.118 nan 8.210 nan 0.000 0.466 696 I N 7.049 127.605 120.570 -0.025 0.000 2.355 696 I HA 0.258 4.425 4.170 -0.005 0.000 0.288 696 I C -0.178 176.065 176.117 0.211 0.000 0.999 696 I CA -0.854 60.472 61.300 0.043 0.000 1.163 696 I CB 1.606 39.582 38.000 -0.040 0.000 1.316 696 I HN 0.179 nan 8.210 nan 0.000 0.454 697 V N 7.629 127.633 119.914 0.150 0.000 2.521 697 V HA 0.138 4.255 4.120 -0.005 0.000 0.286 697 V C 0.204 176.388 176.094 0.150 0.000 1.034 697 V CA -0.064 62.344 62.300 0.181 0.000 1.045 697 V CB 1.302 33.165 31.823 0.067 0.000 0.974 697 V HN 0.409 nan 8.190 nan 0.000 0.480 698 V N 6.194 126.178 119.914 0.116 0.000 2.577 698 V HA 0.433 4.549 4.120 -0.005 0.000 0.303 698 V C -0.092 175.848 176.094 -0.255 0.000 1.042 698 V CA -1.057 61.208 62.300 -0.059 0.000 0.872 698 V CB 1.985 33.705 31.823 -0.170 0.000 0.998 698 V HN 0.824 nan 8.190 nan 0.000 0.423 699 K N 3.143 123.379 120.400 -0.274 0.000 2.138 699 K HA 0.439 4.756 4.320 -0.005 0.000 0.263 699 K C -0.167 176.142 176.600 -0.485 0.000 0.965 699 K CA -0.664 55.369 56.287 -0.424 0.000 0.868 699 K CB 2.016 34.322 32.500 -0.324 0.000 1.083 699 K HN 0.742 nan 8.250 nan 0.000 0.443 700 Q N 0.727 120.023 119.800 -0.840 0.000 2.283 700 Q HA -0.064 4.273 4.340 -0.005 0.000 0.301 700 Q C 0.593 176.528 176.000 -0.108 0.000 1.063 700 Q CA 1.554 56.958 55.803 -0.664 0.000 0.952 700 Q CB 0.069 28.224 28.738 -0.972 0.000 1.166 700 Q HN 0.908 nan 8.270 nan 0.000 0.381 701 G N 3.772 112.664 108.800 0.153 0.000 2.176 701 G HA2 -0.256 3.701 3.960 -0.005 0.000 0.253 701 G HA3 -0.256 3.701 3.960 -0.005 0.000 0.253 701 G C 0.228 175.127 174.900 -0.002 0.000 0.979 701 G CA 0.322 45.537 45.100 0.191 0.000 0.641 701 G HN 0.863 nan 8.290 nan 0.000 0.530 702 H N 0.517 119.603 119.070 0.027 0.000 2.575 702 H HA 0.272 4.825 4.556 -0.006 0.000 0.256 702 H C -0.065 175.250 175.328 -0.021 0.000 1.162 702 H CA -0.229 55.818 56.048 -0.002 0.000 0.969 702 H CB 0.643 30.376 29.762 -0.048 0.000 1.796 702 H HN 0.463 nan 8.280 nan 0.000 0.607 703 E N 3.356 123.605 120.200 0.081 0.000 2.344 703 E HA 0.099 4.445 4.350 -0.005 0.000 0.270 703 E C -1.979 174.595 176.600 -0.043 0.000 1.021 703 E CA -1.434 54.937 56.400 -0.049 0.000 0.887 703 E CB 0.671 30.324 29.700 -0.078 0.000 0.997 703 E HN 0.298 nan 8.360 nan 0.000 0.429 704 P HA 0.091 nan 4.420 nan 0.000 0.276 704 P C -2.103 175.182 177.300 -0.024 0.000 1.244 704 P CA -1.500 61.609 63.100 0.014 0.000 0.801 704 P CB 0.747 32.501 31.700 0.090 0.000 1.006 705 P HA -0.181 nan 4.420 nan 0.000 0.217 705 P C 1.378 178.655 177.300 -0.038 0.000 1.148 705 P CA 1.920 64.978 63.100 -0.069 0.000 0.828 705 P CB -0.752 30.923 31.700 -0.042 0.000 0.783 706 T N -3.808 110.782 114.554 0.060 0.000 2.881 706 T HA -0.170 4.176 4.350 -0.005 0.000 0.270 706 T C 1.672 176.465 174.700 0.156 0.000 1.068 706 T CA 0.669 62.870 62.100 0.168 0.000 1.131 706 T CB -1.175 67.922 68.868 0.382 0.000 0.871 706 T HN 0.002 nan 8.240 nan 0.000 0.479 707 F N 3.004 122.799 119.950 -0.258 0.000 2.123 707 F HA 0.009 4.534 4.527 -0.003 0.000 0.289 707 F C 2.759 178.487 175.800 -0.119 0.000 1.099 707 F CA 1.755 59.468 58.000 -0.479 0.000 1.234 707 F CB -0.650 37.985 39.000 -0.607 0.000 1.034 707 F HN 0.250 nan 8.300 nan 0.000 0.479 708 T N -2.073 112.344 114.554 -0.229 0.000 2.915 708 T HA -0.042 4.305 4.350 -0.005 0.000 0.269 708 T C 2.238 176.867 174.700 -0.118 0.000 1.071 708 T CA 0.954 62.732 62.100 -0.538 0.000 1.132 708 T CB -1.449 66.751 68.868 -1.113 0.000 0.878 708 T HN 0.322 nan 8.240 nan 0.000 0.479 709 G N -0.010 108.704 108.800 -0.144 0.000 2.479 709 G HA2 -0.133 3.824 3.960 -0.005 0.000 0.220 709 G HA3 -0.133 3.824 3.960 -0.005 0.000 0.220 709 G C 1.022 175.792 174.900 -0.217 0.000 1.115 709 G CA 0.253 45.232 45.100 -0.202 0.000 0.757 709 G HN 0.710 nan 8.290 nan 0.000 0.560 710 W N -0.679 120.613 121.300 -0.014 0.000 3.047 710 W HA 0.424 5.079 4.660 -0.008 0.000 0.250 710 W C 0.043 176.488 176.519 -0.124 0.000 1.314 710 W CA -1.032 56.274 57.345 -0.066 0.000 1.540 710 W CB 0.115 29.484 29.460 -0.152 0.000 1.127 710 W HN -0.111 nan 8.180 nan 0.000 0.679 711 F N 0.485 120.522 119.950 0.144 0.000 2.394 711 F HA 0.152 4.677 4.527 -0.003 0.000 0.340 711 F C 1.276 177.096 175.800 0.032 0.000 1.105 711 F CA -1.019 57.056 58.000 0.126 0.000 1.124 711 F CB 0.769 39.941 39.000 0.287 0.000 1.145 711 F HN -0.320 nan 8.300 nan 0.000 0.505 712 L N 2.982 124.250 121.223 0.075 0.000 2.013 712 L HA 0.017 4.354 4.340 -0.005 0.000 0.212 712 L C 0.771 177.690 176.870 0.082 0.000 1.073 712 L CA 1.707 56.562 54.840 0.025 0.000 0.753 712 L CB -0.694 41.338 42.059 -0.046 0.000 0.890 712 L HN 0.594 nan 8.230 nan 0.000 0.432 713 A N -1.979 120.922 122.820 0.135 0.000 2.393 713 A HA 0.458 4.775 4.320 -0.005 0.000 0.306 713 A C -1.699 176.004 177.584 0.198 0.000 1.050 713 A CA -0.460 51.647 52.037 0.117 0.000 0.724 713 A CB 0.661 19.677 19.000 0.027 0.000 1.248 713 A HN 0.299 nan 8.150 nan 0.000 0.424 714 W N 3.202 124.474 121.300 -0.048 0.000 2.554 714 W HA 0.396 5.051 4.660 -0.008 0.000 0.324 714 W C -1.642 174.796 176.519 -0.134 0.000 1.018 714 W CA -0.390 56.885 57.345 -0.116 0.000 1.243 714 W CB 1.769 31.169 29.460 -0.101 0.000 1.345 714 W HN 0.799 nan 8.180 nan 0.000 0.441 715 D N 8.186 128.209 120.400 -0.628 0.000 2.380 715 D HA 0.195 4.831 4.640 -0.005 0.000 0.230 715 D C -1.167 174.777 176.300 -0.595 0.000 1.154 715 D CA -2.265 51.450 54.000 -0.474 0.000 0.859 715 D CB 1.755 42.314 40.800 -0.401 0.000 1.045 715 D HN 0.114 nan 8.370 nan 0.000 0.495 716 P HA -0.055 nan 4.420 nan 0.000 0.230 716 P C 0.732 177.831 177.300 -0.336 0.000 1.158 716 P CA 0.589 63.556 63.100 -0.221 0.000 0.769 716 P CB -0.036 31.523 31.700 -0.235 0.000 0.807 717 F N -0.225 119.640 119.950 -0.140 0.000 2.693 717 F HA 0.224 4.748 4.527 -0.006 0.000 0.303 717 F C 1.410 177.080 175.800 -0.216 0.000 1.097 717 F CA -0.657 57.270 58.000 -0.122 0.000 1.330 717 F CB 0.171 39.112 39.000 -0.098 0.000 1.067 717 F HN -0.249 nan 8.300 nan 0.000 0.565 718 K N 1.515 121.734 120.400 -0.301 0.000 2.382 718 K HA 0.014 4.331 4.320 -0.005 0.000 0.275 718 K C -0.533 175.838 176.600 -0.382 0.000 1.009 718 K CA 0.077 55.985 56.287 -0.633 0.000 0.970 718 K CB 0.501 32.187 32.500 -1.358 0.000 0.934 718 K HN 0.075 nan 8.250 nan 0.000 0.479 719 W N 0.000 121.298 121.300 -0.003 0.000 2.388 719 W HA 0.000 4.656 4.660 -0.007 0.000 0.303 719 W CA 0.000 57.360 57.345 0.025 0.000 1.226 719 W CB 0.000 29.481 29.460 0.035 0.000 1.126 719 W HN 0.000 nan 8.180 nan 0.000 0.535