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 3jvo_1_C DATA FIRST_RESID 2 DATA SEQUENCE AIDVLDVISL SLFKQQIEFE EDDRDELITL YAQAAFDYCX RWCDEPAWKV DATA SEQUENCE AADIPAAVKG AVLLVFADXF EHRTAQSEVQ LYENAAAERX XFIH 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.669 177.584 0.142 0.000 1.274 2 A CA 0.000 52.106 52.037 0.114 0.000 0.836 2 A CB 0.000 19.068 19.000 0.114 0.000 0.831 3 I N 2.232 122.929 120.570 0.212 0.000 2.618 3 I HA 0.099 4.269 4.170 0.000 0.000 0.284 3 I C 0.208 176.460 176.117 0.224 0.000 1.146 3 I CA 0.151 61.589 61.300 0.230 0.000 1.425 3 I CB 0.598 38.804 38.000 0.344 0.000 1.383 3 I HN 0.641 nan 8.210 nan 0.000 0.562 4 D N 5.453 125.882 120.400 0.048 0.000 2.264 4 D HA 0.043 4.683 4.640 0.000 0.000 0.250 4 D C 0.765 176.881 176.300 -0.306 0.000 1.113 4 D CA -0.160 53.812 54.000 -0.047 0.000 0.871 4 D CB 1.958 42.738 40.800 -0.033 0.000 1.167 4 D HN 0.329 nan 8.370 nan 0.000 0.447 5 V N 5.237 124.853 119.914 -0.496 0.000 2.392 5 V HA -0.189 3.931 4.120 0.000 0.000 0.249 5 V C 2.015 177.907 176.094 -0.337 0.000 1.059 5 V CA 1.535 63.331 62.300 -0.840 0.000 1.051 5 V CB -0.304 31.209 31.823 -0.517 0.000 0.658 5 V HN 0.622 nan 8.190 nan 0.000 0.455 6 L N -0.315 120.808 121.223 -0.167 0.000 2.552 6 L HA -0.011 4.329 4.340 0.000 0.000 0.227 6 L C 1.816 178.634 176.870 -0.086 0.000 1.146 6 L CA 0.904 55.705 54.840 -0.066 0.000 0.858 6 L CB -0.572 41.465 42.059 -0.037 0.000 0.969 6 L HN 0.359 nan 8.230 nan 0.000 0.451 7 D N -0.710 119.618 120.400 -0.121 0.000 2.348 7 D HA -0.035 4.605 4.640 0.000 0.000 0.211 7 D C 2.092 178.317 176.300 -0.124 0.000 0.998 7 D CA 0.676 54.616 54.000 -0.100 0.000 0.873 7 D CB 0.618 41.373 40.800 -0.074 0.000 0.925 7 D HN 0.142 nan 8.370 nan 0.000 0.524 8 V N 0.257 120.056 119.914 -0.190 0.000 2.581 8 V HA 0.142 4.262 4.120 0.000 0.000 0.240 8 V C 1.005 176.989 176.094 -0.182 0.000 1.054 8 V CA 0.664 62.852 62.300 -0.187 0.000 1.076 8 V CB 0.679 32.352 31.823 -0.249 0.000 0.748 8 V HN 0.001 nan 8.190 nan 0.000 0.474 9 I N 0.624 121.076 120.570 -0.195 0.000 2.512 9 I HA 0.325 4.495 4.170 0.000 0.000 0.287 9 I C 0.035 176.037 176.117 -0.192 0.000 1.069 9 I CA -0.343 60.776 61.300 -0.302 0.000 1.056 9 I CB 2.198 39.807 38.000 -0.652 0.000 1.229 9 I HN 0.158 nan 8.210 nan 0.000 0.429 10 S N 4.913 120.507 115.700 -0.177 0.000 2.584 10 S HA 0.175 4.645 4.470 0.000 0.000 0.270 10 S C 0.906 175.513 174.600 0.011 0.000 1.346 10 S CA -0.541 57.619 58.200 -0.067 0.000 1.018 10 S CB 1.260 64.416 63.200 -0.073 0.000 0.899 10 S HN 0.615 nan 8.310 nan 0.000 0.542 11 L N 2.162 123.436 121.223 0.085 0.000 2.083 11 L HA -0.047 4.293 4.340 0.000 0.000 0.209 11 L C 2.807 179.719 176.870 0.071 0.000 1.083 11 L CA 2.151 57.071 54.840 0.134 0.000 0.752 11 L CB -1.189 40.909 42.059 0.065 0.000 0.899 11 L HN 1.003 nan 8.230 nan 0.000 0.433 12 S N -0.895 114.814 115.700 0.015 0.000 2.365 