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 1fgc_1_C DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRNLL 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 0.000 177.306 177.300 0.009 0.000 1.155 1 P CA 0.000 63.118 63.100 0.030 0.000 0.800 1 P CB 0.000 31.723 31.700 0.038 0.000 0.726 2 Q N 0.595 120.404 119.800 0.016 0.000 2.322 2 Q HA 0.667 5.006 4.340 -0.001 0.000 0.265 2 Q C -1.116 174.894 176.000 0.017 0.000 0.985 2 Q CA -0.645 55.165 55.803 0.012 0.000 0.849 2 Q CB 1.059 29.808 28.738 0.019 0.000 1.274 2 Q HN 0.357 nan 8.270 nan 0.000 0.449 3 I N 4.097 124.670 120.570 0.006 0.000 2.355 3 I HA 0.253 4.422 4.170 -0.001 0.000 0.288 3 I C 0.532 176.648 176.117 -0.003 0.000 0.999 3 I CA -0.686 60.620 61.300 0.010 0.000 1.163 3 I CB 1.706 39.705 38.000 -0.001 0.000 1.316 3 I HN 0.701 nan 8.210 nan 0.000 0.454 4 T N 3.724 118.288 114.554 0.017 0.000 2.788 4 T HA 0.447 4.796 4.350 -0.001 0.000 0.287 4 T C 0.456 175.105 174.700 -0.084 0.000 1.007 4 T CA -0.551 61.525 62.100 -0.040 0.000 1.005 4 T CB 1.227 70.132 68.868 0.061 0.000 1.012 4 T HN 0.482 nan 8.240 nan 0.000 0.530 5 L N -0.172 120.901 121.223 -0.250 0.000 2.965 5 L HA 0.335 4.674 4.340 -0.001 0.000 0.254 5 L C 1.082 177.853 176.870 -0.165 0.000 1.220 5 L CA -0.601 54.123 54.840 -0.192 0.000 1.023 5 L CB -0.287 41.650 42.059 -0.204 0.000 1.355 5 L HN 0.764 nan 8.230 nan 0.000 0.545 6 W N 0.707 122.002 121.300 -0.008 0.000 2.402 6 W HA -0.050 4.609 4.660 -0.001 0.000 0.286 6 W C 1.231 177.744 176.519 -0.010 0.000 1.221 6 W CA 0.417 57.756 57.345 -0.009 0.000 1.257 6 W CB 0.247 29.703 29.460 -0.006 0.000 1.120 6 W HN -0.060 nan 8.180 nan 0.000 0.551 7 K N 0.286 120.809 120.400 0.205 0.000 2.350 7 K HA 0.374 4.693 4.320 -0.001 0.000 0.241 7 K C -0.247 176.387 176.600 0.057 0.000 0.994 7 K CA -1.175 55.180 56.287 0.114 0.000 0.839 7 K CB 1.143 33.705 32.500 0.104 0.000 1.244 7 K HN -0.206 nan 8.250 nan 0.000 0.443 8 R N 2.163 122.684 120.500 0.035 0.000 2.538 8 R HA 0.027 4.367 4.340 -0.001 0.000 0.282 8 R C -1.855 174.453 176.300 0.013 0.000 1.009 8 R CA -0.937 55.171 56.100 0.014 0.000 1.063 8 R CB -0.154 30.151 30.300 0.009 0.000 0.945 8 R HN 0.258 nan 8.270 nan 0.000 0.414 9 P HA 0.052 nan 4.420 nan 0.000 0.252 9 P C -0.818 176.482 177.300 0.000 0.000 1.727 9 P CA 0.247 63.348 63.100 0.000 0.000 1.134 9 P CB 0.177 31.869 31.700 -0.013 0.000 1.876 10 L N 3.750 124.978 121.223 0.007 0.000 2.289 10 L HA 0.543 4.883 4.340 -0.001 0.000 0.285 10 L C 0.768 177.643 176.870 0.008 0.000 1.049 10 L CA -0.907 53.937 54.840 0.006 0.000 0.804 10 L CB 1.788 43.852 42.059 0.008 0.000 1.195 10 L HN 0.139 nan 8.230 nan 0.000 0.428 11 V N -0.860 119.058 119.914 0.006 0.000 3.040 11 V HA 0.596 4.715 4.120 -0.001 0.000 0.312 11 V C -0.087 176.013 176.094 0.011 0.000 1.115 11 V CA -0.656 61.650 62.300 0.011 0.000 0.998 11 V CB 1.866 33.695 31.823 0.011 0.000 1.042 11 V HN 0.630 nan 8.190 nan 0.000 0.433 12 T N 4.424 118.987 114.554 0.015 0.000 2.832 12 T HA 0.656 5.005 4.350 -0.001 0.000 0.296 12 T C 0.019 174.728 174.700 0.015 0.000 0.968 12 T CA 0.259 62.367 62.100 0.013 0.000 1.107 12 T CB 0.313 69.189 68.868 0.013 0.000 0.916 12 T HN 0.946 nan 8.240 nan 0.000 0.517 13 I N -0.284 120.291 120.570 0.009 0.000 3.002 13 I HA 0.909 5.078 4.170 -0.001 0.000 0.310 13 I C -0.818 175.301 176.117 0.002 0.000 1.087 13 I CA -1.528 59.777 61.300 