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 2nnk_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNVIGRNLL TQIGATLNF 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.307 177.300 0.012 0.000 1.155 1 P CA 0.000 63.118 63.100 0.029 0.000 0.800 1 P CB 0.000 31.718 31.700 0.030 0.000 0.726 2 Q N 0.925 120.734 119.800 0.016 0.000 2.333 2 Q HA 0.637 4.976 4.340 -0.001 0.000 0.265 2 Q C -1.073 174.934 176.000 0.012 0.000 0.989 2 Q CA -0.614 55.195 55.803 0.010 0.000 0.842 2 Q CB 0.927 29.674 28.738 0.015 0.000 1.262 2 Q HN 0.387 nan 8.270 nan 0.000 0.451 3 I N 4.355 124.925 120.570 0.000 0.000 2.330 3 I HA 0.234 4.403 4.170 -0.001 0.000 0.289 3 I C 0.584 176.689 176.117 -0.020 0.000 1.001 3 I CA -0.714 60.586 61.300 0.000 0.000 1.193 3 I CB 1.562 39.558 38.000 -0.006 0.000 1.345 3 I HN 0.687 nan 8.210 nan 0.000 0.461 4 T N 3.752 118.301 114.554 -0.009 0.000 2.828 4 T HA 0.411 4.761 4.350 -0.001 0.000 0.290 4 T C 0.480 175.120 174.700 -0.100 0.000 1.019 4 T CA -0.469 61.582 62.100 -0.081 0.000 1.031 4 T CB 1.328 70.181 68.868 -0.025 0.000 1.001 4 T HN 0.501 nan 8.240 nan 0.000 0.531 5 L N 0.046 121.115 121.223 -0.258 0.000 3.014 5 L HA 0.324 4.664 4.340 -0.001 0.000 0.263 5 L C 1.175 177.959 176.870 -0.145 0.000 1.207 5 L CA -0.583 54.145 54.840 -0.186 0.000 1.017 5 L CB -0.161 41.771 42.059 -0.212 0.000 1.360 5 L HN 0.786 nan 8.230 nan 0.000 0.560 6 W N 0.780 122.075 121.300 -0.009 0.000 2.374 6 W HA -0.089 4.571 4.660 -0.001 0.000 0.288 6 W C 1.168 177.681 176.519 -0.010 0.000 1.218 6 W CA 0.347 57.686 57.345 -0.009 0.000 1.245 6 W CB 0.208 29.664 29.460 -0.006 0.000 1.126 6 W HN -0.065 nan 8.180 nan 0.000 0.545 7 K N 0.242 120.766 120.400 0.207 0.000 2.350 7 K HA 0.369 4.689 4.320 -0.001 0.000 0.241 7 K C -0.227 176.409 176.600 0.059 0.000 0.994 7 K CA -1.212 55.145 56.287 0.117 0.000 0.839 7 K CB 0.949 33.511 32.500 0.102 0.000 1.244 7 K HN -0.178 nan 8.250 nan 0.000 0.443 8 R N 2.021 122.543 120.500 0.038 0.000 2.585 8 R HA 0.035 4.375 4.340 -0.001 0.000 0.275 8 R C -1.815 174.494 176.300 0.014 0.000 1.018 8 R CA -0.922 55.188 56.100 0.017 0.000 1.072 8 R CB -0.110 30.197 30.300 0.011 0.000 0.953 8 R HN 0.264 nan 8.270 nan 0.000 0.419 9 P HA 0.088 nan 4.420 nan 0.000 0.238 9 P C -0.784 176.516 177.300 -0.000 0.000 1.794 9 P CA 0.123 63.223 63.100 0.000 0.000 1.088 9 P CB 0.174 31.867 31.700 -0.013 0.000 1.923 10 L N 3.246 124.473 121.223 0.006 0.000 2.292 10 L HA 0.517 4.857 4.340 -0.001 0.000 0.284 10 L C 0.876 177.750 176.870 0.007 0.000 1.065 10 L CA -0.788 54.055 54.840 0.005 0.000 0.806 10 L CB 1.594 43.657 42.059 0.007 0.000 1.175 10 L HN 0.131 nan 8.230 nan 0.000 0.431 11 V N -0.726 119.191 119.914 0.005 0.000 3.160 11 V HA 0.596 4.716 4.120 -0.001 0.000 0.310 11 V C -0.130 175.970 176.094 0.009 0.000 1.181 11 V CA -0.677 61.628 62.300 0.009 0.000 1.047 11 V CB 1.948 33.776 31.823 0.009 0.000 1.068 11 V HN 0.626 nan 8.190 nan 0.000 0.441 12 T N 3.937 118.499 114.554 0.013 0.000 2.817 12 T HA 0.665 5.015 4.350 -0.001 0.000 0.293 12 T C 0.003 174.711 174.700 0.014 0.000 0.964 12 T CA 0.207 62.314 62.100 0.011 0.000 1.085 12 T CB 0.383 69.259 68.868 0.012 0.000 0.921 12 T HN 0.956 nan 8.240 nan 0.000 0.502 13 I N -0.204 120.371 120.570 0.007 0.000 2.846 13 I HA 0.818 4.988 4.170 -0.001 0.000 0.307 13 I C -0.667 175.451 176.117 0.002 0.000 1.053 13 I CA -1.352 59.952 61.300 