12 S HA -0.224 4.246 4.470 0.000 0.000 0.225 12 S C 2.046 176.622 174.600 -0.040 0.000 1.039 12 S CA 1.808 60.006 58.200 -0.003 0.000 1.033 12 S CB -0.354 62.834 63.200 -0.021 0.000 0.887 12 S HN 0.477 nan 8.310 nan 0.000 0.447 13 L N -0.374 120.776 121.223 -0.122 0.000 2.093 13 L HA -0.030 4.310 4.340 0.000 0.000 0.208 13 L C 2.268 178.978 176.870 -0.268 0.000 1.085 13 L CA 1.081 55.793 54.840 -0.214 0.000 0.755 13 L CB -0.516 41.350 42.059 -0.321 0.000 0.904 13 L HN 0.317 nan 8.230 nan 0.000 0.435 14 F N 0.623 120.424 119.950 -0.248 0.000 2.102 14 F HA -0.230 4.297 4.527 0.000 0.000 0.298 14 F C 2.478 178.169 175.800 -0.181 0.000 1.105 14 F CA 1.469 59.184 58.000 -0.475 0.000 1.239 14 F CB -0.447 38.032 39.000 -0.868 0.000 0.991 14 F HN -0.099 nan 8.300 nan 0.000 0.474 15 K N -0.134 120.329 120.400 0.106 0.000 2.097 15 K HA -0.191 4.129 4.320 0.000 0.000 0.206 15 K C 2.007 178.673 176.600 0.110 0.000 1.049 15 K CA 1.437 57.815 56.287 0.152 0.000 0.933 15 K CB -0.278 32.330 32.500 0.180 0.000 0.717 15 K HN 0.353 nan 8.250 nan 0.000 0.442 16 Q N 0.183 120.011 119.800 0.047 0.000 2.119 16 Q HA -0.210 4.130 4.340 0.000 0.000 0.201 16 Q C 2.174 178.195 176.000 0.036 0.000 0.972 16 Q CA 1.213 57.031 55.803 0.025 0.000 0.847 16 Q CB -0.044 28.686 28.738 -0.013 0.000 0.903 16 Q HN 0.218 nan 8.270 nan 0.000 0.433 17 Q N 1.499 121.326 119.800 0.045 0.000 2.096 17 Q HA -0.193 4.147 4.340 0.000 0.000 0.208 17 Q C 1.674 177.737 176.000 0.106 0.000 0.993 17 Q CA 1.822 57.679 55.803 0.090 0.000 0.862 17 Q CB -0.196 28.646 28.738 0.173 0.000 0.915 17 Q HN 0.644 nan 8.270 nan 0.000 0.416 18 I N -3.516 117.119 120.570 0.109 0.000 3.875 18 I HA 0.301 4.471 4.170 0.000 0.000 0.329 18 I C -0.317 175.811 176.117 0.018 0.000 1.295 18 I CA 0.130 61.423 61.300 -0.012 0.000 1.129 18 I CB -0.074 37.725 38.000 -0.336 0.000 1.008 18 I HN 0.038 nan 8.210 nan 0.000 0.413 19 E N 0.873 121.107 120.200 0.057 0.000 2.476 19 E HA -0.259 4.091 4.350 0.000 0.000 0.251 19 E C -0.495 176.166 176.600 0.102 0.000 1.130 19 E CA 0.402 56.840 56.400 0.063 0.000 0.736 19 E CB -1.536 28.196 29.700 0.053 0.000 1.298 19 E HN 0.660 nan 8.360 nan 0.000 0.400 20 F N 0.215 120.122 119.950 -0.072 0.000 2.385 20 F HA 0.288 4.815 4.527 -0.000 0.000 0.360 20 F C 1.132 176.923 175.800 -0.015 0.000 1.122 20 F CA -0.587 57.375 58.000 -0.063 0.000 1.090 20 F CB 0.900 39.797 39.000 -0.171 0.000 1.150 20 F HN -0.118 nan 8.300 nan 0.000 0.472 21 E N 2.699 122.645 120.200 -0.423 0.000 2.364 21 E HA 0.010 4.360 4.350 0.000 0.000 0.196 21 E C 0.190 176.601 176.600 -0.316 0.000 0.990 21 E CA 0.341 56.578 56.400 -0.271 0.000 0.886 21 E CB 0.101 29.689 29.700 -0.188 0.000 0.866 21 E HN 0.626 nan 8.360 nan 0.000 0.493 22 E N 1.502 121.332 120.200 -0.617 0.000 2.374 22 E HA 0.026 4.376 4.350 0.000 0.000 0.260 22 E C 0.158 176.703 176.600 -0.092 0.000 1.101 22 E CA 0.171 56.352 