0.009 0.000 1.017 13 I CB 2.257 40.260 38.000 0.004 0.000 1.226 13 I HN 0.280 nan 8.210 nan 0.000 0.443 14 K N 4.653 125.054 120.400 0.002 0.000 2.463 14 K HA 0.727 5.047 4.320 -0.001 0.000 0.255 14 K C -1.812 174.781 176.600 -0.011 0.000 0.942 14 K CA -0.508 55.776 56.287 -0.005 0.000 0.814 14 K CB 1.427 33.925 32.500 -0.002 0.000 1.122 14 K HN 0.836 nan 8.250 nan 0.000 0.425 15 I N 2.792 123.349 120.570 -0.022 0.000 2.722 15 I HA 0.444 4.613 4.170 -0.001 0.000 0.292 15 I C 0.194 176.281 176.117 -0.050 0.000 1.267 15 I CA -0.010 61.269 61.300 -0.035 0.000 1.036 15 I CB 1.917 39.892 38.000 -0.042 0.000 1.281 15 I HN 0.845 nan 8.210 nan 0.000 0.423 16 G N 4.532 113.297 108.800 -0.059 0.000 2.258 16 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.274 16 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.274 16 G C 1.038 175.910 174.900 -0.046 0.000 1.021 16 G CA 0.615 45.674 45.100 -0.069 0.000 0.798 16 G HN 2.139 nan 8.290 nan 0.000 0.507 17 G N -2.166 106.614 108.800 -0.032 0.000 2.143 17 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.249 17 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.249 17 G C 0.094 174.980 174.900 -0.022 0.000 0.981 17 G CA 1.075 46.161 45.100 -0.023 0.000 0.665 17 G HN 1.208 nan 8.290 nan 0.000 0.528 18 Q N -0.747 119.037 119.800 -0.026 0.000 2.377 18 Q HA 0.701 5.040 4.340 -0.001 0.000 0.271 18 Q C -0.149 175.840 176.000 -0.018 0.000 1.077 18 Q CA -0.889 54.900 55.803 -0.023 0.000 0.820 18 Q CB 2.174 30.895 28.738 -0.029 0.000 1.347 18 Q HN 0.257 nan 8.270 nan 0.000 0.444 19 L N 2.184 123.399 121.223 -0.013 0.000 2.289 19 L HA 0.545 4.884 4.340 -0.001 0.000 0.285 19 L C -0.255 176.609 176.870 -0.010 0.000 1.049 19 L CA -0.221 54.614 54.840 -0.009 0.000 0.804 19 L CB 0.884 42.940 42.059 -0.006 0.000 1.195 19 L HN 0.493 nan 8.230 nan 0.000 0.428 20 K N 2.075 122.470 120.400 -0.008 0.000 2.522 20 K HA 0.455 4.774 4.320 -0.001 0.000 0.275 20 K C -1.332 175.265 176.600 -0.004 0.000 1.006 20 K CA -1.040 55.242 56.287 -0.008 0.000 0.890 20 K CB 2.348 34.840 32.500 -0.013 0.000 1.475 20 K HN 0.327 nan 8.250 nan 0.000 0.441 21 E N 0.916 121.114 120.200 -0.004 0.000 2.156 21 E HA 0.515 4.864 4.350 -0.001 0.000 0.279 21 E C -1.121 175.477 176.600 -0.003 0.000 0.965 21 E CA -0.489 55.910 56.400 -0.001 0.000 0.789 21 E CB 1.896 31.596 29.700 0.000 0.000 1.098 21 E HN 0.640 nan 8.360 nan 0.000 0.397 22 A N 2.863 125.682 122.820 -0.002 0.000 2.413 22 A HA 0.564 4.883 4.320 -0.001 0.000 0.307 22 A C -1.146 176.436 177.584 -0.004 0.000 1.087 22 A CA -0.759 51.276 52.037 -0.004 0.000 0.750 22 A CB 1.125 20.123 19.000 -0.004 0.000 1.296 22 A HN 0.458 nan 8.150 nan 0.000 0.423 23 L N 2.195 123.414 121.223 -0.007 0.000 2.260 23 L HA 0.464 4.803 4.340 -0.001 0.000 0.289 23 L C -0.659 176.204 176.870 -0.012 0.000 1.057 23 L CA -0.146 54.688 54.840 -0.009 0.000 0.811 23 L CB 0.416 42.469 42.059 -0.011 0.000 1.184 23 L HN 0.580 nan 8.230 nan 0.000 0.429 24 L N 5.154 126.369 121.223 -0.014 0.000 2.407 24 L HA 0.220 4.559 4.340 -0.001 0.000 0.282 24 L C -0.286 176.572 176.870 -0.020 0.000 1.110 24 L CA 0.011 54.841 54.840 -0.018 0.000 0.863 24 L CB 0.087 42.133 42.059 -0.022 0.000 1.207 24 L HN 0.593 nan 8.230 nan 0.000 0.454 25 D N 2.118 122.506 120.400 -0.019 0.000 2.460 25 D HA 0.102 4.742 4.640 -0.001 0.000 0.232 25 D C 1.269 177.557 176.300 -0.020 0.000 1.079 25 D CA -0.377 53.610 54.000 -0.022 0.000 0.864 25 D CB 1.432 42.218 40.800 -0.022 0.000 1.048 25 D HN 0.573 nan 8.370 nan 0.000 0.523 26 T N -0.190 114.351 114.554 -0.022 0.000 3.007 26 T HA 0.002 4.351 4.350 -0.001 0.000 0.270 26 T C 1.611 176.301 174.700 -0.017 0.000 1.107 26 T CA 0.605 62.694 62.100 -0.017 0.000 1.118 26 T CB 0.074 68.934 68.868 -0.014 0.000 0.889 26 T HN 0.304 nan 8.240 nan 0.000 0.506 27 G N 0.451 109.237 108.800 -0.024 0.000 3.141 27 G HA2 0.546 4.505 3.960 -0.001 0.000 0.218 27 G HA3 0.546 4.505 3.960 -0.001 0.000 0.218 27 G C 0.297 175.180 174.900 -0.027 0.000 1.170 27 G CA -0.022 45.062 45.100 -0.026 0.000 0.769 27 G HN 0.804 nan 8.290 nan 0.000 0.546 28 A N 0.112 122.918 122.820 -0.023 0.000 2.303 28 A HA 0.573 4.892 4.320 -0.001 0.000 0.320 28 A C 0.506 178.082 177.584 -0.013 0.000 1.192 28 A CA -0.497 51.526 52.037 -0.022 0.000 0.821 28 A CB 1.164 20.151 19.000 -0.021 0.000 1.188 28 A HN 0.013 nan 8.150 nan 0.000 0.492 29 D N 0.759 121.153 120.400 -0.010 0.000 2.123 29 D HA -0.027 4.612 4.640 -0.001 0.000 0.200 29 D C 0.069 176.372 176.300 0.006 0.000 0.976 29 D CA 1.586 55.586 54.000 -0.000 0.000 0.831 29 D CB 0.260 41.063 40.800 0.004 0.000 0.974 29 D HN 0.635 nan 8.370 nan 0.000 0.469 30 D N -0.829 119.574 120.400 0.006 0.000 2.449 30 D HA 0.291 4.931 4.640 -0.001 0.000 0.250 30 D C -0.347 175.959 176.300 0.010 0.000 1.050 30 D CA -0.327 53.682 54.000 0.014 0.000 1.024 30 D CB 1.213 42.027 40.800 0.024 0.000 1.218 30 D HN -0.258 nan 8.370 nan 0.000 0.566 31 T N 0.416 114.981 114.554 0.018 0.000 2.767 31 T HA 0.465 4.814 4.350 -0.001 0.000 0.284 31 T C -0.252 174.459 174.700 0.018 0.000 0.973 31 T CA -0.539 61.569 62.100 0.014 0.000 0.996 31 T CB 0.936 69.814 68.868 0.017 0.000 0.927 31 T HN 0.037 nan 8.240 nan 0.000 0.456 32 V N 5.371 125.289 119.914 0.008 0.000 2.407 32 V HA 0.481 4.600 4.120 -0.001 0.000 0.291 32 V C -0.465 175.628 176.094 -0.002 0.000 1.018 32 V CA -0.971 61.333 62.300 0.007 0.000 0.842 32 V CB 1.307 33.130 31.823 -0.000 0.000 0.996 32 V HN 0.714 nan 8.190 nan 0.000 0.426 33 I N 3.549 124.116 120.570 -0.004 0.000 2.460 33 I HA 0.380 4.549 4.170 -0.001 0.000 0.298 33 I C 0.745 176.849 176.117 -0.022 0.000 0.989 33 I CA -0.790 60.500 61.300 -0.017 0.000 1.173 33 I CB 1.932 39.915 38.000 -0.029 0.000 1.338 33 I HN 0.893 nan 8.210 nan 0.000 0.456 34 E N 3.265 123.450 120.200 -0.025 0.000 2.467 34 E HA -0.082 4.267 4.350 -0.001 0.000 0.264 34 E C -0.208 176.371 176.600 -0.036 0.000 1.020 34 E CA -0.395 55.989 56.400 -0.026 0.000 0.945 34 E CB 0.495 30.181 29.700 -0.023 0.000 0.942 34 E HN 0.427 nan 8.360 nan 0.000 0.449 35 E N 3.329 123.508 120.200 -0.035 0.000 2.694 35 E HA -0.067 4.282 4.350 -0.001 0.000 0.250 35 E C -0.600 175.970 176.600 -0.050 0.000 0.963 35 E CA 0.855 57.228 56.400 -0.045 0.000 0.949 35 E CB 0.059 29.735 29.700 -0.039 0.000 0.911 35 E HN 0.546 nan 8.360 nan 0.000 0.500 36 M N 1.789 121.349 119.600 -0.067 0.000 2.413 36 M HA 0.374 4.853 4.480 -0.001 0.000 0.287 36 M C -0.960 175.286 176.300 -0.090 0.000 1.186 36 M CA -0.718 54.537 55.300 -0.074 0.000 0.927 36 M CB 1.962 34.512 32.600 -0.083 0.000 1.715 36 M HN 0.054 nan 8.290 nan 0.000 0.478 37 S N 3.008 118.669 115.700 -0.065 0.000 4.051 37 S HA 0.273 4.742 4.470 -0.001 0.000 0.215 37 S C -0.289 174.267 174.600 -0.073 0.000 1.289 37 S CA -0.436 57.735 58.200 -0.049 0.000 0.907 37 