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 1m8v_1_F DATA FIRST_RESID 603 DATA SEQUENCE ERPLDVIHRS LDKDVLVILK KGFEFRGRLI GYDIHLNVVL ADAEMIQDGE DATA SEQUENCE VVKRYGKIVI RGDNVLAISP T 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 603 E HA 0.000 nan 4.350 nan 0.000 0.000 603 E C 0.000 176.591 176.600 -0.016 0.000 0.000 603 E CA 0.000 56.393 56.400 -0.012 0.000 0.000 603 E CB 0.000 29.694 29.700 -0.010 0.000 0.000 604 R N 0.629 121.119 120.500 -0.017 0.000 2.784 604 R HA 0.097 4.437 4.340 0.000 0.000 0.266 604 R C -1.367 174.916 176.300 -0.028 0.000 1.044 604 R CA -0.764 55.324 56.100 -0.020 0.000 1.151 604 R CB 0.014 30.302 30.300 -0.020 0.000 1.037 604 R HN -0.010 nan 8.270 nan 0.000 0.478 605 P HA -0.200 nan 4.420 nan 0.000 0.215 605 P C 0.688 177.944 177.300 -0.073 0.000 1.163 605 P CA 1.478 64.551 63.100 -0.044 0.000 0.894 605 P CB 0.074 31.753 31.700 -0.036 0.000 0.791 606 L N -1.258 119.924 121.223 -0.069 0.000 2.362 606 L HA -0.126 4.215 4.340 0.000 0.000 0.219 606 L C 1.766 178.594 176.870 -0.070 0.000 1.134 606 L CA 1.034 55.812 54.840 -0.104 0.000 0.807 606 L CB -0.793 41.244 42.059 -0.036 0.000 0.927 606 L HN 0.008 nan 8.230 nan 0.000 0.447 607 D N -0.065 120.313 120.400 -0.037 0.000 2.091 607 D HA -0.121 4.519 4.640 0.000 0.000 0.199 607 D C 2.362 178.663 176.300 0.002 0.000 0.980 607 D CA 1.087 55.083 54.000 -0.007 0.000 0.831 607 D CB -0.138 40.655 40.800 -0.013 0.000 0.987 607 D HN 0.076 nan 8.370 nan 0.000 0.460 608 V N 1.394 121.290 119.914 -0.030 0.000 2.343 608 V HA -0.196 3.924 4.120 0.000 0.000 0.247 608 V C 2.513 178.566 176.094 -0.068 0.000 1.051 608 V CA 1.094 63.373 62.300 -0.035 0.000 1.036 608 V CB -0.354 31.446 31.823 -0.039 0.000 0.654 608 V HN 0.177 nan 8.190 nan 0.000 0.451 609 I N -0.561 119.927 120.570 -0.138 0.000 2.394 609 I HA -0.235 3.935 4.170 0.000 0.000 0.251 609 I C 2.461 178.399 176.117 -0.299 0.000 1.136 609 I CA 1.659 62.803 61.300 -0.259 0.000 1.425 609 I CB -0.405 37.345 38.000 -0.417 0.000 1.079 609 I HN 0.398 nan 8.210 nan 0.000 0.425 610 H N 1.156 120.061 119.070 -0.275 0.000 2.333 610 H HA -0.008 4.548 4.556 -0.001 0.000 0.302 610 H C 2.281 177.606 175.328 -0.005 0.000 1.075 610 H CA 1.480 57.481 56.048 -0.078 0.000 1.348 610 H CB 0.154 29.925 29.762 0.015 0.000 1.393 610 H HN 0.025 nan 8.280 nan 0.000 0.509 611 R N -0.254 120.292 120.500 0.076 0.000 2.241 611 R HA -0.039 4.301 4.340 0.000 0.000 0.224 611 R C 1.699 177.985 176.300 -0.023 0.000 1.101 611 R CA 1.078 57.202 