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 3ia0_1_F DATA FIRST_RESID 3 DATA SEQUENCE KERIIQEFVP GKQVTLAHLI AHPGEELAKK IGVPDAVAIG IMTLTPGETA DATA SEQUENCE MIAGDLALKA ADVHIGFLDR FSGALVIYGS VGAVEEALSQ TVSGLGRLLN DATA SEQUENCE YTLCEMTKSL E 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.603 176.600 0.004 0.000 0.988 3 K CA 0.000 56.289 56.287 0.004 0.000 0.838 3 K CB 0.000 32.502 32.500 0.004 0.000 1.064 4 E N 1.254 121.457 120.200 0.005 0.000 2.272 4 E HA 0.363 4.713 4.350 -0.001 0.000 0.269 4 E C -1.380 175.225 176.600 0.007 0.000 0.877 4 E CA -0.660 55.743 56.400 0.006 0.000 0.755 4 E CB 2.228 31.931 29.700 0.006 0.000 1.192 4 E HN 0.213 nan 8.360 nan 0.000 0.422 5 R N 2.792 123.296 120.500 0.008 0.000 2.295 5 R HA 0.482 4.821 4.340 -0.001 0.000 0.324 5 R C -0.440 175.866 176.300 0.010 0.000 0.968 5 R CA -0.694 55.412 56.100 0.010 0.000 0.837 5 R CB 1.000 31.305 30.300 0.009 0.000 1.133 5 R HN 0.327 nan 8.270 nan 0.000 0.450 6 I N 4.727 125.305 120.570 0.014 0.000 2.509 6 I HA 0.387 4.556 4.170 -0.001 0.000 0.293 6 I C 0.361 176.490 176.117 0.020 0.000 1.020 6 I CA -0.976 60.333 61.300 0.015 0.000 1.088 6 I CB 1.856 39.865 38.000 0.016 0.000 1.267 6 I HN 0.535 nan 8.210 nan 0.000 0.430 7 I N 5.164 125.744 120.570 0.017 0.000 2.428 7 I HA 0.235 4.404 4.170 -0.001 0.000 0.289 7 I C 0.008 176.139 176.117 0.023 0.000 1.019 7 I CA -0.370 60.941 61.300 0.020 0.000 1.351 7 I CB 0.702 38.707 38.000 0.008 0.000 1.412 7 I HN 0.462 nan 8.210 nan 0.000 0.513 8 Q N 6.166 125.992 119.800 0.042 0.000 2.337 8 Q HA 0.305 4.644 4.340 -0.001 0.000 0.264 8 Q C -1.203 174.828 176.000 0.053 0.000 1.007 8 Q CA -0.546 55.291 55.803 0.057 0.000 0.727 8 Q CB 1.933 30.724 28.738 0.089 0.000 1.256 8 Q HN 0.522 nan 8.270 nan 0.000 0.467 9 E N 3.280 123.465 120.200 -0.026 0.000 2.166 9 E HA 0.118 4.468 4.350 -0.001 0.000 0.279 9 E C -0.636 175.907 176.600 -0.095 0.000 1.095 9 E CA -0.155 56.154 56.400 -0.150 0.000 0.888 9 E CB 0.201 29.817 29.700 -0.141 0.000 1.041 9 E HN 0.349 nan 8.360 nan 0.000 0.414 10 F N 1.524 121.473 119.950 -0.002 0.000 2.379 10 F HA 0.564 5.090 4.527 -0.002 0.000 0.332 10 F C -0.044 175.753 175.800 -0.004 0.000 1.096 10 F CA -1.205 56.794 58.000 -0.002 0.000 1.105 10 F CB 0.592 39.592 39.000 0.000 0.000 1.189 10 F HN 0.070 nan 8.300 nan 0.000 0.515 11 V N -0.271 119.763 119.914 0.201 0.000 3.087 11 V HA 0.682 4.802 4.120 -0.001 0.000 0.306 11 V C -2.797 173.358 176.094 0.102 0.000 1.187 11 V CA -2.070 60.302 62.300 0.120 0.000 0.999 11 V CB 1.050 32.890 31.823 0.029 0.000 1.049 11 V HN 0.757 nan 8.190 nan 0.000 0.431 12 P HA 0.511 nan 4.420 nan 0.000 0.271 12 P C 0.370 177.664 177.300 -0.010 0.000 1.216 12 P CA 0.491 63.612 63.100 0.036 0.000 0.776 12 P CB 0.712 32.430 31.700 0.030 0.000 0.881 13 G N 1.620 110.402 108.800 -0.030 0.000 2.580 13 G HA2 0.363 4.322 3.960 -0.001 0.000 0.278 13 G HA3 0.363 4.322 3.960 -0.001 0.000 0.278 13 G C -0.800 173.999 174.900 -0.167 0.000 1.212 13 G CA -0.703 44.349 45.100 -0.080 0.000 0.939 13 G HN 0.414 nan 8.290 nan 0.000 0.513 14 K N 0.608 120.830 120.400 -0.297 0.000 2.449 14 K HA 0.327 4.646 4.320 -0.001 0.000 0.257 14 K C -0.648 175.597 176.600 -0.592 0.000 0.989 14 K CA -0.219 55.650 56.287 -0.695 0.000 0.916 14 K CB 1.524 33.427 32.500 -0.995 0.000 1.136 14 K HN 0.603 nan 8.250 nan 0.000 0.439 15 Q N 1.956 121.584 119.800 -0.286 0.000 2.352 15 Q HA 0.234 4.574 4.340 -0.001 0.000 0.270 15 Q C -1.648 174.471 176.000 0.198 0.000 1.006 15 Q CA -0.707 55.106 55.803 0.016 0.000 0.880 15 Q CB 2.035 30.765 28.738 -0.013 0.000 1.392 15 Q HN 0.301 nan 8.270 nan 0.000 0.401 16 V N 3.966 124.012 119.914 0.221 0.000 2.334 16 V HA 0.201 4.321 4.120 -0.001 0.000 0.267 16 V C 0.651 176.798 176.094 0.088 0.000 1.040 16 V CA -0.010 62.377 62.300 0.146 0.000 0.866 16 V CB 0.828 32.718 31.823 0.111 