0.007 0.000 1.050 13 I CB 2.200 40.202 38.000 0.002 0.000 1.239 13 I HN 0.353 nan 8.210 nan 0.000 0.439 14 K N 4.851 125.252 120.400 0.002 0.000 2.463 14 K HA 0.718 5.038 4.320 -0.001 0.000 0.255 14 K C -1.774 174.820 176.600 -0.010 0.000 0.942 14 K CA -0.642 55.642 56.287 -0.005 0.000 0.814 14 K CB 1.977 34.475 32.500 -0.002 0.000 1.122 14 K HN 0.820 nan 8.250 nan 0.000 0.425 15 I N 2.906 123.464 120.570 -0.020 0.000 2.644 15 I HA 0.390 4.560 4.170 -0.001 0.000 0.291 15 I C 0.255 176.345 176.117 -0.044 0.000 1.180 15 I CA 0.020 61.301 61.300 -0.032 0.000 1.040 15 I CB 1.791 39.766 38.000 -0.040 0.000 1.255 15 I HN 0.864 nan 8.210 nan 0.000 0.422 16 G N 4.580 113.350 108.800 -0.050 0.000 2.225 16 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.267 16 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.267 16 G C 1.047 175.924 174.900 -0.038 0.000 1.024 16 G CA 0.560 45.626 45.100 -0.056 0.000 0.784 16 G HN 2.119 nan 8.290 nan 0.000 0.507 17 G N -2.146 106.638 108.800 -0.027 0.000 2.176 17 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.253 17 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.253 17 G C 0.138 175.027 174.900 -0.018 0.000 0.979 17 G CA 1.043 46.132 45.100 -0.019 0.000 0.641 17 G HN 1.230 nan 8.290 nan 0.000 0.530 18 Q N -0.367 119.420 119.800 -0.022 0.000 2.333 18 Q HA 0.688 5.027 4.340 -0.001 0.000 0.267 18 Q C -0.050 175.940 176.000 -0.017 0.000 1.012 18 Q CA -0.749 55.041 55.803 -0.021 0.000 0.824 18 Q CB 2.075 30.797 28.738 -0.027 0.000 1.290 18 Q HN 0.307 nan 8.270 nan 0.000 0.449 19 L N 3.020 124.236 121.223 -0.012 0.000 2.305 19 L HA 0.441 4.781 4.340 -0.001 0.000 0.281 19 L C -0.108 176.756 176.870 -0.010 0.000 1.085 19 L CA 0.062 54.897 54.840 -0.008 0.000 0.813 19 L CB 0.475 42.531 42.059 -0.005 0.000 1.157 19 L HN 0.457 nan 8.230 nan 0.000 0.436 20 K N 2.367 122.762 120.400 -0.009 0.000 2.466 20 K HA 0.513 4.833 4.320 -0.001 0.000 0.260 20 K C -1.310 175.287 176.600 -0.005 0.000 1.011 20 K CA -1.119 55.163 56.287 -0.009 0.000 0.871 20 K CB 2.235 34.726 32.500 -0.014 0.000 1.404 20 K HN 0.258 nan 8.250 nan 0.000 0.450 21 E N 0.656 120.853 120.200 -0.005 0.000 2.204 21 E HA 0.631 4.981 4.350 -0.001 0.000 0.276 21 E C -1.053 175.544 176.600 -0.005 0.000 0.974 21 E CA -0.592 55.807 56.400 -0.003 0.000 0.815 21 E CB 1.879 31.579 29.700 -0.001 0.000 1.119 21 E HN 0.677 nan 8.360 nan 0.000 0.393 22 A N 1.990 124.808 122.820 -0.003 0.000 2.556 22 A HA 0.606 4.925 4.320 -0.001 0.000 0.294 22 A C -1.542 176.039 177.584 -0.006 0.000 1.091 22 A CA -0.718 51.315 52.037 -0.006 0.000 0.704 22 A CB 1.146 20.142 19.000 -0.007 0.000 1.300 22 A HN 0.422 nan 8.150 nan 0.000 0.406 23 L N 1.400 122.618 121.223 -0.008 0.000 2.265 23 L HA 0.530 4.870 4.340 -0.001 0.000 0.288 23 L C -0.717 176.145 176.870 -0.013 0.000 1.058 23 L CA -0.214 54.621 54.840 -0.010 0.000 0.809 23 L CB 0.577 42.629 42.059 -0.011 0.000 1.179 23 L HN 0.570 nan 8.230 nan 0.000 0.429 24 L N 5.181 126.395 121.223 -0.015 0.000 2.385 24 L HA 0.260 4.599 4.340 -0.001 0.000 0.281 24 L C -0.374 176.483 176.870 -0.021 0.000 1.106 24 L CA 0.013 54.842 54.840 -0.020 0.000 0.856 24 L CB 0.228 42.272 42.059 -0.024 0.000 1.186 24 L HN 0.590 nan 8.230 nan 0.000 0.453 25 D N 1.994 122.382 120.400 -0.020 0.000 2.408 25 D HA 0.094 4.734 4.640 -0.001 0.000 0.261 25 D C 1.211 177.498 176.300 -0.021 0.000 1.190 25 D CA -0.372 53.615 54.000 -0.022 0.000 0.910 25 D CB 1.335 42.123 40.800 -0.020 0.000 1.097 25 D HN 0.573 nan 8.370 nan 0.000 0.522 26 T N -0.430 114.110 114.554 -0.023 0.000 3.007 26 T HA -0.001 4.348 4.350 -0.001 0.000 0.270 26 T C 1.666 176.354 174.700 -0.019 0.000 1.107 26 T CA 0.760 62.849 62.100 -0.019 0.000 1.118 26 T CB 0.053 68.910 68.868 -0.017 0.000 0.889 26 T HN 0.285 nan 8.240 nan 0.000 0.506 27 G N 0.532 109.317 108.800 -0.024 0.000 3.088 27 G HA2 0.522 4.482 3.960 -0.001 0.000 0.212 27 G HA3 0.522 4.482 3.960 -0.001 0.000 0.212 27 G C 0.361 175.246 174.900 -0.026 0.000 1.173 27 G CA -0.002 45.083 45.100 -0.026 0.000 0.779 27 G HN 0.816 nan 8.290 nan 0.000 0.540 28 A N 0.261 123.068 122.820 -0.022 0.000 2.288 28 A HA 0.545 4.865 4.320 -0.001 0.000 0.320 28 A C 0.621 178.198 177.584 -0.012 0.000 1.217 28 A CA -0.505 51.520 52.037 -0.020 0.000 0.840 28 A CB 0.980 19.968 19.000 -0.019 0.000 1.179 28 A HN 0.032 nan 8.150 nan 0.000 0.504 29 D N 0.835 121.229 120.400 -0.010 0.000 2.178 29 D HA -0.036 4.603 4.640 -0.001 0.000 0.202 29 D C -0.094 176.209 176.300 0.005 0.000 0.974 29 D CA 1.552 55.551 54.000 -0.001 0.000 0.841 29 D CB 0.264 41.066 40.800 0.004 0.000 0.953 29 D HN 0.604 nan 8.370 nan 0.000 0.478 30 D N -0.719 119.683 120.400 0.005 0.000 2.423 30 D HA 0.263 4.903 4.640 -0.001 0.000 0.235 30 D C -0.403 175.903 176.300 0.009 0.000 1.011 30 D CA -0.327 53.680 54.000 0.013 0.000 0.963 30 D CB 1.681 42.493 40.800 0.020 0.000 1.349 30 D HN -0.287 nan 8.370 nan 0.000 0.508 31 T N 0.622 115.186 114.554 0.016 0.000 2.744 31 T HA 0.447 4.797 4.350 -0.001 0.000 0.291 31 T C -0.190 174.520 174.700 0.017 0.000 0.957 31 T CA -0.471 61.637 62.100 0.013 0.000 1.002 31 T CB 0.750 69.627 68.868 0.015 0.000 0.919 31 T HN 0.033 nan 8.240 nan 0.000 0.468 32 V N 5.599 125.518 119.914 0.008 0.000 2.483 32 V HA 0.505 4.624 4.120 -0.001 0.000 0.297 32 V C -0.537 175.556 176.094 -0.002 0.000 1.027 32 V CA -0.954 61.351 62.300 0.008 0.000 0.855 32 V CB 1.506 33.330 31.823 0.003 0.000 0.995 32 V HN 0.712 nan 8.190 nan 0.000 0.424 33 I N 2.676 123.243 120.570 -0.004 0.000 2.530 33 I HA 0.463 4.632 4.170 -0.001 0.000 0.297 33 I C 0.653 176.758 176.117 -0.021 0.000 1.011 33 I CA -0.788 60.501 61.300 -0.017 0.000 1.107 33 I CB 1.999 39.981 38.000 -0.029 0.000 1.285 33 I HN 0.695 nan 8.210 nan 0.000 0.436 34 E N 3.551 123.737 120.200 -0.024 0.000 2.436 34 E HA -0.021 4.329 4.350 -0.001 0.000 0.262 34 E C -0.226 176.352 176.600 -0.036 0.000 1.063 34 E CA -0.251 56.134 56.400 -0.026 0.000 0.944 34 E CB 0.506 30.192 29.700 -0.023 0.000 0.950 34 E HN 0.309 nan 8.360 nan 0.000 0.444 35 E N 2.066 122.244 120.200 -0.036 0.000 2.558 35 E HA -0.039 4.310 4.350 -0.001 0.000 0.255 35 E C 0.083 176.651 176.600 -0.053 0.000 0.968 35 E CA 0.907 57.279 56.400 -0.046 0.000 0.939 35 E CB 0.163 29.839 29.700 -0.041 0.000 0.921 35 E HN 0.422 nan 8.360 nan 0.000 0.477 36 M N -0.325 119.231 119.600 -0.072 0.000 2.732 36 M HA 0.340 4.819 4.480 -0.001 0.000 0.272 36 M C -1.284 174.949 176.300 -0.112 0.000 1.203 36 M CA -0.720 54.531 55.300 -0.082 0.000 0.841 36 M CB 1.818 34.364 32.600 -0.090 0.000 1.685 36 M HN 0.038 nan 8.290 nan 0.000 0.492 37 S N 1.775 117.415 115.700 -0.100 0.000 2.586 37 S HA 0.794 5.263 4.470 -0.001 0.000 0.274 37 S C -0.664 173.810 174.600 -0.209 0.000 1.281 37 S CA -0.639 57.493 58.200 -0.113 0.000 1.035 37 