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 3ggx_1_D DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 0.000 177.312 177.300 0.019 0.000 1.155 1 P CA 0.000 63.120 63.100 0.034 0.000 0.800 1 P CB 0.000 31.721 31.700 0.035 0.000 0.726 2 Q N 0.655 120.470 119.800 0.025 0.000 2.341 2 Q HA 0.621 4.966 4.340 0.007 0.000 0.268 2 Q C -1.122 174.896 176.000 0.030 0.000 1.013 2 Q CA -0.597 55.220 55.803 0.024 0.000 0.798 2 Q CB 0.976 29.733 28.738 0.030 0.000 1.253 2 Q HN 0.345 nan 8.270 nan 0.000 0.457 3 I N 3.683 124.266 120.570 0.021 0.000 2.330 3 I HA 0.219 4.393 4.170 0.007 0.000 0.289 3 I C 0.697 176.826 176.117 0.021 0.000 1.001 3 I CA -0.377 60.938 61.300 0.025 0.000 1.193 3 I CB 1.738 39.744 38.000 0.011 0.000 1.345 3 I HN 0.619 nan 8.210 nan 0.000 0.461 4 T N 3.659 118.242 114.554 0.049 0.000 2.788 4 T HA 0.447 4.801 4.350 0.007 0.000 0.280 4 T C 0.522 175.202 174.700 -0.032 0.000 0.984 4 T CA -0.502 61.612 62.100 0.023 0.000 0.972 4 T CB 1.025 69.995 68.868 0.170 0.000 1.039 4 T HN 0.476 nan 8.240 nan 0.000 0.530 5 L N -0.604 120.501 121.223 -0.197 0.000 2.959 5 L HA 0.339 4.684 4.340 0.007 0.000 0.259 5 L C 1.245 177.994 176.870 -0.201 0.000 1.185 5 L CA -0.567 54.155 54.840 -0.196 0.000 0.998 5 L CB -0.179 41.739 42.059 -0.236 0.000 1.337 5 L HN 0.748 nan 8.230 nan 0.000 0.555 6 W N 0.894 122.188 121.300 -0.009 0.000 2.392 6 W HA -0.070 4.595 4.660 0.008 0.000 0.279 6 W C 1.125 177.639 176.519 -0.009 0.000 1.225 6 W CA 0.403 57.743 57.345 -0.010 0.000 1.233 6 W CB -0.088 29.368 29.460 -0.007 0.000 1.122 6 W HN 0.213 nan 8.180 nan 0.000 0.561 7 Q N -0.657 119.246 119.800 0.173 0.000 2.416 7 Q HA 0.397 4.741 4.340 0.007 0.000 0.279 7 Q C -0.151 175.872 176.000 0.038 0.000 1.101 7 Q CA -1.199 54.659 55.803 0.093 0.000 0.830 7 Q CB 1.535 30.325 28.738 0.087 0.000 1.402 7 Q HN -0.143 nan 8.270 nan 0.000 0.445 8 R N 1.883 122.396 120.500 0.023 0.000 2.583 8 R HA 0.025 4.369 4.340 0.007 0.000 0.274 8 R C -1.939 174.366 176.300 0.008 0.000 0.998 8 R CA -0.675 55.428 56.100 0.005 0.000 1.081 8 R CB -0.191 30.111 30.300 0.004 0.000 0.940 8 R HN 0.304 nan 8.270 nan 0.000 0.413 9 P HA 0.081 nan 4.420 nan 0.000 0.225 9 P C -0.733 176.567 177.300 0.000 0.000 1.813 9 P CA 0.048 63.148 63.100 -0.000 0.000 1.013 9 P CB 0.078 31.771 31.700 -0.011 0.000 1.961 10 L N 2.355 123.581 121.223 0.005 0.000 2.315 10 L HA 0.320 4.664 4.340 0.007 0.000 0.283 10 L C 1.034 177.909 176.870 0.008 0.000 1.089 10 L CA -0.599 54.244 54.840 0.005 0.000 0.833 10 L CB 0.835 42.898 42.059 0.006 0.000 1.170 10 L HN 0.087 nan 8.230 nan 0.000 0.442 11 V N -0.228 119.690 119.914 0.007 0.000 3.113 11 V HA 0.660 4.784 4.120 0.007 0.000 0.316 11 V C 0.122 176.223 176.094 0.011 0.000 1.125 11 V CA -0.646 61.660 62.300 0.011 0.000 1.026 11 V CB 1.940 33.770 31.823 0.012 0.000 1.080 11 V HN 0.605 nan 8.190 nan 0.000 0.444 12 T N 3.806 118.369 114.554 0.015 0.000 2.882 12 T HA 0.692 5.046 4.350 0.007 0.000 0.287 12 T C 0.078 174.788 174.700 0.016 0.000 0.992 12 T CA 0.034 62.142 62.100 0.013 0.000 1.076 12 T CB 0.871 69.746 68.868 0.013 0.000 0.961 12 T HN 0.952 nan 8.240 nan 0.000 0.490 13 I N -0.761 119.816 120.570 0.011 0.000 3.264 13 I HA 0.826 5.000 4.170 0.007 0.000 0.309 13 I C -0.763 175.358 176.117 0.008 0.000 1.099 13 I CA -1.481 59.826 61.300 0.013 0.000 0.989 13 I CB 2.292 40.298 