0.000 1.019 16 V HN 1.000 nan 8.190 nan 0.000 0.468 17 T N 5.364 119.961 114.554 0.072 0.000 2.937 17 T HA 0.198 4.548 4.350 -0.001 0.000 0.260 17 T C 0.236 174.965 174.700 0.048 0.000 1.051 17 T CA 0.929 63.060 62.100 0.052 0.000 1.141 17 T CB -0.061 68.833 68.868 0.043 0.000 0.879 17 T HN 0.550 nan 8.240 nan 0.000 0.459 18 L N -1.803 119.452 121.223 0.052 0.000 2.466 18 L HA 0.919 5.259 4.340 -0.001 0.000 0.258 18 L C -1.484 175.424 176.870 0.063 0.000 0.973 18 L CA -1.814 53.061 54.840 0.058 0.000 0.826 18 L CB 1.687 43.778 42.059 0.053 0.000 1.372 18 L HN -0.144 nan 8.230 nan 0.000 0.409 19 A N 0.726 123.591 122.820 0.075 0.000 2.651 19 A HA 0.688 5.008 4.320 -0.001 0.000 0.290 19 A C -1.535 176.101 177.584 0.087 0.000 1.185 19 A CA -0.209 51.864 52.037 0.061 0.000 0.746 19 A CB -0.010 19.005 19.000 0.025 0.000 1.213 19 A HN 0.959 nan 8.150 nan 0.000 0.429 20 H N 2.052 121.119 119.070 -0.005 0.000 2.538 20 H HA 0.646 5.201 4.556 -0.001 0.000 0.353 20 H C -0.895 174.427 175.328 -0.010 0.000 1.109 20 H CA -0.626 55.420 56.048 -0.003 0.000 1.192 20 H CB 1.394 31.159 29.762 0.004 0.000 1.555 20 H HN 0.581 nan 8.280 nan 0.000 0.518 21 L N 6.887 127.884 121.223 -0.377 0.000 2.295 21 L HA 0.479 4.818 4.340 -0.001 0.000 0.285 21 L C -1.240 175.517 176.870 -0.187 0.000 1.035 21 L CA -0.576 54.140 54.840 -0.207 0.000 0.806 21 L CB 0.670 42.620 42.059 -0.181 0.000 1.214 21 L HN 0.789 nan 8.230 nan 0.000 0.426 22 I N 5.471 126.026 120.570 -0.026 0.000 2.521 22 I HA 0.315 4.484 4.170 -0.001 0.000 0.277 22 I C 0.207 176.290 176.117 -0.056 0.000 1.054 22 I CA -0.438 60.873 61.300 0.019 0.000 1.117 22 I CB 1.679 39.745 38.000 0.111 0.000 1.217 22 I HN 0.730 nan 8.210 nan 0.000 0.469 23 A N 4.049 126.788 122.820 -0.135 0.000 2.354 23 A HA 0.488 4.808 4.320 -0.001 0.000 0.269 23 A C 0.099 177.479 177.584 -0.340 0.000 1.109 23 A CA 0.016 51.825 52.037 -0.379 0.000 0.800 23 A CB -0.281 18.393 19.000 -0.544 0.000 1.045 23 A HN 0.937 nan 8.150 nan 0.000 0.489 24 H N -0.135 118.947 119.070 0.021 0.000 2.794 24 H HA -0.116 4.440 4.556 0.000 0.000 0.334 24 H C -2.260 173.082 175.328 0.023 0.000 1.154 24 H CA 0.286 56.345 56.048 0.018 0.000 1.129 24 H CB -1.505 28.266 29.762 0.014 0.000 1.600 24 H HN 0.599 nan 8.280 nan 0.000 0.410 25 P HA 0.078 nan 4.420 nan 0.000 0.220 25 P C 1.063 178.399 177.300 0.060 0.000 1.152 25 P CA 1.601 64.739 63.100 0.063 0.000 0.812 25 P CB 0.617 32.342 31.700 0.041 0.000 0.792 26 G N 0.169 109.005 108.800 0.059 0.000 2.690 26 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.686 26 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.686 26 G C 0.491 175.406 174.900 0.026 0.000 1.277 26 G CA -0.055 45.070 45.100 0.043 0.000 0.799 26 G HN 0.210 nan 8.290 nan 0.000 0.613 27 E N -0.173 120.037 120.200 0.017 0.000 2.106 27 E HA -0.147 4.203 4.350 -0.001 0.000 0.192 27 E C 2.023 178.627 176.600 0.007 0.000 0.984 27 E CA 1.585 57.989 56.400 0.007 0.000 0.806 27 E CB -0.009 29.693 29.700 0.003 0.000 0.750 27 E HN 0.672 nan 8.360 nan 0.000 0.458 28 E N 0.249 120.455 120.200 0.011 0.000 2.031 28 E HA -0.224 4.125 4.350 -0.001 0.000 0.193 28 E C 2.249 178.857 176.600 0.014 0.000 0.994 28 E CA 1.161 57.567 56.400 0.010 0.000 0.800 28 E CB -0.180 29.526 29.700 0.010 0.000 0.752 28 E HN 0.263 nan 8.360 nan 0.000 0.447 29 L N 0.935 122.170 121.223 0.020 0.000 2.042 29 L HA -0.106 4.233 4.340 -0.001 0.000 0.210 29 L C 2.320 179.207 176.870 0.029 0.000 1.076 29 L CA 2.253 57.109 54.840 0.027 0.000 0.749 29 L CB -0.810 41.268 42.059 0.033 0.000 0.893 29 L HN 0.260 nan 8.230 nan 0.000 0.432 30 A N -0.753 122.079 122.820 0.021 0.000 1.908 30 A HA -0.291 4.029 4.320 -0.001 0.000 0.218 30 A C 2.463 180.053 177.584 0.011 0.000 1.181 30 A CA 2.127 54.171 52.037 0.012 0.000 0.627 30 A CB -0.628 18.367 19.000 -0.009 0.000 0.818 30 A HN 0.493 