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 3d20_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFVKVRQYD 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 0.000 177.313 177.300 0.022 0.000 1.155 1 P CA 0.000 63.123 63.100 0.039 0.000 0.800 1 P CB 0.000 31.725 31.700 0.042 0.000 0.726 2 Q N 0.715 120.529 119.800 0.023 0.000 2.333 2 Q HA 0.657 5.003 4.340 0.010 0.000 0.265 2 Q C -1.150 174.863 176.000 0.022 0.000 0.989 2 Q CA -0.588 55.225 55.803 0.017 0.000 0.842 2 Q CB 0.924 29.675 28.738 0.020 0.000 1.262 2 Q HN 0.358 nan 8.270 nan 0.000 0.451 3 I N 4.002 124.579 120.570 0.012 0.000 2.355 3 I HA 0.258 4.434 4.170 0.010 0.000 0.288 3 I C 0.558 176.674 176.117 -0.001 0.000 0.999 3 I CA -0.618 60.691 61.300 0.016 0.000 1.163 3 I CB 1.754 39.759 38.000 0.009 0.000 1.316 3 I HN 0.683 nan 8.210 nan 0.000 0.454 4 T N 3.564 118.126 114.554 0.014 0.000 2.754 4 T HA 0.406 4.762 4.350 0.010 0.000 0.286 4 T C 0.485 175.141 174.700 -0.073 0.000 0.997 4 T CA -0.419 61.649 62.100 -0.053 0.000 0.982 4 T CB 1.053 69.932 68.868 0.018 0.000 1.027 4 T HN 0.492 nan 8.240 nan 0.000 0.529 5 L N -0.514 120.574 121.223 -0.225 0.000 3.122 5 L HA 0.329 4.675 4.340 0.010 0.000 0.274 5 L C 1.216 178.017 176.870 -0.115 0.000 1.222 5 L CA -0.553 54.192 54.840 -0.158 0.000 1.028 5 L CB -0.117 41.831 42.059 -0.185 0.000 1.386 5 L HN 0.775 nan 8.230 nan 0.000 0.578 6 W N 1.903 123.199 121.300 -0.007 0.000 2.374 6 W HA -0.121 4.545 4.660 0.010 0.000 0.288 6 W C 1.334 177.849 176.519 -0.008 0.000 1.218 6 W CA 0.487 57.827 57.345 -0.008 0.000 1.245 6 W CB 0.181 29.638 29.460 -0.005 0.000 1.126 6 W HN 0.116 nan 8.180 nan 0.000 0.545 7 K N -0.116 120.411 120.400 0.212 0.000 2.395 7 K HA 0.539 4.865 4.320 0.010 0.000 0.245 7 K C -0.335 176.305 176.600 0.066 0.000 1.017 7 K CA -1.057 55.300 56.287 0.117 0.000 0.852 7 K CB 0.919 33.478 32.500 0.099 0.000 1.311 7 K HN -0.257 nan 8.250 nan 0.000 0.452 8 R N 1.287 121.813 120.500 0.042 0.000 2.538 8 R HA 0.057 4.403 4.340 0.010 0.000 0.282 8 R C -1.937 174.376 176.300 0.021 0.000 1.009 8 R CA -1.109 55.005 56.100 0.022 0.000 1.063 8 R CB -0.205 30.104 30.300 0.015 0.000 0.945 8 R HN 0.466 nan 8.270 nan 0.000 0.414 9 P HA 0.096 nan 4.420 nan 0.000 0.247 9 P C -0.703 176.602 177.300 0.008 0.000 1.756 9 P CA 0.114 63.220 63.100 0.010 0.000 1.117 9 P CB 0.224 31.923 31.700 -0.002 0.000 1.869 10 L N 3.461 124.692 121.223 0.013 0.000 2.312 10 L HA 0.524 4.870 4.340 0.010 0.000 0.281 10 L C 0.879 177.757 176.870 0.013 0.000 1.070 10 L CA -0.797 54.049 54.840 0.011 0.000 0.805 10 L CB 1.585 43.651 42.059 0.011 0.000 1.174 10 L HN 0.141 nan 8.230 nan 0.000 0.434 11 V N -0.816 119.105 119.914 0.011 0.000 3.160 11 V HA 0.601 4.727 4.120 0.010 0.000 0.310 11 V C -0.142 175.959 176.094 0.013 0.000 1.181 11 V CA -0.692 61.617 62.300 0.015 0.000 1.047 11 V CB 1.904 33.738 31.823 0.019 0.000 1.068 11 V HN 0.637 nan 8.190 nan 0.000 0.441 12 T N 3.919 118.483 114.554 0.016 0.000 2.817 12 T HA 0.679 5.035 4.350 0.010 0.000 0.293 12 T C 0.000 174.709 174.700 0.015 0.000 0.964 12 T CA 0.135 62.242 62.100 0.012 0.000 1.085 12 T CB 0.497 69.372 68.868 0.011 0.000 0.921 12 T HN 0.956 nan 8.240 nan 0.000 0.502 13 I N -0.377 120.198 120.570 0.008 0.000 2.846 13 I HA 0.758 4.934 4.170 0.010 0.000 0.307 13 I C -0.652 175.466 176.117 0.002 0.000 1.053 13 I CA -1.286 60.019 61.300 0.008 0.000 1.050 13 I CB 2.205 40.207 38.000 0.004 0.000 1.239 13 I HN 0.347 nan 8.210 nan 0.000 0.439 14 K N 5.141 125.542 120.400 0.002 0.000 2.358 14 K HA 0.699 5.025 4.320 0.010 0.000 0.260 14 K C -1.740 174.854 176.600 -0.010 0.000 0.956 14 K CA -0.692 55.592 56.287 -0.005 0.000 0.834 14 K CB 1.980 34.478 32.500 -0.003 0.000 1.102 14 K HN 0.816 nan 8.250 nan 0.000 0.431 15 I N 2.519 123.077 120.570 -0.020 0.000 2.644 15 I HA 0.332 4.508 4.170 0.010 0.000 0.291 15 I C 0.306 176.396 176.117 -0.044 0.000 1.180 15 I CA 0.031 61.312 61.300 -0.031 0.000 1.040 15 I CB 1.796 39.774 38.000 -0.037 0.000 1.255 15 I HN 0.864 nan 8.210 nan 0.000 0.422 16 G N 4.588 113.357 108.800 -0.051 0.000 2.258 16 G HA2 -0.143 3.823 3.960 0.010 0.000 0.274 16 G HA3 -0.143 3.823 3.960 0.010 0.000 0.274 16 G C 1.059 175.935 174.900 -0.041 0.000 1.021 16 G CA 0.598 45.663 45.100 -0.059 0.000 0.798 16 G HN 2.139 nan 8.290 nan 0.000 0.507 17 G N -2.174 106.608 108.800 -0.029 0.000 2.179 17 G HA2 -0.233 3.733 3.960 0.010 0.000 0.260 17 G HA3 -0.233 3.733 3.960 0.010 0.000 0.260 17 G C 0.159 175.047 174.900 -0.021 0.000 0.977 17 G CA 1.099 46.187 45.100 -0.021 0.000 0.641 17 G HN 1.211 nan 8.290 nan 0.000 0.533 18 Q N -0.519 119.266 119.800 -0.025 0.000 2.342 18 Q HA 0.701 5.047 4.340 0.010 0.000 0.267 18 Q C 0.013 176.003 176.000 -0.018 0.000 1.038 18 Q CA -0.836 54.954 55.803 -0.022 0.000 0.832 18 Q CB 2.020 30.741 28.738 -0.029 0.000 1.323 18 Q HN 0.314 nan 8.270 nan 0.000 0.448 19 L N 2.335 123.550 121.223 -0.014 0.000 2.305 19 L HA 0.469 4.815 4.340 0.010 0.000 0.281 19 L C -0.107 176.757 176.870 -0.011 0.000 1.085 19 L CA -0.074 54.760 54.840 -0.010 0.000 0.813 19 L CB 0.533 42.588 42.059 -0.006 0.000 1.157 19 L HN 0.421 nan 8.230 nan 0.000 0.436 20 K N 2.299 122.694 120.400 -0.009 0.000 2.482 20 K HA 0.475 4.801 4.320 0.010 0.000 0.257 20 K C -1.237 175.360 176.600 -0.005 0.000 0.969 20 K CA -0.930 55.351 56.287 -0.009 0.000 0.842 20 K CB 2.578 35.069 32.500 -0.014 0.000 1.359 20 K HN 0.460 nan 8.250 nan 0.000 0.441 21 E N 0.681 120.879 120.200 -0.004 0.000 2.216 21 E HA 0.552 4.908 4.350 0.010 0.000 0.279 21 E C -1.097 175.502 176.600 -0.002 0.000 0.997 21 E CA -0.650 55.750 56.400 -0.001 0.000 0.817 21 E CB 1.730 31.430 29.700 0.000 0.000 1.096 21 E HN 0.547 nan 8.360 nan 0.000 0.393 22 A N 2.477 125.297 122.820 -0.000 0.000 2.556 22 A HA 0.539 4.865 4.320 0.010 0.000 0.294 22 A C -1.673 175.910 177.584 -0.001 0.000 1.091 22 A CA -0.759 51.277 52.037 -0.002 0.000 0.704 22 A CB 1.127 20.125 19.000 -0.003 0.000 1.300 22 A HN 0.491 nan 8.150 nan 0.000 0.406 23 L N 1.468 122.689 121.223 -0.003 0.000 2.276 23 L HA 0.523 4.869 4.340 0.010 0.000 0.286 23 L C -0.672 176.194 176.870 -0.007 0.000 1.061 23 L CA -0.191 54.647 54.840 -0.004 0.000 0.807 23 L CB 0.557 42.612 42.059 -0.006 0.000 1.177 23 L HN 0.569 nan 8.230 nan 0.000 0.429 24 L N 5.190 126.408 121.223 -0.007 0.000 2.407 24 L HA 0.246 4.592 4.340 0.010 0.000 0.282 24 L C -0.401 176.461 176.870 -0.014 0.000 1.110 24 L CA 0.025 54.858 54.840 -0.012 0.000 0.863 24 L CB 0.128 42.178 42.059 -0.014 0.000 1.207 24 L HN 0.596 nan 8.230 nan 0.000 0.454 25 D N 1.978 122.370 120.400 -0.014 0.000 2.446 25 D HA 0.102 4.748 4.640 0.010 0.000 0.251 25 D C 1.218 177.509 176.300 -0.015 0.000 1.137 25 D CA -0.376 53.615 