38.000 0.009 0.000 1.250 13 I HN 0.472 nan 8.210 nan 0.000 0.478 14 K N 3.078 123.482 120.400 0.007 0.000 2.705 14 K HA 0.541 4.866 4.320 0.007 0.000 0.238 14 K C -1.994 174.605 176.600 -0.003 0.000 0.996 14 K CA -0.467 55.821 56.287 0.001 0.000 1.007 14 K CB 1.543 34.045 32.500 0.004 0.000 1.206 14 K HN 0.795 nan 8.250 nan 0.000 0.488 15 I N 1.806 122.370 120.570 -0.010 0.000 2.797 15 I HA 0.521 4.695 4.170 0.007 0.000 0.307 15 I C 0.885 176.986 176.117 -0.027 0.000 1.033 15 I CA 0.041 61.331 61.300 -0.017 0.000 1.071 15 I CB 1.705 39.692 38.000 -0.022 0.000 1.255 15 I HN 0.843 nan 8.210 nan 0.000 0.445 16 G N 4.058 112.837 108.800 -0.035 0.000 2.380 16 G HA2 -0.205 3.759 3.960 0.007 0.000 0.298 16 G HA3 -0.205 3.759 3.960 0.007 0.000 0.298 16 G C 1.049 175.931 174.900 -0.029 0.000 0.989 16 G CA 0.862 45.938 45.100 -0.042 0.000 0.836 16 G HN 1.993 nan 8.290 nan 0.000 0.511 17 G N -2.131 106.658 108.800 -0.019 0.000 2.299 17 G HA2 -0.255 3.709 3.960 0.007 0.000 0.237 17 G HA3 -0.255 3.709 3.960 0.007 0.000 0.237 17 G C 0.346 175.238 174.900 -0.013 0.000 1.027 17 G CA 0.915 46.007 45.100 -0.014 0.000 0.619 17 G HN 1.156 nan 8.290 nan 0.000 0.513 18 Q N 0.589 120.379 119.800 -0.016 0.000 2.235 18 Q HA 0.700 5.044 4.340 0.007 0.000 0.250 18 Q C 0.516 176.510 176.000 -0.010 0.000 0.909 18 Q CA -0.510 55.285 55.803 -0.013 0.000 0.910 18 Q CB 1.603 30.331 28.738 -0.017 0.000 1.223 18 Q HN 0.401 nan 8.270 nan 0.000 0.432 19 L N 2.408 123.627 121.223 -0.007 0.000 2.349 19 L HA 0.424 4.768 4.340 0.007 0.000 0.275 19 L C 0.047 176.915 176.870 -0.004 0.000 1.115 19 L CA 0.034 54.872 54.840 -0.003 0.000 0.820 19 L CB 0.405 42.464 42.059 -0.001 0.000 1.135 19 L HN 0.578 nan 8.230 nan 0.000 0.445 20 K N 1.736 122.134 120.400 -0.003 0.000 2.499 20 K HA 0.463 4.787 4.320 0.007 0.000 0.277 20 K C -1.314 175.286 176.600 -0.000 0.000 1.025 20 K CA -0.884 55.401 56.287 -0.003 0.000 0.900 20 K CB 2.537 35.032 32.500 -0.007 0.000 1.494 20 K HN 0.436 nan 8.250 nan 0.000 0.442 21 E N 0.492 120.691 120.200 -0.001 0.000 2.187 21 E HA 0.633 4.987 4.350 0.007 0.000 0.268 21 E C -1.789 174.811 176.600 -0.001 0.000 0.896 21 E CA -0.721 55.680 56.400 0.001 0.000 0.766 21 E CB 1.824 31.525 29.700 0.001 0.000 1.142 21 E HN 0.609 nan 8.360 nan 0.000 0.408 22 A N 3.794 126.614 122.820 0.000 0.000 2.455 22 A HA 0.435 4.760 4.320 0.007 0.000 0.300 22 A C -1.453 176.129 177.584 -0.003 0.000 1.040 22 A CA -0.741 51.294 52.037 -0.002 0.000 0.697 22 A CB 1.175 20.174 19.000 -0.002 0.000 1.265 22 A HN 0.564 nan 8.150 nan 0.000 0.407 23 L N 2.147 123.366 121.223 -0.006 0.000 2.416 23 L HA 0.365 4.710 4.340 0.007 0.000 0.272 23 L C -0.385 176.478 176.870 -0.011 0.000 1.161 23 L CA 0.161 54.996 54.840 -0.008 0.000 0.845 23 L CB 0.268 42.320 42.059 -0.011 0.000 1.119 23 L HN 0.576 nan 8.230 nan 0.000 0.464 24 L N 5.234 126.449 121.223 -0.013 0.000 2.282 24 L HA 0.254 4.598 4.340 0.007 0.000 0.287 24 L C -0.370 176.488 176.870 -0.020 0.000 1.075 24 L CA -0.181 54.649 54.840 -0.017 0.000 0.839 24 L CB 0.306 42.354 42.059 -0.019 0.000 1.219 24 L HN 0.581 nan 8.230 nan 0.000 0.434 25 D N 2.049 122.437 120.400 -0.019 0.000 2.485 25 D HA 0.088 4.732 4.640 0.007 0.000 0.229 25 D C 1.365 177.652 176.300 -0.021 0.000 1.101 25 D CA -0.291 53.696 54.000 -0.022 0.000 0.906 25 D CB 1.298 42.085 40.800 -0.021 0.000 