nan 8.150 nan 0.000 0.445 31 K N -0.569 119.834 120.400 0.005 0.000 2.026 31 K HA -0.167 4.153 4.320 -0.001 0.000 0.208 31 K C 2.047 178.653 176.600 0.009 0.000 1.048 31 K CA 1.459 57.747 56.287 0.002 0.000 0.929 31 K CB -0.084 32.416 32.500 -0.001 0.000 0.713 31 K HN 0.195 nan 8.250 nan 0.000 0.439 32 K N 0.721 121.130 120.400 0.014 0.000 2.032 32 K HA -0.141 4.179 4.320 -0.001 0.000 0.209 32 K C 2.070 178.686 176.600 0.027 0.000 1.048 32 K CA 1.394 57.690 56.287 0.014 0.000 0.927 32 K CB -0.354 32.156 32.500 0.017 0.000 0.712 32 K HN 0.293 nan 8.250 nan 0.000 0.441 33 I N -0.057 120.548 120.570 0.058 0.000 2.546 33 I HA -0.119 4.051 4.170 -0.001 0.000 0.255 33 I C 0.888 177.096 176.117 0.152 0.000 1.163 33 I CA 0.879 62.253 61.300 0.123 0.000 1.457 33 I CB -0.217 37.874 38.000 0.152 0.000 1.092 33 I HN 0.376 nan 8.210 nan 0.000 0.434 34 G N 1.845 110.695 108.800 0.085 0.000 2.248 34 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.252 34 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.252 34 G C -0.021 174.937 174.900 0.098 0.000 1.085 34 G CA 0.157 45.302 45.100 0.076 0.000 0.845 34 G HN 0.364 nan 8.290 nan 0.000 0.494 35 V N -3.756 116.174 119.914 0.027 0.000 3.102 35 V HA 0.969 5.089 4.120 -0.001 0.000 0.312 35 V C -2.215 173.766 176.094 -0.188 0.000 1.135 35 V CA -2.821 59.420 62.300 -0.099 0.000 1.022 35 V CB 1.768 33.542 31.823 -0.082 0.000 1.056 35 V HN 0.081 nan 8.190 nan 0.000 0.436 36 P HA 0.280 nan 4.420 nan 0.000 0.269 36 P C -0.885 176.304 177.300 -0.185 0.000 1.215 36 P CA 0.229 63.154 63.100 -0.292 0.000 0.780 36 P CB 0.335 31.767 31.700 -0.447 0.000 0.898 37 D N 1.049 121.385 120.400 -0.106 0.000 2.383 37 D HA 0.421 5.061 4.640 -0.001 0.000 0.248 37 D C 0.380 176.655 176.300 -0.043 0.000 1.170 37 D CA 0.594 54.560 54.000 -0.056 0.000 0.977 37 D CB 0.252 41.034 40.800 -0.030 0.000 1.120 37 D HN 0.466 nan 8.370 nan 0.000 0.481 38 A N -0.334 122.481 122.820 -0.008 0.000 2.887 38 A HA -0.076 4.244 4.320 -0.001 0.000 0.257 38 A C 0.216 177.807 177.584 0.012 0.000 1.372 38 A CA 1.107 53.152 52.037 0.013 0.000 0.879 38 A CB -2.464 16.541 19.000 0.008 0.000 1.082 38 A HN 1.097 nan 8.150 nan 0.000 0.703 39 V N -4.421 115.492 119.914 -0.001 0.000 2.914 39 V HA 0.993 5.113 4.120 -0.001 0.000 0.314 39 V C 0.482 176.578 176.094 0.004 0.000 1.084 39 V CA -0.615 61.698 62.300 0.023 0.000 0.963 39 V CB 1.448 33.317 31.823 0.077 0.000 1.025 39 V HN 1.950 nan 8.190 nan 0.000 0.432 40 A N 3.486 126.301 122.820 -0.009 0.000 2.327 40 A HA 0.811 5.131 4.320 -0.001 0.000 0.255 40 A C -0.214 177.386 177.584 0.028 0.000 1.099 40 A CA -0.389 51.621 52.037 -0.045 0.000 0.801 40 A CB 0.213 19.164 19.000 -0.082 0.000 1.062 40 A HN 0.984 nan 8.150 nan 0.000 0.496 41 I N -0.290 120.287 120.570 0.011 0.000 2.619 41 I HA 0.487 4.657 4.170 -0.001 0.000 0.292 41 I C 0.296 176.425 176.117 0.020 0.000 1.100 41 I CA -0.430 60.895 61.300 0.043 0.000 1.043 41 I CB 2.428 40.457 38.000 0.050 0.000 1.239 41 I HN 0.759 nan 8.210 nan 0.000 0.420 42 G N 6.848 115.653 108.800 0.008 0.000 2.416 42 G HA2 0.772 4.732 3.960 -0.001 0.000 0.324 42 G HA3 0.772 4.732 3.960 -0.001 0.000 0.324 42 G C -1.048 173.845 174.900 -0.012 0.000 1.194 42 G CA -0.360 44.736 45.100 -0.007 0.000 0.922 42 G HN 0.439 nan 8.290 nan 0.000 0.467 43 I N 2.018 122.605 120.570 0.028 0.000 2.466 43 I HA 0.431 4.601 4.170 -0.001 0.000 0.289 43 I C -0.243 175.894 176.117 0.033 0.000 1.026 43 I CA -0.471 60.843 61.300 0.025 0.000 1.078 43 I CB 2.145 40.184 38.000 0.065 0.000 1.249 43 I HN 0.186 nan 8.210 nan 0.000 0.429 44 M N 4.996 124.602 119.600 0.009 0.000 2.393 44 M HA 0.409 4.888 4.480 -0.001 0.000 0.299 44 M C -0.426 175.896 176.300 0.037 0.000 1.103 44 M CA -0.675 54.639 55.300 0.022 0.000 0.910 44 M CB 2.595 35.197 32.600 0.002 0.000 1.659 44 M HN 0.563 nan 8.290 nan 0.000 