S CB -1.034 62.154 63.200 -0.020 0.000 1.603 37 S HN 0.488 nan 8.310 nan 0.000 0.453 38 L N 5.363 126.494 121.223 -0.153 0.000 2.331 38 L HA 0.427 4.766 4.340 -0.001 0.000 0.278 38 L C -1.718 175.097 176.870 -0.092 0.000 1.106 38 L CA -1.662 53.023 54.840 -0.259 0.000 0.824 38 L CB 0.310 41.958 42.059 -0.686 0.000 1.142 38 L HN 0.234 nan 8.230 nan 0.000 0.443 39 P HA 0.588 nan 4.420 nan 0.000 0.278 39 P C -0.447 176.985 177.300 0.219 0.000 1.258 39 P CA -0.179 62.989 63.100 0.114 0.000 0.811 39 P CB 1.399 33.137 31.700 0.063 0.000 1.063 40 G N -0.099 108.871 108.800 0.283 0.000 2.440 40 G HA2 0.063 4.022 3.960 -0.001 0.000 0.684 40 G HA3 0.063 4.022 3.960 -0.001 0.000 0.684 40 G C -1.092 174.024 174.900 0.359 0.000 1.309 40 G CA -0.939 44.346 45.100 0.307 0.000 0.931 40 G HN 0.775 nan 8.290 nan 0.000 0.612 41 R N 0.327 120.943 120.500 0.194 0.000 2.490 41 R HA 0.694 5.033 4.340 -0.001 0.000 0.280 41 R C 0.421 176.732 176.300 0.017 0.000 1.077 41 R CA -0.050 56.070 56.100 0.033 0.000 1.065 41 R CB 0.281 30.567 30.300 -0.024 0.000 1.003 41 R HN 1.064 nan 8.270 nan 0.000 0.470 42 W N 2.290 123.439 121.300 -0.252 0.000 3.042 42 W HA 0.519 5.179 4.660 -0.000 0.000 0.342 42 W C -1.533 174.837 176.519 -0.247 0.000 1.240 42 W CA -1.111 55.968 57.345 -0.445 0.000 1.166 42 W CB 0.869 29.761 29.460 -0.947 0.000 1.469 42 W HN 0.528 nan 8.180 nan 0.000 0.579 43 K N 2.067 122.549 120.400 0.136 0.000 2.443 43 K HA 0.490 4.809 4.320 -0.001 0.000 0.252 43 K C -2.710 174.063 176.600 0.288 0.000 0.933 43 K CA -1.617 54.715 56.287 0.074 0.000 0.792 43 K CB 2.608 35.112 32.500 0.007 0.000 1.185 43 K HN -0.066 nan 8.250 nan 0.000 0.425 44 P HA 0.063 nan 4.420 nan 0.000 0.268 44 P C -1.520 175.865 177.300 0.141 0.000 1.205 44 P CA -0.048 63.222 63.100 0.283 0.000 0.771 44 P CB 0.710 32.543 31.700 0.221 0.000 0.858 45 K N 2.392 122.860 120.400 0.114 0.000 2.532 45 K HA 0.687 5.006 4.320 -0.001 0.000 0.265 45 K C -1.608 175.048 176.600 0.093 0.000 0.948 45 K CA -0.951 55.389 56.287 0.089 0.000 0.842 45 K CB 1.515 34.065 32.500 0.083 0.000 1.392 45 K HN 0.255 nan 8.250 nan 0.000 0.436 46 M N 4.945 124.612 119.600 0.112 0.000 2.190 46 M HA 0.488 4.967 4.480 -0.001 0.000 0.312 46 M C -1.342 175.136 176.300 0.296 0.000 0.990 46 M CA -0.627 54.779 55.300 0.175 0.000 0.927 46 M CB 1.214 33.871 32.600 0.096 0.000 1.571 46 M HN 0.515 nan 8.290 nan 0.000 0.427 47 I N 1.246 121.986 120.570 0.283 0.000 2.646 47 I HA 1.076 5.245 4.170 -0.001 0.000 0.299 47 I C -0.145 175.908 176.117 -0.106 0.000 1.036 47 I CA -0.792 60.597 61.300 0.149 0.000 1.074 47 I CB 2.110 40.134 38.000 0.041 0.000 1.258 47 I HN 0.679 nan 8.210 nan 0.000 0.430 48 G N 1.694 110.154 108.800 -0.567 0.000 2.798 48 G HA2 0.879 4.838 3.960 -0.001 0.000 0.286 48 G HA3 0.879 4.838 3.960 -0.001 0.000 0.286 48 G C -0.824 173.747 174.900 -0.548 0.000 1.389 48 G CA -0.507 43.965 45.100 -1.048 0.000 0.894 48 G HN 1.158 nan 8.290 nan 0.000 0.488 49 G N -1.415 107.112 108.800 -0.454 0.000 2.474 49 G HA2 0.382 4.341 3.960 -0.001 0.000 0.234 49 G HA3 0.382 4.341 3.960 -0.001 0.000 0.234 49 G C -0.987 173.805 174.900 -0.180 0.000 1.204 49 G CA -0.832 44.122 45.100 -0.242 0.000 0.939 49 G HN 0.724 nan 8.290 nan 0.000 0.491 50 I N 2.076 122.580 120.570 -0.110 0.000 2.683 50 I HA 0.316 4.485 4.170 -0.001 0.000 0.286 50 I C 1.603 177.682 176.117 -0.063 0.000 1.175 50 I CA 1.994 