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 2o6v_1_G DATA FIRST_RESID 601 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRGG 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 601 M HA 0.000 nan 4.480 nan 0.000 0.000 601 M C 0.000 176.229 176.300 -0.118 0.000 0.000 601 M CA 0.000 55.253 55.300 -0.078 0.000 0.000 601 M CB 0.000 32.557 32.600 -0.072 0.000 0.000 602 Q N 5.517 125.221 119.800 -0.160 0.000 2.342 602 Q HA 0.871 5.212 4.340 0.001 0.000 0.267 602 Q C -1.714 174.044 176.000 -0.403 0.000 1.038 602 Q CA -0.763 54.878 55.803 -0.270 0.000 0.832 602 Q CB 2.090 30.659 28.738 -0.283 0.000 1.323 602 Q HN 0.755 nan 8.270 nan 0.000 0.448 603 I N -1.252 119.017 120.570 -0.502 0.000 3.174 603 I HA 0.661 4.832 4.170 0.001 0.000 0.313 603 I C -1.470 174.232 176.117 -0.692 0.000 1.155 603 I CA -1.351 59.634 61.300 -0.526 0.000 0.977 603 I CB 1.941 39.797 38.000 -0.241 0.000 1.248 603 I HN 0.522 nan 8.210 nan 0.000 0.453 604 F N 1.759 121.685 119.950 -0.040 0.000 2.538 604 F HA 0.763 5.290 4.527 0.000 0.000 0.325 604 F C -0.337 175.420 175.800 -0.071 0.000 1.066 604 F CA -1.108 56.864 58.000 -0.048 0.000 0.946 604 F CB 2.180 41.153 39.000 -0.045 0.000 1.199 604 F HN 0.094 nan 8.300 nan 0.000 0.473 605 V N 2.365 122.342 119.914 0.105 0.000 2.443 605 V HA 0.398 4.519 4.120 0.001 0.000 0.293 605 V C -0.591 175.500 176.094 -0.006 0.000 1.021 605 V CA -1.132 61.175 62.300 0.011 0.000 0.848 605 V CB 1.622 33.446 31.823 0.003 0.000 0.998 605 V HN 0.666 nan 8.190 nan 0.000 0.424 606 K N 2.432 122.770 120.400 -0.103 0.000 2.207 606 K HA 0.686 5.006 4.320 0.001 0.000 0.255 606 K C 0.185 176.812 176.600 0.045 0.000 0.941 606 K CA -0.637 55.612 56.287 -0.063 0.000 0.825 606 K CB 2.300 34.717 32.500 -0.138 0.000 1.119 606 K HN 0.809 nan 8.250 nan 0.000 0.430 607 T N -1.243 113.358 114.554 0.079 0.000 2.847 607 T HA 0.271 4.621 4.350 0.001 0.000 0.279 607 T C 1.047 175.832 174.700 0.141 0.000 0.984 607 T CA -0.801 61.360 62.100 0.102 0.000 0.988 607 T CB 0.441 69.344 68.868 0.058 0.000 1.040 607 T HN 0.437 nan 8.240 nan 0.000 0.528 608 L N 1.120 122.404 121.223 0.102 0.000 2.645 608 L HA 0.167 4.508 4.340 0.001 0.000 0.234 608 L C 1.864 178.758 176.870 0.039 0.000 1.165 608 L CA 0.244 55.122 54.840 0.063 0.000 0.944 608 L CB -0.772 41.296 42.059 0.016 0.000 1.149 608 L HN 1.007 nan 8.230 nan 0.000 0.446 609 T N -5.373 109.207 114.554 0.044 0.000 3.084 609 T HA 0.375 4.725 4.350 0.001 0.000 0.270 609 T C 1.300 176.016 174.700 0.028 0.000 1.008 609 T CA 0.369 62.486 62.100 0.028 0.000 0.900 609 T CB 1.071 69.952 68.868 0.023 0.000 1.084 609 T HN 0.345 nan 8.240 nan 0.000 0.538 610 G N 1.709 