0.445 45 T N 2.113 116.696 114.554 0.049 0.000 2.794 45 T HA 0.841 5.191 4.350 -0.001 0.000 0.280 45 T C -0.868 173.874 174.700 0.069 0.000 0.987 45 T CA -0.635 61.501 62.100 0.060 0.000 0.993 45 T CB 0.786 69.688 68.868 0.056 0.000 0.939 45 T HN 0.625 nan 8.240 nan 0.000 0.449 46 L N 2.565 123.836 121.223 0.079 0.000 2.388 46 L HA 0.710 5.050 4.340 -0.001 0.000 0.264 46 L C -0.255 176.681 176.870 0.110 0.000 0.998 46 L CA -0.936 53.971 54.840 0.112 0.000 0.817 46 L CB 2.860 44.980 42.059 0.101 0.000 1.338 46 L HN 0.730 nan 8.230 nan 0.000 0.414 47 T N 1.786 116.420 114.554 0.132 0.000 2.881 47 T HA 0.471 4.821 4.350 -0.001 0.000 0.290 47 T C -2.710 172.027 174.700 0.062 0.000 1.000 47 T CA -1.157 60.988 62.100 0.075 0.000 0.978 47 T CB 2.329 71.213 68.868 0.027 0.000 0.997 47 T HN 0.289 nan 8.240 nan 0.000 0.443 48 P HA 0.219 nan 4.420 nan 0.000 0.277 48 P C 1.151 178.491 177.300 0.068 0.000 1.276 48 P CA -0.286 62.847 63.100 0.055 0.000 0.788 48 P CB 0.473 32.198 31.700 0.042 0.000 1.114 49 G N 0.150 108.977 108.800 0.046 0.000 2.432 49 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.219 49 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.219 49 G C 1.140 176.037 174.900 -0.005 0.000 1.135 49 G CA 0.616 45.735 45.100 0.031 0.000 0.767 49 G HN 0.452 nan 8.290 nan 0.000 0.550 50 E N 0.295 120.489 120.200 -0.011 0.000 2.409 50 E HA 0.003 4.353 4.350 -0.001 0.000 0.198 50 E C 2.570 179.169 176.600 -0.002 0.000 1.024 50 E CA 0.849 57.230 56.400 -0.032 0.000 0.861 50 E CB -0.307 29.378 29.700 -0.025 0.000 0.788 50 E HN 0.319 nan 8.360 nan 0.000 0.521 51 T N 0.135 114.715 114.554 0.043 0.000 2.929 51 T HA -0.155 4.195 4.350 -0.001 0.000 0.271 51 T C 1.895 176.590 174.700 -0.009 0.000 1.085 51 T CA 0.989 63.116 62.100 0.045 0.000 1.125 51 T CB -0.203 68.751 68.868 0.143 0.000 0.874 51 T HN 0.302 nan 8.240 nan 0.000 0.494 52 A N 1.498 124.316 122.820 -0.003 0.000 2.019 52 A HA -0.056 4.263 4.320 -0.001 0.000 0.219 52 A C 2.248 179.814 177.584 -0.031 0.000 1.164 52 A CA 1.349 53.379 52.037 -0.013 0.000 0.644 52 A CB -0.633 18.372 19.000 0.009 0.000 0.805 52 A HN 0.520 nan 8.150 nan 0.000 0.449 53 M N -0.828 118.750 119.600 -0.037 0.000 2.200 53 M HA 0.030 4.510 4.480 -0.001 0.000 0.265 53 M C 1.957 178.228 176.300 -0.049 0.000 1.066 53 M CA 1.234 56.509 55.300 -0.042 0.000 1.127 53 M CB -0.446 32.127 32.600 -0.044 0.000 1.379 53 M HN 0.338 nan 8.290 nan 0.000 0.420 54 I N 0.472 121.009 120.570 -0.054 0.000 2.202 54 I HA -0.206 3.964 4.170 -0.001 0.000 0.242 54 I C 2.800 178.864 176.117 -0.089 0.000 1.091 54 I CA 1.190 62.447 61.300 -0.070 0.000 1.368 54 I CB -0.667 37.283 38.000 -0.083 0.000 1.058 54 I HN 0.246 nan 8.210 nan 0.000 0.410 55 A N 1.150 123.913 122.820 -0.095 0.000 1.933 55 A HA -0.111 4.209 4.320 -0.001 0.000 0.218 55 A C 2.447 179.981 177.584 -0.083 0.000 1.175 55 A CA 1.835 53.813 52.037 -0.098 0.000 0.628 55 A CB -1.436 17.510 19.000 -0.089 0.000 0.814 55 A HN 0.463 nan 8.150 nan 0.000 0.444 56 G N -0.005 108.752 108.800 -0.072 0.000 2.446 56 G HA2 -0.352 3.608 3.960 -0.001 0.000 0.217 56 G HA3 -0.352 3.608 3.960 -0.001 0.000 0.217 56 G C 1.313 176.166 174.900 -0.079 0.000 1.168 56 G CA 1.551 46.607 45.100 -0.073 0.000 0.771 56 G HN 0.572 nan 8.290 nan 0.000 0.551 57 D N 0.380 120.737 120.400 -0.071 0.000 2.092 57 D HA -0.110 4.530 4.640 -0.001 0.000 0.193 57 D C 2.629 178.885 176.300 -0.074 0.000 0.994 57 D CA 0.934 54.892 54.000 -0.070 0.000 0.828 57 D CB -0.372 40.392 40.800 -0.060 0.000 0.963 57 D HN 0.303 nan 8.370 nan 0.000 0.450 58 L N 0.127 121.304 121.223 -0.077 0.000 1.990 58 L HA -0.202 4.137 4.340 -0.001 0.000 0.213 58 L C 2.718 179.542 176.870 -0.076 0.000 1.072 58 L CA 1.464 56.258 54.840 -0.076 0.000 0.755 58 L CB -0.850 41.158 42.059 -0.085 0.000 0.889 58 L HN 0.107 nan 8.230 nan 0.000 0.432 59 A N 