S CB 0.744 63.917 63.200 -0.044 0.000 0.962 37 S HN 0.506 nan 8.310 nan 0.000 0.512 38 L N 3.163 124.175 121.223 -0.351 0.000 2.371 38 L HA 0.570 4.909 4.340 -0.001 0.000 0.262 38 L C -2.244 174.529 176.870 -0.162 0.000 1.006 38 L CA -2.233 52.352 54.840 -0.425 0.000 0.818 38 L CB 1.977 43.480 42.059 -0.927 0.000 1.354 38 L HN 0.423 nan 8.230 nan 0.000 0.415 39 P HA 0.448 nan 4.420 nan 0.000 0.276 39 P C -0.011 177.408 177.300 0.197 0.000 1.244 39 P CA 0.179 63.325 63.100 0.078 0.000 0.801 39 P CB 1.251 32.976 31.700 0.041 0.000 1.006 40 G N 0.871 109.800 108.800 0.215 0.000 2.660 40 G HA2 -0.146 3.813 3.960 -0.001 0.000 0.247 40 G HA3 -0.146 3.813 3.960 -0.001 0.000 0.247 40 G C -0.699 174.371 174.900 0.282 0.000 1.328 40 G CA -0.868 44.362 45.100 0.216 0.000 0.884 40 G HN 0.687 nan 8.290 nan 0.000 0.531 41 R N 0.001 120.597 120.500 0.160 0.000 2.594 41 R HA 0.446 4.785 4.340 -0.001 0.000 0.272 41 R C 0.365 176.690 176.300 0.040 0.000 1.074 41 R CA 0.796 56.915 56.100 0.033 0.000 1.105 41 R CB 0.564 30.839 30.300 -0.041 0.000 1.008 41 R HN 0.744 nan 8.270 nan 0.000 0.472 42 W N 0.978 122.127 121.300 -0.252 0.000 3.047 42 W HA 0.520 5.180 4.660 0.001 0.000 0.341 42 W C -1.477 174.892 176.519 -0.250 0.000 1.225 42 W CA -1.099 55.981 57.345 -0.441 0.000 1.150 42 W CB 0.846 29.712 29.460 -0.989 0.000 1.470 42 W HN 0.510 nan 8.180 nan 0.000 0.578 43 K N 0.982 121.451 120.400 0.115 0.000 2.508 43 K HA 0.614 4.934 4.320 -0.001 0.000 0.260 43 K C -2.969 173.807 176.600 0.293 0.000 0.949 43 K CA -1.819 54.485 56.287 0.028 0.000 0.834 43 K CB 2.620 35.089 32.500 -0.052 0.000 1.365 43 K HN -0.001 nan 8.250 nan 0.000 0.437 44 P HA 0.162 nan 4.420 nan 0.000 0.274 44 P C -1.327 176.046 177.300 0.121 0.000 1.231 44 P CA -0.261 62.982 63.100 0.239 0.000 0.790 44 P CB 0.971 32.795 31.700 0.206 0.000 0.951 45 K N 1.572 122.035 120.400 0.105 0.000 2.551 45 K HA 0.542 4.861 4.320 -0.001 0.000 0.269 45 K C -1.243 175.410 176.600 0.088 0.000 0.949 45 K CA -0.764 55.573 56.287 0.083 0.000 0.849 45 K CB 1.467 34.016 32.500 0.081 0.000 1.411 45 K HN 0.277 nan 8.250 nan 0.000 0.432 46 M N 4.827 124.487 119.600 0.100 0.000 2.243 46 M HA 0.456 4.936 4.480 -0.001 0.000 0.324 46 M C -0.421 176.040 176.300 0.268 0.000 1.031 46 M CA -0.780 54.617 55.300 0.163 0.000 0.949 46 M CB 0.815 33.472 32.600 0.094 0.000 1.615 46 M HN 0.606 nan 8.290 nan 0.000 0.430 47 I N -0.354 120.382 120.570 0.278 0.000 2.785 47 I HA 1.053 5.222 4.170 -0.001 0.000 0.302 47 I C -0.113 175.986 176.117 -0.030 0.000 1.069 47 I CA -0.759 60.647 61.300 0.176 0.000 1.045 47 I CB 2.486 40.523 38.000 0.061 0.000 1.236 47 I HN 0.617 nan 8.210 nan 0.000 0.429 48 G N 1.514 110.074 108.800 -0.399 0.000 2.730 48 G HA2 0.880 4.839 3.960 -0.001 0.000 0.289 48 G HA3 0.880 4.839 3.960 -0.001 0.000 0.289 48 G C -0.792 173.816 174.900 -0.487 0.000 1.341 48 G CA -0.564 43.941 45.100 -0.991 0.000 0.932 48 G HN 1.207 nan 8.290 nan 0.000 0.481 49 G N -1.375 107.151 108.800 -0.456 0.000 2.393 49 G HA2 0.396 4.355 3.960 -0.001 0.000 0.264 49 G HA3 0.396 4.355 3.960 -0.001 0.000 0.264 49 G C -1.177 173.609 174.900 -0.189 0.000 1.221 49 G CA -0.853 44.103 45.100 -0.239 0.000 0.912 49 G HN 0.698 nan 8.290 nan 0.000 0.483 50 I N 1.598 122.099 120.570 -0.115 0.000 2.588 50 I HA 0.358 4.528 4.170 -0.001 0.000 0.283 50 I C 1.569 177.642 176.117 -0.073 0.000 1.119 50 I CA 2.017 