54.000 -0.016 0.000 0.890 25 D CB 1.429 42.220 40.800 -0.016 0.000 1.071 25 D HN 0.568 nan 8.370 nan 0.000 0.528 26 T N -0.300 114.245 114.554 -0.015 0.000 3.007 26 T HA -0.003 4.353 4.350 0.010 0.000 0.270 26 T C 1.718 176.411 174.700 -0.012 0.000 1.107 26 T CA 0.763 62.856 62.100 -0.011 0.000 1.118 26 T CB 0.040 68.904 68.868 -0.007 0.000 0.889 26 T HN 0.292 nan 8.240 nan 0.000 0.506 27 G N 0.670 109.460 108.800 -0.017 0.000 2.920 27 G HA2 0.483 4.449 3.960 0.010 0.000 0.208 27 G HA3 0.483 4.449 3.960 0.010 0.000 0.208 27 G C 0.452 175.339 174.900 -0.021 0.000 1.159 27 G CA 0.038 45.126 45.100 -0.019 0.000 0.784 27 G HN 0.823 nan 8.290 nan 0.000 0.535 28 A N 0.465 123.274 122.820 -0.018 0.000 2.260 28 A HA 0.527 4.853 4.320 0.010 0.000 0.314 28 A C 0.714 178.292 177.584 -0.010 0.000 1.257 28 A CA -0.487 51.539 52.037 -0.018 0.000 0.871 28 A CB 0.845 19.835 19.000 -0.017 0.000 1.166 28 A HN 0.047 nan 8.150 nan 0.000 0.522 29 D N 0.975 121.370 120.400 -0.008 0.000 2.117 29 D HA -0.047 4.599 4.640 0.010 0.000 0.197 29 D C 0.070 176.374 176.300 0.006 0.000 0.987 29 D CA 1.630 55.630 54.000 0.001 0.000 0.829 29 D CB 0.286 41.089 40.800 0.005 0.000 0.961 29 D HN 0.624 nan 8.370 nan 0.000 0.460 30 D N -1.061 119.343 120.400 0.006 0.000 2.566 30 D HA 0.226 4.872 4.640 0.010 0.000 0.254 30 D C -0.544 175.762 176.300 0.010 0.000 1.090 30 D CA -0.393 53.615 54.000 0.014 0.000 1.034 30 D CB 1.729 42.543 40.800 0.024 0.000 1.434 30 D HN -0.272 nan 8.370 nan 0.000 0.509 31 T N 0.527 115.091 114.554 0.016 0.000 2.794 31 T HA 0.383 4.739 4.350 0.010 0.000 0.296 31 T C -0.331 174.380 174.700 0.018 0.000 0.949 31 T CA -0.275 61.833 62.100 0.014 0.000 1.101 31 T CB 0.784 69.662 68.868 0.016 0.000 0.905 31 T HN 0.115 nan 8.240 nan 0.000 0.516 32 V N 6.764 126.684 119.914 0.009 0.000 2.577 32 V HA 0.724 4.850 4.120 0.010 0.000 0.303 32 V C -0.792 175.303 176.094 0.001 0.000 1.042 32 V CA -1.006 61.300 62.300 0.010 0.000 0.872 32 V CB 1.037 32.864 31.823 0.006 0.000 0.998 32 V HN 0.839 nan 8.190 nan 0.000 0.423 33 I N 2.549 123.119 120.570 -0.001 0.000 2.603 33 I HA 0.693 4.869 4.170 0.010 0.000 0.300 33 I C 0.109 176.215 176.117 -0.017 0.000 1.017 33 I CA -0.750 60.542 61.300 -0.013 0.000 1.098 33 I CB 2.006 39.992 38.000 -0.023 0.000 1.279 33 I HN 0.551 nan 8.210 nan 0.000 0.437 34 E N 2.953 123.141 120.200 -0.021 0.000 2.425 34 E HA 0.036 4.392 4.350 0.010 0.000 0.258 34 E C -0.401 176.179 176.600 -0.033 0.000 1.151 34 E CA -0.337 56.049 56.400 -0.023 0.000 0.958 34 E CB 0.436 30.123 29.700 -0.021 0.000 0.968 34 E HN 0.499 nan 8.360 nan 0.000 0.451 35 E N 1.583 121.762 120.200 -0.034 0.000 2.558 35 E HA -0.035 4.321 4.350 0.010 0.000 0.255 35 E C 0.043 176.611 176.600 -0.054 0.000 0.968 35 E CA 0.928 57.301 56.400 -0.046 0.000 0.939 35 E CB 0.150 29.826 29.700 -0.041 0.000 0.921 35 E HN 0.389 nan 8.360 nan 0.000 0.477 36 M N -0.720 118.836 119.600 -0.074 0.000 2.732 36 M HA 0.391 4.877 4.480 0.010 0.000 0.272 36 M C -0.949 175.278 176.300 -0.121 0.000 1.203 36 M CA -0.845 54.403 55.300 -0.087 0.000 0.841 36 M CB 1.736 34.282 32.600 -0.090 0.000 1.685 36 M HN -0.025 nan 8.290 nan 0.000 0.492 37 S N 1.569 117.202 115.700 -0.112 0.000 2.562 37 S HA 0.800 5.276 4.470 0.010 0.000 0.275 37 S C -0.710 173.761 174.600 -0.215 0.000 1.281 37 S CA -0.645 57.479 58.200 -0.128 0.000 