56.400 -0.365 0.000 0.907 22 E CB 0.489 29.930 29.700 -0.431 0.000 1.014 22 E HN 0.042 nan 8.360 nan 0.000 0.427 23 D N -0.793 119.614 120.400 0.011 0.000 2.440 23 D HA -0.009 4.631 4.640 0.000 0.000 0.216 23 D C -0.185 176.183 176.300 0.113 0.000 1.150 23 D CA -0.166 53.884 54.000 0.084 0.000 0.832 23 D CB 0.041 40.865 40.800 0.041 0.000 0.992 23 D HN 0.358 nan 8.370 nan 0.000 0.502 24 D N 0.027 120.511 120.400 0.139 0.000 2.342 24 D HA 0.034 4.674 4.640 0.000 0.000 0.221 24 D C 0.742 177.141 176.300 0.165 0.000 1.101 24 D CA -0.289 53.785 54.000 0.123 0.000 0.837 24 D CB 0.146 41.000 40.800 0.090 0.000 0.938 24 D HN -0.045 nan 8.370 nan 0.000 0.508 25 R N 0.421 121.067 120.500 0.243 0.000 2.642 25 R HA 0.149 4.489 4.340 0.000 0.000 0.435 25 R C -0.059 176.300 176.300 0.098 0.000 1.046 25 R CA -0.215 55.992 56.100 0.179 0.000 1.103 25 R CB 0.497 30.932 30.300 0.226 0.000 1.425 25 R HN 0.017 nan 8.270 nan 0.000 0.586 26 D N 1.482 121.938 120.400 0.092 0.000 2.144 26 D HA -0.152 4.488 4.640 0.000 0.000 0.199 26 D C 1.297 177.594 176.300 -0.006 0.000 0.984 26 D CA 1.473 55.504 54.000 0.052 0.000 0.834 26 D CB 0.426 41.256 40.800 0.049 0.000 0.955 26 D HN 0.249 nan 8.370 nan 0.000 0.465 27 E N 0.349 120.538 120.200 -0.019 0.000 2.051 27 E HA -0.122 4.228 4.350 0.000 0.000 0.192 27 E C 1.967 178.496 176.600 -0.118 0.000 0.991 27 E CA 0.320 56.688 56.400 -0.053 0.000 0.799 27 E CB -0.363 29.313 29.700 -0.040 0.000 0.748 27 E HN 0.141 nan 8.360 nan 0.000 0.449 28 L N 0.628 121.758 121.223 -0.154 0.000 2.017 28 L HA -0.125 4.215 4.340 0.000 0.000 0.208 28 L C 2.031 178.619 176.870 -0.471 0.000 1.073 28 L CA 1.596 56.232 54.840 -0.340 0.000 0.745 28 L CB -0.330 41.550 42.059 -0.297 0.000 0.894 28 L HN 0.148 nan 8.230 nan 0.000 0.432 29 I N -1.124 119.336 120.570 -0.184 0.000 2.226 29 I HA -0.309 3.861 4.170 0.000 0.000 0.245 29 I C 2.217 178.331 176.117 -0.005 0.000 1.100 29 I CA 1.669 62.997 61.300 0.046 0.000 1.374 29 I CB -0.626 37.440 38.000 0.110 0.000 1.057 29 I HN 0.279 nan 8.210 nan 0.000 0.413 30 T N 1.094 115.593 114.554 -0.093 0.000 2.720 30 T HA -0.206 4.144 4.350 0.000 0.000 0.268 30 T C 1.974 176.612 174.700 -0.104 0.000 1.037 30 T CA 1.298 63.325 62.100 -0.121 0.000 1.144 30 T CB -0.349 68.471 68.868 -0.081 0.000 0.864 30 T HN 0.282 nan 8.240 nan 0.000 0.444 31 L N -0.403 120.746 121.223 -0.124 0.000 2.046 31 L HA -0.149 4.191 4.340 0.000 0.000 0.208 31 L C 2.392 179.279 176.870 0.029 0.000 1.077 31 L CA 1.538 56.325 54.840 -0.089 0.000 0.747 31 L CB -0.323 41.633 42.059 -0.172 0.000 0.896 31 L HN 0.271 nan 8.230 nan 0.000 0.432 32 Y N -0.404 119.920 120.300 0.040 0.000 2.145 32 Y HA -0.205 4.345 4.550 -0.000 0.000 0.286 32 Y C 2.621 178.603 175.900 0.137 0.000 1.145 32 Y CA 0.670 58.819 58.100 0.083 0.000 1.148 32 Y CB -1.366 37.134 38.460 0.066 0.000 0.981 32 Y HN 0.227 nan 8.280 nan 0.000 0.507 33 A N 