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 2a4f_1_B 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 0.000 177.307 177.300 0.012 0.000 1.155 1 P CA 0.000 63.114 63.100 0.024 0.000 0.800 1 P CB 0.000 31.715 31.700 0.025 0.000 0.726 2 Q N 0.598 120.410 119.800 0.020 0.000 2.330 2 Q HA 0.685 5.035 4.340 0.015 0.000 0.269 2 Q C -1.202 174.814 176.000 0.027 0.000 1.022 2 Q CA -0.646 55.170 55.803 0.022 0.000 0.796 2 Q CB 1.280 30.037 28.738 0.032 0.000 1.271 2 Q HN 0.387 nan 8.270 nan 0.000 0.450 3 I N 3.759 124.340 120.570 0.018 0.000 2.382 3 I HA 0.283 4.463 4.170 0.015 0.000 0.286 3 I C 0.391 176.518 176.117 0.017 0.000 1.002 3 I CA -0.696 60.616 61.300 0.020 0.000 1.135 3 I CB 1.828 39.829 38.000 0.003 0.000 1.288 3 I HN 0.666 nan 8.210 nan 0.000 0.448 4 T N 3.619 118.203 114.554 0.050 0.000 2.849 4 T HA 0.451 4.811 4.350 0.015 0.000 0.284 4 T C 0.510 175.178 174.700 -0.054 0.000 1.004 4 T CA -0.592 61.525 62.100 0.029 0.000 1.021 4 T CB 1.262 70.264 68.868 0.223 0.000 1.013 4 T HN 0.474 nan 8.240 nan 0.000 0.527 5 L N -0.082 120.985 121.223 -0.259 0.000 2.965 5 L HA 0.318 4.667 4.340 0.015 0.000 0.254 5 L C 1.022 177.724 176.870 -0.280 0.000 1.220 5 L CA -0.561 54.126 54.840 -0.255 0.000 1.023 5 L CB -0.311 41.578 42.059 -0.283 0.000 1.355 5 L HN 0.764 nan 8.230 nan 0.000 0.545 6 W N 0.651 121.944 121.300 -0.012 0.000 2.465 6 W HA -0.028 4.642 4.660 0.016 0.000 0.268 6 W C 1.108 177.620 176.519 -0.012 0.000 1.242 6 W CA 0.305 57.643 57.345 -0.012 0.000 1.248 6 W CB -0.009 29.445 29.460 -0.009 0.000 1.118 6 W HN 0.225 nan 8.180 nan 0.000 0.587 7 Q N -0.606 119.284 119.800 0.151 0.000 2.496 7 Q HA 0.403 4.753 4.340 0.015 0.000 0.286 7 Q C -0.255 175.762 176.000 0.029 0.000 1.103 7 Q CA -1.265 54.589 55.803 0.085 0.000 0.813 7 Q CB 1.764 30.554 28.738 0.088 0.000 1.444 7 Q HN -0.161 nan 8.270 nan 0.000 0.443 8 R N 2.039 122.548 120.500 0.016 0.000 2.570 8 R HA 0.070 4.419 4.340 0.015 0.000 0.277 8 R C -1.936 174.363 176.300 -0.001 0.000 1.039 8 R CA -0.902 55.196 56.100 -0.003 0.000 1.065 8 R CB -0.051 30.247 30.300 -0.004 0.000 0.964 8 R HN 0.292 nan 8.270 nan 0.000 0.428 9 P HA 0.065 nan 4.420 nan 0.000 0.237 9 P C -0.797 176.497 177.300 -0.009 0.000 1.788 9 P CA 0.174 63.267 63.100 -0.011 0.000 1.061 9 P CB 0.087 31.773 31.700 -0.023 0.000 1.967 10 L N 2.885 124.107 121.223 -0.002 0.000 2.292 10 L HA 0.470 4.819 4.340 0.015 0.000 0.284 10 L C 0.944 177.814 176.870 0.000 0.000 1.065 10 L CA -0.721 54.118 54.840 -0.003 0.000 0.806 10 L CB 1.518 43.577 42.059 -0.000 0.000 1.175 10 L HN 0.113 nan 8.230 nan 0.000 0.431 11 V N -0.554 119.359 119.914 -0.002 0.000 3.158 11 V HA 0.654 4.784 4.120 0.015 0.000 0.311 11 V C -0.184 175.911 176.094 0.002 0.000 1.181 11 V CA -0.624 61.677 62.300 0.002 0.000 1.054 11 V CB 2.077 33.900 31.823 -0.001 0.000 1.085 11 V HN 0.607 nan 8.190 nan 0.000 0.446 12 T N 3.300 117.858 114.554 0.007 0.000 2.837 12 T HA 0.734 5.093 4.350 0.015 0.000 0.285 12 T C -0.083 174.622 174.700 0.008 0.000 0.984 12 T CA 0.001 62.104 62.100 0.006 0.000 1.049 12 T CB 0.728 69.600 68.868 0.008 0.000 0.947 12 T HN 0.939 nan 8.240 nan 0.000 0.472 13 I N -0.330 120.242 120.570 0.003 0.000 2.957 13 I HA 0.806 4.986 4.170 0.015 0.000 0.310 13 I C -0.740 175.377 176.117 0.001 0.000 1.063 13 I CA -1.278 60.024 61.300 0.005 0.000 1.033 13 I CB 