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 2q73_1_D DATA FIRST_RESID 13 DATA SEQUENCE FDYAPEQSEH YFFKLIEEVG ELSESIRKGK SGQPTLDELK GSVAEELYDV DATA SEQUENCE LYYVCALANI HGVNLEKTHE LKEVLNKVK 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 13 F HA 0.000 nan 4.527 nan 0.000 0.279 13 F C 0.000 175.812 175.800 0.019 0.000 0.967 13 F CA 0.000 57.994 58.000 -0.011 0.000 1.383 13 F CB 0.000 38.968 39.000 -0.054 0.000 1.145 14 D N 0.697 121.213 120.400 0.193 0.000 2.323 14 D HA -0.027 4.612 4.640 -0.001 0.000 0.218 14 D C 0.306 176.729 176.300 0.204 0.000 0.973 14 D CA 0.739 54.836 54.000 0.161 0.000 0.890 14 D CB -0.187 40.677 40.800 0.107 0.000 1.011 14 D HN 0.310 nan 8.370 nan 0.000 0.499 15 Y N 1.433 121.790 120.300 0.095 0.000 2.452 15 Y HA 0.541 5.091 4.550 -0.001 0.000 0.348 15 Y C 1.355 177.280 175.900 0.042 0.000 0.985 15 Y CA -1.037 57.099 58.100 0.060 0.000 1.214 15 Y CB 0.926 39.421 38.460 0.058 0.000 1.136 15 Y HN 0.053 nan 8.280 nan 0.000 0.523 16 A N 7.424 130.072 122.820 -0.286 0.000 1.892 16 A HA -0.130 4.189 4.320 -0.001 0.000 0.218 16 A C -0.497 176.805 177.584 -0.471 0.000 1.188 16 A CA 1.761 53.601 52.037 -0.328 0.000 0.631 16 A CB -1.657 17.184 19.000 -0.264 0.000 0.822 16 A HN 0.704 nan 8.150 nan 0.000 0.447 17 P HA -0.155 nan 4.420 nan 0.000 0.216 17 P C 1.159 178.264 177.300 -0.324 0.000 1.150 17 P CA 1.521 64.311 63.100 -0.517 0.000 0.837 17 P CB -0.079 31.262 31.700 -0.600 0.000 0.786 18 E N -0.737 119.311 120.200 -0.254 0.000 2.150 18 E HA -0.221 4.128 4.350 -0.001 0.000 0.193 18 E C 2.177 178.648 176.600 -0.215 0.000 0.985 18 E CA 0.704 57.115 56.400 0.019 0.000 0.814 18 E CB -0.246 29.647 29.700 0.322 0.000 0.752 18 E HN 0.351 nan 8.360 nan 0.000 0.466 19 Q N 0.493 120.002 119.800 -0.485 0.000 2.050 19 Q HA -0.181 4.159 4.340 -0.001 0.000 0.202 19 Q C 2.309 177.880 176.000 -0.716 0.000 0.980 19 Q CA 1.711 56.830 55.803 -1.140 0.000 0.840 19 Q CB -0.102 28.186 28.738 -0.751 0.000 0.898 19 Q HN 0.097 nan 8.270 nan 0.000 0.424 20 S N 0.027 115.521 115.700 -0.344 0.000 2.353 20 S HA -0.241 4.229 4.470 -0.001 0.000 0.222 20 S C 1.642 176.206 174.600 -0.060 0.000 1.035 20 S CA 1.808 59.950 58.200 -0.096 0.000 1.025 20 S CB -0.245 62.897 63.200 -0.097 0.000 0.902 20 S HN 0.476 nan 8.310 nan 0.000 0.440 21 E N -0.559 119.564 120.200 -0.128 0.000 2.085 21 E HA -0.219 4.130 4.350 -0.001 0.000 0.194 21 E C 2.002 178.558 176.600 -0.073 0.000 0.994 21 E CA 1.553 57.864 56.400 -0.148 0.000 0.801 21 E CB -0.331 29.314 29.700 -0.091 0.000 0.743 21 E HN 0.796 nan 8.360 nan 0.000 0.453 22 H N -0.352 118.663 119.070 -0.092 0.000 2.290 22 H HA -0.194 4.362 4.556 -0.001 0.000 0.298 22 H C 1.609 176.953 175.328 0.026 0.000 1.087 22 H CA 1.888 57.949 56.048 0.022 0.000 