0.049 122.956 122.820 0.145 0.000 1.883 33 A HA -0.285 4.035 4.320 0.000 0.000 0.217 33 A C 2.181 179.719 177.584 -0.076 0.000 1.186 33 A CA 2.076 53.870 52.037 -0.404 0.000 0.624 33 A CB -0.847 17.422 19.000 -1.217 0.000 0.822 33 A HN 0.555 nan 8.150 nan 0.000 0.444 34 Q N -0.822 118.975 119.800 -0.005 0.000 2.084 34 Q HA -0.068 4.272 4.340 0.000 0.000 0.202 34 Q C 2.447 178.561 176.000 0.190 0.000 0.978 34 Q CA 1.316 57.182 55.803 0.105 0.000 0.844 34 Q CB -0.388 28.388 28.738 0.063 0.000 0.898 34 Q HN 0.694 nan 8.270 nan 0.000 0.426 35 A N 1.156 124.080 122.820 0.173 0.000 1.877 35 A HA -0.149 4.171 4.320 0.000 0.000 0.216 35 A C 2.304 180.031 177.584 0.239 0.000 1.186 35 A CA 1.657 53.808 52.037 0.190 0.000 0.620 35 A CB -0.860 18.244 19.000 0.174 0.000 0.822 35 A HN 0.402 nan 8.150 nan 0.000 0.443 36 A N -1.326 121.648 122.820 0.257 0.000 1.902 36 A HA -0.044 4.276 4.320 0.000 0.000 0.217 36 A C 2.056 179.865 177.584 0.374 0.000 1.181 36 A CA 1.664 53.884 52.037 0.304 0.000 0.623 36 A CB -0.724 18.479 19.000 0.338 0.000 0.818 36 A HN 0.603 nan 8.150 nan 0.000 0.443 37 F N 1.089 121.161 119.950 0.203 0.000 2.102 37 F HA -0.160 4.367 4.527 -0.000 0.000 0.298 37 F C 1.969 177.882 175.800 0.187 0.000 1.105 37 F CA 1.957 60.071 58.000 0.191 0.000 1.239 37 F CB -0.387 38.703 39.000 0.151 0.000 0.991 37 F HN 0.350 nan 8.300 nan 0.000 0.474 38 D N -0.897 119.626 120.400 0.205 0.000 2.116 38 D HA -0.309 4.331 4.640 0.000 0.000 0.193 38 D C 2.200 178.554 176.300 0.089 0.000 0.998 38 D CA 1.783 55.845 54.000 0.104 0.000 0.836 38 D CB -0.725 40.173 40.800 0.163 0.000 0.951 38 D HN 0.441 nan 8.370 nan 0.000 0.449 39 Y N 0.896 121.242 120.300 0.077 0.000 2.097 39 Y HA -0.114 4.436 4.550 -0.000 0.000 0.282 39 Y C 1.431 177.401 175.900 0.116 0.000 1.152 39 Y CA 0.966 59.126 58.100 0.099 0.000 1.136 39 Y CB -0.533 37.988 38.460 0.102 0.000 0.975 39 Y HN 0.049 nan 8.280 nan 0.000 0.498 43 W N 1.995 123.109 121.300 -0.310 0.000 2.381 43 W HA -0.139 4.521 4.660 -0.000 0.000 0.301 43 W C 1.840 178.268 176.519 -0.152 0.000 1.205 43 W CA 1.759 58.934 57.345 -0.284 0.000 1.285 43 W CB 0.013 29.198 29.460 -0.460 0.000 1.133 43 W HN 0.116 nan 8.180 nan 0.000 0.521 44 C N -0.162 119.322 119.300 0.308 0.000 2.440 44 C HA -0.134 4.326 4.460 0.000 0.000 0.278 44 C C 0.787 175.690 174.990 -0.145 0.000 1.295 44 C CA 1.021 60.146 59.018 0.179 0.000 1.738 44 C CB -1.345 26.559 27.740 0.274 0.000 1.987 44 C HN 0.526 nan 8.230 nan 0.000 0.492 45 D N 0.831 121.125 120.400 -0.177 0.000 2.697 45 D HA -0.190 4.450 4.640 0.000 0.000 0.238 45 D C -0.335 175.762 176.300 -0.337 0.000 1.152 45 D CA 0.799 54.659 54.000 -0.234 0.000 0.666 45 D CB -0.876 39.786 40.800 -0.229 0.000 1.037 45 D HN 0.629 nan 8.370 nan 0.000 0.423 46 E N 0.648 120.534 120.200 -0.523 0.000 2.256 46 E HA 0.357 4.707 4.350 0.000 0.000 0.243 46 E C -1.706 174.542 176.600 -0.586 