2.271 40.270 38.000 -0.001 0.000 1.230 13 I HN 0.371 nan 8.210 nan 0.000 0.447 14 K N 4.083 124.484 120.400 0.001 0.000 2.471 14 K HA 0.713 5.042 4.320 0.015 0.000 0.252 14 K C -1.938 174.656 176.600 -0.009 0.000 0.938 14 K CA -0.669 55.615 56.287 -0.004 0.000 0.796 14 K CB 2.474 34.974 32.500 -0.001 0.000 1.161 14 K HN 0.827 nan 8.250 nan 0.000 0.425 15 I N 2.320 122.879 120.570 -0.018 0.000 2.692 15 I HA 0.367 4.547 4.170 0.015 0.000 0.293 15 I C 0.263 176.359 176.117 -0.035 0.000 1.200 15 I CA 0.065 61.348 61.300 -0.027 0.000 1.036 15 I CB 1.939 39.917 38.000 -0.037 0.000 1.258 15 I HN 0.865 nan 8.210 nan 0.000 0.421 16 G N 4.523 113.302 108.800 -0.036 0.000 2.225 16 G HA2 -0.138 3.831 3.960 0.015 0.000 0.267 16 G HA3 -0.138 3.831 3.960 0.015 0.000 0.267 16 G C 1.042 175.926 174.900 -0.026 0.000 1.024 16 G CA 0.525 45.603 45.100 -0.037 0.000 0.784 16 G HN 2.138 nan 8.290 nan 0.000 0.507 17 G N -2.063 106.725 108.800 -0.019 0.000 2.155 17 G HA2 -0.245 3.724 3.960 0.015 0.000 0.257 17 G HA3 -0.245 3.724 3.960 0.015 0.000 0.257 17 G C 0.176 175.068 174.900 -0.014 0.000 0.983 17 G CA 1.298 46.390 45.100 -0.014 0.000 0.676 17 G HN 1.200 nan 8.290 nan 0.000 0.528 18 Q N -0.859 118.930 119.800 -0.018 0.000 2.345 18 Q HA 0.716 5.066 4.340 0.015 0.000 0.268 18 Q C 0.088 176.080 176.000 -0.015 0.000 1.054 18 Q CA -0.898 54.895 55.803 -0.017 0.000 0.835 18 Q CB 1.957 30.682 28.738 -0.022 0.000 1.339 18 Q HN 0.288 nan 8.270 nan 0.000 0.447 19 L N 2.026 123.242 121.223 -0.011 0.000 2.312 19 L HA 0.518 4.867 4.340 0.015 0.000 0.281 19 L C -0.275 176.588 176.870 -0.011 0.000 1.070 19 L CA -0.219 54.616 54.840 -0.008 0.000 0.805 19 L CB 0.738 42.794 42.059 -0.005 0.000 1.174 19 L HN 0.451 nan 8.230 nan 0.000 0.434 20 K N 1.848 122.242 120.400 -0.010 0.000 2.512 20 K HA 0.372 4.702 4.320 0.015 0.000 0.263 20 K C -1.252 175.343 176.600 -0.009 0.000 0.966 20 K CA -0.859 55.420 56.287 -0.012 0.000 0.851 20 K CB 2.807 35.297 32.500 -0.018 0.000 1.395 20 K HN 0.461 nan 8.250 nan 0.000 0.440 21 E N 1.155 121.350 120.200 -0.009 0.000 2.197 21 E HA 0.572 4.931 4.350 0.015 0.000 0.281 21 E C -1.487 175.107 176.600 -0.009 0.000 0.995 21 E CA -0.541 55.855 56.400 -0.007 0.000 0.808 21 E CB 1.286 30.983 29.700 -0.006 0.000 1.093 21 E HN 0.622 nan 8.360 nan 0.000 0.394 22 A N 3.882 126.697 122.820 -0.009 0.000 2.566 22 A HA 0.551 4.880 4.320 0.015 0.000 0.292 22 A C -1.799 175.778 177.584 -0.012 0.000 1.112 22 A CA -0.800 51.230 52.037 -0.011 0.000 0.707 22 A CB 1.391 20.384 19.000 -0.012 0.000 1.302 22 A HN 0.564 nan 8.150 nan 0.000 0.409 23 L N 1.145 122.359 121.223 -0.015 0.000 2.272 23 L HA 0.531 4.880 4.340 0.015 0.000 0.289 23 L C -0.805 176.052 176.870 -0.020 0.000 1.032 23 L CA -0.277 54.553 54.840 -0.017 0.000 0.810 23 L CB 0.759 42.806 42.059 -0.019 0.000 1.205 23 L HN 0.583 nan 8.230 nan 0.000 0.422 24 L N 4.987 126.197 121.223 -0.022 0.000 2.385 24 L HA 0.254 4.604 4.340 0.015 0.000 0.281 24 L C -0.440 176.413 176.870 -0.029 0.000 1.106 24 L CA 0.024 54.848 54.840 -0.026 0.000 0.856 24 L CB 0.257 42.299 42.059 -0.030 0.000 1.186 24 L HN 0.590 nan 8.230 nan 0.000 0.453 25 D N 1.936 122.320 120.400 -0.027 0.000 2.440 25 D HA 0.109 4.759 4.640 0.015 0.000 0.252 25 D C 1.147 177.430 176.300 -0.028 0.000 1.180 25 D CA -0.410 53.572 54.000 -0.030 0.000 0.894 25 D CB 1.490 42.272 