63.251 61.300 -0.072 0.000 1.429 50 I CB 0.682 38.652 38.000 -0.051 0.000 1.371 50 I HN 1.447 nan 8.210 nan 0.000 0.569 51 G N 3.704 112.481 108.800 -0.040 0.000 2.234 51 G HA2 -0.059 3.900 3.960 -0.001 0.000 0.235 51 G HA3 -0.059 3.900 3.960 -0.001 0.000 0.235 51 G C 0.501 175.402 174.900 0.000 0.000 0.997 51 G CA -0.152 44.937 45.100 -0.017 0.000 0.623 51 G HN 1.516 nan 8.290 nan 0.000 0.514 52 G N -1.256 107.525 108.800 -0.033 0.000 2.265 52 G HA2 0.429 4.388 3.960 -0.001 0.000 0.246 52 G HA3 0.429 4.388 3.960 -0.001 0.000 0.246 52 G C -0.642 174.203 174.900 -0.091 0.000 1.299 52 G CA -0.097 45.028 45.100 0.042 0.000 1.117 52 G HN 1.075 nan 8.290 nan 0.000 0.485 53 F N 0.722 120.673 119.950 0.002 0.000 2.523 53 F HA 0.850 5.377 4.527 -0.001 0.000 0.329 53 F C 0.860 176.661 175.800 0.002 0.000 1.061 53 F CA -0.481 57.521 58.000 0.003 0.000 0.967 53 F CB 1.929 40.932 39.000 0.005 0.000 1.218 53 F HN 0.648 nan 8.300 nan 0.000 0.480 54 I N -1.143 119.539 120.570 0.188 0.000 2.686 54 I HA 0.532 4.701 4.170 -0.001 0.000 0.295 54 I C -1.249 174.933 176.117 0.108 0.000 1.114 54 I CA -1.077 60.287 61.300 0.107 0.000 1.038 54 I CB 2.227 40.255 38.000 0.046 0.000 1.238 54 I HN 0.344 nan 8.210 nan 0.000 0.420 55 K N 4.370 124.813 120.400 0.072 0.000 2.276 55 K HA 0.593 4.912 4.320 -0.001 0.000 0.283 55 K C -0.471 176.143 176.600 0.023 0.000 1.044 55 K CA -0.486 55.833 56.287 0.055 0.000 0.944 55 K CB 1.940 34.464 32.500 0.039 0.000 1.012 55 K HN 0.622 nan 8.250 nan 0.000 0.472 56 V N 0.093 120.021 119.914 0.022 0.000 3.141 56 V HA 0.585 4.704 4.120 -0.001 0.000 0.312 56 V C -0.772 175.293 176.094 -0.048 0.000 1.157 56 V CA -1.346 60.946 62.300 -0.013 0.000 1.041 56 V CB 1.989 33.824 31.823 0.020 0.000 1.071 56 V HN 0.681 nan 8.190 nan 0.000 0.441 57 R N 1.416 121.846 120.500 -0.118 0.000 2.343 57 R HA 0.456 4.795 4.340 -0.001 0.000 0.320 57 R C -0.713 175.547 176.300 -0.066 0.000 0.956 57 R CA -0.443 55.515 56.100 -0.236 0.000 0.836 57 R CB 1.900 31.733 30.300 -0.779 0.000 1.151 57 R HN 0.901 nan 8.270 nan 0.000 0.450 58 Q N 3.581 123.390 119.800 0.014 0.000 2.314 58 Q HA 0.146 4.485 4.340 -0.001 0.000 0.257 58 Q C -1.359 174.626 176.000 -0.026 0.000 0.975 58 Q CA -0.167 55.666 55.803 0.051 0.000 0.933 58 Q CB 0.581 29.362 28.738 0.071 0.000 1.195 58 Q HN 0.499 nan 8.270 nan 0.000 0.426 59 Y N 2.740 123.106 120.300 0.110 0.000 2.335 59 Y HA 0.295 4.844 4.550 -0.001 0.000 0.338 59 Y C -0.203 175.742 175.900 0.076 0.000 0.977 59 Y CA -0.780 57.387 58.100 0.113 0.000 1.114 59 Y CB 1.494 40.001 38.460 0.080 0.000 1.182 59 Y HN 0.609 nan 8.280 nan 0.000 0.463 60 D N 2.179 122.695 120.400 0.193 0.000 2.277 60 D HA 0.179 4.818 4.640 -0.001 0.000 0.250 60 D C -0.327 176.043 176.300 0.116 0.000 1.032 60 D CA -0.345 53.730 54.000 0.125 0.000 0.947 60 D CB 1.216 42.064 40.800 0.081 0.000 1.159 60 D HN 0.577 nan 8.370 nan 0.000 0.460 61 Q N -0.079 119.771 119.800 0.082 0.000 2.435 61 Q HA -0.171 4.168 4.340 -0.001 0.000 0.312 61 Q C -0.517 175.522 176.000 0.065 0.000 1.333 61 Q CA 0.369 56.211 55.803 0.064 0.000 0.883 61 Q CB -0.796 27.975 28.738 0.055 0.000 1.170 61 Q HN 0.356 nan 8.270 nan 0.000 0.443 62 I N 1.119 121.729 120.570 0.067 0.000 2.342 62 I HA 0.279 4.448 4.170 -0.001 0.000 0.291 62 I C 0.941 177.074 176.117 0.027 0.000 1.010 62 I CA -0.490 60.837 61.300 0.045 0.000 1.308 62 I CB 0.952 38.975 38.000 