0.000 0.925 46 E CA -1.783 54.151 56.400 -0.776 0.000 0.748 46 E CB 1.073 29.775 29.700 -1.663 0.000 1.206 46 E HN 0.095 nan 8.360 nan 0.000 0.428 47 P HA -0.110 nan 4.420 nan 0.000 0.225 47 P C 0.844 178.059 177.300 -0.140 0.000 1.148 47 P CA 0.696 63.690 63.100 -0.177 0.000 0.779 47 P CB 0.311 31.935 31.700 -0.126 0.000 0.780 48 A N -0.797 121.889 122.820 -0.222 0.000 2.070 48 A HA -0.110 4.210 4.320 0.000 0.000 0.220 48 A C 0.777 178.394 177.584 0.055 0.000 1.159 48 A CA 0.469 52.442 52.037 -0.106 0.000 0.656 48 A CB -1.160 17.767 19.000 -0.122 0.000 0.800 48 A HN 0.175 nan 8.150 nan 0.000 0.453 49 W N 0.997 122.294 121.300 -0.004 0.000 2.507 49 W HA 0.415 5.075 4.660 -0.000 0.000 0.334 49 W C 0.667 177.198 176.519 0.020 0.000 1.165 49 W CA -0.864 56.484 57.345 0.006 0.000 1.460 49 W CB -0.049 29.416 29.460 0.008 0.000 1.404 49 W HN 0.285 nan 8.180 nan 0.000 0.435 50 K N 1.637 122.167 120.400 0.217 0.000 2.244 50 K HA 0.052 4.372 4.320 0.000 0.000 0.200 50 K C 0.853 177.529 176.600 0.127 0.000 1.052 50 K CA 0.635 57.003 56.287 0.136 0.000 0.980 50 K CB 0.469 33.022 32.500 0.089 0.000 0.838 50 K HN 0.235 nan 8.250 nan 0.000 0.481 51 V N -3.720 116.266 119.914 0.120 0.000 3.113 51 V HA 0.584 4.704 4.120 0.000 0.000 0.316 51 V C 0.936 177.075 176.094 0.076 0.000 1.125 51 V CA -0.646 61.706 62.300 0.086 0.000 1.026 51 V CB 1.466 33.319 31.823 0.051 0.000 1.080 51 V HN 0.022 nan 8.190 nan 0.000 0.444 52 A N 1.228 124.076 122.820 0.046 0.000 1.917 52 A HA -0.062 4.258 4.320 0.000 0.000 0.219 52 A C 2.213 179.777 177.584 -0.034 0.000 1.182 52 A CA 2.835 54.878 52.037 0.010 0.000 0.633 52 A CB -1.180 17.803 19.000 -0.028 0.000 0.819 52 A HN 1.886 nan 8.150 nan 0.000 0.448 53 A N -0.436 122.365 122.820 -0.031 0.000 2.125 53 A HA -0.122 4.198 4.320 0.000 0.000 0.219 53 A C 1.526 179.062 177.584 -0.080 0.000 1.156 53 A CA 1.665 53.669 52.037 -0.054 0.000 0.671 53 A CB -0.464 18.517 19.000 -0.032 0.000 0.794 53 A HN 0.482 nan 8.150 nan 0.000 0.459 54 D N 0.039 120.401 120.400 -0.064 0.000 2.312 54 D HA -0.002 4.638 4.640 0.000 0.000 0.211 54 D C 0.544 176.590 176.300 -0.423 0.000 0.964 54 D CA 0.354 54.295 54.000 -0.098 0.000 0.877 54 D CB -0.130 40.723 40.800 0.087 0.000 0.924 54 D HN 0.302 nan 8.370 nan 0.000 0.515 55 I N 3.245 123.538 120.570 -0.462 0.000 2.505 55 I HA 0.087 4.257 4.170 0.000 0.000 0.287 55 I C -2.004 173.747 176.117 -0.609 0.000 1.104 55 I CA -1.848 58.979 61.300 -0.789 0.000 1.387 55 I CB -0.303 37.459 38.000 -0.397 0.000 1.404 55 I HN -0.282 nan 8.210 nan 0.000 0.528 56 P HA 0.108 nan 4.420 nan 0.000 0.269 56 P C 0.642 177.778 177.300 -0.272 0.000 1.215 56 P CA -0.209 62.602 63.100 -0.481 0.000 0.780 56 P CB 0.797 32.028 31.700 -0.783 0.000 0.898 57 A N 2.705 125.446 122.820 -0.132 0.000 1.940 57 A HA -0.153 4.167 4.320 0.000 0.000 0.219 57 A C 2.106 179.679 177.584 -0.019 0.000 1.176 57 A CA 2.094 