110.532 108.800 0.038 0.000 2.258 610 G HA2 -0.250 3.710 3.960 0.001 0.000 0.233 610 G HA3 -0.250 3.710 3.960 0.001 0.000 0.233 610 G C 0.037 174.950 174.900 0.023 0.000 1.006 610 G CA 0.022 45.139 45.100 0.029 0.000 0.620 610 G HN 0.758 nan 8.290 nan 0.000 0.511 611 K N 1.485 121.900 120.400 0.025 0.000 2.382 611 K HA 0.471 4.791 4.320 0.001 0.000 0.275 611 K C -0.688 175.925 176.600 0.022 0.000 1.009 611 K CA 0.745 57.045 56.287 0.021 0.000 0.970 611 K CB 0.229 32.742 32.500 0.022 0.000 0.934 611 K HN 0.151 nan 8.250 nan 0.000 0.479 612 T N 4.905 119.471 114.554 0.021 0.000 2.881 612 T HA 0.426 4.776 4.350 0.001 0.000 0.290 612 T C -0.536 174.199 174.700 0.058 0.000 1.000 612 T CA -0.731 61.388 62.100 0.032 0.000 0.978 612 T CB 0.638 69.510 68.868 0.007 0.000 0.997 612 T HN 0.605 nan 8.240 nan 0.000 0.443 613 I N -0.225 120.391 120.570 0.076 0.000 2.569 613 I HA 0.759 4.930 4.170 0.001 0.000 0.296 613 I C -0.363 175.816 176.117 0.104 0.000 1.028 613 I CA -0.779 60.565 61.300 0.073 0.000 1.082 613 I CB 2.243 40.265 38.000 0.036 0.000 1.264 613 I HN 0.349 nan 8.210 nan 0.000 0.429 614 T N 6.315 120.921 114.554 0.086 0.000 2.928 614 T HA 0.738 5.088 4.350 0.001 0.000 0.284 614 T C -0.288 174.376 174.700 -0.060 0.000 1.008 614 T CA -0.530 61.578 62.100 0.015 0.000 1.057 614 T CB 1.505 70.403 68.868 0.050 0.000 1.018 614 T HN 0.444 nan 8.240 nan 0.000 0.493 615 L N 1.603 122.741 121.223 -0.142 0.000 2.472 615 L HA 0.480 4.820 4.340 0.001 0.000 0.260 615 L C -0.796 175.994 176.870 -0.134 0.000 0.963 615 L CA -1.069 53.705 54.840 -0.110 0.000 0.829 615 L CB 2.569 44.573 42.059 -0.090 0.000 1.348 615 L HN 0.480 nan 8.230 nan 0.000 0.408 616 E N 1.945 122.089 120.200 -0.093 0.000 2.167 616 E HA 0.537 4.888 4.350 0.001 0.000 0.284 616 E C -0.782 175.773 176.600 -0.075 0.000 1.016 616 E CA -0.133 56.216 56.400 -0.086 0.000 0.817 616 E CB 1.604 31.267 29.700 -0.061 0.000 1.080 616 E HN 0.371 nan 8.360 nan 0.000 0.397 617 V N -0.196 119.669 119.914 -0.082 0.000 3.181 617 V HA 0.653 4.773 4.120 0.001 0.000 0.308 617 V C -0.740 175.317 176.094 -0.061 0.000 1.214 617 V CA -1.082 61.177 62.300 -0.068 0.000 1.053 617 V CB 2.372 34.148 31.823 -0.078 0.000 1.069 617 V HN 0.347 nan 8.190 nan 0.000 0.441 618 E N 0.940 121.110 120.200 -0.050 0.000 2.244 618 E HA 0.499 4.849 4.350 0.001 0.000 0.266 618 E C -2.362 174.212 176.600 -0.043 0.000 0.914 618 E CA -2.227 54.147 56.400 -0.043 0.000 0.794 618 E CB 2.199 31.880 29.700 -0.033 0.000 1.210 618 E HN 0.482 nan 8.360 nan 0.000 0.414 619 P HA -0.059 nan 4.420 nan 0.000 0.222 619 P C 0.730 178.011 177.300 -0.033 0.000 1.147 619 P CA 1.078 64.155 63.100 -0.039 0.000 0.790 619 P CB 0.376 32.056 31.700 -0.033 0.000 0.780 620 S N -1.669 114.014 115.700 -0.029 0.000 2.522 620 S HA -0.010 4.460 4.470 0.001 0.000 0.227 620 S C 0.751 175.338 174.600 -0.022 0.000 0.986 620 S CA 0.366 58.551 58.200 -0.025 0.000 0.929 620 S CB -0.665 62.522 63.200 -0.022 0.000 0.769 620 S HN 0.199 nan 8.310 nan 0.000 0.529 621 D N 3.227 123.612 120.400 -0.025 0.000 2.414 621 D HA 0.172 4.812 4.640 0.001 0.000 0.242 621 D C 0.694 176.987 176.300 -0.012 0.000 1.129 621 D CA 0.521 54.508 54.000 -0.021 0.000 0.885 621 D CB 1.019 41.802 40.800 -0.029 0.000 1.198 621 D HN 0.329 nan 8.370 nan 0.000 0.437 622 T N -1.047 113.504 114.554 -0.004 0.000 2.912 622 T HA 0.257 4.607 4.350 0.001 0.000 0.280 622 T C 1.794 176.505 174.700 0.018 0.000 0.989 622 T CA -0.896 61.211 62.100 0.013 0.000 0.995 622 T CB 0.881 69.756 68.868 0.011 0.000 1.077 622 T HN 0.083 nan 8.240 nan 0.000 0.531 623 I N 1.441 122.037 120.570 0.043 0.000 2.208 623 I HA -0.168 4.003 4.170 0.001 0.000 0.245 623 I C 2.589 178.716 176.117 0.017 0.000 1.097 623 I CA 1.774 63.095 61.300 0.035 0.000 1.363 623 I CB -1.681 36.357 38.000 0.064 0.000 1.051 623 I HN 0.902 nan 8.210 nan 0.000 0.413 624 E N 0.823 121.034 120.200 0.019 0.000 2.110 624 E HA -0.239 4.111 4.350 0.001 0.000 0.193 624 E C 1.760 178.362 176.600 0.003 0.000 0.988 624 E CA 1.366 57.773 56.400 0.011 0.000 0.804 624 E CB -0.490 29.217 29.700 0.012 0.000 0.745 624 E HN 0.419 nan 8.360 nan 0.000 0.458 625 N N 0.770 119.471 118.700 0.000 0.000 2.188 625 N HA -0.094 4.646 4.740 0.001 0.000 0.184 625 N C 1.849 177.351 175.510 -0.012 0.000 1.018 625 N CA 1.081 54.127 53.050 -0.007 0.000 0.858 625 N CB -0.208 38.273 38.487 -0.010 0.000 0.989 625 N HN 0.068 nan 8.380 nan 0.000 0.426 626 V N 1.243 121.149 119.914 -0.013 0.000 2.427 626 V HA -0.162 3.958 4.120 0.001 0.000 0.248 626 V C 2.037 178.122 176.094 -0.014 0.000 1.051 626 V CA 1.373 63.661 62.300 -0.021 0.000 1.048 626 V CB -0.326 31.479 31.823 -0.029 0.000 0.666 626 V HN 0.312 nan 8.190 nan 0.000 0.456 627 K N 0.449 120.845 120.400 -0.007 0.000 2.097 627 K HA -0.114 4.207 4.320 0.001 0.000 0.206 627 K C 2.320 178.918 176.600 -0.003 0.000 1.049 627 K CA 1.439 57.725 56.287 -0.002 0.000 0.933 627 K CB -0.402 32.100 32.500 0.003 0.000 0.717 627 K HN 0.470 nan 8.250 nan 0.000 0.442 628 A N 1.964 124.782 122.820 -0.004 0.000 1.933 628 A HA -0.195 4.125 4.320 0.001 0.000 0.218 628 A C 1.906 179.486 177.584 -0.007 0.000 1.175 628 A CA 1.506 53.541 52.037 -0.004 0.000 0.628 628 A CB -0.263 18.734 19.000 -0.005 0.000 0.814 628 A HN 0.200 nan 8.150 nan 0.000 0.444 629 K N -0.527 119.866 120.400 -0.011 0.000 