0.127 122.898 122.820 -0.083 0.000 1.908 59 A HA -0.185 4.134 4.320 -0.001 0.000 0.218 59 A C 2.268 179.796 177.584 -0.094 0.000 1.181 59 A CA 1.534 53.519 52.037 -0.085 0.000 0.627 59 A CB -0.787 18.159 19.000 -0.091 0.000 0.818 59 A HN 0.376 nan 8.150 nan 0.000 0.445 60 L N -0.986 120.172 121.223 -0.107 0.000 2.079 60 L HA -0.203 4.137 4.340 -0.001 0.000 0.210 60 L C 2.423 179.233 176.870 -0.099 0.000 1.081 60 L CA 1.725 56.489 54.840 -0.125 0.000 0.752 60 L CB -0.364 41.614 42.059 -0.136 0.000 0.896 60 L HN 0.379 nan 8.230 nan 0.000 0.433 61 K N -0.561 119.791 120.400 -0.080 0.000 2.365 61 K HA 0.045 4.365 4.320 -0.001 0.000 0.197 61 K C 2.008 178.574 176.600 -0.056 0.000 1.042 61 K CA 0.726 56.975 56.287 -0.064 0.000 0.987 61 K CB 0.110 32.576 32.500 -0.057 0.000 0.779 61 K HN 0.243 nan 8.250 nan 0.000 0.484 62 A N 1.097 123.881 122.820 -0.059 0.000 1.984 62 A HA 0.325 4.645 4.320 -0.001 0.000 0.214 62 A C 0.905 178.462 177.584 -0.046 0.000 1.173 62 A CA 0.932 52.939 52.037 -0.050 0.000 0.673 62 A CB 0.196 19.164 19.000 -0.053 0.000 0.830 62 A HN 0.243 nan 8.150 nan 0.000 0.453 63 A N -1.144 121.645 122.820 -0.052 0.000 2.557 63 A HA 0.526 4.845 4.320 -0.001 0.000 0.292 63 A C -1.688 175.869 177.584 -0.045 0.000 1.139 63 A CA -0.241 51.771 52.037 -0.043 0.000 0.665 63 A CB 0.161 19.136 19.000 -0.041 0.000 1.285 63 A HN -0.053 nan 8.150 nan 0.000 0.433 64 D N 1.112 121.496 120.400 -0.027 0.000 2.551 64 D HA 0.406 5.046 4.640 -0.001 0.000 0.223 64 D C 0.027 176.330 176.300 0.006 0.000 1.144 64 D CA 0.432 54.429 54.000 -0.006 0.000 1.025 64 D CB -0.479 40.330 40.800 0.014 0.000 1.085 64 D HN 0.728 nan 8.370 nan 0.000 0.506 65 V N -0.359 119.532 119.914 -0.038 0.000 3.113 65 V HA 0.659 4.779 4.120 -0.001 0.000 0.316 65 V C -0.227 175.787 176.094 -0.133 0.000 1.125 65 V CA -0.817 61.434 62.300 -0.081 0.000 1.026 65 V CB 2.233 33.981 31.823 -0.125 0.000 1.080 65 V HN 0.307 nan 8.190 nan 0.000 0.444 66 H N 0.095 118.829 119.070 -0.560 0.000 2.821 66 H HA 0.554 5.110 4.556 0.000 0.000 0.373 66 H C -1.110 173.887 175.328 -0.551 0.000 1.165 66 H CA -0.728 54.956 56.048 -0.607 0.000 1.154 66 H CB 2.574 31.840 29.762 -0.826 0.000 1.765 66 H HN 0.593 nan 8.280 nan 0.000 0.549 67 I N 2.279 122.750 120.570 -0.164 0.000 2.347 67 I HA -0.001 4.169 4.170 -0.001 0.000 0.294 67 I C 1.535 177.749 176.117 0.162 0.000 1.090 67 I CA 0.164 61.438 61.300 -0.043 0.000 1.314 67 I CB 0.952 38.936 38.000 -0.027 0.000 1.423 67 I HN 0.805 nan 8.210 nan 0.000 0.503 68 G N 7.516 116.446 108.800 0.217 0.000 2.433 68 G HA2 -0.093 3.866 3.960 -0.001 0.000 0.216 68 G HA3 -0.093 3.866 3.960 -0.001 0.000 0.216 68 G C 0.303 175.366 174.900 0.271 0.000 1.186 68 G CA 0.759 46.042 45.100 0.306 0.000 0.779 68 G HN 0.658 nan 8.290 nan 0.000 0.543 69 F N -3.049 116.976 119.950 0.123 0.000 2.741 69 F HA 0.711 5.239 4.527 0.001 0.000 0.311 69 F C -1.567 174.273 175.800 0.067 0.000 1.149 69 F CA -1.593 56.459 58.000 0.087 0.000 0.930 69 F CB 1.494 40.541 39.000 0.078 0.000 1.312 69 F HN 0.050 nan 8.300 nan 0.000 0.450 70 L N 2.176 123.596 121.223 0.329 0.000 2.406 70 L HA 0.504 4.843 4.340 -0.001 0.000 0.272 70 L C -1.766 175.257 176.870 0.254 0.000 0.980 70 L CA -0.381 54.573 54.840 0.190 0.000 0.831 70 L CB 1.549 43.657 42.059 0.081 0.000 1.253 70 L HN 0.811 nan 8.230 nan 0.000 0.406 71 D N 4.387 124.938 120.400 0.252 0.000 2.464 71 D HA 0.196 4.836 4.640 -0.001 0.000 0.243 71 D C 0.858 177.223 176.300 0.107 0.000 1.104 71 D CA -0.482 53.664 54.000 0.244 0.000 0.883 71 D CB 1.131 42.115 40.800 0.308 0.000 1.050 71 D HN 0.651 nan 8.370 nan 0.000 0.524 72 R N 2.198 122.645 120.500 -0.088 0.000 2.323 72 R HA 0.050 4.390 4.340 -0.001 0.000 0.198 72 R C 0.331 176.407 176.300 -0.373 0.000 0.988 72 R CA 0.609 56.546 56.100 -0.272 0.000 1.041 72 R CB -0.218 29.839 30.300 -0.405 0.000 