1.019 25 D HN 0.553 nan 8.370 nan 0.000 0.516 26 T N -0.365 114.176 114.554 -0.023 0.000 2.962 26 T HA -0.051 4.304 4.350 0.007 0.000 0.270 26 T C 1.962 176.650 174.700 -0.019 0.000 1.088 26 T CA 0.782 62.870 62.100 -0.019 0.000 1.127 26 T CB -0.139 68.719 68.868 -0.017 0.000 0.883 26 T HN 0.292 nan 8.240 nan 0.000 0.493 27 G N 1.337 110.122 108.800 -0.025 0.000 2.535 27 G HA2 0.310 4.274 3.960 0.007 0.000 0.218 27 G HA3 0.310 4.274 3.960 0.007 0.000 0.218 27 G C 0.521 175.406 174.900 -0.024 0.000 1.122 27 G CA 0.321 45.404 45.100 -0.027 0.000 0.769 27 G HN 0.907 nan 8.290 nan 0.000 0.549 28 A N -0.235 122.573 122.820 -0.020 0.000 2.324 28 A HA 0.595 4.919 4.320 0.007 0.000 0.330 28 A C 0.504 178.082 177.584 -0.010 0.000 1.165 28 A CA -0.471 51.556 52.037 -0.017 0.000 0.813 28 A CB 1.163 20.153 19.000 -0.017 0.000 1.197 28 A HN 0.002 nan 8.150 nan 0.000 0.484 29 D N 0.270 120.666 120.400 -0.006 0.000 2.183 29 D HA 0.040 4.684 4.640 0.007 0.000 0.205 29 D C -0.265 176.038 176.300 0.004 0.000 0.962 29 D CA 1.346 55.346 54.000 0.000 0.000 0.849 29 D CB 0.226 41.028 40.800 0.004 0.000 0.978 29 D HN 0.600 nan 8.370 nan 0.000 0.488 30 D N -0.557 119.846 120.400 0.004 0.000 2.350 30 D HA 0.255 4.899 4.640 0.007 0.000 0.238 30 D C -0.391 175.913 176.300 0.007 0.000 0.989 30 D CA -0.332 53.673 54.000 0.009 0.000 0.921 30 D CB 1.432 42.240 40.800 0.013 0.000 1.297 30 D HN -0.299 nan 8.370 nan 0.000 0.490 31 T N 0.656 115.218 114.554 0.012 0.000 2.728 31 T HA 0.380 4.735 4.350 0.007 0.000 0.296 31 T C -0.102 174.606 174.700 0.013 0.000 0.940 31 T CA -0.429 61.678 62.100 0.011 0.000 1.013 31 T CB 0.446 69.323 68.868 0.016 0.000 0.912 31 T HN 0.022 nan 8.240 nan 0.000 0.484 32 V N 6.074 125.991 119.914 0.005 0.000 2.378 32 V HA 0.442 4.566 4.120 0.007 0.000 0.288 32 V C -0.009 176.085 176.094 -0.000 0.000 1.016 32 V CA -0.868 61.433 62.300 0.002 0.000 0.840 32 V CB 1.225 33.045 31.823 -0.005 0.000 0.994 32 V HN 0.735 nan 8.190 nan 0.000 0.431 33 L N 3.469 124.694 121.223 0.003 0.000 2.344 33 L HA 0.554 4.898 4.340 0.007 0.000 0.272 33 L C 0.674 177.538 176.870 -0.010 0.000 1.035 33 L CA -0.701 54.137 54.840 -0.004 0.000 0.807 33 L CB 1.810 43.867 42.059 -0.003 0.000 1.237 33 L HN 0.645 nan 8.230 nan 0.000 0.442 34 E N 0.633 120.825 120.200 -0.013 0.000 2.425 34 E HA -0.024 4.330 4.350 0.007 0.000 0.258 34 E C -0.446 176.142 176.600 -0.020 0.000 1.151 34 E CA -0.401 55.990 56.400 -0.016 0.000 0.958 34 E CB 0.430 30.121 29.700 -0.014 0.000 0.968 34 E HN 0.336 nan 8.360 nan 0.000 0.451 35 E N 1.726 121.912 120.200 -0.023 0.000 2.558 35 E HA -0.021 4.333 4.350 0.007 0.000 0.255 35 E C -0.522 176.062 176.600 -0.027 0.000 0.968 35 E CA 0.761 57.145 56.400 -0.027 0.000 0.939 35 E CB 0.067 29.752 29.700 -0.025 0.000 0.921 35 E HN 0.463 nan 8.360 nan 0.000 0.477 36 M N 0.632 120.211 119.600 -0.035 0.000 3.084 36 M HA 0.598 5.083 4.480 0.007 0.000 0.273 36 M C -1.049 175.214 176.300 -0.061 0.000 1.242 36 M CA -0.785 54.489 55.300 -0.043 0.000 0.819 36 M CB 0.992 33.561 32.600 -0.051 0.000 1.625 36 M HN 0.287 nan 8.290 nan 0.000 0.493 37 S N 1.564 117.222 115.700 -0.070 0.000 2.422 37 S HA 0.754 5.228 4.470 0.007 0.000 0.308 37 S C -0.863 173.640 174.600 -0.162 0.000 1.097 37 S CA -0.663 57.489 58.200 -0.080 0.000 1.099 37 S CB 0.315 63.491 63.200 -0.039 0.000 0.976 37 S HN 0.559 