2.097 629 K HA 0.008 4.329 4.320 0.001 0.000 0.205 629 K C 1.724 178.318 176.600 -0.011 0.000 1.050 629 K CA 1.393 57.672 56.287 -0.014 0.000 0.938 629 K CB -0.297 32.190 32.500 -0.022 0.000 0.718 629 K HN 0.529 nan 8.250 nan 0.000 0.442 630 I N 1.135 121.700 120.570 -0.009 0.000 2.394 630 I HA -0.279 3.892 4.170 0.001 0.000 0.251 630 I C 2.767 178.883 176.117 -0.001 0.000 1.136 630 I CA 1.078 62.375 61.300 -0.004 0.000 1.425 630 I CB -0.181 37.818 38.000 -0.002 0.000 1.079 630 I HN 0.281 nan 8.210 nan 0.000 0.425 631 Q N 0.895 120.694 119.800 -0.001 0.000 2.084 631 Q HA -0.284 4.056 4.340 0.001 0.000 0.202 631 Q C 1.983 177.983 176.000 -0.000 0.000 0.978 631 Q CA 1.903 57.706 55.803 0.001 0.000 0.844 631 Q CB -0.125 28.613 28.738 0.001 0.000 0.898 631 Q HN 0.441 nan 8.270 nan 0.000 0.426 632 D N -0.068 120.331 120.400 -0.002 0.000 2.144 632 D HA -0.154 4.486 4.640 0.001 0.000 0.199 632 D C 1.435 177.734 176.300 -0.002 0.000 0.984 632 D CA 1.094 55.092 54.000 -0.003 0.000 0.834 632 D CB 0.244 41.041 40.800 -0.006 0.000 0.955 632 D HN 0.288 nan 8.370 nan 0.000 0.465 633 K N -0.295 120.104 120.400 -0.002 0.000 2.168 633 K HA 0.018 4.339 4.320 0.001 0.000 0.201 633 K C 1.841 178.443 176.600 0.003 0.000 1.049 633 K CA 0.435 56.722 56.287 0.000 0.000 0.974 633 K CB 0.375 32.874 32.500 -0.001 0.000 0.792 633 K HN -0.031 nan 8.250 nan 0.000 0.463 634 E N -0.522 119.680 120.200 0.004 0.000 2.415 634 E HA 0.054 4.404 4.350 0.001 0.000 0.197 634 E C 1.056 177.659 176.600 0.006 0.000 1.007 634 E CA 0.565 56.969 56.400 0.006 0.000 0.890 634 E CB 1.027 30.732 29.700 0.008 0.000 0.891 634 E HN 0.476 nan 8.360 nan 0.000 0.496 635 G N 1.768 110.570 108.800 0.004 0.000 2.176 635 G HA2 -0.287 3.673 3.960 0.001 0.000 0.253 635 G HA3 -0.287 3.673 3.960 0.001 0.000 0.253 635 G C 0.384 175.287 174.900 0.005 0.000 0.979 635 G CA 0.264 45.367 45.100 0.004 0.000 0.641 635 G HN 0.256 nan 8.290 nan 0.000 0.530 636 I N 2.311 122.884 120.570 0.006 0.000 2.452 636 I HA 0.248 4.419 4.170 0.001 0.000 0.287 636 I C -1.864 174.257 176.117 0.006 0.000 1.079 636 I CA -1.973 59.331 61.300 0.007 0.000 1.387 636 I CB 0.925 38.930 38.000 0.008 0.000 1.404 636 I HN -0.133 nan 8.210 nan 0.000 0.522 637 P HA 0.063 nan 4.420 nan 0.000 0.267 637 P C -2.002 175.302 177.300 0.006 0.000 1.209 637 P CA -0.891 62.212 63.100 0.005 0.000 0.763 637 P CB 0.306 32.010 31.700 0.005 0.000 0.816 638 P HA -0.268 nan 4.420 nan 0.000 0.217 638 P C 1.140 178.445 177.300 0.008 0.000 1.162 638 P CA 1.697 64.801 63.100 0.006 0.000 0.901 638 P CB -0.302 31.401 31.700 0.005 0.000 0.793 639 D N -0.730 119.675 120.400 0.008 0.000 2.351 639 D HA -0.209 