0.926 72 R HN 0.215 nan 8.270 nan 0.000 0.476 73 F N 0.865 120.843 119.950 0.047 0.000 2.298 73 F HA 0.086 4.614 4.527 0.001 0.000 0.282 73 F C 2.718 178.541 175.800 0.037 0.000 1.045 73 F CA 0.834 58.856 58.000 0.036 0.000 1.280 73 F CB -0.410 38.605 39.000 0.024 0.000 1.114 73 F HN 0.085 nan 8.300 nan 0.000 0.546 74 S N -0.377 115.477 115.700 0.256 0.000 2.461 74 S HA 0.261 4.731 4.470 -0.001 0.000 0.228 74 S C 1.795 176.466 174.600 0.118 0.000 1.005 74 S CA 0.651 58.945 58.200 0.156 0.000 0.942 74 S CB -0.259 63.026 63.200 0.142 0.000 0.776 74 S HN 0.711 nan 8.310 nan 0.000 0.514 75 G N 0.772 109.640 108.800 0.113 0.000 2.131 75 G HA2 0.003 3.962 3.960 -0.001 0.000 0.223 75 G HA3 0.003 3.962 3.960 -0.001 0.000 0.223 75 G C 0.135 175.091 174.900 0.093 0.000 0.990 75 G CA -0.082 45.069 45.100 0.084 0.000 0.671 75 G HN 1.210 nan 8.290 nan 0.000 0.521 76 A N -0.516 122.385 122.820 0.136 0.000 2.340 76 A HA 0.873 5.193 4.320 -0.001 0.000 0.268 76 A C -0.201 177.447 177.584 0.107 0.000 1.100 76 A CA 0.217 52.345 52.037 0.152 0.000 0.803 76 A CB 1.309 20.472 19.000 0.272 0.000 1.043 76 A HN 1.667 nan 8.150 nan 0.000 0.488 77 L N 2.501 123.722 121.223 -0.004 0.000 2.516 77 L HA 0.615 4.955 4.340 -0.001 0.000 0.267 77 L C -1.442 175.270 176.870 -0.264 0.000 0.957 77 L CA -0.170 54.596 54.840 -0.122 0.000 0.860 77 L CB 2.102 44.119 42.059 -0.071 0.000 1.265 77 L HN 0.411 nan 8.230 nan 0.000 0.403 78 V N 6.269 125.857 119.914 -0.543 0.000 2.409 78 V HA 0.567 4.687 4.120 -0.001 0.000 0.291 78 V C 0.141 176.079 176.094 -0.260 0.000 1.020 78 V CA -0.418 61.594 62.300 -0.479 0.000 0.848 78 V CB 1.533 32.860 31.823 -0.826 0.000 0.990 78 V HN 0.757 nan 8.190 nan 0.000 0.430 79 I N 3.294 123.791 120.570 -0.122 0.000 2.982 79 I HA 0.909 5.079 4.170 -0.001 0.000 0.312 79 I C -0.828 175.314 176.117 0.043 0.000 1.041 79 I CA -0.925 60.326 61.300 -0.082 0.000 1.053 79 I CB 2.262 40.188 38.000 -0.124 0.000 1.248 79 I HN 0.683 nan 8.210 nan 0.000 0.471 80 Y N 0.876 121.166 120.300 -0.017 0.000 2.655 80 Y HA 0.983 5.533 4.550 0.001 0.000 0.336 80 Y C -0.217 175.684 175.900 0.002 0.000 1.154 80 Y CA -0.420 57.671 58.100 -0.015 0.000 1.055 80 Y CB 1.179 39.630 38.460 -0.015 0.000 1.295 80 Y HN 1.117 nan 8.280 nan 0.000 0.465 81 G N 0.295 109.198 108.800 0.171 0.000 2.339 81 G HA2 0.387 4.347 3.960 -0.001 0.000 0.275 81 G HA3 0.387 4.347 3.960 -0.001 0.000 0.275 81 G C -1.133 173.793 174.900 0.044 0.000 1.323 81 G CA -0.563 44.580 45.100 0.072 0.000 0.927 81 G HN 1.406 nan 8.290 nan 0.000 0.486 82 S N -0.626 115.083 115.700 0.014 0.000 2.576 82 S HA 0.348 4.817 4.470 -0.001 0.000 0.272 82 S C 1.640 176.226 174.600 -0.023 0.000 1.352 82 S CA 0.323 58.522 58.200 -0.003 0.000 1.021 82 S CB 1.452 64.651 63.200 -0.002 0.000 0.887 82 S HN 1.477 nan 8.310 nan 0.000 0.542 83 V N 3.074 122.963 119.914 -0.042 0.000 2.332 83 V HA -0.107 4.013 4.120 -0.001 0.000 0.248 83 V C 2.710 178.778 176.094 -0.044 0.000 1.055 83 V CA 2.390 64.652 62.300 -0.062 0.000 1.038 83 V CB -1.799 29.976 31.823 -0.079 0.000 0.651 83 V HN 1.064 nan 8.190 nan 0.000 0.450 84 G N -0.660 108.123 108.800 -0.029 0.000 2.402 84 G HA2 -0.143 3.817 3.960 -0.001 0.000 0.216 84 G HA3 -0.143 3.817 3.960 -0.001 0.000 0.216 84 G C 1.768 176.652 174.900 -0.027 0.000 1.162 84 G CA 0.957 46.043 45.100 -0.025 0.000 0.777 84 G HN 0.602 nan 8.290 nan 0.000 0.539 85 A N 0.178 122.983 122.820 -0.025 0.000 1.873 85 A HA 0.090 4.410 4.320 -0.001 0.000 0.215 85 A C 2.590 180.151 177.584 -0.038 0.000 1.186 85 A CA 1.792 53.812 52.037 -0.028 0.000 0.616 85 A CB -0.678 18.309 19.000 -0.022 0.000 0.823 85 A HN 0.243 nan 8.150 nan 0.000 0.442 86 V N 0.077 119.968 119.914 -0.039 0.000 2.407 86 V HA -0.260 3.860 4.120 -0.001 0.000 0.248 86 V C 2.516 178.581 176.094 -0.049 0.000 1.055 86 V CA 2.297 64.569 62.300 -0.045 0.000 