nan 8.310 nan 0.000 0.471 38 L N 5.221 126.268 121.223 -0.292 0.000 2.325 38 L HA 0.458 4.803 4.340 0.007 0.000 0.281 38 L C -2.102 174.590 176.870 -0.298 0.000 1.004 38 L CA -1.897 52.657 54.840 -0.477 0.000 0.823 38 L CB 2.201 43.584 42.059 -1.126 0.000 1.236 38 L HN 0.501 nan 8.230 nan 0.000 0.415 39 P HA 0.417 nan 4.420 nan 0.000 0.272 39 P C -0.071 177.255 177.300 0.043 0.000 1.223 39 P CA 0.211 63.302 63.100 -0.015 0.000 0.784 39 P CB 1.299 32.993 31.700 -0.010 0.000 0.923 40 G N 0.734 109.613 108.800 0.133 0.000 2.587 40 G HA2 -0.075 3.890 3.960 0.007 0.000 0.686 40 G HA3 -0.075 3.890 3.960 0.007 0.000 0.686 40 G C -0.771 174.312 174.900 0.306 0.000 1.236 40 G CA -1.040 44.171 45.100 0.184 0.000 0.820 40 G HN 0.629 nan 8.290 nan 0.000 0.645 41 R N -0.309 120.312 120.500 0.200 0.000 2.738 41 R HA 0.426 4.771 4.340 0.007 0.000 0.268 41 R C 0.287 176.718 176.300 0.217 0.000 1.062 41 R CA 0.771 56.944 56.100 0.120 0.000 1.158 41 R CB 0.612 30.924 30.300 0.020 0.000 1.046 41 R HN 0.841 nan 8.270 nan 0.000 0.493 42 W N 0.567 121.827 121.300 -0.067 0.000 3.256 42 W HA 0.466 5.130 4.660 0.006 0.000 0.324 42 W C -1.572 174.822 176.519 -0.207 0.000 1.196 42 W CA -1.042 56.125 57.345 -0.296 0.000 1.206 42 W CB 0.879 29.839 29.460 -0.833 0.000 1.385 42 W HN 0.343 nan 8.180 nan 0.000 0.522 43 K N 3.425 123.972 120.400 0.245 0.000 2.156 43 K HA 0.475 4.799 4.320 0.007 0.000 0.254 43 K C -2.391 174.455 176.600 0.409 0.000 0.950 43 K CA -1.739 54.672 56.287 0.207 0.000 0.849 43 K CB 2.102 34.647 32.500 0.075 0.000 1.100 43 K HN 0.097 nan 8.250 nan 0.000 0.434 44 P HA 0.138 nan 4.420 nan 0.000 0.280 44 P C -1.233 176.136 177.300 0.115 0.000 1.244 44 P CA -0.227 63.045 63.100 0.286 0.000 0.784 44 P CB 1.190 33.051 31.700 0.269 0.000 0.913 45 K N 2.553 122.987 120.400 0.057 0.000 2.439 45 K HA 0.686 5.010 4.320 0.007 0.000 0.260 45 K C -1.129 175.492 176.600 0.036 0.000 1.032 45 K CA -0.925 55.386 56.287 0.039 0.000 0.882 45 K CB 1.830 34.348 32.500 0.030 0.000 1.420 45 K HN 0.382 nan 8.250 nan 0.000 0.455 46 M N 3.478 123.107 119.600 0.048 0.000 2.326 46 M HA 0.427 4.911 4.480 0.007 0.000 0.292 46 M C -0.845 175.542 176.300 0.144 0.000 1.081 46 M CA -0.834 54.516 55.300 0.082 0.000 0.919 46 M CB 1.789 34.414 32.600 0.041 0.000 1.634 46 M HN 0.627 nan 8.290 nan 0.000 0.451 47 I N -0.802 119.876 120.570 0.181 0.000 3.042 47 I HA 1.084 5.258 4.170 0.007 0.000 0.310 47 I C -0.310 175.916 176.117 0.181 0.000 1.117 47 I CA -0.935 60.468 61.300 0.172 0.000 1.003 47 I CB 2.519 40.558 38.000 0.064 0.000 1.228 47 I HN 0.666 nan 8.210 nan 0.000 0.443 48 G N 0.840 109.600 108.800 -0.067 0.000 2.719 48 G HA2 0.640 4.604 3.960 0.007 0.000 0.298 48 G HA3 0.640 4.604 3.960 0.007 0.000 0.298 48 G C -0.681 173.975 174.900 -0.405 0.000 1.433 48 G CA -0.336 44.416 45.100 -0.579 0.000 1.034 48 G HN 1.053 nan 8.290 nan 0.000 0.517 49 G N 0.513 109.117 108.800 -0.327 0.000 3.075 49 G HA2 0.419 4.383 3.960 0.007 0.000 0.156 49 G HA3 0.419 4.383 3.960 0.007 0.000 0.156 49 G C 0.969 175.750 174.900 -0.199 0.000 1.403 49 G CA -0.148 44.831 45.100 -0.201 0.000 1.033 49 G HN 0.543 nan 8.290 nan 0.000 0.589 50 I N 0.849 121.340 120.570 -0.131 0.000 2.202 50 I HA 0.142 4.316 4.170 0.007 0.000 0.242 50 I C 1.922 177.970 176.117 -0.115 0.000 1.091 50 I CA 1.487 62.723 61.300 -0.107 0.000 1.368 50 I CB -0.316 37.640 38.000 -0.072 0.000 1.058 50 I HN 0.317 nan 8.210 nan 0.000 0.410 51 G N -0.051 108.685 108.800 -0.106 0.000 3.963 51 G HA2 0.535 4.499 3.960 0.007 0.000 0.315 51 G HA3 0.535 4.499 3.960 0.007 0.000 0.315 51 G C 0.375 175.217 174.900 -0.096 0.000 1.254 51 G CA 0.046 45.097 45.100 -0.082 0.000 1.395 51 G HN 0.808 nan 8.290 nan 0.000 0.538 52 G N 0.582 109.275 108.800 -0.177 0.000 2.632 52 G HA2 -0.062 3.902 3.960 0.007 0.000 0.224 52 G HA3 -0.062 3.902 3.960 0.007 0.000 0.224 52 G C -0.452 174.250 174.900 -0.330 0.000 1.341 52 G CA -0.575 44.426 45.100 -0.165 0.000 0.880 52 G HN 0.587 nan 8.290 nan 0.000 0.566 53 F N 0.343 120.290 119.950 -0.005 0.000 2.575 53 F HA 0.846 5.373 4.527 -0.001 0.000 0.330 53 F C 1.045 176.840 175.800 -0.008 0.000 1.056 53 F CA -0.332 57.664 58.000 -0.006 0.000 0.964 53 F CB 1.759 40.757 39.000 -0.005 0.000 1.258 53 F HN 0.742 nan 8.300 nan 0.000 0.484 54 I N -1.501 119.179 120.570 0.184 0.000 3.074 54 I HA 0.623 4.797 4.170 0.007 0.000 0.310 54 I C -1.599 174.567 176.117 0.082 0.000 1.153 54 I CA -1.168 60.189 61.300 0.095 0.000 0.993 54 I CB 2.675 40.698 38.000 0.039 0.000 1.237 54 I HN 0.423 nan 8.210 nan 0.000 0.443 55 K N 3.186 123.608 120.400 0.038 0.000 2.138 55 K HA 0.730 5.054 4.320 0.007 0.000 0.263 55 K C -0.958 175.625 176.600 -0.028 0.000 0.965 55 K CA -0.838 55.458 56.287 0.015 0.000 0.868 55 K CB 2.558 35.063 32.500 0.010 0.000 1.083 55 K HN 0.624 nan 8.250 nan 0.000 0.443 56 V N -1.061 118.821 119.914 -0.052 0.000 3.049 56 V HA 0.500 4.624 4.120 0.007 0.000 0.309 56 V C -0.844 175.124 176.094 -0.210 0.000 1.148 56 V CA -1.379 60.853 62.300 -0.114 0.000 0.990 56 V CB 1.917 33.703 31.823 -0.062 0.000 1.039 56 V HN 0.694 nan 8.190 nan 0.000 0.430 57 R N 2.590 122.854 120.500 -0.393 0.000 2.220 57 R HA 0.332 4.676 4.340 0.007 0.000 0.340 57 R C -0.173 175.861 176.300 -0.443 0.000 1.076 57 R CA -0.284 55.409 56.100 -0.678 0.000 0.920 57 R CB 1.125 30.565 30.300 -1.433 0.000 1.062 57 R HN 0.919 nan 8.270 nan 0.000 0.469 58 Q N 3.999 123.668 119.800 -0.218 0.000 2.296 58 Q HA 0.070 4.414 4.340 0.007 0.000 0.263 58 Q C -1.277 174.633 176.000 -0.151 0.000 1.026 58 Q CA -0.054 55.687 55.803 -0.104 0.000 0.912 58 Q CB 0.491 29.225 28.738 -0.006 0.000 1.198 58 Q HN 0.472 nan 8.270 nan 0.000 0.407 59 Y N 2.849 123.192 120.300 0.072 0.000 2.328 59 Y HA 0.258 4.812 4.550 0.008 0.000 0.337 59 Y C 0.046 175.987 175.900 0.069 0.000 1.008 59 Y CA -0.766 57.392 58.100 0.098 0.000 1.129 59 Y CB 1.330 39.832 38.460 0.069 0.000 1.185 59 Y HN 0.605 nan 8.280 nan 0.000 0.476 60 D N 2.246 122.769 120.400 0.205 0.000 2.283 60 D HA 0.082 4.726 4.640 0.007 0.000 0.248 60 D C -0.322 176.048 176.300 0.116 0.000 1.072 60 D CA -0.300 53.777 54.000 0.129 0.000 0.929 60 D CB 1.210 42.065 40.800 0.091 0.000 1.182 60 D HN 0.617 nan 8.370 nan 0.000 0.433 61 Q N 0.804 120.652 119.800 0.081 0.000 2.409 61 Q HA -0.192 4.152 4.340 0.007 0.000 0.363 61 Q C -1.586 174.448 176.000 0.057 0.000 1.356 61 Q CA 0.447 56.286 55.803 0.060 0.000 1.044 61 Q CB -0.668 28.101 28.738 0.052 0.000 1.173 61 Q HN 0.275 nan 8.270 nan 0.000 0.309 62 I N 3.847 124.447 120.570 0.049 0.000 2.499 62 I HA 0.309 4.483 4.170 0.007 0.000 0.288 62 I C -0.191 175.939 176.117 0.022 0.000 1.048 62 I CA -0.894 60.426 61.300 0.034 0.000 1.062 62 I CB 1.444 39.465 38.000 0.035 