63.270 61.300 -0.079 0.000 1.419 50 I CB 1.116 39.084 38.000 -0.053 0.000 1.394 50 I HN 1.553 nan 8.210 nan 0.000 0.562 51 G N 3.461 112.230 108.800 -0.051 0.000 2.213 51 G HA2 -0.050 3.909 3.960 -0.001 0.000 0.236 51 G HA3 -0.050 3.909 3.960 -0.001 0.000 0.236 51 G C 0.528 175.417 174.900 -0.018 0.000 0.991 51 G CA -0.182 44.901 45.100 -0.029 0.000 0.629 51 G HN 1.564 nan 8.290 nan 0.000 0.517 52 G N -1.268 107.497 108.800 -0.059 0.000 2.337 52 G HA2 0.382 4.342 3.960 -0.001 0.000 0.197 52 G HA3 0.382 4.342 3.960 -0.001 0.000 0.197 52 G C -0.565 174.244 174.900 -0.153 0.000 1.238 52 G CA -0.102 45.002 45.100 0.006 0.000 1.119 52 G HN 1.154 nan 8.290 nan 0.000 0.514 53 F N 0.758 120.710 119.950 0.003 0.000 2.538 53 F HA 0.824 5.350 4.527 -0.001 0.000 0.325 53 F C 0.894 176.696 175.800 0.004 0.000 1.066 53 F CA -0.440 57.563 58.000 0.004 0.000 0.946 53 F CB 1.957 40.961 39.000 0.006 0.000 1.199 53 F HN 0.667 nan 8.300 nan 0.000 0.473 54 I N -0.744 119.935 120.570 0.182 0.000 2.785 54 I HA 0.585 4.755 4.170 -0.001 0.000 0.302 54 I C -1.123 175.065 176.117 0.118 0.000 1.069 54 I CA -1.099 60.268 61.300 0.111 0.000 1.045 54 I CB 2.204 40.234 38.000 0.050 0.000 1.236 54 I HN 0.467 nan 8.210 nan 0.000 0.429 55 K N 4.040 124.486 120.400 0.077 0.000 2.201 55 K HA 0.647 4.966 4.320 -0.001 0.000 0.278 55 K C -0.804 175.817 176.600 0.034 0.000 1.027 55 K CA -0.583 55.741 56.287 0.061 0.000 0.909 55 K CB 1.460 33.989 32.500 0.047 0.000 1.062 55 K HN 0.671 nan 8.250 nan 0.000 0.465 56 V N 0.756 120.692 119.914 0.036 0.000 3.102 56 V HA 0.621 4.740 4.120 -0.001 0.000 0.312 56 V C -0.959 175.126 176.094 -0.015 0.000 1.135 56 V CA -1.262 61.043 62.300 0.007 0.000 1.022 56 V CB 1.801 33.643 31.823 0.032 0.000 1.056 56 V HN 0.762 nan 8.190 nan 0.000 0.436 57 R N 1.627 122.071 120.500 -0.092 0.000 2.294 57 R HA 0.471 4.811 4.340 -0.001 0.000 0.319 57 R C -0.607 175.677 176.300 -0.027 0.000 0.984 57 R CA -0.419 55.573 56.100 -0.179 0.000 0.861 57 R CB 1.664 31.565 30.300 -0.665 0.000 1.104 57 R HN 0.886 nan 8.270 nan 0.000 0.451 58 Q N 3.588 123.404 119.800 0.027 0.000 2.360 58 Q HA 0.185 4.524 4.340 -0.001 0.000 0.254 58 Q C -1.423 174.583 176.000 0.011 0.000 0.975 58 Q CA -0.448 55.398 55.803 0.072 0.000 0.912 58 Q CB 0.670 29.456 28.738 0.082 0.000 1.212 58 Q HN 0.516 nan 8.270 nan 0.000 0.452 59 Y N 2.580 122.951 120.300 0.119 0.000 2.331 59 Y HA 0.288 4.838 4.550 -0.001 0.000 0.338 59 Y C -0.042 175.905 175.900 0.079 0.000 0.992 59 Y CA -0.695 57.476 58.100 0.119 0.000 1.121 59 Y CB 1.294 39.807 38.460 0.088 0.000 1.184 59 Y HN 0.576 nan 8.280 nan 0.000 0.469 60 D N 2.190 122.709 120.400 0.199 0.000 2.277 60 D HA 0.183 4.822 4.640 -0.001 0.000 0.250 60 D C -0.358 176.013 176.300 0.119 0.000 1.032 60 D CA -0.392 53.685 54.000 0.128 0.000 0.947 60 D CB 1.172 42.022 40.800 0.083 0.000 1.159 60 D HN 0.578 nan 8.370 nan 0.000 0.460 61 Q N -0.238 119.611 119.800 0.083 0.000 2.460 61 Q HA -0.158 4.181 4.340 -0.001 0.000 0.311 61 Q C -0.669 175.368 176.000 0.062 0.000 1.396 61 Q CA 0.387 56.228 55.803 0.063 0.000 0.838 61 Q CB -0.869 27.903 28.738 0.056 0.000 1.140 61 Q HN 0.348 nan 8.270 nan 0.000 0.415 62 I N 1.124 121.729 120.570 0.059 0.000 2.377 62 I HA 0.389 4.559 4.170 -0.001 0.000 0.293 62 I C 0.761 176.892 176.117 0.023 0.000 0.987 62 I CA -0.711 60.611 61.300 0.036 0.000 1.185 62 I CB 1.353 39.369 38.000 