4.432 4.640 0.001 0.000 0.216 639 D C 1.470 177.776 176.300 0.009 0.000 0.968 639 D CA 1.013 55.018 54.000 0.009 0.000 0.899 639 D CB -0.479 40.325 40.800 0.008 0.000 0.907 639 D HN 0.337 nan 8.370 nan 0.000 0.514 640 Q N -0.314 119.491 119.800 0.009 0.000 2.402 640 Q HA 0.062 4.402 4.340 0.001 0.000 0.206 640 Q C 0.460 176.467 176.000 0.012 0.000 0.919 640 Q CA 0.119 55.928 55.803 0.010 0.000 0.923 640 Q CB 0.445 29.189 28.738 0.009 0.000 1.048 640 Q HN 0.439 nan 8.270 nan 0.000 0.515 641 Q N 0.779 120.586 119.800 0.012 0.000 2.293 641 Q HA 0.261 4.602 4.340 0.001 0.000 0.251 641 Q C -0.477 175.532 176.000 0.015 0.000 0.930 641 Q CA 0.129 55.941 55.803 0.014 0.000 0.893 641 Q CB 0.878 29.624 28.738 0.012 0.000 1.215 641 Q HN -0.143 nan 8.270 nan 0.000 0.425 642 R N 2.634 123.146 120.500 0.019 0.000 2.521 642 R HA 0.360 4.701 4.340 0.001 0.000 0.295 642 R C -1.130 175.185 176.300 0.025 0.000 1.183 642 R CA -0.360 55.751 56.100 0.019 0.000 0.957 642 R CB 0.659 30.970 30.300 0.018 0.000 1.171 642 R HN 0.615 nan 8.270 nan 0.000 0.494 643 L N 4.178 125.410 121.223 0.016 0.000 2.371 643 L HA 0.486 4.827 4.340 0.001 0.000 0.272 643 L C 0.226 177.109 176.870 0.022 0.000 1.124 643 L CA -0.377 54.474 54.840 0.019 0.000 0.816 643 L CB 0.691 42.746 42.059 -0.007 0.000 1.129 643 L HN 0.364 nan 8.230 nan 0.000 0.448 644 I N 2.885 123.499 120.570 0.073 0.000 2.509 644 I HA 0.441 4.611 4.170 0.001 0.000 0.293 644 I C -0.932 175.300 176.117 0.193 0.000 1.020 644 I CA -0.245 61.112 61.300 0.095 0.000 1.088 644 I CB 2.103 40.168 38.000 0.108 0.000 1.267 644 I HN 0.284 nan 8.210 nan 0.000 0.430 645 F N 5.281 125.186 119.950 -0.076 0.000 2.588 645 F HA 0.640 5.167 4.527 0.000 0.000 0.314 645 F C 0.435 176.204 175.800 -0.051 0.000 1.134 645 F CA -0.397 57.564 58.000 -0.066 0.000 0.961 645 F CB 1.959 40.863 39.000 -0.159 0.000 1.239 645 F HN 0.643 nan 8.300 nan 0.000 0.448 646 A N 3.291 125.762 122.820 -0.583 0.000 2.905 646 A HA 0.156 4.477 4.320 0.001 0.000 0.260 646 A C 1.631 179.109 177.584 -0.176 0.000 1.398 646 A CA 1.506 53.297 52.037 -0.409 0.000 0.840 646 A CB -2.215 16.584 19.000 -0.336 0.000 1.059 646 A HN 2.727 nan 8.150 nan 0.000 0.647 647 G N -1.803 106.923 108.800 -0.123 0.000 2.159 647 G HA2 -0.164 3.796 3.960 0.001 0.000 0.256 647 G HA3 -0.164 3.796 3.960 0.001 0.000 0.256 647 G C -0.035 174.836 174.900 -0.049 0.000 0.977 647 G CA 1.531 46.582 45.100 -0.080 0.000 0.652 647 G HN 2.239 nan 8.290 nan 0.000 0.531 648 K N -0.837 119.541 120.400 -0.037 0.000 2.444 648 K HA 0.721 5.041 4.320 0.001 0.000 0.252 648 K C -0.323 176.266 176.600 -0.018 0.000 0.993 648 K CA -1.097 55.179 56.287 -0.017 