56.100 0.040 0.000 0.995 611 R CB 0.080 30.406 30.300 0.044 0.000 0.870 611 R HN 0.239 nan 8.270 nan 0.000 0.463 612 S N 0.619 116.288 115.700 -0.053 0.000 2.562 612 S HA 0.117 4.587 4.470 0.000 0.000 0.221 612 S C 0.619 175.191 174.600 -0.048 0.000 0.975 612 S CA -0.059 58.113 58.200 -0.047 0.000 0.918 612 S CB 0.095 63.263 63.200 -0.053 0.000 0.772 612 S HN 0.203 nan 8.310 nan 0.000 0.531 613 L N 2.968 124.144 121.223 -0.079 0.000 2.584 613 L HA -0.022 4.318 4.340 0.000 0.000 0.272 613 L C 0.220 177.067 176.870 -0.038 0.000 1.195 613 L CA 0.405 55.208 54.840 -0.062 0.000 0.920 613 L CB -0.016 41.966 42.059 -0.129 0.000 1.173 613 L HN 0.270 nan 8.230 nan 0.000 0.489 614 D N 1.904 122.293 120.400 -0.018 0.000 2.947 614 D HA -0.148 4.492 4.640 0.000 0.000 0.224 614 D C -0.091 176.206 176.300 -0.005 0.000 1.132 614 D CA 1.071 55.065 54.000 -0.009 0.000 0.801 614 D CB -0.374 40.419 40.800 -0.012 0.000 1.097 614 D HN 0.581 nan 8.370 nan 0.000 0.431 615 K N -0.195 120.203 120.400 -0.004 0.000 2.433 615 K HA 0.464 4.784 4.320 0.000 0.000 0.252 615 K C -0.926 175.678 176.600 0.006 0.000 1.015 615 K CA -0.776 55.511 56.287 0.000 0.000 0.860 615 K CB 1.380 33.877 32.500 -0.004 0.000 1.359 615 K HN -0.198 nan 8.250 nan 0.000 0.452 616 D N 1.211 121.618 120.400 0.011 0.000 2.256 616 D HA 0.313 4.953 4.640 0.000 0.000 0.250 616 D C -0.922 175.388 176.300 0.017 0.000 1.093 616 D CA -0.191 53.820 54.000 0.019 0.000 0.882 616 D CB 1.302 42.116 40.800 0.023 0.000 1.185 616 D HN 0.268 nan 8.370 nan 0.000 0.437 617 V N 0.123 120.051 119.914 0.024 0.000 3.130 617 V HA 0.670 4.790 4.120 0.000 0.000 0.310 617 V C -1.333 174.784 176.094 0.039 0.000 1.158 617 V CA -1.168 61.145 62.300 0.022 0.000 1.029 617 V CB 1.814 33.643 31.823 0.010 0.000 1.057 617 V HN 0.352 nan 8.190 nan 0.000 0.436 618 L N 2.892 124.135 121.223 0.034 0.000 2.298 618 L HA 0.747 5.087 4.340 0.000 0.000 0.284 618 L C -0.630 176.266 176.870 0.043 0.000 1.013 618 L CA -0.166 54.701 54.840 0.046 0.000 0.824 618 L CB 1.483 43.560 42.059 0.031 0.000 1.221 618 L HN 0.644 nan 8.230 nan 0.000 0.418 619 V N 7.110 127.068 119.914 0.074 0.000 2.318 619 V HA 0.363 4.483 4.120 0.000 0.000 0.271 619 V C 0.371 176.485 176.094 0.034 0.000 1.030 619 V CA -0.345 61.993 62.300 0.064 0.000 0.844 619 V CB 0.873 32.761 31.823 0.108 0.000 1.015 619 V HN 0.591 nan 8.190 nan 0.000 0.460 620 I N 6.372 126.938 120.570 -0.007 0.000 2.337 620 I HA 0.303 4.473 4.170 0.000 0.000 0.291 620 I C 0.167 176.234 176.117 -0.084 0.000 1.046 620 I CA -0.041 61.232 61.300 -0.046 0.000 1.324 620 I CB 0.734 38.716 38.000 -0.030 0.000 1.409 620 I HN 0.392 nan 8.210 nan 0.000 0.494 621 L N 6.367 127.483 121.223 -0.178 0.000 2.469 621 L HA 0.335 4.675 4.340 0.000 0.000 0.253 621 L C 1.379 178.149 176.870 -0.166 0.000 1.143 621 L CA -0.682 54.019 54.840 -0.231 0.000 0.804 621 L CB 0.654 42.403 42.059 -0.518 0.000 1.214 621 L HN 0.575 nan 8.230 nan 0.000 0.476 622 K N 0.108 120.429 120.400 -0.131 0.000 2.076 622 K HA -0.104 4.216 4.320 0.000 0.000 0.204 622 K C 1.829 178.400 176.600 -0.048 0.000 1.051 622 K CA 0.739 56.985 56.287 -0.068 0.000 0.949 622 K CB 0.006 32.481 32.500 -0.041 0.000 0.726 622 K HN 0.273 nan 8.250 nan 0.000 0.443 623 K N 0.032 120.394 120.400 -0.064 0.000 2.059 623 K HA -0.187 4.133 4.320 0.000 0.000 0.212 623 K C 1.324 177.991 176.600 0.112 0.000 1.050 623 K CA 2.183 58.502 56.287 0.053 0.000 0.927 623 K CB -0.269 32.334 32.500 0.173 0.000 0.714 623 K HN 0.396 nan 8.250 nan 0.000 0.447 624 G N -2.331 106.519 108.800 0.084 0.000 3.272 624 G HA2 -0.017 3.943 3.960 0.000 0.000 0.219 624 G HA3 -0.017 3.943 3.960 0.000 0.000 0.219 624 G C 0.209 175.230 174.900 0.202 0.000 0.952 624 G CA -0.047 45.136 45.100 0.138 0.000 0.833 624 G HN 0.285 nan 8.290 nan 0.000 0.608 625 F N 0.978 120.882 119.950 -0.076 0.000 2.629 625 F HA 0.940 5.467 4.527 0.001 0.000 0.386 625 F C 0.084 175.793 175.800 -0.153 0.000 1.135 625 F CA -1.117 56.806 58.000 -0.130 0.000 1.116 625 F CB 0.872 39.755 39.000 -0.194 0.000 1.426 625 F HN 0.178 nan 8.300 nan 0.000 0.501 626 E N -0.189 119.963 120.200 -0.081 0.000 2.392 626 E HA 0.493 4.843 4.350 0.000 0.000 0.279 626 E C -2.189 174.285 176.600 -0.210 0.000 0.964 626 E CA -0.817 55.490 56.400 -0.155 0.000 0.777 626 E CB 2.623 32.301 29.700 -0.037 0.000 1.249 626 E HN 0.519 nan 8.360 nan 0.000 0.449 627 F N 0.678 120.659 119.950 0.051 0.000 2.480 627 F HA 0.526 5.050 4.527 -0.004 0.000 0.329 627 F C 0.280 176.113 175.800 0.055 0.000 1.091 627 F CA -0.864 57.185 58.000 0.082 0.000 0.972 627 F CB 2.246 41.278 39.000 0.052 0.000 1.150 627 F HN 0.236 nan 8.300 nan 0.000 0.467 628 R N 1.904 122.564 120.500 0.267 0.000 2.476 628 R HA 0.757 5.097 4.340 0.000 0.000 0.305 628 R C -0.709 175.680 176.300 0.148 0.000 0.965 628 R CA -0.419 55.775 56.100 0.158 0.000 0.867 628 R CB 1.523 31.887 30.300 0.107 0.000 1.176 628 R HN 0.920 nan 8.270 nan 0.000 0.447 629 G N 2.264 111.127 108.800 0.105 0.000 2.554 629 G HA2 0.209 4.169 3.960 