0.027 0.000 1.341 62 I HN 0.180 nan 8.210 nan 0.000 0.455 63 I N 6.675 127.253 120.570 0.013 0.000 2.365 63 I HA 0.373 4.542 4.170 -0.001 0.000 0.291 63 I C -0.025 176.094 176.117 0.004 0.000 1.004 63 I CA -0.200 61.107 61.300 0.011 0.000 1.311 63 I CB 0.999 39.005 38.000 0.011 0.000 1.401 63 I HN 0.292 nan 8.210 nan 0.000 0.491 64 I N 5.706 126.282 120.570 0.010 0.000 2.533 64 I HA 0.280 4.449 4.170 -0.001 0.000 0.290 64 I C -0.566 175.562 176.117 0.019 0.000 1.056 64 I CA -0.715 60.589 61.300 0.007 0.000 1.057 64 I CB 2.130 40.132 38.000 0.005 0.000 1.240 64 I HN 0.563 nan 8.210 nan 0.000 0.423 65 E N 6.730 126.941 120.200 0.019 0.000 2.167 65 E HA 0.490 4.839 4.350 -0.001 0.000 0.284 65 E C -0.929 175.694 176.600 0.038 0.000 1.016 65 E CA -0.306 56.114 56.400 0.033 0.000 0.817 65 E CB 1.669 31.382 29.700 0.022 0.000 1.080 65 E HN 0.396 nan 8.360 nan 0.000 0.397 66 I N 2.386 122.993 120.570 0.062 0.000 2.382 66 I HA 0.283 4.453 4.170 -0.001 0.000 0.285 66 I C 0.394 176.566 176.117 0.092 0.000 1.007 66 I CA -0.569 60.761 61.300 0.051 0.000 1.142 66 I CB 1.505 39.518 38.000 0.023 0.000 1.289 66 I HN 0.716 nan 8.210 nan 0.000 0.453 67 A N 4.862 127.727 122.820 0.074 0.000 2.748 67 A HA -0.117 4.202 4.320 -0.001 0.000 0.297 67 A C 1.486 179.179 177.584 0.181 0.000 1.508 67 A CA 1.050 53.149 52.037 0.104 0.000 0.799 67 A CB -1.818 17.235 19.000 0.088 0.000 1.011 67 A HN 1.805 nan 8.150 nan 0.000 0.500 68 G N -2.699 106.170 108.800 0.113 0.000 2.176 68 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.253 68 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.253 68 G C -0.163 174.735 174.900 -0.003 0.000 0.979 68 G CA 0.853 45.978 45.100 0.043 0.000 0.641 68 G HN 1.742 nan 8.290 nan 0.000 0.530 69 H N 0.466 119.536 119.070 0.001 0.000 2.511 69 H HA 0.579 5.134 4.556 -0.001 0.000 0.328 69 H C 0.288 175.617 175.328 0.001 0.000 1.044 69 H CA -0.515 55.534 56.048 0.002 0.000 1.212 69 H CB 1.205 30.968 29.762 0.002 0.000 1.428 69 H HN 0.146 nan 8.280 nan 0.000 0.483 70 K N 1.949 122.404 120.400 0.091 0.000 2.270 70 K HA 0.651 4.970 4.320 -0.001 0.000 0.276 70 K C -0.542 176.095 176.600 0.061 0.000 1.023 70 K CA -0.394 55.927 56.287 0.057 0.000 0.955 70 K CB 0.813 33.330 32.500 0.029 0.000 0.975 70 K HN 0.718 nan 8.250 nan 0.000 0.471 71 A N 3.690 126.536 122.820 0.044 0.000 2.515 71 A HA 0.646 4.965 4.320 -0.001 0.000 0.298 71 A C -1.438 176.163 177.584 0.027 0.000 1.059 71 A CA -0.777 51.280 52.037 0.035 0.000 0.698 71 A CB 1.117 20.134 19.000 0.029 0.000 1.289 71 A HN 0.772 nan 8.150 nan 0.000 0.404 72 I N 0.919 121.504 120.570 0.026 0.000 2.608 72 I HA 0.802 4.971 4.170 -0.001 0.000 0.295 72 I C 0.173 176.307 176.117 0.028 0.000 1.049 72 I CA 0.197 61.513 61.300 0.026 0.000 1.063 72 I CB 2.159 40.175 38.000 0.026 0.000 1.248 72 I HN 1.164 nan 8.210 nan 0.000 0.424 73 G N 3.547 112.367 108.800 0.034 0.000 2.335 73 G HA2 0.196 4.156 3.960 -0.001 0.000 0.291 73 G HA3 0.196 4.156 3.960 -0.001 0.000 0.291 73 G C -1.360 173.572 174.900 0.052 0.000 1.261 73 G CA -0.583 44.540 45.100 0.039 0.000 0.871 73 G HN 0.460 nan 8.290 nan 0.000 0.491 74 T N 0.418 115.006 114.554 0.056 0.000 2.832 74 T HA 0.527 4.876 4.350 -0.001 0.000 0.296 74 T C -0.151 174.595 174.700 0.076 0.000 0.968 74 T CA 0.010 62.157 62.100 0.077 0.000 1.107 74 T CB 1.268 70.177 68.868 0.070 0.000 0.916 74 T HN 0.595 nan 8.240 nan 