1.291 22 H CB -0.246 29.396 29.762 -0.200 0.000 1.369 22 H HN 0.158 nan 8.280 nan 0.000 0.492 23 Y N -0.911 119.337 120.300 -0.087 0.000 2.274 23 Y HA -0.133 4.416 4.550 -0.002 0.000 0.290 23 Y C 2.425 178.255 175.900 -0.117 0.000 1.145 23 Y CA 1.069 59.114 58.100 -0.091 0.000 1.203 23 Y CB -1.042 37.489 38.460 0.118 0.000 0.984 23 Y HN 0.313 nan 8.280 nan 0.000 0.533 24 F N -0.696 119.218 119.950 -0.060 0.000 2.146 24 F HA -0.166 4.360 4.527 -0.001 0.000 0.298 24 F C 1.912 177.612 175.800 -0.167 0.000 1.096 24 F CA 0.962 58.878 58.000 -0.139 0.000 1.275 24 F CB -0.700 38.167 39.000 -0.221 0.000 1.008 24 F HN -0.081 nan 8.300 nan 0.000 0.480 25 F N 1.044 120.906 119.950 -0.147 0.000 2.095 25 F HA -0.224 4.302 4.527 -0.001 0.000 0.298 25 F C 2.359 177.931 175.800 -0.379 0.000 1.104 25 F CA 1.461 59.313 58.000 -0.246 0.000 1.232 25 F CB -0.998 37.918 39.000 -0.139 0.000 0.987 25 F HN -0.153 nan 8.300 nan 0.000 0.475 26 K N 0.054 120.264 120.400 -0.316 0.000 2.097 26 K HA -0.159 4.160 4.320 -0.001 0.000 0.206 26 K C 2.156 178.390 176.600 -0.611 0.000 1.049 26 K CA 0.910 56.808 56.287 -0.648 0.000 0.933 26 K CB -1.193 30.511 32.500 -1.326 0.000 0.717 26 K HN 0.255 nan 8.250 nan 0.000 0.442 27 L N 1.540 122.478 121.223 -0.475 0.000 1.989 27 L HA -0.172 4.167 4.340 -0.001 0.000 0.211 27 L C 2.019 178.737 176.870 -0.253 0.000 1.071 27 L CA 1.559 56.252 54.840 -0.244 0.000 0.749 27 L CB -0.472 41.475 42.059 -0.186 0.000 0.890 27 L HN 0.017 nan 8.230 nan 0.000 0.431 28 I N -0.210 120.132 120.570 -0.380 0.000 2.264 28 I HA -0.268 3.901 4.170 -0.001 0.000 0.248 28 I C 2.499 178.522 176.117 -0.157 0.000 1.111 28 I CA 1.384 62.511 61.300 -0.287 0.000 1.382 28 I CB -1.483 36.305 38.000 -0.354 0.000 1.060 28 I HN 0.443 nan 8.210 nan 0.000 0.418 29 E N 0.656 120.767 120.200 -0.149 0.000 2.085 29 E HA -0.211 4.138 4.350 -0.001 0.000 0.194 29 E C 2.048 178.610 176.600 -0.063 0.000 0.994 29 E CA 1.142 57.484 56.400 -0.096 0.000 0.801 29 E CB -0.015 29.622 29.700 -0.106 0.000 0.743 29 E HN 0.482 nan 8.360 nan 0.000 0.453 30 E N 0.408 120.571 120.200 -0.061 0.000 2.152 30 E HA -0.112 4.237 4.350 -0.001 0.000 0.192 30 E C 2.337 178.936 176.600 -0.002 0.000 0.983 30 E CA 0.580 56.984 56.400 0.007 0.000 0.818 30 E CB -0.174 29.582 29.700 0.093 0.000 0.758 30 E HN 0.146 nan 8.360 nan 0.000 0.467 31 V N 1.312 121.207 119.914 -0.033 0.000 2.407 31 V HA -0.193 3.926 4.120 -0.001 0.000 0.248 31 V C 2.429 178.509 176.094 -0.023 0.000 1.055 31 V CA 2.011 64.293 62.300 -0.029 0.000 1.049 31 V CB -1.095 30.697 31.823 -0.052 0.000 0.662 31 V HN 0.330 nan 8.190 nan 0.000 0.455 32 G N -0.502 108.279 108.800 -0.031 0.000 2.421 32 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.216 32 