1.045 37 S CB 0.608 63.771 63.200 -0.062 0.000 0.962 37 S HN 0.499 nan 8.310 nan 0.000 0.503 38 L N 3.720 124.735 121.223 -0.348 0.000 2.388 38 L HA 0.559 4.905 4.340 0.010 0.000 0.264 38 L C -2.211 174.558 176.870 -0.168 0.000 0.998 38 L CA -2.151 52.445 54.840 -0.407 0.000 0.817 38 L CB 2.098 43.615 42.059 -0.904 0.000 1.338 38 L HN 0.430 nan 8.230 nan 0.000 0.414 39 P HA 0.454 nan 4.420 nan 0.000 0.276 39 P C 0.050 177.470 177.300 0.199 0.000 1.252 39 P CA 0.187 63.335 63.100 0.080 0.000 0.802 39 P CB 1.144 32.870 31.700 0.044 0.000 1.035 40 G N 0.540 109.469 108.800 0.215 0.000 2.660 40 G HA2 -0.148 3.818 3.960 0.010 0.000 0.215 40 G HA3 -0.148 3.818 3.960 0.010 0.000 0.215 40 G C -0.629 174.441 174.900 0.283 0.000 1.345 40 G CA -0.801 44.427 45.100 0.214 0.000 0.877 40 G HN 0.697 nan 8.290 nan 0.000 0.549 41 R N -0.073 120.529 120.500 0.170 0.000 2.615 41 R HA 0.513 4.859 4.340 0.010 0.000 0.270 41 R C 0.263 176.601 176.300 0.063 0.000 1.081 41 R CA 0.607 56.741 56.100 0.056 0.000 1.154 41 R CB 0.823 31.108 30.300 -0.026 0.000 1.063 41 R HN 0.821 nan 8.270 nan 0.000 0.519 42 W N 0.477 121.640 121.300 -0.230 0.000 3.075 42 W HA 0.500 5.167 4.660 0.013 0.000 0.334 42 W C -1.548 174.826 176.519 -0.243 0.000 1.243 42 W CA -1.033 56.056 57.345 -0.426 0.000 1.170 42 W CB 0.835 29.708 29.460 -0.978 0.000 1.452 42 W HN 0.519 nan 8.180 nan 0.000 0.572 43 K N 1.176 121.614 120.400 0.063 0.000 2.508 43 K HA 0.627 4.953 4.320 0.010 0.000 0.260 43 K C -2.970 173.788 176.600 0.263 0.000 0.949 43 K CA -1.797 54.480 56.287 -0.017 0.000 0.834 43 K CB 2.769 35.223 32.500 -0.076 0.000 1.365 43 K HN 0.033 nan 8.250 nan 0.000 0.437 44 P HA 0.185 nan 4.420 nan 0.000 0.277 44 P C -1.360 176.014 177.300 0.124 0.000 1.240 44 P CA -0.300 62.943 63.100 0.238 0.000 0.798 44 P CB 1.122 32.951 31.700 0.216 0.000 0.979 45 K N 1.753 122.220 120.400 0.111 0.000 2.532 45 K HA 0.509 4.835 4.320 0.010 0.000 0.265 45 K C -1.032 175.629 176.600 0.101 0.000 0.948 45 K CA -0.745 55.597 56.287 0.091 0.000 0.842 45 K CB 1.581 34.133 32.500 0.087 0.000 1.392 45 K HN 0.346 nan 8.250 nan 0.000 0.436 46 M N 5.307 124.979 119.600 0.120 0.000 2.294 46 M HA 0.430 4.916 4.480 0.010 0.000 0.335 46 M C -0.193 176.283 176.300 0.294 0.000 1.079 46 M CA -0.786 54.633 55.300 0.199 0.000 0.982 46 M CB 0.805 33.497 32.600 0.153 0.000 1.651 46 M HN 0.574 nan 8.290 nan 0.000 0.437 47 I N -0.513 120.209 120.570 0.254 0.000 2.646 47 I HA 1.041 5.217 4.170 0.010 0.000 0.299 47 I C -0.213 175.765 176.117 -0.232 0.000 1.036 47 I CA -0.744 60.610 61.300 0.091 0.000 1.074 47 I CB 2.386 40.395 38.000 0.015 0.000 1.258 47 I HN 0.658 nan 8.210 nan 0.000 0.430 48 G N 2.022 110.384 108.800 -0.730 0.000 2.563 48 G HA2 0.816 4.782 3.960 0.010 0.000 0.302 48 G HA3 0.816 4.782 3.960 0.010 0.000 0.302 48 G C -0.850 173.682 174.900 -0.612 0.000 1.301 48 G CA -0.541 43.764 45.100 -1.325 0.000 0.965 48 G HN 1.128 nan 8.290 nan 0.000 0.480 49 G N -0.855 107.687 108.800 -0.431 0.000 2.772 49 G HA2 0.397 4.363 3.960 0.010 0.000 0.284 49 G HA3 0.397 4.363 3.960 0.010 0.000 0.284 49 G C 0.837 175.645 174.900 -0.153 0.000 1.217 49 G CA -0.406 44.559 45.100 -0.225 0.000 0.831 49 G HN 0.535 nan 8.290 nan 0.000 0.523 50 I N 0.887 121.400 120.570 -0.095 0.000 2.091 50 I HA -0.107 4.069 4.170 0.010 0.000 0.239 50 I C 2.312 178.398 176.117 -0.050 