0.000 0.517 75 V N 5.183 125.161 119.914 0.107 0.000 2.540 75 V HA 0.449 4.569 4.120 -0.001 0.000 0.302 75 V C -0.197 175.986 176.094 0.148 0.000 1.035 75 V CA -0.911 61.444 62.300 0.092 0.000 0.873 75 V CB 1.665 33.520 31.823 0.052 0.000 0.992 75 V HN 0.712 nan 8.190 nan 0.000 0.428 76 L N 4.898 126.183 121.223 0.103 0.000 2.309 76 L HA 0.680 5.020 4.340 -0.001 0.000 0.282 76 L C -0.632 176.288 176.870 0.083 0.000 1.036 76 L CA -0.773 54.132 54.840 0.108 0.000 0.806 76 L CB 1.786 43.886 42.059 0.067 0.000 1.220 76 L HN 0.330 nan 8.230 nan 0.000 0.429 77 V N 2.056 122.030 119.914 0.100 0.000 2.448 77 V HA 0.931 5.051 4.120 -0.001 0.000 0.295 77 V C 0.367 176.459 176.094 -0.004 0.000 1.025 77 V CA -0.198 62.127 62.300 0.041 0.000 0.859 77 V CB 1.317 33.174 31.823 0.057 0.000 0.988 77 V HN 1.021 nan 8.190 nan 0.000 0.431 78 G N 5.205 113.995 108.800 -0.016 0.000 2.341 78 G HA2 0.447 4.406 3.960 -0.001 0.000 0.299 78 G HA3 0.447 4.406 3.960 -0.001 0.000 0.299 78 G C -3.227 171.663 174.900 -0.018 0.000 1.274 78 G CA -0.543 44.544 45.100 -0.023 0.000 0.853 78 G HN 0.395 nan 8.290 nan 0.000 0.493 79 P HA 0.236 nan 4.420 nan 0.000 0.231 79 P C -0.150 177.145 177.300 -0.008 0.000 1.811 79 P CA 0.295 63.389 63.100 -0.010 0.000 1.051 79 P CB 0.282 31.979 31.700 -0.006 0.000 1.951 80 T N 2.450 116.998 114.554 -0.011 0.000 2.867 80 T HA 0.395 4.745 4.350 -0.001 0.000 0.282 80 T C -1.445 173.248 174.700 -0.012 0.000 1.000 80 T CA -2.282 59.811 62.100 -0.012 0.000 1.042 80 T CB 1.074 69.934 68.868 -0.012 0.000 0.973 80 T HN 0.073 nan 8.240 nan 0.000 0.465 81 P HA 0.194 nan 4.420 nan 0.000 0.245 81 P C -0.317 176.977 177.300 -0.011 0.000 1.206 81 P CA 0.136 63.229 63.100 -0.011 0.000 0.781 81 P CB 0.313 32.007 31.700 -0.010 0.000 0.994 82 V N 0.848 120.754 119.914 -0.012 0.000 2.760 82 V HA 0.252 4.371 4.120 -0.001 0.000 0.309 82 V C -0.287 175.800 176.094 -0.013 0.000 1.077 82 V CA -0.968 61.325 62.300 -0.012 0.000 0.910 82 V CB 2.098 33.914 31.823 -0.012 0.000 1.008 82 V HN -0.077 nan 8.190 nan 0.000 0.424 83 N N 2.382 121.075 118.700 -0.012 0.000 2.475 83 N HA 0.349 5.089 4.740 -0.001 0.000 0.267 83 N C -0.656 174.847 175.510 -0.011 0.000 1.169 83 N CA 0.008 53.051 53.050 -0.013 0.000 0.947 83 N CB 1.820 40.299 38.487 -0.013 0.000 1.061 83 N HN 0.410 nan 8.380 nan 0.000 0.466 84 V N 3.915 123.823 119.914 -0.011 0.000 2.409 84 V HA 0.324 4.444 4.120 -0.001 0.000 0.291 84 V C 0.060 176.149 176.094 -0.008 0.000 1.020 84 V CA -0.820 61.474 62.300 -0.011 0.000 0.848 84 V CB 1.721 33.536 31.823 -0.013 0.000 0.990 84 V HN 0.423 nan 8.190 nan 0.000 0.430 85 I N 4.906 125.470 120.570 -0.009 0.000 2.291 85 I HA 0.456 4.625 4.170 -0.001 0.000 0.290 85 I C 0.942 177.053 176.117 -0.010 0.000 1.050 85 I CA 0.299 61.594 61.300 -0.008 0.000 1.245 85 I CB 0.716 38.710 38.000 -0.010 0.000 1.405 85 I HN 0.682 nan 8.210 nan 0.000 0.478 86 G N 5.747 114.544 108.800 -0.006 0.000 2.557 86 G HA2 0.379 4.339 3.960 -0.001 0.000 0.302 86 G HA3 0.379 4.339 3.960 -0.001 0.000 0.302 86 G C 0.898 175.795 174.900 -0.005 0.000 1.311 86 G CA -0.529 44.567 45.100 -0.006 0.000 1.030 86 G HN 0.551 nan 8.290 nan 0.000 0.509 87 R N 0.141 120.639 120.500 -0.004 0.000 2.120 87 R HA -0.135 4.205 4.340 -0.001 0.000 0.234 87 R C 2.391 178.691 176.300 0.001 0.000 1.123 87 R CA 1.446 57.544 56.100 -0.003 0.000 0.975 87 R CB -0.189 30.110 30.300 -0.002 