0.037 0.000 1.400 62 I HN 0.195 nan 8.210 nan 0.000 0.488 63 I N 7.107 127.687 120.570 0.016 0.000 2.441 63 I HA 0.309 4.478 4.170 -0.001 0.000 0.287 63 I C 0.070 176.190 176.117 0.005 0.000 1.049 63 I CA 0.001 61.309 61.300 0.013 0.000 1.381 63 I CB 1.127 39.133 38.000 0.010 0.000 1.409 63 I HN 0.460 nan 8.210 nan 0.000 0.523 64 I N 6.061 126.638 120.570 0.011 0.000 2.722 64 I HA 0.345 4.514 4.170 -0.001 0.000 0.295 64 I C -0.972 175.157 176.117 0.019 0.000 1.161 64 I CA -0.457 60.848 61.300 0.009 0.000 1.032 64 I CB 2.341 40.346 38.000 0.008 0.000 1.244 64 I HN 0.597 nan 8.210 nan 0.000 0.421 65 E N 7.183 127.394 120.200 0.018 0.000 2.151 65 E HA 0.510 4.859 4.350 -0.001 0.000 0.275 65 E C -1.456 175.169 176.600 0.041 0.000 0.936 65 E CA -0.696 55.723 56.400 0.032 0.000 0.777 65 E CB 1.487 31.198 29.700 0.019 0.000 1.108 65 E HN 0.506 nan 8.360 nan 0.000 0.401 66 I N 3.816 124.428 120.570 0.069 0.000 2.359 66 I HA 0.311 4.480 4.170 -0.001 0.000 0.284 66 I C 0.304 176.488 176.117 0.111 0.000 1.018 66 I CA -0.349 60.989 61.300 0.063 0.000 1.173 66 I CB 1.621 39.644 38.000 0.039 0.000 1.326 66 I HN 0.776 nan 8.210 nan 0.000 0.462 67 A N 4.955 127.826 122.820 0.085 0.000 2.640 67 A HA -0.084 4.235 4.320 -0.001 0.000 0.300 67 A C 1.531 179.221 177.584 0.177 0.000 1.499 67 A CA 0.944 53.047 52.037 0.110 0.000 0.759 67 A CB -1.825 17.233 19.000 0.097 0.000 1.048 67 A HN 1.792 nan 8.150 nan 0.000 0.450 68 G N -2.213 106.644 108.800 0.095 0.000 2.179 68 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.260 68 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.260 68 G C -0.058 174.806 174.900 -0.060 0.000 0.977 68 G CA 1.017 46.126 45.100 0.014 0.000 0.641 68 G HN 1.718 nan 8.290 nan 0.000 0.533 69 H N 1.044 120.115 119.070 0.002 0.000 2.594 69 H HA 0.544 5.099 4.556 -0.002 0.000 0.304 69 H C 0.499 175.828 175.328 0.002 0.000 1.068 69 H CA -0.270 55.779 56.048 0.002 0.000 1.308 69 H CB 0.899 30.662 29.762 0.003 0.000 1.409 69 H HN 0.203 nan 8.280 nan 0.000 0.460 70 K N 2.168 122.610 120.400 0.069 0.000 2.270 70 K HA 0.654 4.974 4.320 -0.001 0.000 0.276 70 K C -0.465 176.169 176.600 0.057 0.000 1.023 70 K CA -0.429 55.886 56.287 0.047 0.000 0.955 70 K CB 1.119 33.629 32.500 0.017 0.000 0.975 70 K HN 0.661 nan 8.250 nan 0.000 0.471 71 A N 2.955 125.801 122.820 0.043 0.000 2.587 71 A HA 0.677 4.996 4.320 -0.001 0.000 0.293 71 A C -1.566 176.035 177.584 0.029 0.000 1.087 71 A CA -0.784 51.275 52.037 0.038 0.000 0.692 71 A CB 1.295 20.318 19.000 0.038 0.000 1.291 71 A HN 0.771 nan 8.150 nan 0.000 0.407 72 I N 1.067 121.654 120.570 0.028 0.000 2.500 72 I HA 0.707 4.876 4.170 -0.001 0.000 0.286 72 I C -0.066 176.070 176.117 0.032 0.000 1.063 72 I CA 0.231 61.548 61.300 0.029 0.000 1.062 72 I CB 1.468 39.484 38.000 0.026 0.000 1.223 72 I HN 1.147 nan 8.210 nan 0.000 0.435 73 G N 3.945 112.767 108.800 0.037 0.000 2.570 73 G HA2 0.303 4.263 3.960 -0.001 0.000 0.310 73 G HA3 0.303 4.263 3.960 -0.001 0.000 0.310 73 G C -1.304 173.630 174.900 0.057 0.000 1.266 73 G CA -0.477 44.648 45.100 0.042 0.000 0.825 73 G HN 0.374 nan 8.290 nan 0.000 0.483 74 T N 0.458 115.047 114.554 0.059 0.000 2.832 74 T HA 0.519 4.868 4.350 -0.001 0.000 0.296 74 T C -0.329 174.418 174.700 0.079 0.000 0.968 74 T CA 0.066 62.213 62.100 0.079 0.000 1.107 74 T CB 1.220 70.129 68.868 0.068 0.000 0.916 74 T HN 0.497 nan 8.240 nan 