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.216 32 G C 1.463 176.358 174.900 -0.009 0.000 1.171 32 G CA 0.834 45.922 45.100 -0.021 0.000 0.775 32 G HN 0.573 nan 8.290 nan 0.000 0.543 33 E N -0.265 119.932 120.200 -0.005 0.000 2.150 33 E HA -0.065 4.284 4.350 -0.001 0.000 0.193 33 E C 2.390 178.997 176.600 0.011 0.000 0.985 33 E CA 0.519 56.923 56.400 0.006 0.000 0.814 33 E CB -0.131 29.578 29.700 0.014 0.000 0.752 33 E HN 0.357 nan 8.360 nan 0.000 0.466 34 L N 0.930 122.160 121.223 0.011 0.000 2.046 34 L HA -0.166 4.174 4.340 -0.001 0.000 0.208 34 L C 2.397 179.271 176.870 0.008 0.000 1.077 34 L CA 1.823 56.671 54.840 0.014 0.000 0.747 34 L CB -0.721 41.346 42.059 0.013 0.000 0.896 34 L HN -0.045 nan 8.230 nan 0.000 0.432 35 S N -0.852 114.849 115.700 0.002 0.000 2.359 35 S HA -0.289 4.180 4.470 -0.001 0.000 0.224 35 S C 2.082 176.684 174.600 0.003 0.000 1.035 35 S CA 1.644 59.844 58.200 0.001 0.000 1.018 35 S CB -0.450 62.749 63.200 -0.003 0.000 0.876 35 S HN 0.664 nan 8.310 nan 0.000 0.448 36 E N 0.058 120.259 120.200 0.003 0.000 2.058 36 E HA -0.119 4.230 4.350 -0.001 0.000 0.194 36 E C 2.050 178.653 176.600 0.006 0.000 0.997 36 E CA 1.509 57.911 56.400 0.003 0.000 0.801 36 E CB -0.268 29.434 29.700 0.003 0.000 0.746 36 E HN 0.557 nan 8.360 nan 0.000 0.450 37 S N 0.350 116.055 115.700 0.008 0.000 2.383 37 S HA -0.098 4.371 4.470 -0.001 0.000 0.227 37 S C 1.943 176.548 174.600 0.009 0.000 1.026 37 S CA 0.961 59.167 58.200 0.010 0.000 0.981 37 S CB -0.142 63.067 63.200 0.015 0.000 0.818 37 S HN 0.298 nan 8.310 nan 0.000 0.472 38 I N 1.092 121.667 120.570 0.008 0.000 2.286 38 I HA -0.127 4.042 4.170 -0.001 0.000 0.245 38 I C 2.686 178.807 176.117 0.006 0.000 1.104 38 I CA 0.937 62.241 61.300 0.007 0.000 1.397 38 I CB -0.297 37.707 38.000 0.007 0.000 1.072 38 I HN 0.200 nan 8.210 nan 0.000 0.417 39 R N 1.818 122.321 120.500 0.005 0.000 2.103 39 R HA -0.205 4.134 4.340 -0.001 0.000 0.242 39 R C 1.878 178.180 176.300 0.004 0.000 1.142 39 R CA 1.710 57.812 56.100 0.004 0.000 0.960 39 R CB -0.056 30.245 30.300 0.003 0.000 0.858 39 R HN 0.271 nan 8.270 nan 0.000 0.439 40 K N -0.941 119.462 120.400 0.004 0.000 2.487 40 K HA 0.088 4.408 4.320 -0.001 0.000 0.192 40 K C 0.613 177.216 176.600 0.004 0.000 1.027 40 K CA 0.536 56.825 56.287 0.004 0.000 1.054 40 K CB 0.525 33.027 32.500 0.004 0.000 0.824 40 K HN 0.515 nan 8.250 nan 0.000 0.510 41 G N 2.538 111.341 108.800 0.005 0.000 2.176 41 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.252 41 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.252 41 G C -0.125 174.779 174.900 0.005 0.000 1.024 41 G CA 0.060 45.163 45.100 0.005 0.000 0.755 41 G HN 0.315 nan 8.290 nan 0.000 0.507 42 K N 1.094 121.497 120.400 0.006 0.000 3.216 42 K HA 0.308 4.628 4.320 -0.001 0.000 0.277 42 K C 0.834 177.438 176.600 0.008 0.000 1.246 42 K CA 0.032 56.323 56.287 0.007 0.000 1.227 42 K CB 0.132 32.637 32.500 0.008 0.000 1.487 42 K HN 0.343 nan 8.250 nan 0.000 0.341 43 S N 0.198 115.902 115.700 0.007 0.000 2.686 43 S HA 0.649 5.118 4.470 -0.001 0.000 0.270 43 S C 0.624 175.227 174.600 0.007 0.000 1.194 43 S CA -0.094 58.110 58.200 0.008 0.000 0.990 43 S CB 1.219 64.423 63.200 0.007 0.000 1.029 43 S HN 0.723 nan 8.310 nan 0.000 0.560 44 G N 0.496 109.300 108.800 0.007 0.000 2.710 44 G HA2 -0.044 3.915 3.960 -0.001 0.000 0.668 44 G HA3 -0.044 3.915 3.960 -0.001 0.000 0.668 44 G C -1.067 173.836 174.900 0.005 0.000 1.320 44 G CA -0.594 44.509 45.100 0.005 0.000 0.860 44 G HN 0.678 nan 8.290 nan 0.000 0.538 45 Q N 1.115 120.916 119.800 0.002 0.000 2.398 45 Q HA 0.611 4.950 4.340 -0.001 0.000 0.251 45 Q C -1.552 174.446 176.000 -0.004 0.000 0.999 45 Q CA -1.539 54.263 55.803 -0.001 0.000 0.874 45 Q CB 1.010 29.747 28.738 -0.002 0.000 1.215 45 Q HN 0.662 nan 8.270 nan 0.000 0.470 46 P HA 0.183 nan 4.420 nan 0.000 0.274 46 P C -0.542 176.750 177.300 -0.013 0.000 1.237 46 P CA -0.352 62.743 63.100 -0.007 0.000 0.793 46 P CB 0.754 32.450 31.700 -0.006 0.000 0.977 47 T N -1.049 113.498 114.554 -0.012 0.000 2.788 47 T HA 0.096 4.445 4.350 -0.001 0.000 0.280 47 T C 1.326 176.015 174.700 -0.018 0.000 0.984 47 T CA -0.739 61.352 62.100 -0.015 0.000 0.972 47 T CB 0.277 69.138 68.868 -0.012 0.000 1.039 47 T HN 0.195 nan 8.240 nan 0.000 0.530 48 L N 0.466 121.677 121.223 -0.021 0.000 2.051 48 L HA -0.128 4.211 4.340 -0.001 0.000 0.214 48 L C 2.105 178.965 176.870 -0.017 0.000 1.076 48 L CA 2.002 56.828 54.840 -0.023 0.000 0.758 48 L CB -0.891 41.155 42.059 -0.023 0.000 0.890 48 L HN 0.695 nan 8.230 nan 0.000 0.433 49 D N -0.601 119.792 120.400 -0.013 0.000 2.264 49 D HA -0.133 4.506 4.640 -0.001 0.000 0.208 49 D C 1.636 177.932 176.300 -0.007 0.000 0.966 49 D CA 1.059 55.053 54.000 -0.009 0.000 0.864 49 D CB 0.147 40.943 40.800 -0.008 0.000 0.933 49 D HN 0.604 nan 8.370 nan 0.000 0.499 50 E N -0.388 119.807 120.200 -0.008 0.000 2.498 50 E HA 0.028 4.377 4.350 -0.001 0.000 0.203 50 E C 1.613 178.211 176.600 -0.004 0.000 1.013 50 E CA -0.287 56.110 56.400 -0.005 0.000 0.927 50 E CB 0.526 30.224 29.700 -0.004 0.000 1.012 50 E HN 0.036 nan 8.360 nan 0.000 0.482 51 L N 1.840 123.059 121.223 -0.008 0.000 2.017 51 L HA -0.069 4.270 4.340 -0.001 0.000 0.208 51 L C 0.972 177.842 176.870 0.001 0.000 1.073 51 L CA 1.673 56.508 54.840 -0.008 0.000 0.745 51 L CB -0.187 41.859 42.059 -0.020 0.000 0.894 51 L HN -0.150 nan 8.230 nan 0.000 0.432 52 K N -0.117 120.283 120.400 0.000 0.000 2.453 52 K HA 0.183 4.502 4.320 -0.001 0.000 0.280 52 K C 0.935 177.541 176.600 0.009 0.000 