0.000 0.866 87 R HN 0.704 nan 8.270 nan 0.000 0.446 88 N N 1.203 119.907 118.700 0.006 0.000 2.272 88 N HA -0.193 4.547 4.740 -0.001 0.000 0.185 88 N C 1.474 176.990 175.510 0.009 0.000 1.014 88 N CA 1.447 54.504 53.050 0.010 0.000 0.870 88 N CB -0.182 38.315 38.487 0.017 0.000 0.975 88 N HN 0.311 nan 8.380 nan 0.000 0.433 89 L N -0.355 120.872 121.223 0.006 0.000 2.537 89 L HA 0.237 4.577 4.340 -0.001 0.000 0.224 89 L C 2.358 179.224 176.870 -0.007 0.000 1.065 89 L CA -0.044 54.799 54.840 0.004 0.000 0.860 89 L CB -0.079 41.983 42.059 0.006 0.000 1.086 89 L HN -0.029 nan 8.230 nan 0.000 0.482 90 L N 0.282 121.498 121.223 -0.013 0.000 2.083 90 L HA -0.185 4.155 4.340 -0.001 0.000 0.209 90 L C 2.824 179.680 176.870 -0.024 0.000 1.083 90 L CA 1.937 56.762 54.840 -0.025 0.000 0.752 90 L CB -0.984 41.061 42.059 -0.024 0.000 0.899 90 L HN 0.447 nan 8.230 nan 0.000 0.433 91 T N -3.528 111.019 114.554 -0.012 0.000 2.759 91 T HA -0.218 4.131 4.350 -0.001 0.000 0.269 91 T C 1.807 176.503 174.700 -0.007 0.000 1.042 91 T CA 0.890 62.985 62.100 -0.009 0.000 1.140 91 T CB -0.227 68.640 68.868 -0.001 0.000 0.864 91 T HN 0.253 nan 8.240 nan 0.000 0.455 92 Q N 1.204 121.002 119.800 -0.002 0.000 2.297 92 Q HA 0.172 4.511 4.340 -0.001 0.000 0.204 92 Q C 2.347 178.353 176.000 0.010 0.000 0.962 92 Q CA 0.887 56.695 55.803 0.008 0.000 0.879 92 Q CB -0.379 28.368 28.738 0.015 0.000 0.947 92 Q HN 0.912 nan 8.270 nan 0.000 0.462 93 I N -4.109 116.450 120.570 -0.019 0.000 3.875 93 I HA 0.369 4.538 4.170 -0.001 0.000 0.329 93 I C 0.782 176.851 176.117 -0.080 0.000 1.295 93 I CA 0.543 61.807 61.300 -0.060 0.000 1.129 93 I CB -0.050 37.850 38.000 -0.167 0.000 1.008 93 I HN 0.102 nan 8.210 nan 0.000 0.413 94 G N 1.812 110.589 108.800 -0.039 0.000 2.160 94 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.244 94 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.244 94 G C 0.327 175.199 174.900 -0.046 0.000 1.022 94 G CA 0.056 45.138 45.100 -0.030 0.000 0.741 94 G HN 0.950 nan 8.290 nan 0.000 0.508 95 A N 0.125 122.911 122.820 -0.056 0.000 2.401 95 A HA 0.831 5.150 4.320 -0.001 0.000 0.259 95 A C 0.783 178.350 177.584 -0.028 0.000 1.103 95 A CA 1.037 53.043 52.037 -0.053 0.000 0.789 95 A CB 0.557 19.522 19.000 -0.058 0.000 1.035 95 A HN 1.859 nan 8.150 nan 0.000 0.491 96 T N -0.090 114.451 114.554 -0.022 0.000 2.906 96 T HA 0.594 4.943 4.350 -0.001 0.000 0.295 96 T C -0.764 173.939 174.700 0.005 0.000 1.075 96 T CA -0.724 61.371 62.100 -0.008 0.000 1.005 96 T CB 1.101 69.962 68.868 -0.011 0.000 1.136 96 T HN 0.612 nan 8.240 nan 0.000 0.498 97 L N 2.193 123.433 121.223 0.029 0.000 2.289 97 L HA 0.579 4.918 4.340 -0.001 0.000 0.285 97 L C -0.589 176.340 176.870 0.097 0.000 1.049 97 L CA -0.330 54.552 54.840 0.070 0.000 0.804 97 L CB 0.795 42.908 42.059 0.089 0.000 1.195 97 L HN 0.746 nan 8.230 nan 0.000 0.428 98 N N 5.187 123.960 118.700 0.121 0.000 2.295 98 N HA 0.634 5.373 4.740 -0.001 0.000 0.293 98 N C -1.368 174.269 175.510 0.211 0.000 1.040 98 N CA -0.194 52.898 53.050 0.069 0.000 0.840 98 N CB 2.285 40.778 38.487 0.009 0.000 1.468 98 N HN 0.493 nan 8.380 nan 0.000 0.478 99 F N 0.000 119.927 119.950 -0.038 0.000 2.286 99 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 99 F CA 0.000 57.975 58.000 -0.041 0.000 1.383 99 F CB 0.000 38.970 39.000 -0.050 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574