54.089 52.037 -0.070 0.000 0.631 57 A CB -1.569 17.409 19.000 -0.036 0.000 0.814 57 A HN 0.567 nan 8.150 nan 0.000 0.446 58 A N -0.685 122.166 122.820 0.052 0.000 1.969 58 A HA 0.057 4.377 4.320 0.000 0.000 0.218 58 A C 2.175 179.817 177.584 0.096 0.000 1.169 58 A CA 1.643 53.745 52.037 0.110 0.000 0.635 58 A CB -0.695 18.433 19.000 0.215 0.000 0.810 58 A HN 0.369 nan 8.150 nan 0.000 0.445 59 V N 0.021 119.966 119.914 0.051 0.000 2.379 59 V HA -0.236 3.884 4.120 0.000 0.000 0.245 59 V C 2.364 178.481 176.094 0.038 0.000 1.044 59 V CA 2.204 64.528 62.300 0.039 0.000 1.036 59 V CB -0.641 31.120 31.823 -0.103 0.000 0.664 59 V HN 0.535 nan 8.190 nan 0.000 0.453 60 K N 0.455 120.847 120.400 -0.014 0.000 2.103 60 K HA -0.141 4.179 4.320 0.000 0.000 0.207 60 K C 2.235 178.843 176.600 0.013 0.000 1.048 60 K CA 1.511 57.796 56.287 -0.002 0.000 0.930 60 K CB -0.657 31.801 32.500 -0.070 0.000 0.716 60 K HN 0.561 nan 8.250 nan 0.000 0.444 61 G N 1.100 109.911 108.800 0.017 0.000 2.418 61 G HA2 -0.279 3.681 3.960 0.000 0.000 0.217 61 G HA3 -0.279 3.681 3.960 0.000 0.000 0.217 61 G C 1.616 176.556 174.900 0.067 0.000 1.158 61 G CA 0.975 46.093 45.100 0.031 0.000 0.771 61 G HN 0.364 nan 8.290 nan 0.000 0.545 62 A N 0.233 123.103 122.820 0.083 0.000 1.877 62 A HA 0.031 4.351 4.320 0.000 0.000 0.216 62 A C 2.621 180.297 177.584 0.152 0.000 1.186 62 A CA 1.950 54.046 52.037 0.097 0.000 0.620 62 A CB -0.820 18.231 19.000 0.086 0.000 0.822 62 A HN 0.280 nan 8.150 nan 0.000 0.443 63 V N 0.198 120.228 119.914 0.194 0.000 2.282 63 V HA -0.313 3.807 4.120 0.000 0.000 0.249 63 V C 2.589 178.895 176.094 0.353 0.000 1.057 63 V CA 2.182 64.664 62.300 0.303 0.000 1.032 63 V CB -0.832 31.216 31.823 0.374 0.000 0.645 63 V HN 0.575 nan 8.190 nan 0.000 0.447 64 L N -1.020 120.350 121.223 0.246 0.000 2.083 64 L HA -0.177 4.163 4.340 0.000 0.000 0.209 64 L C 2.394 179.448 176.870 0.308 0.000 1.083 64 L CA 1.386 56.394 54.840 0.280 0.000 0.752 64 L CB -0.498 41.610 42.059 0.082 0.000 0.899 64 L HN 0.305 nan 8.230 nan 0.000 0.433 65 L N -1.113 120.225 121.223 0.190 0.000 2.046 65 L HA -0.199 4.141 4.340 0.000 0.000 0.208 65 L C 2.487 179.433 176.870 0.127 0.000 1.077 65 L CA 0.898 55.820 54.840 0.136 0.000 0.747 65 L CB -0.539 41.571 42.059 0.086 0.000 0.896 65 L HN 0.056 nan 8.230 nan 0.000 0.432 66 V N -0.461 119.545 119.914 0.154 0.000 2.358 66 V HA -0.295 3.825 4.120 0.000 0.000 0.246 66 V C 2.212 178.372 176.094 0.111 0.000 1.047 66 V CA 1.826 64.186 62.300 0.100 0.000 1.035 66 V CB -0.610 31.290 31.823 0.128 0.000 0.658 66 V HN 0.388 nan 8.190 nan 0.000 0.452 67 F N 2.020 122.033 119.950 0.106 0.000 2.069 67 F HA -0.185 4.342 4.527 0.000 0.000 0.298 67 F C 2.303 178.122 175.800 0.033 0.000 1.113 67 F CA 1.816 59.869 58.000 0.088 0.000 1.214 67 F CB -0.674 38.453 39.000 0.212 0.000 0.978 67 F HN 0.060 nan 8.300 nan 0.000 0.474 68 A N -0.320 