0.000 1.061 50 I CA 1.976 63.240 61.300 -0.060 0.000 1.317 50 I CB -0.104 37.871 38.000 -0.042 0.000 1.031 50 I HN 0.461 nan 8.210 nan 0.000 0.401 51 G N 0.162 108.936 108.800 -0.043 0.000 3.949 51 G HA2 0.493 4.459 3.960 0.010 0.000 0.295 51 G HA3 0.493 4.459 3.960 0.010 0.000 0.295 51 G C 0.375 175.273 174.900 -0.003 0.000 1.286 51 G CA 0.374 45.465 45.100 -0.015 0.000 1.171 51 G HN 0.698 nan 8.290 nan 0.000 0.586 52 G N -0.222 108.562 108.800 -0.027 0.000 2.472 52 G HA2 -0.038 3.928 3.960 0.010 0.000 0.205 52 G HA3 -0.038 3.928 3.960 0.010 0.000 0.205 52 G C -0.661 174.190 174.900 -0.082 0.000 1.270 52 G CA -1.016 44.105 45.100 0.035 0.000 0.974 52 G HN 0.283 nan 8.290 nan 0.000 0.542 53 F N 0.364 120.317 119.950 0.005 0.000 2.432 53 F HA 0.690 5.221 4.527 0.008 0.000 0.329 53 F C 1.014 176.818 175.800 0.007 0.000 1.076 53 F CA 0.015 58.019 58.000 0.007 0.000 1.018 53 F CB 2.042 41.046 39.000 0.008 0.000 1.201 53 F HN 0.738 nan 8.300 nan 0.000 0.489 54 V N -0.317 119.697 119.914 0.166 0.000 2.962 54 V HA 0.574 4.700 4.120 0.010 0.000 0.313 54 V C -0.886 175.277 176.094 0.115 0.000 1.099 54 V CA -1.293 61.071 62.300 0.106 0.000 0.971 54 V CB 1.755 33.606 31.823 0.046 0.000 1.028 54 V HN 0.739 nan 8.190 nan 0.000 0.430 55 K N 2.190 122.640 120.400 0.083 0.000 2.234 55 K HA 0.715 5.041 4.320 0.010 0.000 0.282 55 K C -0.548 176.080 176.600 0.046 0.000 1.039 55 K CA -0.357 55.973 56.287 0.072 0.000 0.928 55 K CB 1.511 34.046 32.500 0.060 0.000 1.039 55 K HN 1.088 nan 8.250 nan 0.000 0.470 56 V N 0.799 120.743 119.914 0.050 0.000 3.141 56 V HA 0.620 4.746 4.120 0.010 0.000 0.312 56 V C -0.910 175.195 176.094 0.017 0.000 1.157 56 V CA -1.275 61.039 62.300 0.025 0.000 1.041 56 V CB 1.780 33.627 31.823 0.040 0.000 1.071 56 V HN 0.758 nan 8.190 nan 0.000 0.441 57 R N 1.399 121.873 120.500 -0.043 0.000 2.346 57 R HA 0.481 4.827 4.340 0.010 0.000 0.311 57 R C -0.605 175.700 176.300 0.008 0.000 0.983 57 R CA -0.431 55.611 56.100 -0.097 0.000 0.880 57 R CB 1.651 31.640 30.300 -0.518 0.000 1.100 57 R HN 0.881 nan 8.270 nan 0.000 0.453 58 Q N 3.434 123.260 119.800 0.043 0.000 2.331 58 Q HA 0.198 4.544 4.340 0.010 0.000 0.257 58 Q C -1.471 174.531 176.000 0.003 0.000 0.957 58 Q CA -0.448 55.398 55.803 0.071 0.000 0.923 58 Q CB 0.701 29.486 28.738 0.078 0.000 1.212 58 Q HN 0.514 nan 8.270 nan 0.000 0.443 59 Y N 2.443 122.817 120.300 0.123 0.000 2.331 59 Y HA 0.317 4.867 4.550 0.001 0.000 0.338 59 Y C -0.125 175.823 175.900 0.079 0.000 0.992 59 Y CA -0.764 57.408 58.100 0.120 0.000 1.121 59 Y CB 1.412 39.924 38.460 0.087 0.000 1.184 59 Y HN 0.572 nan 8.280 nan 0.000 0.469 60 D N 2.172 122.693 120.400 0.201 0.000 2.268 60 D HA 0.238 4.884 4.640 0.010 0.000 0.249 60 D C -0.386 175.984 176.300 0.116 0.000 1.008 60 D CA -0.446 53.630 54.000 0.127 0.000 0.939 60 D CB 1.429 42.279 40.800 0.083 0.000 1.170 60 D HN 0.480 nan 8.370 nan 0.000 0.468 61 Q N -0.285 119.564 119.800 0.081 0.000 2.460 61 Q HA -0.138 4.208 4.340 0.010 0.000 0.311 61 Q C -0.971 175.067 176.000 0.062 0.000 1.396 61 Q CA 0.539 56.380 55.803 0.063 0.000 0.838 61 Q CB -1.026 27.746 28.738 0.056 0.000 1.140 61 Q HN 0.344 nan 8.270 nan 0.000 0.415 62 I N 0.822 121.428 120.570 0.059 0.000 2.377 62 I HA 0.370 4.546 4.170 0.010 0.000 0.293 62 I C 0.811 176.942 176.117 0.023 0.000 0.987 62 I CA -0.835 60.487 61.300 