0.000 0.517 75 V N 5.264 125.246 119.914 0.113 0.000 2.531 75 V HA 0.417 4.536 4.120 -0.001 0.000 0.301 75 V C -0.294 175.890 176.094 0.150 0.000 1.034 75 V CA -0.904 61.455 62.300 0.099 0.000 0.865 75 V CB 1.705 33.565 31.823 0.062 0.000 0.995 75 V HN 0.721 nan 8.190 nan 0.000 0.424 76 L N 5.247 126.530 121.223 0.101 0.000 2.275 76 L HA 0.639 4.978 4.340 -0.001 0.000 0.288 76 L C -0.544 176.372 176.870 0.077 0.000 1.046 76 L CA -0.683 54.216 54.840 0.100 0.000 0.805 76 L CB 1.604 43.700 42.059 0.062 0.000 1.193 76 L HN 0.333 nan 8.230 nan 0.000 0.426 77 V N 2.482 122.453 119.914 0.096 0.000 2.417 77 V HA 0.928 5.047 4.120 -0.001 0.000 0.291 77 V C 0.447 176.533 176.094 -0.014 0.000 1.024 77 V CA -0.217 62.104 62.300 0.035 0.000 0.861 77 V CB 1.316 33.167 31.823 0.047 0.000 0.985 77 V HN 0.999 nan 8.190 nan 0.000 0.436 78 G N 4.782 113.568 108.800 -0.024 0.000 2.428 78 G HA2 0.439 4.398 3.960 -0.001 0.000 0.304 78 G HA3 0.439 4.398 3.960 -0.001 0.000 0.304 78 G C -3.030 171.856 174.900 -0.024 0.000 1.303 78 G CA -0.532 44.548 45.100 -0.033 0.000 0.825 78 G HN 0.392 nan 8.290 nan 0.000 0.484 79 P HA 0.131 nan 4.420 nan 0.000 0.246 79 P C 0.321 177.615 177.300 -0.010 0.000 1.675 79 P CA 0.439 63.532 63.100 -0.013 0.000 0.908 79 P CB -0.409 31.286 31.700 -0.008 0.000 1.890 80 T N 2.042 116.588 114.554 -0.012 0.000 2.869 80 T HA 0.232 4.581 4.350 -0.001 0.000 0.295 80 T C -0.822 173.870 174.700 -0.013 0.000 0.987 80 T CA -1.761 60.331 62.100 -0.013 0.000 1.109 80 T CB 0.630 69.490 68.868 -0.014 0.000 0.932 80 T HN 0.097 nan 8.240 nan 0.000 0.518 81 P HA 0.072 nan 4.420 nan 0.000 0.223 81 P C -0.199 177.094 177.300 -0.012 0.000 1.151 81 P CA 0.474 63.567 63.100 -0.012 0.000 0.787 81 P CB 0.187 31.880 31.700 -0.012 0.000 0.788 82 V N 0.096 120.002 119.914 -0.013 0.000 2.971 82 V HA 0.279 4.398 4.120 -0.001 0.000 0.309 82 V C -0.305 175.781 176.094 -0.013 0.000 1.130 82 V CA -1.107 61.186 62.300 -0.012 0.000 0.964 82 V CB 1.971 33.786 31.823 -0.012 0.000 1.029 82 V HN -0.118 nan 8.190 nan 0.000 0.427 83 N N 2.922 121.614 118.700 -0.012 0.000 2.452 83 N HA 0.456 5.195 4.740 -0.001 0.000 0.266 83 N C -0.791 174.712 175.510 -0.011 0.000 1.175 83 N CA 0.163 53.205 53.050 -0.012 0.000 0.945 83 N CB 1.127 39.607 38.487 -0.012 0.000 1.063 83 N HN 0.579 nan 8.380 nan 0.000 0.472 84 I N 3.373 123.936 120.570 -0.011 0.000 2.362 84 I HA 0.277 4.447 4.170 -0.001 0.000 0.289 84 I C -0.143 175.970 176.117 -0.007 0.000 0.994 84 I CA -0.686 60.608 61.300 -0.011 0.000 1.158 84 I CB 1.491 39.483 38.000 -0.014 0.000 1.315 84 I HN 0.161 nan 8.210 nan 0.000 0.451 85 I N 5.791 126.356 120.570 -0.008 0.000 2.297 85 I HA 0.341 4.510 4.170 -0.001 0.000 0.291 85 I C 0.892 177.005 176.117 -0.008 0.000 1.033 85 I CA 0.069 61.365 61.300 -0.006 0.000 1.253 85 I CB 0.565 38.560 38.000 -0.007 0.000 1.396 85 I HN 0.613 nan 8.210 nan 0.000 0.476 86 G N 5.806 114.604 108.800 -0.004 0.000 2.537 86 G HA2 0.355 4.314 3.960 -0.001 0.000 0.297 86 G HA3 0.355 4.314 3.960 -0.001 0.000 0.297 86 G C 0.906 175.804 174.900 -0.003 0.000 1.310 86 G CA -0.510 44.587 45.100 -0.004 0.000 1.027 86 G HN 0.573 nan 8.290 nan 0.000 0.505 87 R N 0.146 120.644 120.500 -0.003 0.000 2.152 87 R HA -0.131 4.208 4.340 -0.001 0.000 0.232 87 R C 2.388 178.690 176.300 0.003 0.000 1.117 87 R CA 1.375 57.474 56.100 -0.001 0.000 0.981 87 R CB -0.173 30.127 30.300 -0.000 