1.049 86 V CB -0.664 31.136 31.823 -0.038 0.000 0.662 86 V HN 0.769 nan 8.190 nan 0.000 0.455 87 E N 0.065 120.236 120.200 -0.048 0.000 2.072 87 E HA -0.289 4.061 4.350 -0.001 0.000 0.191 87 E C 2.185 178.759 176.600 -0.043 0.000 0.985 87 E CA 1.548 57.918 56.400 -0.050 0.000 0.801 87 E CB 0.038 29.710 29.700 -0.048 0.000 0.750 87 E HN 0.673 nan 8.360 nan 0.000 0.452 88 E N 0.590 120.767 120.200 -0.039 0.000 2.047 88 E HA -0.126 4.223 4.350 -0.001 0.000 0.191 88 E C 1.802 178.377 176.600 -0.042 0.000 0.987 88 E CA 1.520 57.898 56.400 -0.036 0.000 0.799 88 E CB -0.385 29.296 29.700 -0.032 0.000 0.752 88 E HN 0.294 nan 8.360 nan 0.000 0.449 89 A N 0.959 123.751 122.820 -0.047 0.000 1.892 89 A HA -0.201 4.118 4.320 -0.001 0.000 0.218 89 A C 2.376 179.928 177.584 -0.054 0.000 1.188 89 A CA 1.809 53.813 52.037 -0.055 0.000 0.631 89 A CB -0.987 17.973 19.000 -0.066 0.000 0.822 89 A HN 0.372 nan 8.150 nan 0.000 0.447 90 L N -0.501 120.692 121.223 -0.050 0.000 1.994 90 L HA -0.202 4.138 4.340 -0.001 0.000 0.208 90 L C 3.041 179.888 176.870 -0.040 0.000 1.071 90 L CA 1.748 56.561 54.840 -0.044 0.000 0.745 90 L CB -0.600 41.434 42.059 -0.042 0.000 0.892 90 L HN 0.600 nan 8.230 nan 0.000 0.431 91 S N -0.740 114.938 115.700 -0.038 0.000 2.359 91 S HA -0.255 4.214 4.470 -0.001 0.000 0.224 91 S C 2.042 176.622 174.600 -0.034 0.000 1.035 91 S CA 1.392 59.573 58.200 -0.032 0.000 1.018 91 S CB -0.178 63.004 63.200 -0.030 0.000 0.876 91 S HN 0.376 nan 8.310 nan 0.000 0.448 92 Q N 0.490 120.267 119.800 -0.038 0.000 2.084 92 Q HA -0.058 4.282 4.340 -0.001 0.000 0.202 92 Q C 2.491 178.461 176.000 -0.051 0.000 0.978 92 Q CA 2.012 57.790 55.803 -0.042 0.000 0.844 92 Q CB -1.440 27.272 28.738 -0.043 0.000 0.898 92 Q HN 0.667 nan 8.270 nan 0.000 0.426 93 T N 1.005 115.524 114.554 -0.057 0.000 2.788 93 T HA -0.073 4.277 4.350 -0.001 0.000 0.268 93 T C 2.122 176.775 174.700 -0.079 0.000 1.044 93 T CA 1.232 63.288 62.100 -0.073 0.000 1.139 93 T CB -0.189 68.634 68.868 -0.074 0.000 0.867 93 T HN 0.031 nan 8.240 nan 0.000 0.454 94 V N 2.377 122.257 119.914 -0.056 0.000 2.270 94 V HA -0.184 3.936 4.120 -0.001 0.000 0.245 94 V C 2.822 178.891 176.094 -0.042 0.000 1.043 94 V CA 2.062 64.336 62.300 -0.044 0.000 1.014 94 V CB -1.050 30.762 31.823 -0.018 0.000 0.645 94 V HN 0.619 nan 8.190 nan 0.000 0.447 95 S N 1.104 116.784 115.700 -0.034 0.000 2.382 95 S HA -0.115 4.355 4.470 -0.001 0.000 0.228 95 S C 2.131 176.708 174.600 -0.038 0.000 1.027 95 S CA 1.332 59.516 58.200 -0.026 0.000 0.991 95 S CB -1.118 62.069 63.200 -0.022 0.000 0.823 95 S HN 0.567 nan 8.310 nan 0.000 0.469 96 G N 1.971 110.737 108.800 -0.056 0.000 2.442 96 G HA2 -0.063 3.897 3.960 -0.001 0.000 0.219 96 G HA3 -0.063 3.897 3.960 -0.001 0.000 0.219 96 G C 1.424 176.265 174.900 -0.098 0.000 1.141 96 G CA 0.912 45.970 45.100 -0.069 0.000 0.763 96 G HN 0.504 nan 8.290 nan 0.000 0.554 97 L N 0.538 121.672 121.223 -0.149 0.000 2.072 97 L HA 0.085 4.424 4.340 -0.001 0.000 0.205 97 L C 3.138 179.939 176.870 -0.115 0.000 1.079 97 L CA 0.920 55.596 54.840 -0.274 0.000 0.752 97 L CB -0.542 41.223 42.059 -0.490 0.000 0.906 97 L HN 0.308 nan 8.230 nan 0.000 0.436 98 G N -0.536 108.253 108.800 -0.018 0.000 2.422 98 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.218 98 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.218 98 G C 1.750 176.674 174.900 0.040 0.000 1.140 98 G CA 0.413 45.549 45.100 0.060 0.000 0.775 98 G HN 0.217 nan 8.290 nan 0.000 0.545 99 R N -0.281 120.222 120.500 0.005 0.000 2.051 99 R HA 0.190 4.530 4.340 -0.001 0.000 0.225 99 R C 2.548 178.852 176.300 0.006 0.000 1.155 99 R CA 0.680 56.782 56.100 0.003 0.000 0.945 99 R CB -0.370 29.924 30.300 -0.011 0.000 0.840 99 R HN 0.324 nan 8.270 nan 0.000 0.432 100 L N 0.369 121.585 121.223 -0.012 0.000 2.093 100 L HA -0.115 4.224 4.340 -0.001 