1.045 52 K CA 0.805 57.095 56.287 0.006 0.000 1.059 52 K CB -0.355 32.147 32.500 0.004 0.000 0.901 52 K HN 0.556 nan 8.250 nan 0.000 0.475 53 G N 2.584 111.393 108.800 0.015 0.000 2.179 53 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.260 53 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.260 53 G C 0.045 174.955 174.900 0.016 0.000 0.977 53 G CA 0.510 45.619 45.100 0.016 0.000 0.641 53 G HN 0.820 nan 8.290 nan 0.000 0.533 54 S N -0.638 115.072 115.700 0.016 0.000 2.585 54 S HA 0.542 5.011 4.470 -0.001 0.000 0.273 54 S C 1.599 176.214 174.600 0.024 0.000 1.339 54 S CA 0.006 58.215 58.200 0.016 0.000 1.028 54 S CB 2.048 65.256 63.200 0.013 0.000 0.906 54 S HN 0.786 nan 8.310 nan 0.000 0.528 55 V N 2.341 122.268 119.914 0.021 0.000 2.392 55 V HA -0.214 3.905 4.120 -0.001 0.000 0.249 55 V C 2.948 179.064 176.094 0.037 0.000 1.059 55 V CA 2.337 64.652 62.300 0.025 0.000 1.051 55 V CB -1.882 29.953 31.823 0.019 0.000 0.658 55 V HN 1.033 nan 8.190 nan 0.000 0.455 56 A N -0.250 122.591 122.820 0.035 0.000 1.873 56 A HA -0.329 3.990 4.320 -0.001 0.000 0.218 56 A C 2.321 179.951 177.584 0.078 0.000 1.193 56 A CA 2.273 54.339 52.037 0.047 0.000 0.629 56 A CB -0.626 18.390 19.000 0.027 0.000 0.826 56 A HN 0.631 nan 8.150 nan 0.000 0.447 57 E N -0.586 119.652 120.200 0.064 0.000 2.085 57 E HA -0.231 4.118 4.350 -0.001 0.000 0.194 57 E C 1.829 178.502 176.600 0.121 0.000 0.994 57 E CA 1.401 57.855 56.400 0.091 0.000 0.801 57 E CB -0.075 29.657 29.700 0.054 0.000 0.743 57 E HN 0.600 nan 8.360 nan 0.000 0.453 58 E N 0.602 120.851 120.200 0.081 0.000 2.107 58 E HA -0.145 4.204 4.350 -0.001 0.000 0.191 58 E C 2.381 179.024 176.600 0.071 0.000 0.982 58 E CA 0.549 56.992 56.400 0.072 0.000 0.809 58 E CB -0.316 29.412 29.700 0.046 0.000 0.756 58 E HN 0.392 nan 8.360 nan 0.000 0.459 59 L N 0.105 121.370 121.223 0.070 0.000 2.012 59 L HA -0.225 4.114 4.340 -0.001 0.000 0.210 59 L C 2.636 179.543 176.870 0.061 0.000 1.073 59 L CA 1.540 56.414 54.840 0.057 0.000 0.748 59 L CB -0.618 41.474 42.059 0.055 0.000 0.891 59 L HN 0.108 nan 8.230 nan 0.000 0.431 60 Y N 1.204 121.514 120.300 0.018 0.000 2.165 60 Y HA -0.307 4.242 4.550 -0.001 0.000 0.286 60 Y C 2.300 178.222 175.900 0.037 0.000 1.155 60 Y CA 1.876 59.987 58.100 0.019 0.000 1.164 60 Y CB -0.243 38.221 38.460 0.006 0.000 0.978 60 Y HN 0.238 nan 8.280 nan 0.000 0.513 61 D N -0.558 119.856 120.400 0.023 0.000 2.117 61 D HA -0.180 4.460 4.640 -0.001 0.000 0.197 61 D C 2.431 178.751 176.300 0.033 0.000 0.987 61 D CA 1.617 55.619 54.000 0.003 0.000 0.829 61 D CB -0.516 40.361 40.800 0.128 0.000 0.961 61 D HN 0.323 nan 8.370 nan 0.000 0.460 62 V N 1.146 121.081 119.914 0.035 0.000 2.295 62 V HA -0.223 3.896 4.120 -0.001 0.000 0.246 62 V C 2.499 