40.800 -0.029 0.000 1.111 25 D HN 0.566 nan 8.370 nan 0.000 0.544 26 T N -0.188 114.348 114.554 -0.030 0.000 3.007 26 T HA 0.018 4.377 4.350 0.015 0.000 0.270 26 T C 1.709 176.394 174.700 -0.026 0.000 1.107 26 T CA 0.742 62.827 62.100 -0.025 0.000 1.118 26 T CB 0.043 68.897 68.868 -0.023 0.000 0.889 26 T HN 0.303 nan 8.240 nan 0.000 0.506 27 G N 0.665 109.446 108.800 -0.032 0.000 2.920 27 G HA2 0.488 4.457 3.960 0.015 0.000 0.208 27 G HA3 0.488 4.457 3.960 0.015 0.000 0.208 27 G C 0.447 175.327 174.900 -0.035 0.000 1.159 27 G CA 0.042 45.121 45.100 -0.035 0.000 0.784 27 G HN 0.821 nan 8.290 nan 0.000 0.535 28 A N 0.391 123.193 122.820 -0.030 0.000 2.276 28 A HA 0.541 4.870 4.320 0.015 0.000 0.316 28 A C 0.631 178.203 177.584 -0.020 0.000 1.229 28 A CA -0.496 51.523 52.037 -0.029 0.000 0.851 28 A CB 0.913 19.896 19.000 -0.028 0.000 1.165 28 A HN 0.038 nan 8.150 nan 0.000 0.513 29 D N 0.904 121.293 120.400 -0.018 0.000 2.149 29 D HA -0.036 4.613 4.640 0.015 0.000 0.201 29 D C 0.052 176.352 176.300 -0.001 0.000 0.972 29 D CA 1.495 55.490 54.000 -0.008 0.000 0.835 29 D CB 0.254 41.052 40.800 -0.004 0.000 0.966 29 D HN 0.665 nan 8.370 nan 0.000 0.476 30 D N -0.469 119.930 120.400 -0.002 0.000 2.450 30 D HA 0.243 4.892 4.640 0.015 0.000 0.238 30 D C -0.364 175.938 176.300 0.003 0.000 1.020 30 D CA -0.384 53.621 54.000 0.007 0.000 1.010 30 D CB 1.553 42.363 40.800 0.016 0.000 1.342 30 D HN -0.271 nan 8.370 nan 0.000 0.530 31 T N 0.673 115.233 114.554 0.011 0.000 2.767 31 T HA 0.441 4.800 4.350 0.015 0.000 0.288 31 T C -0.160 174.547 174.700 0.011 0.000 0.963 31 T CA -0.444 61.661 62.100 0.007 0.000 1.019 31 T CB 0.799 69.673 68.868 0.010 0.000 0.923 31 T HN 0.083 nan 8.240 nan 0.000 0.468 32 V N 5.388 125.303 119.914 0.001 0.000 2.577 32 V HA 0.554 4.683 4.120 0.015 0.000 0.303 32 V C -0.418 175.670 176.094 -0.010 0.000 1.042 32 V CA -0.932 61.368 62.300 0.000 0.000 0.872 32 V CB 1.652 33.473 31.823 -0.005 0.000 0.998 32 V HN 0.720 nan 8.190 nan 0.000 0.423 33 L N 2.387 123.601 121.223 -0.015 0.000 2.319 33 L HA 0.625 4.974 4.340 0.015 0.000 0.267 33 L C 0.304 177.154 176.870 -0.032 0.000 1.011 33 L CA -0.845 53.979 54.840 -0.026 0.000 0.818 33 L CB 2.175 44.212 42.059 -0.037 0.000 1.316 33 L HN 0.596 nan 8.230 nan 0.000 0.432 34 E N 0.479 120.659 120.200 -0.033 0.000 2.422 34 E HA -0.002 4.357 4.350 0.015 0.000 0.260 34 E C -0.427 176.145 176.600 -0.047 0.000 1.108 34 E CA -0.289 56.090 56.400 -0.035 0.000 0.943 34 E CB 0.498 30.180 29.700 -0.030 0.000 0.961 34 E HN 0.349 nan 8.360 nan 0.000 0.443 35 E N 2.305 122.477 120.200 -0.047 0.000 2.708 35 E HA -0.088 4.271 4.350 0.015 0.000 0.260 35 E C -0.600 175.962 176.600 -0.063 0.000 0.937 35 E CA 1.042 57.407 56.400 -0.059 0.000 0.953 35 E CB 0.067 29.738 29.700 -0.049 0.000 0.915 35 E HN 0.466 nan 8.360 nan 0.000 0.487 36 M N 0.722 120.271 119.600 -0.084 0.000 3.147 36 M HA 0.440 4.929 4.480 0.015 0.000 0.276 36 M C -1.239 174.988 176.300 -0.121 0.000 1.211 36 M CA -0.936 54.309 55.300 -0.091 0.000 0.820 36 M CB 1.273 33.815 32.600 -0.097 0.000 1.621 36 M HN 0.124 nan 8.290 nan 0.000 0.507 37 S N 1.219 116.847 115.700 -0.120 0.000 2.451 37 S HA 0.854 5.333 4.470 0.015 0.000 0.301 37 S C -0.903 173.574 174.600 -0.205 0.000 1.116 37 S CA -0.755 57.366 58.200 -0.132 0.000 1.093 37 S CB 1.062 64.222 63.200 -0.066 0.000 