0.000 0.847 648 K CB 1.497 33.996 32.500 -0.002 0.000 1.340 648 K HN 0.068 nan 8.250 nan 0.000 0.446 649 Q N 1.801 121.596 119.800 -0.008 0.000 2.297 649 Q HA 0.186 4.527 4.340 0.001 0.000 0.267 649 Q C -0.789 175.187 176.000 -0.040 0.000 1.006 649 Q CA -0.359 55.437 55.803 -0.011 0.000 0.896 649 Q CB 0.602 29.345 28.738 0.008 0.000 1.186 649 Q HN 0.472 nan 8.270 nan 0.000 0.392 650 L N 3.571 124.737 121.223 -0.094 0.000 2.371 650 L HA 0.213 4.553 4.340 0.001 0.000 0.272 650 L C -0.004 176.881 176.870 0.024 0.000 1.124 650 L CA -0.126 54.605 54.840 -0.182 0.000 0.816 650 L CB 0.879 42.765 42.059 -0.287 0.000 1.129 650 L HN 0.624 nan 8.230 nan 0.000 0.448 651 E N 1.233 121.539 120.200 0.177 0.000 2.249 651 E HA 0.054 4.405 4.350 0.001 0.000 0.280 651 E C 0.075 176.754 176.600 0.131 0.000 1.016 651 E CA -0.589 55.900 56.400 0.148 0.000 0.830 651 E CB 1.325 31.121 29.700 0.160 0.000 1.081 651 E HN 0.441 nan 8.360 nan 0.000 0.395 652 D N 2.832 123.278 120.400 0.077 0.000 2.160 652 D HA -0.197 4.443 4.640 0.001 0.000 0.189 652 D C 1.842 178.176 176.300 0.056 0.000 1.003 652 D CA 1.790 55.824 54.000 0.057 0.000 0.846 652 D CB -0.309 40.513 40.800 0.036 0.000 0.949 652 D HN 0.727 nan 8.370 nan 0.000 0.446 653 G N 0.819 109.647 108.800 0.047 0.000 2.498 653 G HA2 -0.181 3.780 3.960 0.001 0.000 0.219 653 G HA3 -0.181 3.780 3.960 0.001 0.000 0.219 653 G C 0.860 175.774 174.900 0.023 0.000 1.119 653 G CA 0.151 45.269 45.100 0.029 0.000 0.766 653 G HN 0.084 nan 8.290 nan 0.000 0.552 654 R N 0.847 121.377 120.500 0.051 0.000 2.539 654 R HA 0.287 4.628 4.340 0.001 0.000 0.275 654 R C 0.629 176.953 176.300 0.040 0.000 1.077 654 R CA -0.038 56.069 56.100 0.011 0.000 1.097 654 R CB 0.373 30.665 30.300 -0.013 0.000 1.018 654 R HN 0.241 nan 8.270 nan 0.000 0.483 655 T N -1.554 112.986 114.554 -0.023 0.000 2.899 655 T HA 0.261 4.612 4.350 0.001 0.000 0.284 655 T C 1.862 176.576 174.700 0.023 0.000 1.004 655 T CA -0.823 61.273 62.100 -0.006 0.000 1.043 655 T CB 0.757 69.605 68.868 -0.034 0.000 1.013 655 T HN 0.453 nan 8.240 nan 0.000 0.518 656 L N 1.528 122.762 121.223 0.019 0.000 2.012 656 L HA -0.132 4.209 4.340 0.001 0.000 0.210 656 L C 3.193 180.063 176.870 -0.001 0.000 1.073 656 L CA 1.880 56.728 54.840 0.014 0.000 0.748 656 L CB -0.939 41.086 42.059 -0.057 0.000 0.891 656 L HN 0.963 nan 8.230 nan 0.000 0.431 657 S N -1.222 114.461 115.700 -0.029 0.000 2.419 657 S HA -0.207 4.263 4.470 0.001 0.000 0.235 657 S C 1.514 176.085 174.600 -0.048 0.000 1.019 657 S CA 1.272 59.453 58.200 -0.032 0.000 0.982 657 S CB -0.474 62.706 63.200 -0.033 0.000 0.789 657 S HN 0.396 nan 8.310 nan 0.000 0.490 658 D N 