0.000 1.238 62 I HN 0.556 nan 8.210 nan 0.000 0.426 63 L N 8.081 129.312 121.223 0.012 0.000 2.371 63 L HA 0.646 4.991 4.340 0.007 0.000 0.272 63 L C -0.622 176.253 176.870 0.008 0.000 1.124 63 L CA 0.296 55.144 54.840 0.012 0.000 0.816 63 L CB 0.915 42.980 42.059 0.009 0.000 1.129 63 L HN 0.579 nan 8.230 nan 0.000 0.448 64 I N 3.577 124.156 120.570 0.014 0.000 2.715 64 I HA 0.277 4.451 4.170 0.007 0.000 0.288 64 I C -1.510 174.621 176.117 0.023 0.000 1.371 64 I CA -0.435 60.873 61.300 0.013 0.000 1.056 64 I CB 1.578 39.585 38.000 0.011 0.000 1.339 64 I HN 0.849 nan 8.210 nan 0.000 0.425 65 E N 8.494 128.708 120.200 0.022 0.000 2.081 65 E HA 0.423 4.777 4.350 0.007 0.000 0.281 65 E C -1.160 175.466 176.600 0.043 0.000 0.986 65 E CA -0.641 55.780 56.400 0.035 0.000 0.796 65 E CB 0.947 30.660 29.700 0.022 0.000 1.085 65 E HN 0.565 nan 8.360 nan 0.000 0.398 66 I N 4.996 125.604 120.570 0.063 0.000 2.307 66 I HA 0.131 4.305 4.170 0.007 0.000 0.287 66 I C 0.118 176.289 176.117 0.090 0.000 1.054 66 I CA -0.737 60.596 61.300 0.055 0.000 1.218 66 I CB 0.851 38.870 38.000 0.032 0.000 1.398 66 I HN 0.725 nan 8.210 nan 0.000 0.475 67 C N 5.749 125.093 119.300 0.073 0.000 4.300 67 C HA -0.170 4.294 4.460 0.007 0.000 0.304 67 C C 1.587 176.672 174.990 0.159 0.000 1.367 67 C CA 0.628 59.700 59.018 0.089 0.000 2.032 67 C CB -2.187 25.596 27.740 0.071 0.000 1.285 67 C HN 1.307 nan 8.230 nan 0.000 0.737 68 G N 0.028 108.891 108.800 0.105 0.000 2.225 68 G HA2 -0.228 3.736 3.960 0.007 0.000 0.254 68 G HA3 -0.228 3.736 3.960 0.007 0.000 0.254 68 G C -0.312 174.567 174.900 -0.035 0.000 0.988 68 G CA 0.787 45.913 45.100 0.043 0.000 0.625 68 G HN 1.139 nan 8.290 nan 0.000 0.527 69 H N 0.961 120.033 119.070 0.003 0.000 2.459 69 H HA 0.603 5.163 4.556 0.007 0.000 0.332 69 H C 0.321 175.651 175.328 0.003 0.000 1.094 69 H CA -0.455 55.595 56.048 0.004 0.000 1.224 69 H CB 1.056 30.821 29.762 0.004 0.000 1.449 69 H HN 0.252 nan 8.280 nan 0.000 0.484 70 K N 1.836 122.287 120.400 0.084 0.000 2.218 70 K HA 0.715 5.039 4.320 0.007 0.000 0.276 70 K C -0.532 176.107 176.600 0.065 0.000 1.022 70 K CA -0.628 55.692 56.287 0.055 0.000 0.946 70 K CB 1.321 33.835 32.500 0.024 0.000 1.000 70 K HN 0.642 nan 8.250 nan 0.000 0.468 71 A N 1.844 124.693 122.820 0.048 0.000 2.572 71 A HA 0.671 4.996 4.320 0.007 0.000 0.295 71 A C -1.206 176.396 177.584 0.030 0.000 1.072 71 A CA -0.751 51.310 52.037 0.040 0.000 0.691 71 A CB 1.362 20.385 19.000 0.038 0.000 1.291 71 A HN 0.434 nan 8.150 nan 0.000 0.404 72 I N 0.738 121.325 120.570 0.028 0.000 2.478 72 I HA 0.898 5.072 4.170 0.007 0.000 0.287 72 I C 0.596 176.730 176.117 0.029 0.000 1.042 72 I CA 0.149 61.465 61.300 0.027 0.000 1.067 72 I CB 0.673 38.687 38.000 0.025 0.000 1.233 72 I HN 1.793 nan 8.210 nan 0.000 0.431 73 G N 2.728 111.548 108.800 0.033 0.000 2.435 73 G HA2 0.497 4.461 3.960 0.007 0.000 0.296 73 G HA3 0.497 4.461 3.960 0.007 0.000 0.296 73 G C -0.719 174.211 174.900 0.050 0.000 1.240 73 G CA -0.311 44.812 45.100 0.038 0.000 0.872 73 G HN 0.602 nan 8.290 nan 0.000 0.480 74 T N 0.296 114.880 114.554 0.050 0.000 2.856 74 T HA 0.591 4.945 4.350 0.007 0.000 0.292 74 T C -0.386 174.353 174.700 0.065 0.000 0.980 74 T CA -0.102 62.036 62.100 0.065 0.000 1.091 74 T CB 1.482 70.383 68.868 0.056 0.000 0.936 74 T HN 0.646 nan 8.240 nan 0.000 0.503 75 V N 