0.037 0.000 1.185 62 I CB 1.174 39.192 38.000 0.030 0.000 1.341 62 I HN 0.204 nan 8.210 nan 0.000 0.455 63 I N 6.718 127.296 120.570 0.014 0.000 2.395 63 I HA 0.361 4.537 4.170 0.010 0.000 0.289 63 I C 0.109 176.229 176.117 0.006 0.000 1.023 63 I CA -0.099 61.208 61.300 0.012 0.000 1.350 63 I CB 0.880 38.887 38.000 0.011 0.000 1.409 63 I HN 0.304 nan 8.210 nan 0.000 0.507 64 I N 5.296 125.873 120.570 0.011 0.000 2.730 64 I HA 0.341 4.517 4.170 0.010 0.000 0.298 64 I C -0.461 175.667 176.117 0.019 0.000 1.089 64 I CA -0.682 60.623 61.300 0.009 0.000 1.041 64 I CB 2.471 40.475 38.000 0.008 0.000 1.235 64 I HN 0.590 nan 8.210 nan 0.000 0.423 65 E N 5.965 126.176 120.200 0.019 0.000 2.145 65 E HA 0.549 4.905 4.350 0.010 0.000 0.270 65 E C -1.456 175.167 176.600 0.039 0.000 0.906 65 E CA -0.572 55.846 56.400 0.031 0.000 0.761 65 E CB 1.538 31.249 29.700 0.018 0.000 1.116 65 E HN 0.443 nan 8.360 nan 0.000 0.408 66 I N 3.769 124.379 120.570 0.067 0.000 2.382 66 I HA 0.307 4.483 4.170 0.010 0.000 0.285 66 I C 0.378 176.559 176.117 0.108 0.000 1.007 66 I CA -0.439 60.898 61.300 0.062 0.000 1.142 66 I CB 1.689 39.713 38.000 0.040 0.000 1.289 66 I HN 0.787 nan 8.210 nan 0.000 0.453 67 A N 4.840 127.709 122.820 0.082 0.000 2.704 67 A HA -0.106 4.220 4.320 0.010 0.000 0.299 67 A C 1.495 179.162 177.584 0.139 0.000 1.507 67 A CA 1.053 53.152 52.037 0.104 0.000 0.776 67 A CB -1.823 17.246 19.000 0.115 0.000 1.027 67 A HN 1.803 nan 8.150 nan 0.000 0.475 68 G N -2.641 106.202 108.800 0.071 0.000 2.195 68 G HA2 -0.220 3.746 3.960 0.010 0.000 0.246 68 G HA3 -0.220 3.746 3.960 0.010 0.000 0.246 68 G C -0.113 174.743 174.900 -0.072 0.000 0.984 68 G CA 0.893 45.985 45.100 -0.014 0.000 0.633 68 G HN 1.720 nan 8.290 nan 0.000 0.525 69 H N 0.984 120.055 119.070 0.001 0.000 2.504 69 H HA 0.565 5.126 4.556 0.009 0.000 0.322 69 H C 0.334 175.663 175.328 0.002 0.000 1.055 69 H CA -0.456 55.593 56.048 0.002 0.000 1.231 69 H CB 1.029 30.792 29.762 0.002 0.000 1.417 69 H HN 0.188 nan 8.280 nan 0.000 0.472 70 K N 2.098 122.552 120.400 0.089 0.000 2.270 70 K HA 0.699 5.025 4.320 0.010 0.000 0.276 70 K C -0.456 176.181 176.600 0.060 0.000 1.023 70 K CA -0.484 55.837 56.287 0.057 0.000 0.955 70 K CB 1.252 33.769 32.500 0.028 0.000 0.975 70 K HN 0.657 nan 8.250 nan 0.000 0.471 71 A N 2.723 125.568 122.820 0.043 0.000 2.609 71 A HA 0.691 5.017 4.320 0.010 0.000 0.291 71 A C -1.645 175.955 177.584 0.027 0.000 1.096 71 A CA -0.766 51.292 52.037 0.035 0.000 0.684 71 A CB 1.283 20.303 19.000 0.032 0.000 1.282 71 A HN 0.736 nan 8.150 nan 0.000 0.412 72 I N -0.002 120.583 120.570 0.025 0.000 2.647 72 I HA 0.771 4.947 4.170 0.010 0.000 0.295 72 I C 0.117 176.251 176.117 0.028 0.000 1.078 72 I CA 0.233 61.549 61.300 0.026 0.000 1.048 72 I CB 2.188 40.204 38.000 0.026 0.000 1.239 72 I HN 1.313 nan 8.210 nan 0.000 0.421 73 G N 3.489 112.310 108.800 0.034 0.000 2.341 73 G HA2 0.224 4.190 3.960 0.010 0.000 0.299 73 G HA3 0.224 4.190 3.960 0.010 0.000 0.299 73 G C -1.340 173.591 174.900 0.052 0.000 1.274 73 G CA -0.570 44.553 45.100 0.038 0.000 0.853 73 G HN 0.465 nan 8.290 nan 0.000 0.493 74 T N 0.188 114.775 114.554 0.056 0.000 2.907 74 T HA 0.513 4.869 4.350 0.010 0.000 0.298 74 T C -0.159 174.586 174.700 0.076 0.000 1.017 74 T CA 0.058 62.205 62.100 0.077 0.000 1.118 74 T CB 1.303 70.213 68.868 0.070 