0.895 121.226 120.400 -0.115 0.000 2.221 658 D HA -0.077 4.564 4.640 0.001 0.000 0.204 658 D C 0.717 176.856 176.300 -0.267 0.000 0.982 658 D CA 1.141 54.996 54.000 -0.243 0.000 0.857 658 D CB -0.236 40.311 40.800 -0.422 0.000 0.934 658 D HN 0.673 nan 8.370 nan 0.000 0.475 659 Y N -0.000 120.299 120.300 -0.002 0.000 2.524 659 Y HA 0.161 4.712 4.550 0.001 0.000 0.266 659 Y C 0.894 176.834 175.900 0.067 0.000 1.180 659 Y CA -0.398 57.735 58.100 0.055 0.000 1.244 659 Y CB -0.132 38.351 38.460 0.039 0.000 1.125 659 Y HN -0.104 nan 8.280 nan 0.000 0.524 660 N N 1.035 119.807 118.700 0.121 0.000 2.708 660 N HA -0.251 4.489 4.740 0.001 0.000 0.251 660 N C -0.475 175.061 175.510 0.042 0.000 1.123 660 N CA 0.039 53.143 53.050 0.090 0.000 0.739 660 N CB -0.818 37.751 38.487 0.137 0.000 1.113 660 N HN 0.364 nan 8.380 nan 0.000 0.561 661 I N 1.842 122.347 120.570 -0.108 0.000 2.587 661 I HA -0.090 4.081 4.170 0.001 0.000 0.284 661 I C 1.117 177.155 176.117 -0.132 0.000 1.134 661 I CA 0.626 61.736 61.300 -0.316 0.000 1.410 661 I CB 0.599 38.301 38.000 -0.496 0.000 1.392 661 I HN 0.248 nan 8.210 nan 0.000 0.545 662 Q N 5.367 125.124 119.800 -0.072 0.000 3.146 662 Q HA 0.543 4.884 4.340 0.001 0.000 0.318 662 Q C -1.044 174.933 176.000 -0.038 0.000 0.992 662 Q CA -1.365 54.415 55.803 -0.038 0.000 0.809 662 Q CB 0.567 29.308 28.738 0.004 0.000 1.490 662 Q HN 0.205 nan 8.270 nan 0.000 0.493 663 K N 1.135 121.519 120.400 -0.026 0.000 2.511 663 K HA 0.017 4.337 4.320 0.001 0.000 0.280 663 K C -0.573 176.033 176.600 0.010 0.000 1.008 663 K CA 0.652 56.919 56.287 -0.034 0.000 1.050 663 K CB -0.030 32.461 32.500 -0.016 0.000 0.889 663 K HN 0.719 nan 8.250 nan 0.000 0.484 664 E N -0.370 119.815 120.200 -0.025 0.000 3.673 664 E HA -0.198 4.152 4.350 0.001 0.000 0.309 664 E C -0.742 176.014 176.600 0.260 0.000 0.819 664 E CA 1.213 57.717 56.400 0.174 0.000 1.111 664 E CB -1.573 28.285 29.700 0.263 0.000 1.561 664 E HN 0.613 nan 8.360 nan 0.000 0.450 665 S N -0.006 115.767 115.700 0.121 0.000 2.584 665 S HA 0.358 4.829 4.470 0.001 0.000 0.270 665 S C 0.370 175.113 174.600 0.239 0.000 1.346 665 S CA 0.227 58.537 58.200 0.182 0.000 1.018 665 S CB 1.109 64.340 63.200 0.051 0.000 0.899 665 S HN 0.174 nan 8.310 nan 0.000 0.542 666 T N 2.869 117.595 114.554 0.287 0.000 2.807 666 T HA 0.544 4.895 4.350 0.001 0.000 0.279 666 T C -0.530 174.276 174.700 0.176 0.000 0.993 666 T CA -0.473 61.749 62.100 0.203 0.000 0.970 666 T CB 0.399 69.328 68.868 0.101 0.000 0.950 666 T HN 0.329 nan 8.240 nan 0.000 0.441 667 L N 3.045 124.296 121.223 0.046 0.000 2.342 667 L HA 0.554 4.894 4.340 0.001 0.000 0.271 667 L C 0.028 176.826 176.870 -0.120 0.000 1.008 667 L CA -1.177 53.700 54.840 0.062 0.000 0.818 667 L CB 1.535 43.606 42.059 0.019 0.000 1.296 667 L HN 0.529 nan 8.230 nan 0.000 0.427 668 H N 2.414 121.538 119.070 0.089 0.000 2.458 668 H HA 0.378 4.935 4.556 0.001 0.000 0.330 668 H C -0.925 174.424 175.328 0.035 0.000 1.111 668 H CA -0.678 55.402 56.048 0.053 0.000 1.245 668 H CB 2.759 32.543 29.762 0.036 0.000 1.456 668 H HN 0.203 nan 8.280 nan 0.000 0.488 669 L N 3.772 125.069 121.223 0.123 0.000 2.295 669 L HA 0.369 4.709 4.340 0.001 0.000 0.285 669 L C -1.039 175.878 176.870 0.078 0.000 1.035 669 L CA -0.486 54.400 54.840 0.076 0.000 0.806 669 L CB 1.208 43.294 42.059 0.046 0.000 1.214 669 L HN 0.314 nan 8.230 nan 0.000 0.426 670 V N 6.337 126.284 119.914 0.054 0.000 2.569 670 V HA 0.402 4.522 4.120 0.001 0.000 0.301 670 V C -0.060 176.050 176.094 0.027 0.000 1.044 670 V CA -0.613 61.711 62.300 0.039 0.000 0.874 670 V CB 1.815 33.657 31.823 0.032 0.000 1.002 670 V HN 0.700 nan 8.190 nan 0.000 0.424 671 L N 4.602 125.839 121.223 0.022 0.000 2.453 671 L HA 0.622 4.962 4.340 0.001 0.000 0.261 671 L C 0.710 177.588 176.870 0.013 0.000 1.179 671 L CA -0.283 54.567 54.840 0.017 0.000 0.813 671 L CB 0.303 42.371 42.059 0.015 0.000 1.110 671 L HN 0.478 nan 8.230 nan 0.000 0.466 672 R N 1.593 122.100 120.500 0.011 0.000 2.818 672 R HA 0.233 4.574 4.340 0.001 0.000 0.258 672 R C -0.550 175.755 176.300 0.008 0.000 1.797 672 R CA -0.322 55.783 56.100 0.009 0.000 1.532 672 R CB 0.570 30.875 30.300 0.010 0.000 1.413 672 R HN 0.551 nan 8.270 nan 0.000 0.622 673 L N 2.302 123.530 121.223 0.008 0.000 2.645 673 L HA 0.060 4.400 4.340 0.001 0.000 0.235 673 L C 1.819 178.693 176.870 0.006 0.000 1.150 673 L CA 0.685 55.529 54.840 0.007 0.000 0.911 673 L CB -0.093 41.970 42.059 0.007 0.000 1.077 673 L HN 0.293 nan 8.230 nan 0.000 0.438 674 R N -1.763 118.741 120.500 0.006 0.000 2.297 674 R HA 0.265 4.605 4.340 0.001 0.000 0.197 674 R C 1.556 177.859 176.300 0.005 0.000 0.943 674 R CA 0.890 56.993 56.100 0.005 0.000 1.038 674 R CB -0.449 29.854 30.300 0.004 0.000 0.957 674 R HN 0.094 nan 8.270 nan 0.000 0.484 675 G N -0.458 108.346 108.800 0.006 0.000 2.535 675 G HA2 0.229 4.190 3.960 0.001 0.000 0.191 675 G HA3 0.229 4.190 3.960 0.001 0.000 0.191 675 G C 0.460 175.363 174.900 0.006 0.000 1.242 675 G CA 0.118 45.221 45.100 0.006 0.000 0.797 675 G HN 0.394 nan 8.290 nan 0.000 0.863 676 G N 0.000 108.804 108.800 0.006 0.000 5.446 676 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 676 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 676 G CA 0.000 45.104 45.100 0.007 0.000 0.502 676 G HN 0.000 nan 8.290 nan 0.000 0.925