0.000 0.000 0.306 629 G HA3 0.209 4.169 3.960 0.000 0.000 0.306 629 G C -1.763 173.167 174.900 0.049 0.000 1.320 629 G CA -0.930 44.218 45.100 0.080 0.000 0.800 629 G HN 0.489 nan 8.290 nan 0.000 0.481 630 R N -0.013 120.509 120.500 0.037 0.000 2.221 630 R HA 0.455 4.795 4.340 0.000 0.000 0.327 630 R C -0.516 175.793 176.300 0.016 0.000 1.033 630 R CA -0.664 55.450 56.100 0.023 0.000 0.887 630 R CB 0.765 31.077 30.300 0.019 0.000 1.057 630 R HN 0.386 nan 8.270 nan 0.000 0.455 631 L N 7.839 129.070 121.223 0.013 0.000 2.456 631 L HA 0.136 4.476 4.340 0.000 0.000 0.277 631 L C 0.374 177.254 176.870 0.017 0.000 1.124 631 L CA 0.660 55.510 54.840 0.016 0.000 0.880 631 L CB 0.469 42.535 42.059 0.012 0.000 1.192 631 L HN 0.766 nan 8.230 nan 0.000 0.463 632 I N 2.168 122.748 120.570 0.017 0.000 3.947 632 I HA 0.729 4.900 4.170 0.000 0.000 0.327 632 I C 0.381 176.500 176.117 0.004 0.000 1.519 632 I CA -0.067 61.236 61.300 0.006 0.000 1.122 632 I CB 0.051 38.048 38.000 -0.004 0.000 1.146 632 I HN 0.616 nan 8.210 nan 0.000 0.442 633 G N 1.317 110.144 108.800 0.044 0.000 2.361 633 G HA2 0.444 4.404 3.960 0.000 0.000 0.299 633 G HA3 0.444 4.404 3.960 0.000 0.000 0.299 633 G C -1.744 173.223 174.900 0.111 0.000 1.544 633 G CA -0.262 44.842 45.100 0.007 0.000 0.860 633 G HN 0.483 nan 8.290 nan 0.000 0.610 634 Y N -1.028 119.261 120.300 -0.019 0.000 2.852 634 Y HA 0.789 5.337 4.550 -0.002 0.000 0.350 634 Y C -1.532 174.370 175.900 0.004 0.000 1.272 634 Y CA -0.739 57.356 58.100 -0.007 0.000 1.086 634 Y CB 0.989 39.447 38.460 -0.005 0.000 1.408 634 Y HN 1.013 nan 8.280 nan 0.000 0.447 635 D N -0.144 120.357 120.400 0.169 0.000 2.626 635 D HA 0.255 4.895 4.640 0.000 0.000 0.278 635 D C 0.043 176.430 176.300 0.145 0.000 1.211 635 D CA -0.650 53.379 54.000 0.048 0.000 0.903 635 D CB 1.163 41.964 40.800 0.002 0.000 1.408 635 D HN 0.676 nan 8.370 nan 0.000 0.454 636 I N 0.284 120.839 120.570 -0.026 0.000 2.399 636 I HA -0.258 3.912 4.170 0.000 0.000 0.254 636 I C 1.530 177.576 176.117 -0.120 0.000 1.146 636 I CA 1.677 62.919 61.300 -0.097 0.000 1.412 636 I CB -0.345 37.520 38.000 -0.226 0.000 1.076 636 I HN 0.398 nan 8.210 nan 0.000 0.432 637 H N -0.677 118.428 119.070 0.058 0.000 2.548 637 H HA 0.140 4.699 4.556 0.004 0.000 0.268 637 H C 0.936 176.289 175.328 0.041 0.000 0.975 637 H CA 0.540 56.610 56.048 0.037 0.000 1.195 637 H CB 0.246 30.021 29.762 0.022 0.000 1.397 637 H HN 0.221 nan 8.280 nan 0.000 0.572 638 L N 1.119 122.438 121.223 0.160 0.000 