178.575 176.094 -0.029 0.000 1.049 62 V CA 1.164 63.494 62.300 0.050 0.000 1.024 62 V CB -0.516 31.319 31.823 0.020 0.000 0.648 62 V HN 0.147 nan 8.190 nan 0.000 0.447 63 L N -0.326 120.814 121.223 -0.138 0.000 2.043 63 L HA -0.249 4.091 4.340 -0.001 0.000 0.212 63 L C 2.294 178.979 176.870 -0.309 0.000 1.075 63 L CA 2.302 57.013 54.840 -0.216 0.000 0.752 63 L CB -0.970 40.937 42.059 -0.253 0.000 0.891 63 L HN 0.478 nan 8.230 nan 0.000 0.432 64 Y N -0.957 118.980 120.300 -0.604 0.000 2.128 64 Y HA -0.340 4.209 4.550 -0.001 0.000 0.284 64 Y C 2.194 177.748 175.900 -0.577 0.000 1.154 64 Y CA 2.284 59.984 58.100 -0.667 0.000 1.149 64 Y CB -0.498 37.470 38.460 -0.820 0.000 0.976 64 Y HN 0.319 nan 8.280 nan 0.000 0.505 65 Y N -1.761 118.486 120.300 -0.088 0.000 2.337 65 Y HA -0.156 4.393 4.550 -0.002 0.000 0.293 65 Y C 2.434 178.218 175.900 -0.194 0.000 1.123 65 Y CA 0.934 58.948 58.100 -0.143 0.000 1.201 65 Y CB -0.373 38.085 38.460 -0.003 0.000 1.011 65 Y HN -0.062 nan 8.280 nan 0.000 0.545 66 V N -1.102 118.784 119.914 -0.048 0.000 2.287 66 V HA -0.376 3.743 4.120 -0.001 0.000 0.248 66 V C 2.246 178.251 176.094 -0.148 0.000 1.053 66 V CA 1.814 64.071 62.300 -0.073 0.000 1.027 66 V CB -0.859 30.923 31.823 -0.069 0.000 0.646 66 V HN 0.546 nan 8.190 nan 0.000 0.447 67 C N 0.016 119.164 119.300 -0.253 0.000 2.440 67 C HA -0.025 4.434 4.460 -0.001 0.000 0.278 67 C C 3.073 177.851 174.990 -0.353 0.000 1.295 67 C CA 0.553 59.400 59.018 -0.286 0.000 1.738 67 C CB -1.372 26.166 27.740 -0.338 0.000 1.987 67 C HN 0.641 nan 8.230 nan 0.000 0.492 68 A N 0.513 123.000 122.820 -0.554 0.000 1.877 68 A HA -0.117 4.202 4.320 -0.001 0.000 0.216 68 A C 2.106 179.468 177.584 -0.370 0.000 1.186 68 A CA 1.491 53.095 52.037 -0.721 0.000 0.620 68 A CB -0.636 17.550 19.000 -1.357 0.000 0.822 68 A HN 0.597 nan 8.150 nan 0.000 0.443 69 L N -0.771 120.361 121.223 -0.152 0.000 2.083 69 L HA -0.197 4.143 4.340 -0.001 0.000 0.209 69 L C 3.097 180.041 176.870 0.122 0.000 1.083 69 L CA 0.968 55.881 54.840 0.121 0.000 0.752 69 L CB -0.514 41.627 42.059 0.136 0.000 0.899 69 L HN 0.449 nan 8.230 nan 0.000 0.433 70 A N 0.146 122.966 122.820 -0.000 0.000 1.883 70 A HA -0.283 4.037 4.320 -0.001 0.000 0.217 70 A C 2.182 179.776 177.584 0.016 0.000 1.186 70 A CA 2.159 54.199 52.037 0.006 0.000 0.624 70 A CB -0.863 18.110 19.000 -0.044 0.000 0.822 70 A HN 0.548 nan 8.150 nan 0.000 0.444 71 N N -0.248 118.434 118.700 -0.031 0.000 2.043 71 N HA -0.185 4.555 4.740 -0.001 0.000 0.193 71 N C 1.750 177.265 175.510 0.008 0.000 1.037 71 N CA 1.980 55.017 53.050 -0.022 0.000 0.851 71 N CB -0.237 38.218 38.487 -0.054 0.000 1.027 71 N HN 0.392 nan 8.380 nan 0.000 0.422 72 I N 1.166 121.755 120.570 0.031 0.000 2.394 72 I HA -0.157 