122.445 122.820 -0.092 0.000 1.940 68 A HA -0.162 4.158 4.320 0.000 0.000 0.219 68 A C 1.188 178.607 177.584 -0.275 0.000 1.176 68 A CA 1.363 53.252 52.037 -0.247 0.000 0.631 68 A CB -1.273 17.751 19.000 0.039 0.000 0.814 68 A HN 0.587 nan 8.150 nan 0.000 0.446 72 E N 0.193 120.116 120.200 -0.462 0.000 2.190 72 E HA 0.078 4.428 4.350 0.000 0.000 0.191 72 E C -0.309 175.918 176.600 -0.622 0.000 0.978 72 E CA 0.865 56.942 56.400 -0.538 0.000 0.839 72 E CB -0.172 29.140 29.700 -0.648 0.000 0.787 72 E HN 0.551 nan 8.360 nan 0.000 0.473 73 H N 0.367 119.296 119.070 -0.235 0.000 2.725 73 H HA 0.338 4.894 4.556 -0.000 0.000 0.283 73 H C 0.808 176.004 175.328 -0.219 0.000 1.110 73 H CA -0.416 55.517 56.048 -0.191 0.000 1.289 73 H CB 0.899 30.571 29.762 -0.150 0.000 1.400 73 H HN -0.164 nan 8.280 nan 0.000 0.493 74 R N 1.163 121.596 120.500 -0.111 0.000 2.300 74 R HA 0.049 4.389 4.340 0.000 0.000 0.199 74 R C 0.242 176.500 176.300 -0.070 0.000 0.920 74 R CA 0.218 56.239 56.100 -0.131 0.000 1.046 74 R CB 0.302 30.520 30.300 -0.137 0.000 0.984 74 R HN 0.546 nan 8.270 nan 0.000 0.493 75 T N -3.659 110.865 114.554 -0.051 0.000 2.887 75 T HA 0.566 4.916 4.350 0.000 0.000 0.288 75 T C 0.989 175.662 174.700 -0.045 0.000 1.021 75 T CA -0.463 61.612 62.100 -0.042 0.000 1.000 75 T CB 2.415 71.260 68.868 -0.038 0.000 1.034 75 T HN -0.029 nan 8.240 nan 0.000 0.467 76 A N 1.662 124.459 122.820 -0.039 0.000 2.070 76 A HA 0.101 4.421 4.320 0.000 0.000 0.220 76 A C 0.953 178.508 177.584 -0.047 0.000 1.159 76 A CA 0.848 52.861 52.037 -0.040 0.000 0.656 76 A CB -0.427 18.556 19.000 -0.028 0.000 0.800 76 A HN 0.850 nan 8.150 nan 0.000 0.453 77 Q N -0.643 119.129 119.800 -0.047 0.000 2.397 77 Q HA 0.561 4.901 4.340 0.000 0.000 0.275 77 Q C -1.153 174.811 176.000 -0.059 0.000 1.090 77 Q CA -0.544 55.227 55.803 -0.054 0.000 0.809 77 Q CB 2.316 31.028 28.738 -0.043 0.000 1.362 77 Q HN 0.369 nan 8.270 nan 0.000 0.431 78 S N -0.183 115.473 115.700 -0.074 0.000 2.570 78 S HA 0.373 4.843 4.470 0.000 0.000 0.286 78 S C -0.093 174.466 174.600 -0.069 0.000 1.099 78 S CA -0.841 57.315 58.200 -0.075 0.000 0.913 78 S CB 1.703 64.839 63.200 -0.107 0.000 1.085 78 S HN 0.596 nan 8.310 nan 0.000 0.480 79 E N 0.283 120.451 120.200 -0.053 0.000 2.285 79 E HA 0.128 4.478 4.350 0.000 0.000 0.194 79 E C 0.413 176.982 176.600 -0.052 0.000 0.997 79 E CA 0.436 56.809 56.400 -0.044 0.000 0.845 79 E CB 0.163 29.845 29.700 -0.029 0.000 0.782 79 E HN 0.448 nan 8.360 nan 0.000 0.491 80 V N 1.188 121.062 119.914 -0.067 0.000 2.459 80 V HA 0.193 4.313 4.120 0.000 0.000 0.295 80 V C -0.717 175.285 176.094 -0.154 0.000 1.029 80 V CA -1.010 61.241 62.300 -0.081 0.000 0.874 80 V CB 1.649 33.442 31.823 -0.050 0.000 0.985 80 V HN 0.044 nan 8.190 nan 0.000 0.438 81 Q N 4.807 124.490 119.800 -0.196 0.000 2.315 81 Q HA 0.270 4.610 4.340 0.000 0.000 0.289 81 Q C -1.139 174.544 