4.021 638 L HA -0.198 4.142 4.340 0.000 0.000 0.400 638 L C -0.744 176.192 176.870 0.110 0.000 1.180 638 L CA -0.005 54.905 54.840 0.117 0.000 0.904 638 L CB -1.726 40.373 42.059 0.065 0.000 2.111 638 L HN 0.201 nan 8.230 nan 0.000 0.722 639 N N -0.178 118.605 118.700 0.137 0.000 2.529 639 N HA 0.745 5.485 4.740 0.000 0.000 0.278 639 N C 0.007 175.573 175.510 0.094 0.000 1.146 639 N CA 0.350 53.451 53.050 0.086 0.000 0.980 639 N CB 1.601 40.137 38.487 0.081 0.000 1.124 639 N HN 0.225 nan 8.380 nan 0.000 0.458 640 V N -1.240 118.700 119.914 0.043 0.000 2.962 640 V HA 0.738 4.858 4.120 0.000 0.000 0.313 640 V C -0.496 175.592 176.094 -0.010 0.000 1.099 640 V CA -0.880 61.451 62.300 0.052 0.000 0.971 640 V CB 1.842 33.690 31.823 0.043 0.000 1.028 640 V HN 0.211 nan 8.190 nan 0.000 0.430 641 V N 3.954 123.868 119.914 -0.000 0.000 2.495 641 V HA 0.641 4.761 4.120 0.000 0.000 0.298 641 V C -0.351 175.723 176.094 -0.033 0.000 1.031 641 V CA -0.427 61.849 62.300 -0.039 0.000 0.871 641 V CB 1.407 33.211 31.823 -0.031 0.000 0.988 641 V HN 0.831 nan 8.190 nan 0.000 0.432 642 L N 3.664 124.850 121.223 -0.063 0.000 2.386 642 L HA 0.918 5.259 4.340 0.000 0.000 0.271 642 L C -0.002 176.856 176.870 -0.019 0.000 0.993 642 L CA -0.652 54.168 54.840 -0.034 0.000 0.819 642 L CB 2.089 44.123 42.059 -0.042 0.000 1.294 642 L HN 0.727 nan 8.230 nan 0.000 0.414 643 A N 0.810 123.635 122.820 0.008 0.000 2.337 643 A HA 0.621 4.941 4.320 0.000 0.000 0.331 643 A C -0.533 177.078 177.584 0.044 0.000 1.137 643 A CA -0.418 51.632 52.037 0.022 0.000 0.807 643 A CB 0.635 19.644 19.000 0.015 0.000 1.250 643 A HN 0.872 nan 8.150 nan 0.000 0.468 644 D N -0.597 119.837 120.400 0.057 0.000 2.735 644 D HA -0.142 4.499 4.640 0.000 0.000 0.235 644 D C 0.223 176.579 176.300 0.094 0.000 1.175 644 D CA 1.497 55.537 54.000 0.067 0.000 0.683 644 D CB -1.325 39.502 40.800 0.046 0.000 1.008 644 D HN 1.005 nan 8.370 nan 0.000 0.416 645 A N 0.784 123.688 122.820 0.140 0.000 2.295 645 A HA 0.625 4.945 4.320 0.000 0.000 0.318 645 A C 0.269 178.026 177.584 0.288 0.000 1.134 645 A CA -0.477 51.683 52.037 0.205 0.000 0.827 645 A CB 1.410 20.520 19.000 0.183 0.000 1.136 645 A HN 0.147 nan 8.150 nan 0.000 0.493 646 E N 1.147 121.534 120.200 0.313 0.000 2.224 646 E HA 0.306 4.656 4.350 0.000 0.000 0.265 646 E C -1.032 175.785 176.600 0.361 0.000 0.878 646 E CA -0.371 56.194 56.400 0.275 0.000 0.759 646 E CB 2.047 31.832 29.700 0.142 0.000 1.164 646 E HN 0.726 nan 8.360 nan 0.000 0.414 647 