0.000 0.948 74 T HN 0.624 nan 8.240 nan 0.000 0.531 75 V N 4.762 124.741 119.914 0.109 0.000 2.531 75 V HA 0.417 4.543 4.120 0.010 0.000 0.301 75 V C -0.201 175.982 176.094 0.147 0.000 1.034 75 V CA -0.898 61.459 62.300 0.095 0.000 0.865 75 V CB 1.612 33.468 31.823 0.054 0.000 0.995 75 V HN 0.702 nan 8.190 nan 0.000 0.424 76 L N 4.909 126.194 121.223 0.103 0.000 2.312 76 L HA 0.691 5.037 4.340 0.010 0.000 0.281 76 L C -0.604 176.318 176.870 0.087 0.000 1.070 76 L CA -0.732 54.172 54.840 0.107 0.000 0.805 76 L CB 1.697 43.796 42.059 0.068 0.000 1.174 76 L HN 0.336 nan 8.230 nan 0.000 0.434 77 V N 1.951 121.925 119.914 0.100 0.000 2.487 77 V HA 0.931 5.057 4.120 0.010 0.000 0.298 77 V C 0.316 176.415 176.094 0.009 0.000 1.028 77 V CA -0.210 62.118 62.300 0.048 0.000 0.860 77 V CB 1.343 33.206 31.823 0.067 0.000 0.991 77 V HN 1.032 nan 8.190 nan 0.000 0.427 78 G N 5.213 114.009 108.800 -0.007 0.000 2.341 78 G HA2 0.426 4.392 3.960 0.010 0.000 0.299 78 G HA3 0.426 4.392 3.960 0.010 0.000 0.299 78 G C -3.184 171.709 174.900 -0.012 0.000 1.274 78 G CA -0.460 44.631 45.100 -0.015 0.000 0.853 78 G HN 0.393 nan 8.290 nan 0.000 0.493 79 P HA 0.219 nan 4.420 nan 0.000 0.220 79 P C 0.077 177.373 177.300 -0.007 0.000 1.806 79 P CA 0.217 63.312 63.100 -0.008 0.000 0.976 79 P CB 0.110 31.807 31.700 -0.004 0.000 1.952 80 T N 2.414 116.962 114.554 -0.009 0.000 2.869 80 T HA 0.245 4.601 4.350 0.010 0.000 0.295 80 T C -1.149 173.543 174.700 -0.012 0.000 0.987 80 T CA -1.933 60.160 62.100 -0.012 0.000 1.109 80 T CB 0.649 69.510 68.868 -0.012 0.000 0.932 80 T HN 0.082 nan 8.240 nan 0.000 0.518 81 P HA 0.084 nan 4.420 nan 0.000 0.223 81 P C -0.187 177.106 177.300 -0.010 0.000 1.151 81 P CA 0.448 63.542 63.100 -0.011 0.000 0.787 81 P CB 0.191 31.884 31.700 -0.011 0.000 0.788 82 V N 0.106 120.013 119.914 -0.011 0.000 2.971 82 V HA 0.259 4.385 4.120 0.010 0.000 0.309 82 V C -0.269 175.819 176.094 -0.011 0.000 1.130 82 V CA -1.097 61.197 62.300 -0.010 0.000 0.964 82 V CB 2.076 33.893 31.823 -0.009 0.000 1.029 82 V HN -0.115 nan 8.190 nan 0.000 0.427 83 N N 3.081 121.775 118.700 -0.010 0.000 2.497 83 N HA 0.484 5.230 4.740 0.010 0.000 0.268 83 N C -0.822 174.683 175.510 -0.009 0.000 1.171 83 N CA 0.186 53.230 53.050 -0.010 0.000 0.948 83 N CB 1.279 39.760 38.487 -0.010 0.000 1.069 83 N HN 0.563 nan 8.380 nan 0.000 0.460 84 I N 2.849 123.415 120.570 -0.008 0.000 2.466 84 I HA 0.280 4.456 4.170 0.010 0.000 0.289 84 I C -0.358 175.755 176.117 -0.005 0.000 1.026 84 I CA -0.771 60.525 61.300 -0.008 0.000 1.078 84 I CB 1.860 39.854 38.000 -0.011 0.000 1.249 84 I HN 0.160 nan 8.210 nan 0.000 0.429 85 I N 5.481 126.048 120.570 -0.006 0.000 2.297 85 I HA 0.354 4.530 4.170 0.010 0.000 0.291 85 I C 0.846 176.959 176.117 -0.006 0.000 1.033 85 I CA 0.073 61.371 61.300 -0.004 0.000 1.253 85 I CB 0.428 38.425 38.000 -0.005 0.000 1.396 85 I HN 0.613 nan 8.210 nan 0.000 0.476 86 G N 5.724 114.523 108.800 -0.003 0.000 2.557 86 G HA2 0.393 4.359 3.960 0.010 0.000 0.302 86 G HA3 0.393 4.359 3.960 0.010 0.000 0.302 86 G C 0.889 175.787 174.900 -0.003 0.000 1.311 86 G CA -0.545 44.553 45.100 -0.004 0.000 1.030 86 G HN 0.557 nan 8.290 nan 0.000 0.509 87 R N -0.420 120.078 120.500 -0.003 0.000 2.127 87 R HA -0.160 4.186 4.340 0.010 0.000 0.238 87 R C 2.350 178.650 176.300 0.001 0.000 1.134 87 R CA 1.727 