176.000 -0.529 0.000 1.044 81 Q CA 0.788 56.373 55.803 -0.364 0.000 0.920 81 Q CB 0.642 29.125 28.738 -0.425 0.000 1.214 81 Q HN 0.739 nan 8.270 nan 0.000 0.392 82 L N 4.525 125.428 121.223 -0.533 0.000 2.322 82 L HA 0.452 4.792 4.340 0.000 0.000 0.279 82 L C -0.912 175.604 176.870 -0.590 0.000 1.036 82 L CA -0.950 53.589 54.840 -0.501 0.000 0.807 82 L CB 0.899 42.719 42.059 -0.399 0.000 1.226 82 L HN 0.691 nan 8.230 nan 0.000 0.433 83 Y N 0.429 120.675 120.300 -0.090 0.000 2.393 83 Y HA 0.276 4.827 4.550 0.000 0.000 0.341 83 Y C 0.264 176.135 175.900 -0.049 0.000 0.988 83 Y CA -0.795 57.271 58.100 -0.056 0.000 1.078 83 Y CB 1.373 39.809 38.460 -0.039 0.000 1.203 83 Y HN 0.484 nan 8.280 nan 0.000 0.453 84 E N 2.524 122.784 120.200 0.101 0.000 2.376 84 E HA -0.069 4.281 4.350 0.000 0.000 0.266 84 E C -0.451 176.185 176.600 0.059 0.000 1.009 84 E CA -0.223 56.206 56.400 0.050 0.000 0.902 84 E CB 0.499 30.219 29.700 0.032 0.000 0.972 84 E HN 0.546 nan 8.360 nan 0.000 0.439 85 N N 3.407 122.131 118.700 0.041 0.000 2.401 85 N HA 0.058 4.798 4.740 0.000 0.000 0.255 85 N C 0.276 175.796 175.510 0.016 0.000 1.110 85 N CA 0.238 53.308 53.050 0.033 0.000 0.949 85 N CB 1.241 39.751 38.487 0.038 0.000 1.110 85 N HN 0.522 nan 8.380 nan 0.000 0.490 86 A N 4.128 126.954 122.820 0.010 0.000 2.024 86 A HA -0.111 4.209 4.320 0.000 0.000 0.220 86 A C 2.091 179.672 177.584 -0.005 0.000 1.164 86 A CA 1.758 53.794 52.037 -0.003 0.000 0.643 86 A CB -0.734 18.261 19.000 -0.009 0.000 0.806 86 A HN 0.770 nan 8.150 nan 0.000 0.451 87 A N 0.002 122.825 122.820 0.005 0.000 1.948 87 A HA 0.073 4.393 4.320 0.000 0.000 0.220 87 A C 2.486 180.075 177.584 0.010 0.000 1.177 87 A CA 2.203 54.247 52.037 0.012 0.000 0.636 87 A CB -0.992 18.020 19.000 0.020 0.000 0.815 87 A HN 1.069 nan 8.150 nan 0.000 0.449 88 A N -0.235 122.585 122.820 -0.000 0.000 1.851 88 A HA -0.218 4.102 4.320 0.000 0.000 0.216 88 A C 2.134 179.676 177.584 -0.070 0.000 1.195 88 A CA 1.916 53.944 52.037 -0.014 0.000 0.622 88 A CB -0.563 18.428 19.000 -0.015 0.000 0.831 88 A HN 0.589 nan 8.150 nan 0.000 0.444 89 E N 0.523 120.657 120.200 -0.111 0.000 2.106 89 E HA -0.125 4.225 4.350 0.000 0.000 0.192 89 E C 1.163 177.740 176.600 -0.039 0.000 0.984 89 E CA 0.260 56.539 56.400 -0.202 0.000 0.806 89 E CB -0.121 29.484 29.700 -0.157 0.000 0.750 89 E HN 0.563 nan 8.360 nan 0.000 0.458 94 I N 0.056 120.716 120.570 0.150 0.000 3.334 94 I HA 0.204 4.374 4.170 0.000 0.000 0.282 94 I C 0.042 175.938 176.117 -0.368 0.000 1.313 94 I CA 0.979 62.210 61.300 -0.115 0.000 1.396 94 I CB -0.924 36.995 38.000 -0.135 0.000 1.054 94 I HN 0.193 nan 8.210 nan 0.000 0.495 95 H N 0.000 119.140 119.070 0.116 0.000 2.539 95 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 95 H CA 0.000 56.156 56.048 0.180 0.000 1.023 95 H CB 0.000 30.014 29.762 0.419 0.000 1.292 95 H HN 0.000 nan 8.280 nan 0.000 0.496