1.017 37 S HN 0.490 nan 8.310 nan 0.000 0.482 38 L N 3.834 124.863 121.223 -0.324 0.000 2.371 38 L HA 0.619 4.968 4.340 0.015 0.000 0.262 38 L C -2.095 174.676 176.870 -0.166 0.000 1.006 38 L CA -2.109 52.482 54.840 -0.414 0.000 0.818 38 L CB 2.051 43.513 42.059 -0.995 0.000 1.354 38 L HN 0.433 nan 8.230 nan 0.000 0.415 39 P HA 0.402 nan 4.420 nan 0.000 0.276 39 P C 0.003 177.435 177.300 0.219 0.000 1.261 39 P CA 0.198 63.349 63.100 0.085 0.000 0.800 39 P CB 1.196 32.925 31.700 0.047 0.000 1.066 40 G N 0.664 109.580 108.800 0.194 0.000 2.782 40 G HA2 -0.176 3.794 3.960 0.015 0.000 0.228 40 G HA3 -0.176 3.794 3.960 0.015 0.000 0.228 40 G C -0.601 174.444 174.900 0.243 0.000 1.372 40 G CA -0.623 44.594 45.100 0.196 0.000 0.862 40 G HN 0.769 nan 8.290 nan 0.000 0.547 41 R N -0.354 120.227 120.500 0.135 0.000 2.543 41 R HA 0.607 4.956 4.340 0.015 0.000 0.268 41 R C 0.426 176.723 176.300 -0.004 0.000 1.067 41 R CA 0.047 56.173 56.100 0.045 0.000 1.142 41 R CB 0.858 31.121 30.300 -0.062 0.000 1.110 41 R HN 0.735 nan 8.270 nan 0.000 0.549 42 W N 0.359 121.480 121.300 -0.298 0.000 2.882 42 W HA 0.582 5.246 4.660 0.006 0.000 0.345 42 W C -1.227 175.126 176.519 -0.276 0.000 1.125 42 W CA -1.020 56.009 57.345 -0.527 0.000 1.167 42 W CB 0.681 29.539 29.460 -1.005 0.000 1.431 42 W HN 0.309 nan 8.180 nan 0.000 0.543 43 K N 1.845 122.258 120.400 0.020 0.000 2.281 43 K HA 0.485 4.814 4.320 0.015 0.000 0.242 43 K C -2.416 174.297 176.600 0.188 0.000 0.971 43 K CA -1.767 54.495 56.287 -0.041 0.000 0.834 43 K CB 2.516 34.998 32.500 -0.029 0.000 1.181 43 K HN 0.091 nan 8.250 nan 0.000 0.435 44 P HA 0.177 nan 4.420 nan 0.000 0.278 44 P C -1.287 176.093 177.300 0.133 0.000 1.238 44 P CA -0.281 62.935 63.100 0.193 0.000 0.794 44 P CB 1.146 32.900 31.700 0.090 0.000 0.955 45 K N 2.416 122.901 120.400 0.141 0.000 2.557 45 K HA 0.538 4.867 4.320 0.015 0.000 0.261 45 K C -1.471 175.196 176.600 0.111 0.000 0.932 45 K CA -0.354 55.997 56.287 0.106 0.000 0.829 45 K CB 1.518 34.075 32.500 0.095 0.000 1.358 45 K HN 0.370 nan 8.250 nan 0.000 0.430 46 M N 5.446 125.121 119.600 0.124 0.000 2.311 46 M HA 0.523 5.013 4.480 0.015 0.000 0.325 46 M C -0.580 175.832 176.300 0.188 0.000 1.061 46 M CA -1.026 54.380 55.300 0.178 0.000 0.957 46 M CB 1.606 34.338 32.600 0.220 0.000 1.646 46 M HN 0.656 nan 8.290 nan 0.000 0.434 47 I N -0.276 120.375 120.570 0.135 0.000 2.433 47 I HA 0.818 4.998 4.170 0.015 0.000 0.292 47 I C -0.068 175.915 176.117 -0.222 0.000 1.001 47 I CA -0.720 60.582 61.300 0.004 0.000 1.119 47 I CB 1.774 39.760 38.000 -0.023 0.000 1.289 47 I HN 0.694 nan 8.210 nan 0.000 0.438 48 G N 3.979 112.467 108.800 -0.519 0.000 2.325 48 G HA2 0.623 4.592 3.960 0.015 0.000 0.298 48 G HA3 0.623 4.592 3.960 0.015 0.000 0.298 48 G C -0.187 174.353 174.900 -0.600 0.000 1.134 48 G CA -0.379 43.966 45.100 -1.258 0.000 0.876 48 G HN 1.046 nan 8.290 nan 0.000 0.452 49 G N 0.925 109.429 108.800 -0.493 0.000 3.211 49 G HA2 0.423 4.392 3.960 0.015 0.000 0.262 49 G HA3 0.423 4.392 3.960 0.015 0.000 0.262 49 G C 0.780 175.572 174.900 -0.180 0.000 1.352 49 G CA -0.612 44.340 45.100 -0.248 0.000 1.004 49 G HN 0.493 nan 8.290 nan 0.000 0.559 50 I N 0.382 120.888 120.570 -0.108 0.000 2.264 50 I HA -0.014 4.166 4.170 0.015 0.000 0.248 50 I C 2.351 178.440 176.117 -0.047 0.000 1.111 50 I CA 2.358 63.617 61.300 -0.068 0.000 1.382 50 I CB -0.158 37.812 38.000 -0.049 0.000 1.060 50 I HN 0.464 nan 8.210 nan 0.000 0.418 51 G N -1.269 107.505 108.800 -0.043 0.000 3.088 51 G HA2 0.533 4.502 3.960 0.015 0.000 0.217 51 G HA3 0.533 4.502 3.960 0.015 0.000 0.217 51 G C 0.666 175.576 174.900 0.017 0.000 1.159 51 G CA 0.437 45.531 45.100 -0.011 0.000 0.760 51 G HN 0.812 nan 8.290 nan 0.000 0.550 52 G N -0.767 108.030 108.800 -0.005 0.000 2.288 52 G HA2 0.259 4.229 3.960 0.015 0.000 0.227 52 G HA3 0.259 4.229 3.960 0.015 0.000 0.227 52 G C -1.357 173.551 174.900 0.013 0.000 1.339 52 G CA -0.945 44.224 45.100 0.115 0.000 1.057 52 G HN 0.115 nan 8.290 nan 0.000 0.470 53 F N 0.674 120.626 119.950 0.004 0.000 2.594 53 F HA 0.888 5.422 4.527 0.012 0.000 0.335 53 F C 0.753 176.557 175.800 0.006 0.000 1.058 53 F CA -0.632 57.371 58.000 0.006 0.000 0.981 53 F CB 1.957 40.962 39.000 0.008 0.000 1.289 53 F HN 0.668 nan 8.300 nan 0.000 0.490 54 I N -1.511 119.171 120.570 0.187 0.000 2.894 54 I HA 0.589 4.769 4.170 0.015 0.000 0.302 54 I C -1.645 174.539 176.117 0.111 0.000 1.188 54 I CA -1.132 60.233 61.300 0.109 0.000 1.014 54 I CB 2.602 40.630 38.000 0.047 0.000 1.242 54 I HN 0.392 nan 8.210 nan 0.000 0.430 55 K N 3.587 124.035 120.400 0.081 0.000 2.130 55 K HA 0.742 5.071 4.320 0.015 0.000 0.268 55 K C -0.663 175.962 176.600 0.043 0.000 0.983 55 K CA -0.772 55.562 56.287 0.078 0.000 0.893 55 K CB 2.292 34.838 32.500 0.077 0.000 1.066 55 K HN 0.596 nan 8.250 nan 0.000 0.450 56 V N -0.846 119.096 119.914 0.046 0.000 3.160 56 V HA 0.572 4.702 4.120 0.015 0.000 0.310 56 V C -1.022 175.059 176.094 -0.021 0.000 1.181 56 V CA -1.356 60.942 62.300 -0.004 0.000 1.047 56 V CB 1.954 33.787 31.823 0.018 0.000 1.068 56 V HN 0.682 nan 8.190 nan 0.000 0.441 57 R N 1.538 121.952 120.500 -0.142 0.000 2.294 57 R HA 0.512 4.862 4.340 0.015 0.000 0.319 57 R C -0.736 175.561 176.300 -0.005 0.000 0.984 57 R CA -0.441 55.504 56.100 -0.259 0.000 0.861 57 R CB 1.812 31.589 30.300 -0.872 0.000 1.104 57 R HN 0.892 nan 8.270 nan 0.000 0.451 58 Q N 3.323 123.165 119.800 0.070 0.000 2.314 58 Q HA 0.244 4.593 4.340 0.015 0.000 0.259 58 Q C -1.520 174.462 176.000 -0.030 0.000 0.951 58 Q CA -0.516 55.333 55.803 0.077 0.000 0.909 58 Q CB 0.810 29.602 28.738 0.090 0.000 1.236 58 Q HN 0.500 nan 8.270 nan 0.000 0.444 59 Y N 2.158 122.523 120.300 0.109 0.000 2.364 59 Y HA 0.366 4.924 4.550 0.012 0.000 0.340 59 Y C -0.221 175.719 175.900 0.068 0.000 0.975 59 Y CA -0.830 57.332 58.100 0.103 0.000 1.089 59 Y CB 1.604 40.108 38.460 0.074 0.000 1.192 59 Y HN 0.579 nan 8.280 nan 0.000 0.454 60 D N 1.445 121.959 120.400 0.190 0.000 2.326 60 D HA 0.185 4.834 4.640 0.015 0.000 0.248 60 D C -0.345 176.019 176.300 0.107 0.000 1.001 60 D CA -0.612 53.461 54.000 0.122 0.000 0.961 60 D CB 1.512 42.359 40.800 0.079 0.000 1.183 60 D HN 0.609 nan 8.370 nan 0.000 0.502 61 Q N -0.078 119.768 119.800 0.076 0.000 2.451 61 Q HA -0.168 4.182 4.340 0.015 0.000 0.305 61 Q C -0.889 175.146 176.000 0.058 0.000 1.345 61 Q CA 0.298 56.136 55.803 0.059 0.000 0.854 61 Q CB -0.630 28.139 28.738 0.052 0.000 1.162 61 Q HN 0.326 nan 8.270 nan 0.000 0.440 62 I N 1.503 122.108 120.570 0.059 0.000 2.353 62 I HA 0.184 4.364 4.170 0.015 0.000 0.293 62 I C 0.381 176.512 176.117 0.023 0.000 0.992 62 I CA -0.697 60.627 61.300 0.039 0.000 1.268 62 I CB 0.982 39.002 