4.012 4.170 -0.001 0.000 0.251 72 I C 1.629 177.643 176.117 -0.172 0.000 1.136 72 I CA 1.376 62.653 61.300 -0.040 0.000 1.425 72 I CB -0.468 37.527 38.000 -0.007 0.000 1.079 72 I HN 0.225 nan 8.210 nan 0.000 0.425 73 H N 0.579 119.640 119.070 -0.016 0.000 2.533 73 H HA 0.266 4.821 4.556 -0.001 0.000 0.271 73 H C 1.413 176.724 175.328 -0.027 0.000 1.000 73 H CA 0.675 56.705 56.048 -0.030 0.000 1.149 73 H CB -0.223 29.518 29.762 -0.036 0.000 1.375 73 H HN 0.459 nan 8.280 nan 0.000 0.582 74 G N 1.382 110.207 108.800 0.042 0.000 2.221 74 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.265 74 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.265 74 G C 0.146 175.063 174.900 0.028 0.000 1.041 74 G CA 0.418 45.531 45.100 0.022 0.000 0.807 74 G HN 0.222 nan 8.290 nan 0.000 0.502 75 V N 0.777 120.713 119.914 0.036 0.000 2.432 75 V HA 0.409 4.528 4.120 -0.001 0.000 0.275 75 V C 0.487 176.584 176.094 0.005 0.000 1.043 75 V CA -0.976 61.336 62.300 0.020 0.000 0.925 75 V CB 1.729 33.563 31.823 0.017 0.000 0.985 75 V HN 0.415 nan 8.190 nan 0.000 0.466 76 N N 4.572 123.274 118.700 0.004 0.000 2.500 76 N HA 0.284 5.023 4.740 -0.001 0.000 0.236 76 N C 0.674 176.188 175.510 0.007 0.000 1.022 76 N CA -0.164 52.888 53.050 0.003 0.000 0.935 76 N CB 1.168 39.658 38.487 0.006 0.000 1.147 76 N HN 0.637 nan 8.380 nan 0.000 0.512 77 L N 2.459 123.682 121.223 -0.000 0.000 2.141 77 L HA -0.077 4.262 4.340 -0.001 0.000 0.209 77 L C 1.955 178.849 176.870 0.041 0.000 1.094 77 L CA 0.967 55.812 54.840 0.007 0.000 0.763 77 L CB -0.035 42.012 42.059 -0.020 0.000 0.908 77 L HN 0.560 nan 8.230 nan 0.000 0.437 78 E N 0.252 120.473 120.200 0.035 0.000 2.051 78 E HA -0.288 4.061 4.350 -0.001 0.000 0.192 78 E C 2.080 178.733 176.600 0.088 0.000 0.991 78 E CA 1.317 57.760 56.400 0.072 0.000 0.799 78 E CB -0.030 29.695 29.700 0.042 0.000 0.748 78 E HN 0.234 nan 8.360 nan 0.000 0.449 79 K N 0.624 121.051 120.400 0.045 0.000 2.057 79 K HA -0.092 4.227 4.320 -0.001 0.000 0.206 79 K C 2.115 178.728 176.600 0.022 0.000 1.050 79 K CA 1.611 57.913 56.287 0.025 0.000 0.935 79 K CB -0.228 32.280 32.500 0.012 0.000 0.715 79 K HN -0.021 nan 8.250 nan 0.000 0.439 80 T N -0.353 114.221 114.554 0.034 0.000 2.708 80 T HA -0.176 4.173 4.350 -0.001 0.000 0.266 80 T C 1.482 176.212 174.700 0.049 0.000 1.037 80 T CA 1.740 63.858 62.100 0.030 0.000 1.146 80 T CB -0.599 68.284 68.868 0.025 0.000 0.865 80 T HN 0.469 nan 8.240 nan 0.000 0.435 81 H N 1.615 120.677 119.070 -0.014 0.000 2.319 81 H HA -0.090 4.465 4.556 -0.001 0.000 0.297 81 H C 2.143 177.465 175.328 -0.009 0.000 1.097 81 H CA 2.093 58.134 56.048 -0.012 0.000 1.285 81 H CB -0.285 29.470 29.762 -0.011 0.000 1.368 81 H HN 0.463 nan 8.280 nan 0.000 0.495 82 E N -0.034 120.054 