M N 4.741 124.554 119.600 0.356 0.000 2.146 647 M HA 0.322 4.802 4.480 0.000 0.000 0.352 647 M C -1.245 175.060 176.300 0.008 0.000 1.343 647 M CA 0.069 55.435 55.300 0.111 0.000 1.115 647 M CB 0.251 32.984 32.600 0.222 0.000 1.657 647 M HN 0.514 nan 8.290 nan 0.000 0.471 648 I N 4.756 125.300 120.570 -0.045 0.000 2.418 648 I HA 0.169 4.340 4.170 0.000 0.000 0.287 648 I C 0.310 176.423 176.117 -0.007 0.000 1.008 648 I CA -0.359 60.933 61.300 -0.013 0.000 1.104 648 I CB 2.039 40.046 38.000 0.011 0.000 1.264 648 I HN 0.812 nan 8.210 nan 0.000 0.438 649 Q N 4.371 124.154 119.800 -0.029 0.000 1.994 649 Q HA 0.053 4.393 4.340 0.000 0.000 0.197 649 Q C -0.248 175.752 176.000 -0.001 0.000 0.981 649 Q CA 0.730 56.516 55.803 -0.030 0.000 0.838 649 Q CB 0.573 29.258 28.738 -0.090 0.000 0.904 649 Q HN 0.564 nan 8.270 nan 0.000 0.460 650 D N -0.188 120.205 120.400 -0.013 0.000 2.736 650 D HA 0.225 4.866 4.640 0.000 0.000 0.293 650 D C -0.154 176.144 176.300 -0.003 0.000 1.241 650 D CA 0.376 54.373 54.000 -0.005 0.000 0.965 650 D CB 0.650 41.444 40.800 -0.010 0.000 0.992 650 D HN 0.711 nan 8.370 nan 0.000 0.510 651 G N 2.420 111.222 108.800 0.002 0.000 2.187 651 G HA2 -0.299 3.662 3.960 0.000 0.000 0.261 651 G HA3 -0.299 3.662 3.960 0.000 0.000 0.261 651 G C 0.082 174.983 174.900 0.001 0.000 1.000 651 G CA 0.573 45.675 45.100 0.004 0.000 0.718 651 G HN 0.575 nan 8.290 nan 0.000 0.519 652 E N -0.841 119.357 120.200 -0.005 0.000 2.234 652 E HA 0.576 4.927 4.350 0.000 0.000 0.266 652 E C -0.333 176.261 176.600 -0.010 0.000 0.877 652 E CA -1.280 55.115 56.400 -0.009 0.000 0.758 652 E CB 2.400 32.090 29.700 -0.016 0.000 1.170 652 E HN 0.117 nan 8.360 nan 0.000 0.415 653 V N 4.139 124.050 119.914 -0.004 0.000 2.359 653 V HA -0.047 4.073 4.120 0.000 0.000 0.248 653 V C 1.268 177.351 176.094 -0.018 0.000 1.091 653 V CA 0.236 62.536 62.300 0.000 0.000 1.103 653 V CB 0.069 31.896 31.823 0.007 0.000 1.176 653 V HN 0.736 nan 8.190 nan 0.000 0.488 654 V N 1.947 121.843 119.914 -0.029 0.000 3.406 654 V HA 0.336 4.457 4.120 0.000 0.000 0.263 654 V C 0.616 176.676 176.094 -0.057 0.000 1.172 654 V CA 0.883 63.153 62.300 -0.049 0.000 1.140 654 V CB -0.445 31.332 31.823 -0.077 0.000 0.784 654 V HN 0.723 nan 8.190 nan 0.000 0.467 655 K N -0.349 120.023 120.400 -0.047 0.000 2.642 655 K HA 0.624 4.944 4.320 0.000 0.000 0.290 655 K C -1.327 175.172 176.600 -0.167 0.000 1.006 655 K CA -0.784 55.424 56.287 -0.133 0.000 0.869 655 K CB 2.069 34.494 32.500 -0.125 0.000 