38.000 0.033 0.000 1.387 62 I HN 0.236 nan 8.210 nan 0.000 0.478 63 L N 8.516 129.747 121.223 0.013 0.000 2.367 63 L HA 0.506 4.856 4.340 0.015 0.000 0.275 63 L C -0.519 176.353 176.870 0.004 0.000 1.129 63 L CA 0.433 55.279 54.840 0.010 0.000 0.839 63 L CB 0.551 42.615 42.059 0.008 0.000 1.133 63 L HN 0.556 nan 8.230 nan 0.000 0.453 64 I N 3.777 124.352 120.570 0.009 0.000 2.722 64 I HA 0.360 4.539 4.170 0.015 0.000 0.292 64 I C -1.395 174.732 176.117 0.017 0.000 1.267 64 I CA -0.505 60.800 61.300 0.007 0.000 1.036 64 I CB 1.922 39.925 38.000 0.005 0.000 1.281 64 I HN 0.788 nan 8.210 nan 0.000 0.423 65 E N 7.462 127.672 120.200 0.017 0.000 2.166 65 E HA 0.567 4.926 4.350 0.015 0.000 0.275 65 E C -1.499 175.123 176.600 0.036 0.000 0.941 65 E CA -0.657 55.762 56.400 0.031 0.000 0.784 65 E CB 1.516 31.229 29.700 0.023 0.000 1.115 65 E HN 0.532 nan 8.360 nan 0.000 0.399 66 I N 4.784 125.389 120.570 0.059 0.000 2.420 66 I HA 0.176 4.355 4.170 0.015 0.000 0.282 66 I C -0.229 175.929 176.117 0.069 0.000 1.019 66 I CA -0.828 60.498 61.300 0.044 0.000 1.130 66 I CB 1.489 39.501 38.000 0.021 0.000 1.262 66 I HN 0.786 nan 8.210 nan 0.000 0.454 67 C N 5.524 124.857 119.300 0.055 0.000 4.268 67 C HA -0.195 4.274 4.460 0.015 0.000 0.299 67 C C 1.640 176.723 174.990 0.154 0.000 1.429 67 C CA 0.854 59.916 59.018 0.073 0.000 2.018 67 C CB -2.172 25.590 27.740 0.036 0.000 1.277 67 C HN 1.323 nan 8.230 nan 0.000 0.767 68 G N -0.797 108.072 108.800 0.115 0.000 2.253 68 G HA2 -0.248 3.722 3.960 0.015 0.000 0.251 68 G HA3 -0.248 3.722 3.960 0.015 0.000 0.251 68 G C -0.239 174.701 174.900 0.067 0.000 0.998 68 G CA 0.670 45.822 45.100 0.086 0.000 0.621 68 G HN 1.007 nan 8.290 nan 0.000 0.524 69 H N 1.658 120.729 119.070 0.002 0.000 2.668 69 H HA 0.539 5.104 4.556 0.015 0.000 0.303 69 H C 0.611 175.940 175.328 0.002 0.000 1.074 69 H CA 0.016 56.066 56.048 0.002 0.000 1.406 69 H CB 0.787 30.550 29.762 0.003 0.000 1.442 69 H HN 0.259 nan 8.280 nan 0.000 0.482 70 K N 2.250 122.686 120.400 0.061 0.000 2.298 70 K HA 0.605 4.934 4.320 0.015 0.000 0.280 70 K C -0.354 176.277 176.600 0.052 0.000 1.032 70 K CA -0.363 55.949 56.287 0.042 0.000 0.958 70 K CB 1.050 33.557 32.500 0.011 0.000 0.978 70 K HN 0.661 nan 8.250 nan 0.000 0.472 71 A N 3.264 126.109 122.820 0.042 0.000 2.566 71 A HA 0.753 5.083 4.320 0.015 0.000 0.292 71 A C -1.144 176.457 177.584 0.028 0.000 1.112 71 A CA -0.837 51.222 52.037 0.037 0.000 0.707 71 A CB 1.149 20.172 19.000 0.039 0.000 1.302 71 A HN 0.669 nan 8.150 nan 0.000 0.409 72 I N 1.079 121.666 120.570 0.027 0.000 2.531 72 I HA 0.594 4.773 4.170 0.015 0.000 0.283 72 I C 0.311 176.447 176.117 0.031 0.000 1.083 72 I CA -0.135 61.181 61.300 0.027 0.000 1.071 72 I CB 1.796 39.811 38.000 0.025 0.000 1.210 72 I HN 0.963 nan 8.210 nan 0.000 0.450 73 G N 3.151 111.972 108.800 0.035 0.000 2.650 73 G HA2 0.430 4.399 3.960 0.015 0.000 0.310 73 G HA3 0.430 4.399 3.960 0.015 0.000 0.310 73 G C -1.163 173.769 174.900 0.053 0.000 1.270 73 G CA -0.398 44.726 45.100 0.040 0.000 0.810 73 G HN 0.238 nan 8.290 nan 0.000 0.493 74 T N 0.586 115.173 114.554 0.056 0.000 2.814 74 T HA 0.482 4.842 4.350 0.015 0.000 0.297 74 T C -0.219 174.526 174.700 0.075 0.000 0.956 74 T CA 0.089 62.235 62.100 0.075 0.000 1.123 74 T CB 1.161 70.069 68.868 0.068 0.000 0.902 74 T HN 0.436 nan 8.240 nan 0.000 