0.000 0.870 87 R HN 0.708 nan 8.270 nan 0.000 0.451 88 N N 1.213 119.918 118.700 0.008 0.000 2.205 88 N HA -0.197 4.542 4.740 -0.001 0.000 0.186 88 N C 1.500 177.017 175.510 0.013 0.000 1.015 88 N CA 1.477 54.535 53.050 0.013 0.000 0.862 88 N CB -0.190 38.309 38.487 0.019 0.000 0.986 88 N HN 0.308 nan 8.380 nan 0.000 0.429 89 L N -0.309 120.920 121.223 0.010 0.000 2.425 89 L HA 0.230 4.569 4.340 -0.001 0.000 0.215 89 L C 2.415 179.285 176.870 -0.000 0.000 1.065 89 L CA -0.024 54.822 54.840 0.009 0.000 0.842 89 L CB -0.097 41.969 42.059 0.011 0.000 1.033 89 L HN -0.020 nan 8.230 nan 0.000 0.474 90 L N 0.250 121.469 121.223 -0.007 0.000 2.131 90 L HA -0.185 4.155 4.340 -0.001 0.000 0.210 90 L C 2.768 179.627 176.870 -0.020 0.000 1.092 90 L CA 1.945 56.773 54.840 -0.020 0.000 0.759 90 L CB -0.841 41.206 42.059 -0.020 0.000 0.903 90 L HN 0.448 nan 8.230 nan 0.000 0.435 91 T N -3.790 110.759 114.554 -0.008 0.000 2.904 91 T HA -0.189 4.161 4.350 -0.001 0.000 0.267 91 T C 1.754 176.454 174.700 -0.000 0.000 1.059 91 T CA 0.799 62.897 62.100 -0.005 0.000 1.137 91 T CB -0.209 68.659 68.868 0.001 0.000 0.879 91 T HN 0.369 nan 8.240 nan 0.000 0.467 92 Q N 0.984 120.788 119.800 0.006 0.000 2.167 92 Q HA 0.090 4.429 4.340 -0.001 0.000 0.202 92 Q C 2.341 178.355 176.000 0.024 0.000 0.970 92 Q CA 1.377 57.191 55.803 0.017 0.000 0.855 92 Q CB -0.429 28.323 28.738 0.023 0.000 0.911 92 Q HN 0.838 nan 8.270 nan 0.000 0.438 93 I N -3.737 116.836 120.570 0.004 0.000 3.735 93 I HA 0.329 4.498 4.170 -0.001 0.000 0.310 93 I C 0.828 176.910 176.117 -0.059 0.000 1.270 93 I CA 0.532 61.824 61.300 -0.013 0.000 1.207 93 I CB -0.191 37.756 38.000 -0.089 0.000 1.013 93 I HN 0.155 nan 8.210 nan 0.000 0.452 94 G N 1.757 110.539 108.800 -0.029 0.000 2.176 94 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.252 94 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.252 94 G C 0.363 175.233 174.900 -0.050 0.000 1.024 94 G CA 0.074 45.157 45.100 -0.028 0.000 0.755 94 G HN 0.956 nan 8.290 nan 0.000 0.507 95 A N 0.141 122.924 122.820 -0.062 0.000 2.440 95 A HA 0.771 5.090 4.320 -0.001 0.000 0.251 95 A C 0.842 178.406 177.584 -0.033 0.000 1.089 95 A CA 1.166 53.166 52.037 -0.060 0.000 0.779 95 A CB 0.428 19.390 19.000 -0.064 0.000 1.022 95 A HN 1.852 nan 8.150 nan 0.000 0.492 96 T N -0.116 114.422 114.554 -0.027 0.000 2.906 96 T HA 0.588 4.937 4.350 -0.001 0.000 0.295 96 T C -0.812 173.889 174.700 0.001 0.000 1.075 96 T CA -0.746 61.346 62.100 -0.013 0.000 1.005 96 T CB 1.164 70.021 68.868 -0.018 0.000 1.136 96 T HN 0.669 nan 8.240 nan 0.000 0.498 97 L N 2.174 123.411 121.223 0.023 0.000 2.282 97 L HA 0.677 5.016 4.340 -0.001 0.000 0.288 97 L C -1.189 175.730 176.870 0.081 0.000 1.033 97 L CA -0.391 54.491 54.840 0.069 0.000 0.807 97 L CB 0.675 42.799 42.059 0.110 0.000 1.209 97 L HN 0.826 nan 8.230 nan 0.000 0.423 98 N N 5.271 124.031 118.700 0.100 0.000 2.295 98 N HA 0.778 5.517 4.740 -0.001 0.000 0.293 98 N C -1.265 174.342 175.510 0.163 0.000 1.040 98 N CA -0.381 52.691 53.050 0.037 0.000 0.840 98 N CB 1.643 40.124 38.487 -0.010 0.000 1.468 98 N HN 0.467 nan 8.380 nan 0.000 0.478 99 F N 0.000 119.928 119.950 -0.036 0.000 2.286 99 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 99 F CA 0.000 57.977 58.000 -0.039 0.000 1.383 99 F CB 0.000 38.971 39.000 -0.049 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574