1.499 655 K HN 0.245 nan 8.250 nan 0.000 0.403 656 R N 1.375 121.632 120.500 -0.406 0.000 2.740 656 R HA 0.482 4.822 4.340 0.000 0.000 0.273 656 R C -1.671 174.295 176.300 -0.557 0.000 0.998 656 R CA -0.925 55.001 56.100 -0.291 0.000 0.900 656 R CB 1.771 32.006 30.300 -0.109 0.000 1.223 656 R HN 0.491 nan 8.270 nan 0.000 0.466 657 Y N -1.334 119.008 120.300 0.070 0.000 2.401 657 Y HA 0.261 4.812 4.550 0.002 0.000 0.330 657 Y C 1.051 176.962 175.900 0.019 0.000 1.071 657 Y CA -0.941 57.181 58.100 0.037 0.000 1.049 657 Y CB 1.917 40.388 38.460 0.020 0.000 1.239 657 Y HN 0.864 nan 8.280 nan 0.000 0.437 658 G N 1.725 110.612 108.800 0.145 0.000 2.450 658 G HA2 -0.126 3.834 3.960 0.000 0.000 0.220 658 G HA3 -0.126 3.834 3.960 0.000 0.000 0.220 658 G C 0.182 175.125 174.900 0.073 0.000 1.130 658 G CA 0.827 45.978 45.100 0.085 0.000 0.760 658 G HN 0.433 nan 8.290 nan 0.000 0.557 659 K N -1.006 119.439 120.400 0.075 0.000 2.557 659 K HA 0.599 4.920 4.320 0.000 0.000 0.257 659 K C -2.147 174.431 176.600 -0.037 0.000 0.933 659 K CA -0.786 55.510 56.287 0.015 0.000 0.820 659 K CB 1.881 34.382 32.500 0.003 0.000 1.330 659 K HN 0.043 nan 8.250 nan 0.000 0.432 660 I N 3.319 123.814 120.570 -0.124 0.000 2.827 660 I HA 0.414 4.585 4.170 0.000 0.000 0.298 660 I C -1.606 174.373 176.117 -0.230 0.000 1.235 660 I CA -0.963 60.183 61.300 -0.257 0.000 1.021 660 I CB 2.232 39.906 38.000 -0.544 0.000 1.259 660 I HN 0.360 nan 8.210 nan 0.000 0.427 661 V N 7.760 127.545 119.914 -0.215 0.000 2.334 661 V HA 0.433 4.553 4.120 0.000 0.000 0.281 661 V C -0.032 175.951 176.094 -0.186 0.000 1.016 661 V CA -0.378 61.828 62.300 -0.157 0.000 0.832 661 V CB 1.238 33.002 31.823 -0.098 0.000 0.999 661 V HN 0.415 nan 8.190 nan 0.000 0.439 662 I N 4.875 125.339 120.570 -0.176 0.000 2.312 662 I HA 0.418 4.588 4.170 0.000 0.000 0.290 662 I C 0.724 176.799 176.117 -0.071 0.000 1.008 662 I CA -0.476 60.731 61.300 -0.155 0.000 1.226 662 I CB 0.965 38.861 38.000 -0.174 0.000 1.371 662 I HN 0.553 nan 8.210 nan 0.000 0.468 663 R N 4.499 124.965 120.500 -0.056 0.000 2.473 663 R HA 0.012 4.352 4.340 0.000 0.000 0.315 663 R C 1.448 177.738 176.300 -0.016 0.000 0.972 663 R CA 0.458 56.539 56.100 -0.033 0.000 1.047 663 R CB 0.605 30.883 30.300 -0.036 0.000 0.932 663 R HN 0.899 nan 8.270 nan 0.000 0.411 664 G N 3.233 112.038 108.800 0.008 0.000 2.507 664 G HA2 -0.375 3.586 3.960 0.000 0.000 0.221 664 G HA3 -0.375 3.586 3.960 0.000 0.000 0.221 664 G C 0.967 175.873 174.900 0.010 0.000 1.119 