0.528 75 V N 5.482 125.459 119.914 0.106 0.000 2.487 75 V HA 0.441 4.570 4.120 0.015 0.000 0.298 75 V C -0.116 176.063 176.094 0.142 0.000 1.028 75 V CA -0.888 61.464 62.300 0.086 0.000 0.860 75 V CB 1.549 33.398 31.823 0.043 0.000 0.991 75 V HN 0.719 nan 8.190 nan 0.000 0.427 76 L N 5.049 126.329 121.223 0.095 0.000 2.322 76 L HA 0.733 5.082 4.340 0.015 0.000 0.279 76 L C -0.697 176.212 176.870 0.065 0.000 1.036 76 L CA -0.833 54.068 54.840 0.102 0.000 0.807 76 L CB 1.862 43.958 42.059 0.061 0.000 1.226 76 L HN 0.326 nan 8.230 nan 0.000 0.433 77 V N 1.649 121.603 119.914 0.068 0.000 2.531 77 V HA 0.917 5.047 4.120 0.015 0.000 0.301 77 V C 0.272 176.341 176.094 -0.041 0.000 1.034 77 V CA -0.235 62.065 62.300 0.001 0.000 0.865 77 V CB 1.350 33.165 31.823 -0.013 0.000 0.995 77 V HN 1.023 nan 8.190 nan 0.000 0.424 78 G N 4.778 113.553 108.800 -0.041 0.000 2.494 78 G HA2 0.512 4.481 3.960 0.015 0.000 0.308 78 G HA3 0.512 4.481 3.960 0.015 0.000 0.308 78 G C -3.093 171.787 174.900 -0.033 0.000 1.263 78 G CA -0.492 44.581 45.100 -0.046 0.000 0.840 78 G HN 0.411 nan 8.290 nan 0.000 0.479 79 P HA 0.210 nan 4.420 nan 0.000 0.220 79 P C -0.021 177.270 177.300 -0.015 0.000 1.806 79 P CA 0.300 63.390 63.100 -0.017 0.000 0.976 79 P CB 0.089 31.783 31.700 -0.010 0.000 1.952 80 T N 1.508 116.051 114.554 -0.018 0.000 2.909 80 T HA 0.333 4.692 4.350 0.015 0.000 0.286 80 T C -1.355 173.334 174.700 -0.018 0.000 1.002 80 T CA -1.900 60.188 62.100 -0.019 0.000 1.074 80 T CB 0.758 69.614 68.868 -0.020 0.000 0.984 80 T HN -0.038 nan 8.240 nan 0.000 0.495 81 P HA 0.046 nan 4.420 nan 0.000 0.217 81 P C -0.038 177.252 177.300 -0.017 0.000 1.150 81 P CA 0.699 63.789 63.100 -0.017 0.000 0.832 81 P CB 0.004 31.693 31.700 -0.018 0.000 0.787 82 V N -5.566 114.337 119.914 -0.018 0.000 3.159 82 V HA 0.509 4.638 4.120 0.015 0.000 0.308 82 V C -0.916 175.167 176.094 -0.019 0.000 1.190 82 V CA -1.424 60.866 62.300 -0.018 0.000 1.037 82 V CB 1.761 33.574 31.823 -0.017 0.000 1.060 82 V HN -0.263 nan 8.190 nan 0.000 0.437 83 N N 1.743 120.432 118.700 -0.018 0.000 2.475 83 N HA 0.494 5.243 4.740 0.015 0.000 0.267 83 N C -0.743 174.757 175.510 -0.018 0.000 1.169 83 N CA 0.256 53.294 53.050 -0.019 0.000 0.947 83 N CB 0.903 39.378 38.487 -0.019 0.000 1.061 83 N HN 0.708 nan 8.380 nan 0.000 0.466 84 I N 3.080 123.640 120.570 -0.017 0.000 2.406 84 I HA 0.294 4.473 4.170 0.015 0.000 0.290 84 I C -0.301 175.807 176.117 -0.014 0.000 0.999 84 I CA -0.775 60.514 61.300 -0.017 0.000 1.124 84 I CB 1.692 39.680 38.000 -0.020 0.000 1.289 84 I HN 0.145 nan 8.210 nan 0.000 0.441 85 I N 5.557 126.118 120.570 -0.015 0.000 2.306 85 I HA 0.366 4.545 4.170 0.015 0.000 0.288 85 I C 0.809 176.918 176.117 -0.014 0.000 1.036 85 I CA -0.030 61.263 61.300 -0.012 0.000 1.221 85 I CB 0.566 38.557 38.000 -0.014 0.000 1.385 85 I HN 0.607 nan 8.210 nan 0.000 0.472 86 G N 5.555 114.349 108.800 -0.009 0.000 2.537 86 G HA2 0.380 4.349 3.960 0.015 0.000 0.297 86 G HA3 0.380 4.349 3.960 0.015 0.000 0.297 86 G C 0.922 175.817 174.900 -0.008 0.000 1.310 86 G CA -0.520 44.574 45.100 -0.010 0.000 1.027 86 G HN 0.554 nan 8.290 nan 0.000 0.505 87 R N 0.148 120.643 120.500 -0.007 0.000 2.117 87 R HA -0.163 4.186 4.340 0.015 0.000 0.243 87 R C 2.462 178.762 176.300 0.001 0.000 1.143 87 R CA 1.613 57.710 56.100 -0.005 0.000 0.968 87 R CB -0.236 30.061 30.300 -0.003 0.000 0.863 87 R HN 0.727 nan 8.270 nan 0.000 0.444 88 N N 1.203 119.906 118.700 0.005 0.000 2.205 88 N HA -0.206 4.543 4.740 0.015 0.000 0.186 88 N C 1.550 177.067 175.510 0.011 0.000 1.015 88 N CA 1.545 54.601 53.050 0.011 0.000 0.862 88 N CB -0.270 38.227 38.487 0.017 0.000 0.986 88 N HN 0.311 nan 8.380 nan 0.000 0.429 89 L N -0.208 121.019 121.223 0.008 0.000 2.408 89 L HA 0.215 4.564 4.340 0.015 0.000 0.215 89 L C 2.433 179.302 176.870 -0.001 0.000 1.081 89 L CA -0.014 54.831 54.840 0.008 0.000 0.840 89 L CB -0.110 41.954 42.059 0.009 0.000 1.002 89 L HN 0.001 nan 8.230 nan 0.000 0.468 90 L N 0.180 121.398 121.223 -0.009 0.000 2.083 90 L HA -0.189 4.160 4.340 0.015 0.000 0.209 90 L C 2.822 179.682 176.870 -0.016 0.000 1.083 90 L CA 1.965 56.793 54.840 -0.021 0.000 0.752 90 L CB -0.951 41.095 42.059 -0.021 0.000 0.899 90 L HN 0.445 nan 8.230 nan 0.000 0.433 91 T N -3.633 110.918 114.554 -0.005 0.000 2.821 91 T HA -0.228 4.132 4.350 0.015 0.000 0.267 91 T C 1.797 176.501 174.700 0.006 0.000 1.046 91 T CA 0.946 63.046 62.100 0.000 0.000 1.139 91 T CB -0.239 68.632 68.868 0.005 0.000 0.871 91 T HN 0.340 nan 8.240 nan 0.000 0.454 92 Q N 0.800 120.606 119.800 0.011 0.000 2.167 92 Q HA 0.050 4.399 4.340 0.015 0.000 0.202 92 Q C 2.306 178.326 176.000 0.034 0.000 0.970 92 Q CA 1.441 57.258 55.803 0.022 0.000 0.855 92 Q CB -0.344 28.409 28.738 0.026 0.000 0.911 92 Q HN 0.867 nan 8.270 nan 0.000 0.438 93 I N -4.171 116.409 120.570 0.017 0.000 3.793 93 I HA 0.322 4.501 4.170 0.015 0.000 0.315 93 I C 0.820 176.930 176.117 -0.012 0.000 1.275 93 I CA 0.559 61.870 61.300 0.019 0.000 1.214 93 I CB -0.070 37.889 38.000 -0.069 0.000 1.018 93 I HN 0.133 nan 8.210 nan 0.000 0.439 94 G N 1.540 110.338 108.800 -0.003 0.000 2.182 94 G HA2 -0.301 3.669 3.960 0.015 0.000 0.248 94 G HA3 -0.301 3.669 3.960 0.015 0.000 0.248 94 G C 0.166 175.049 174.900 -0.029 0.000 1.042 94 G CA 0.091 45.188 45.100 -0.004 0.000 0.775 94 G HN 0.610 nan 8.290 nan 0.000 0.501 95 C N 1.791 121.065 119.300 -0.043 0.000 2.527 95 C HA 0.872 5.341 4.460 0.015 0.000 0.396 95 C C 1.093 176.070 174.990 -0.023 0.000 1.289 95 C CA 0.797 59.787 59.018 -0.046 0.000 2.047 95 C CB -0.044 27.660 27.740 -0.060 0.000 2.568 95 C HN 1.145 nan 8.230 nan 0.000 0.573 96 T N 4.338 118.883 114.554 -0.015 0.000 2.883 96 T HA 0.597 4.957 4.350 0.015 0.000 0.296 96 T C -0.903 173.804 174.700 0.011 0.000 1.117 96 T CA -0.810 61.289 62.100 -0.002 0.000 1.006 96 T CB 0.949 69.815 68.868 -0.003 0.000 1.191 96 T HN 0.626 nan 8.240 nan 0.000 0.508 97 L N 1.874 123.117 121.223 0.034 0.000 2.307 97 L HA 0.580 4.929 4.340 0.015 0.000 0.282 97 L C -0.033 176.898 176.870 0.102 0.000 1.051 97 L CA -0.843 54.042 54.840 0.076 0.000 0.804 97 L CB 1.026 43.149 42.059 0.108 0.000 1.197 97 L HN 0.692 nan 8.230 nan 0.000 0.431 98 N N 3.729 122.513 118.700 0.139 0.000 2.287 98 N HA 0.661 5.410 4.740 0.015 0.000 0.289 98 N C -1.268 174.380 175.510 0.229 0.000 1.066 98 N CA -0.339 52.766 53.050 0.090 0.000 0.841 98 N CB 2.925 41.427 38.487 0.024 0.000 1.599 98 N HN 0.425 nan 8.380 nan 0.000 0.476 99 F N 0.000 119.939 119.950 -0.019 0.000 2.286 99 F HA 0.000 4.536 4.527 0.016 0.000 0.279 99 F CA 0.000 57.990 58.000 -0.017 0.000 1.383 99 F CB 0.000 38.983 39.000 -0.029 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574