0.000 0.208 100 L C 1.628 178.512 176.870 0.024 0.000 1.085 100 L CA 1.104 55.939 54.840 -0.008 0.000 0.755 100 L CB -0.020 42.019 42.059 -0.034 0.000 0.904 100 L HN 0.280 nan 8.230 nan 0.000 0.435 101 L N -1.733 119.522 121.223 0.053 0.000 3.086 101 L HA 0.204 4.543 4.340 -0.001 0.000 0.274 101 L C 0.313 177.327 176.870 0.241 0.000 1.184 101 L CA -0.183 54.754 54.840 0.161 0.000 1.002 101 L CB 0.235 42.425 42.059 0.219 0.000 1.383 101 L HN 0.160 nan 8.230 nan 0.000 0.582 102 N N 0.395 119.195 118.700 0.167 0.000 2.738 102 N HA -0.280 4.460 4.740 -0.001 0.000 0.249 102 N C -0.386 175.236 175.510 0.187 0.000 1.047 102 N CA 0.524 53.655 53.050 0.136 0.000 0.707 102 N CB -1.457 37.075 38.487 0.074 0.000 0.937 102 N HN 0.362 nan 8.380 nan 0.000 0.545 103 Y N -0.121 120.179 120.300 -0.000 0.000 2.357 103 Y HA 0.117 4.664 4.550 -0.006 0.000 0.340 103 Y C 1.552 177.454 175.900 0.003 0.000 1.260 103 Y CA -0.092 58.009 58.100 0.002 0.000 1.425 103 Y CB 0.692 39.152 38.460 0.001 0.000 1.326 103 Y HN 0.024 nan 8.280 nan 0.000 0.580 104 T N 4.653 119.252 114.554 0.076 0.000 2.814 104 T HA 0.290 4.639 4.350 -0.001 0.000 0.297 104 T C -0.388 174.374 174.700 0.104 0.000 0.956 104 T CA -0.378 61.757 62.100 0.058 0.000 1.123 104 T CB -0.113 68.760 68.868 0.008 0.000 0.902 104 T HN 0.239 nan 8.240 nan 0.000 0.528 105 L N 3.178 124.450 121.223 0.081 0.000 2.347 105 L HA 0.777 5.117 4.340 -0.001 0.000 0.268 105 L C 0.580 177.481 176.870 0.052 0.000 1.019 105 L CA -0.697 54.188 54.840 0.074 0.000 0.806 105 L CB 0.980 43.073 42.059 0.058 0.000 1.339 105 L HN 0.840 nan 8.230 nan 0.000 0.463 106 C N -3.061 116.266 119.300 0.045 0.000 3.235 106 C HA 0.735 5.195 4.460 -0.001 0.000 0.351 106 C C -0.620 174.388 174.990 0.030 0.000 1.520 106 C CA -0.894 58.147 59.018 0.038 0.000 1.474 106 C CB 1.599 29.365 27.740 0.043 0.000 2.019 106 C HN 0.699 nan 8.230 nan 0.000 0.446 107 E N 0.969 121.186 120.200 0.029 0.000 2.313 107 E HA 0.284 4.634 4.350 -0.001 0.000 0.272 107 E C -0.496 176.118 176.600 0.024 0.000 1.038 107 E CA -0.177 56.237 56.400 0.023 0.000 0.863 107 E CB 1.362 31.076 29.700 0.023 0.000 1.060 107 E HN 0.811 nan 8.360 nan 0.000 0.402 108 M N 1.978 121.583 119.600 0.008 0.000 2.233 108 M HA 0.135 4.615 4.480 -0.001 0.000 0.350 108 M C -0.366 175.925 176.300 -0.016 0.000 1.176 108 M CA 0.210 55.507 55.300 -0.005 0.000 1.150 108 M CB 0.515 33.101 32.600 -0.024 0.000 1.530 108 M HN 0.547 nan 8.290 nan 0.000 0.459 109 T N 2.067 116.596 114.554 -0.043 0.000 2.901 109 T HA 0.772 5.122 4.350 -0.001 0.000 0.293 109 T C -1.386 173.070 174.700 -0.408 0.000 1.084 109 T CA -1.153 60.897 62.100 -0.084 0.000 1.008 109 T CB 1.914 70.872 68.868 0.150 0.000 1.170 109 T HN 0.725 nan 8.240 nan 0.000 0.509 110 K N 0.294 120.450 120.400 -0.407 0.000 2.527 110 K HA 0.668 4.987 4.320 -0.001 0.000 0.260 110 K C -1.604 174.871 176.600 -0.208 0.000 0.937 110 K CA -0.867 55.147 56.287 -0.456 0.000 0.826 110 K CB 2.148 34.523 32.500 -0.208 0.000 1.359 110 K HN 0.545 nan 8.250 nan 0.000 0.434 111 S N 1.891 117.527 115.700 -0.106 0.000 2.561 111 S HA 0.629 5.099 4.470 -0.001 0.000 0.303 111 S C -0.601 174.032 174.600 0.055 0.000 1.110 111 S CA -0.809 57.441 58.200 0.082 0.000 1.034 111 S CB 0.669 64.013 63.200 0.239 0.000 1.010 111 S HN 0.456 nan 8.310 nan 0.000 0.482 112 L N 2.303 123.571 121.223 0.076 0.000 2.371 112 L HA 0.776 5.115 4.340 -0.001 0.000 0.262 112 L C -0.169 176.782 176.870 0.135 0.000 1.006 112 L CA -0.873 54.041 54.840 0.124 0.000 0.818 112 L CB 1.405 43.521 42.059 0.095 0.000 1.354 112 L HN 0.549 nan 8.230 nan 0.000 0.415 113 E N 0.000 120.318 120.200 0.197 0.000 2.725 113 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 113 E CA 0.000 56.436 56.400 0.060 0.000 0.976 113 E CB 0.000 29.721 29.700 0.034 0.000 0.812 113 E HN 0.000 nan 8.360 nan 0.000 0.440