664 G CA 1.163 46.278 45.100 0.025 0.000 0.751 664 G HN 0.875 nan 8.290 nan 0.000 0.574 665 D N 0.355 120.752 120.400 -0.004 0.000 2.309 665 D HA -0.072 4.568 4.640 0.000 0.000 0.212 665 D C 1.831 178.123 176.300 -0.013 0.000 0.968 665 D CA 0.877 54.872 54.000 -0.009 0.000 0.882 665 D CB -0.082 40.705 40.800 -0.022 0.000 0.918 665 D HN 0.269 nan 8.370 nan 0.000 0.503 666 N N -0.307 118.382 118.700 -0.018 0.000 2.280 666 N HA 0.033 4.773 4.740 0.000 0.000 0.192 666 N C -0.528 174.955 175.510 -0.045 0.000 1.109 666 N CA 0.019 53.050 53.050 -0.032 0.000 0.855 666 N CB 1.142 39.610 38.487 -0.033 0.000 0.974 666 N HN 0.077 nan 8.380 nan 0.000 0.482 667 V N 2.502 122.399 119.914 -0.027 0.000 2.498 667 V HA 0.097 4.217 4.120 0.000 0.000 0.279 667 V C 1.376 177.454 176.094 -0.026 0.000 1.048 667 V CA -0.265 62.020 62.300 -0.026 0.000 0.967 667 V CB 2.149 33.966 31.823 -0.009 0.000 0.988 667 V HN 0.127 nan 8.190 nan 0.000 0.473 668 L N 4.100 125.303 121.223 -0.034 0.000 2.269 668 L HA 0.567 4.907 4.340 0.000 0.000 0.200 668 L C 0.580 177.439 176.870 -0.020 0.000 1.069 668 L CA 1.639 56.462 54.840 -0.028 0.000 0.804 668 L CB 0.450 42.488 42.059 -0.036 0.000 0.987 668 L HN 0.779 nan 8.230 nan 0.000 0.468 669 A N -0.303 122.505 122.820 -0.020 0.000 2.599 669 A HA 0.597 4.917 4.320 0.000 0.000 0.294 669 A C -1.403 176.174 177.584 -0.012 0.000 1.055 669 A CA -0.523 51.505 52.037 -0.015 0.000 0.683 669 A CB 0.861 19.853 19.000 -0.014 0.000 1.278 669 A HN 0.095 nan 8.150 nan 0.000 0.412 670 I N 0.933 121.495 120.570 -0.014 0.000 2.509 670 I HA 0.670 4.841 4.170 0.000 0.000 0.293 670 I C 0.014 176.124 176.117 -0.013 0.000 1.020 670 I CA -0.654 60.640 61.300 -0.011 0.000 1.088 670 I CB 2.240 40.228 38.000 -0.020 0.000 1.267 670 I HN 0.558 nan 8.210 nan 0.000 0.430 671 S N 6.375 122.072 115.700 -0.005 0.000 2.571 671 S HA 0.608 5.078 4.470 0.000 0.000 0.284 671 S C -2.831 171.767 174.600 -0.002 0.000 1.128 671 S CA -1.346 56.851 58.200 -0.006 0.000 0.970 671 S CB 1.918 65.117 63.200 -0.002 0.000 1.039 671 S HN 0.210 nan 8.310 nan 0.000 0.485 672 P HA 0.264 nan 4.420 nan 0.000 0.282 672 P C -0.205 177.096 177.300 0.001 0.000 1.262 672 P CA -0.188 62.910 63.100 -0.004 0.000 0.773 672 P CB 0.929 32.623 31.700 -0.009 0.000 0.879 673 T N 0.000 114.558 114.554 0.006 0.000 0.000 673 T HA 0.000 4.350 4.350 0.000 0.000 0.000 673 T CA 0.000 62.105 62.100 0.008 0.000 0.000 673 T CB 0.000 68.876 68.868 0.014 0.000 0.000 673 T HN 0.000 nan 8.240 nan 0.000 0.000