57.826 56.100 -0.003 0.000 0.975 87 R CB -0.377 29.922 30.300 -0.001 0.000 0.865 87 R HN 0.801 nan 8.270 nan 0.000 0.447 88 N N 0.447 119.151 118.700 0.006 0.000 2.272 88 N HA -0.173 4.573 4.740 0.010 0.000 0.185 88 N C 1.508 177.023 175.510 0.009 0.000 1.014 88 N CA 1.125 54.181 53.050 0.010 0.000 0.870 88 N CB -0.129 38.368 38.487 0.017 0.000 0.975 88 N HN 0.209 nan 8.380 nan 0.000 0.433 89 L N -0.495 120.731 121.223 0.006 0.000 2.470 89 L HA 0.222 4.568 4.340 0.010 0.000 0.219 89 L C 2.036 178.902 176.870 -0.008 0.000 1.071 89 L CA -0.035 54.807 54.840 0.004 0.000 0.850 89 L CB -0.109 41.954 42.059 0.007 0.000 1.040 89 L HN 0.151 nan 8.230 nan 0.000 0.475 90 L N 0.243 121.458 121.223 -0.013 0.000 2.079 90 L HA -0.197 4.149 4.340 0.010 0.000 0.210 90 L C 2.835 179.687 176.870 -0.030 0.000 1.081 90 L CA 1.968 56.792 54.840 -0.027 0.000 0.752 90 L CB -1.022 41.023 42.059 -0.024 0.000 0.896 90 L HN 0.452 nan 8.230 nan 0.000 0.433 91 T N -3.566 110.977 114.554 -0.017 0.000 2.788 91 T HA -0.216 4.140 4.350 0.010 0.000 0.268 91 T C 1.835 176.526 174.700 -0.015 0.000 1.044 91 T CA 0.897 62.988 62.100 -0.015 0.000 1.139 91 T CB -0.221 68.643 68.868 -0.006 0.000 0.867 91 T HN 0.244 nan 8.240 nan 0.000 0.454 92 Q N 1.266 121.061 119.800 -0.009 0.000 2.230 92 Q HA 0.156 4.502 4.340 0.010 0.000 0.202 92 Q C 2.393 178.392 176.000 -0.003 0.000 0.963 92 Q CA 1.012 56.816 55.803 0.001 0.000 0.866 92 Q CB -0.400 28.345 28.738 0.011 0.000 0.931 92 Q HN 0.916 nan 8.270 nan 0.000 0.452 93 I N -4.090 116.459 120.570 -0.036 0.000 3.883 93 I HA 0.367 4.543 4.170 0.010 0.000 0.326 93 I C 0.803 176.839 176.117 -0.135 0.000 1.283 93 I CA 0.563 61.804 61.300 -0.097 0.000 1.161 93 I CB -0.077 37.809 38.000 -0.190 0.000 1.012 93 I HN 0.109 nan 8.210 nan 0.000 0.421 94 G N 1.806 110.564 108.800 -0.071 0.000 2.160 94 G HA2 -0.215 3.751 3.960 0.010 0.000 0.244 94 G HA3 -0.215 3.751 3.960 0.010 0.000 0.244 94 G C 0.348 175.207 174.900 -0.069 0.000 1.022 94 G CA 0.036 45.103 45.100 -0.056 0.000 0.741 94 G HN 0.950 nan 8.290 nan 0.000 0.508 95 A N 0.197 122.971 122.820 -0.076 0.000 2.440 95 A HA 0.775 5.101 4.320 0.010 0.000 0.251 95 A C 0.842 178.402 177.584 -0.039 0.000 1.089 95 A CA 1.160 53.158 52.037 -0.066 0.000 0.779 95 A CB 0.420 19.381 19.000 -0.065 0.000 1.022 95 A HN 1.845 nan 8.150 nan 0.000 0.492 96 T N -0.019 114.516 114.554 -0.031 0.000 2.906 96 T HA 0.592 4.948 4.350 0.010 0.000 0.295 96 T C -0.750 173.947 174.700 -0.005 0.000 1.075 96 T CA -0.730 61.358 62.100 -0.019 0.000 1.005 96 T CB 1.145 69.998 68.868 -0.026 0.000 1.136 96 T HN 0.653 nan 8.240 nan 0.000 0.498 97 L N 2.126 123.357 121.223 0.014 0.000 2.275 97 L HA 0.576 4.922 4.340 0.010 0.000 0.288 97 L C -0.629 176.275 176.870 0.057 0.000 1.046 97 L CA -0.327 54.548 54.840 0.058 0.000 0.805 97 L CB 0.724 42.836 42.059 0.088 0.000 1.193 97 L HN 0.724 nan 8.230 nan 0.000 0.426 98 N N 5.213 123.961 118.700 0.079 0.000 2.258 98 N HA 0.666 5.412 4.740 0.010 0.000 0.299 98 N C -1.353 174.241 175.510 0.140 0.000 1.047 98 N CA -0.172 52.884 53.050 0.010 0.000 0.814 98 N CB 2.312 40.792 38.487 -0.011 0.000 1.413 98 N HN 0.518 nan 8.380 nan 0.000 0.478 99 F N 0.000 119.928 119.950 -0.037 0.000 2.286 99 F HA 0.000 4.533 4.527 0.009 0.000 0.279 99 F CA 0.000 57.976 58.000 -0.040 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