120.200 -0.187 0.000 2.058 82 E HA -0.173 4.176 4.350 -0.001 0.000 0.194 82 E C 2.511 179.015 176.600 -0.160 0.000 0.997 82 E CA 1.356 57.624 56.400 -0.220 0.000 0.801 82 E CB -0.124 29.525 29.700 -0.084 0.000 0.746 82 E HN 0.480 nan 8.360 nan 0.000 0.450 83 L N 0.866 122.034 121.223 -0.091 0.000 2.017 83 L HA -0.205 4.134 4.340 -0.001 0.000 0.208 83 L C 2.478 179.307 176.870 -0.068 0.000 1.073 83 L CA 1.014 55.816 54.840 -0.062 0.000 0.745 83 L CB -0.395 41.643 42.059 -0.034 0.000 0.894 83 L HN 0.034 nan 8.230 nan 0.000 0.432 84 K N 0.174 120.534 120.400 -0.068 0.000 2.097 84 K HA -0.174 4.145 4.320 -0.001 0.000 0.206 84 K C 1.905 178.459 176.600 -0.076 0.000 1.049 84 K CA 1.177 57.435 56.287 -0.049 0.000 0.933 84 K CB -0.248 32.249 32.500 -0.006 0.000 0.717 84 K HN 0.411 nan 8.250 nan 0.000 0.442 85 E N 0.546 120.647 120.200 -0.164 0.000 2.070 85 E HA -0.176 4.173 4.350 -0.001 0.000 0.197 85 E C 2.087 178.628 176.600 -0.099 0.000 1.004 85 E CA 1.430 57.727 56.400 -0.172 0.000 0.805 85 E CB -0.057 29.456 29.700 -0.313 0.000 0.744 85 E HN -0.002 nan 8.360 nan 0.000 0.451 86 V N 1.548 121.408 119.914 -0.091 0.000 2.220 86 V HA -0.296 3.823 4.120 -0.001 0.000 0.246 86 V C 2.459 178.528 176.094 -0.041 0.000 1.049 86 V CA 1.737 64.002 62.300 -0.058 0.000 1.003 86 V CB -0.635 31.158 31.823 -0.051 0.000 0.634 86 V HN 0.270 nan 8.190 nan 0.000 0.444 87 L N 0.340 121.541 121.223 -0.038 0.000 2.013 87 L HA -0.270 4.069 4.340 -0.001 0.000 0.212 87 L C 2.454 179.312 176.870 -0.021 0.000 1.073 87 L CA 2.409 57.234 54.840 -0.026 0.000 0.753 87 L CB -0.971 41.075 42.059 -0.022 0.000 0.890 87 L HN 0.495 nan 8.230 nan 0.000 0.432 88 N N 0.365 119.052 118.700 -0.023 0.000 2.192 88 N HA -0.228 4.511 4.740 -0.001 0.000 0.188 88 N C 1.714 177.216 175.510 -0.014 0.000 1.013 88 N CA 1.400 54.440 53.050 -0.015 0.000 0.863 88 N CB 0.019 38.499 38.487 -0.013 0.000 0.990 88 N HN 0.222 nan 8.380 nan 0.000 0.430 89 K N -0.757 119.631 120.400 -0.020 0.000 2.288 89 K HA 0.030 4.350 4.320 -0.001 0.000 0.201 89 K C 1.474 178.066 176.600 -0.014 0.000 1.048 89 K CA 0.608 56.885 56.287 -0.017 0.000 0.956 89 K CB 0.299 32.786 32.500 -0.022 0.000 0.746 89 K HN 0.081 nan 8.250 nan 0.000 0.461 90 V N 1.148 121.053 119.914 -0.014 0.000 2.788 90 V HA -0.077 4.042 4.120 -0.001 0.000 0.251 90 V C 1.108 177.197 176.094 -0.009 0.000 1.068 90 V CA 1.035 63.328 62.300 -0.011 0.000 1.090 90 V CB -0.233 31.582 31.823 -0.012 0.000 0.710 90 V HN 0.200 nan 8.190 nan 0.000 0.467 91 K N 0.000 120.395 120.400 -0.008 0.000 2.780 91 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 91 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 91 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 91 K HN 0.000 nan 8.250 nan 0.000 0.543