4.177 124.148 119.914 0.096 0.000 2.760 75 V HA 0.455 4.579 4.120 0.007 0.000 0.309 75 V C -0.654 175.512 176.094 0.120 0.000 1.077 75 V CA -0.919 61.436 62.300 0.092 0.000 0.910 75 V CB 1.936 33.810 31.823 0.085 0.000 1.008 75 V HN 0.720 nan 8.190 nan 0.000 0.424 76 L N 4.726 125.991 121.223 0.070 0.000 2.295 76 L HA 0.570 4.914 4.340 0.007 0.000 0.281 76 L C -0.510 176.377 176.870 0.029 0.000 1.018 76 L CA -0.659 54.203 54.840 0.037 0.000 0.841 76 L CB 1.653 43.719 42.059 0.011 0.000 1.218 76 L HN 0.370 nan 8.230 nan 0.000 0.424 77 V N 2.545 122.485 119.914 0.043 0.000 2.546 77 V HA 0.885 5.009 4.120 0.007 0.000 0.284 77 V C 0.697 176.757 176.094 -0.056 0.000 1.050 77 V CA -0.037 62.272 62.300 0.015 0.000 0.981 77 V CB 1.151 33.018 31.823 0.073 0.000 0.990 77 V HN 0.962 nan 8.190 nan 0.000 0.474 78 G N 5.013 113.786 108.800 -0.046 0.000 2.321 78 G HA2 0.393 4.357 3.960 0.007 0.000 0.296 78 G HA3 0.393 4.357 3.960 0.007 0.000 0.296 78 G C -3.236 171.644 174.900 -0.035 0.000 1.287 78 G CA -0.588 44.477 45.100 -0.057 0.000 0.846 78 G HN 0.443 nan 8.290 nan 0.000 0.508 79 P HA 0.255 nan 4.420 nan 0.000 0.231 79 P C -0.212 177.078 177.300 -0.016 0.000 1.811 79 P CA 0.347 63.435 63.100 -0.019 0.000 1.051 79 P CB 0.356 32.047 31.700 -0.015 0.000 1.951 80 T N 1.942 116.486 114.554 -0.016 0.000 2.888 80 T HA 0.499 4.853 4.350 0.007 0.000 0.284 80 T C -1.826 172.865 174.700 -0.013 0.000 1.017 80 T CA -2.355 59.736 62.100 -0.015 0.000 1.022 80 T CB 1.325 70.184 68.868 -0.015 0.000 1.013 80 T HN -0.073 nan 8.240 nan 0.000 0.465 81 P HA 0.152 nan 4.420 nan 0.000 0.237 81 P C -0.237 177.057 177.300 -0.010 0.000 1.178 81 P CA 0.318 63.411 63.100 -0.011 0.000 0.766 81 P CB -0.095 31.598 31.700 -0.011 0.000 0.876 82 V N -4.561 115.347 119.914 -0.011 0.000 3.087 82 V HA 0.505 4.630 4.120 0.007 0.000 0.306 82 V C -0.778 175.310 176.094 -0.010 0.000 1.187 82 V CA -1.436 60.858 62.300 -0.010 0.000 0.999 82 V CB 1.767 33.584 31.823 -0.010 0.000 1.049 82 V HN -0.296 nan 8.190 nan 0.000 0.431 83 N N 1.944 120.639 118.700 -0.009 0.000 2.497 83 N HA 0.555 5.300 4.740 0.007 0.000 0.268 83 N C -0.780 174.726 175.510 -0.007 0.000 1.171 83 N CA 0.168 53.214 53.050 -0.008 0.000 0.948 83 N CB 1.034 39.517 38.487 -0.006 0.000 1.069 83 N HN 0.747 nan 8.380 nan 0.000 0.460 84 I N 3.114 123.680 120.570 -0.007 0.000 2.436 84 I HA 0.278 4.452 4.170 0.007 0.000 0.289 84 I C -0.450 175.664 176.117 -0.005 0.000 1.010 84 I CA -0.766 60.529 61.300 -0.008 0.000 1.098 84 I CB 1.642 39.636 38.000 -0.011 0.000 1.266 84 I HN 0.154 nan 8.210 nan 0.000 0.434 85 I N 5.681 126.248 120.570 -0.006 0.000 2.297 85 I HA 0.369 4.543 4.170 0.007 0.000 0.291 85 I C 0.851 176.964 176.117 -0.007 0.000 1.033 85 I CA -0.083 61.214 61.300 -0.004 0.000 1.253 85 I CB 0.468 38.465 38.000 -0.006 0.000 1.396 85 I HN 0.581 nan 8.210 nan 0.000 0.476 86 G N 5.546 114.344 108.800 -0.003 0.000 2.535 86 G HA2 0.387 4.351 3.960 0.007 0.000 0.303 86 G HA3 0.387 4.351 3.960 0.007 0.000 0.303 86 G C 0.904 175.801 174.900 -0.004 0.000 1.237 86 G CA -0.552 44.545 45.100 -0.005 0.000 0.986 86 G HN 0.570 nan 8.290 nan 0.000 0.494 87 R N 0.134 120.631 120.500 -0.004 0.000 2.139 87 R HA -0.165 4.179 4.340 0.007 0.000 0.243 87 R C 2.436 178.737 176.300 0.000 0.000 1.145 87 R CA 1.627 57.724 56.100 -0.003 0.000 0.976 87 R CB -0.204 30.095 30.300 -0.002 0.000 0.866 87 R HN 0.717 nan 8.270 nan 0.000 0.449 88 N N 1.256 119.959 118.700 0.005 0.000 2.205 88 N HA -0.199 4.545 4.740 0.007 0.000 0.186 88 N C 1.490 177.006 175.510 0.010 0.000 1.015 88 N CA 1.519 54.575 53.050 0.010 0.000 0.862 88 N CB -0.263 38.233 38.487 0.015 0.000 0.986 88 N HN 0.324 nan 8.380 nan 0.000 0.429 89 L N -0.436 120.791 121.223 0.007 0.000 2.515 89 L HA 0.226 4.571 4.340 0.007 0.000 0.223 89 L C 2.338 179.206 176.870 -0.004 0.000 1.079 89 L CA -0.009 54.835 54.840 0.006 0.000 0.857 89 L CB -0.151 41.913 42.059 0.009 0.000 1.050 89 L HN -0.022 nan 8.230 nan 0.000 0.476 90 L N 0.255 121.472 121.223 -0.010 0.000 2.027 90 L HA -0.163 4.181 4.340 0.007 0.000 0.206 90 L C 2.898 179.753 176.870 -0.025 0.000 1.074 90 L CA 1.970 56.796 54.840 -0.024 0.000 0.745 90 L CB -1.138 40.907 42.059 -0.023 0.000 0.898 90 L HN 0.400 nan 8.230 nan 0.000 0.433 91 T N -2.387 112.160 114.554 -0.013 0.000 2.699 91 T HA -0.306 4.048 4.350 0.007 0.000 0.268 91 T C 1.728 176.425 174.700 -0.006 0.000 1.036 91 T CA 1.518 63.613 62.100 -0.008 0.000 1.147 91 T CB -0.565 68.302 68.868 -0.001 0.000 0.862 91 T HN 0.422 nan 8.240 nan 0.000 0.446 92 Q N 1.182 120.983 119.800 0.001 0.000 2.364 92 Q HA 0.098 4.442 4.340 0.007 0.000 0.209 92 Q C 2.128 178.137 176.000 0.015 0.000 0.977 92 Q CA 1.085 56.895 55.803 0.012 0.000 0.885 92 Q CB -0.469 28.281 28.738 0.020 0.000 0.941 92 Q HN 0.851 nan 8.270 nan 0.000 0.464 93 I N -4.152 116.409 120.570 -0.016 0.000 3.877 93 I HA 0.424 4.598 4.170 0.007 0.000 0.332 93 I C 0.474 176.527 176.117 -0.106 0.000 1.525 93 I CA 0.026 61.296 61.300 -0.050 0.000 1.146 93 I CB -0.117 37.795 38.000 -0.145 0.000 1.137 93 I HN 0.088 nan 8.210 nan 0.000 0.424 94 G N 1.976 110.750 108.800 -0.044 0.000 2.323 94 G HA2 -0.312 3.652 3.960 0.007 0.000 0.292 94 G HA3 -0.312 3.652 3.960 0.007 0.000 0.292 94 G C 0.112 174.973 174.900 -0.065 0.000 1.040 94 G CA 0.253 45.329 45.100 -0.040 0.000 0.942 94 G HN 0.636 nan 8.290 nan 0.000 0.506 95 C N 1.573 120.833 119.300 -0.067 0.000 2.415 95 C HA 0.864 5.328 4.460 0.007 0.000 0.369 95 C C 1.106 176.076 174.990 -0.034 0.000 1.279 95 C CA 0.633 59.614 59.018 -0.062 0.000 1.886 95 C CB -0.183 27.519 27.740 -0.064 0.000 2.468 95 C HN 1.103 nan 8.230 nan 0.000 0.553 96 T N 4.132 118.670 114.554 -0.026 0.000 2.865 96 T HA 0.629 4.983 4.350 0.007 0.000 0.294 96 T C -0.937 173.764 174.700 0.002 0.000 1.119 96 T CA -0.789 61.304 62.100 -0.012 0.000 1.007 96 T CB 1.018 69.876 68.868 -0.015 0.000 1.225 96 T HN 0.579 nan 8.240 nan 0.000 0.515 97 L N 1.732 122.968 121.223 0.022 0.000 2.309 97 L HA 0.581 4.925 4.340 0.007 0.000 0.282 97 L C -0.091 176.825 176.870 0.077 0.000 1.036 97 L CA -0.766 54.112 54.840 0.064 0.000 0.806 97 L CB 1.206 43.325 42.059 0.100 0.000 1.220 97 L HN 0.704 nan 8.230 nan 0.000 0.429 98 N N 3.917 122.684 118.700 0.113 0.000 2.260 98 N HA 0.682 5.426 4.740 0.007 0.000 0.293 98 N C -1.338 174.296 175.510 0.206 0.000 1.058 98 N CA -0.342 52.741 53.050 0.055 0.000 0.824 98 N CB 2.868 41.358 38.487 0.006 0.000 1.551 98 N HN 0.394 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.937 119.950 -0.022 0.000 2.286 99 F HA 0.000 4.531 4.527 0.006 0.000 0.279 99 F CA 0.000 57.987 58.000 -0.021 0.000 1.383 99 F CB 0.000 38.980 39.000 -0.033 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574