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 3g1g_1_A DATA FIRST_RESID 151 DATA SEQUENCE GPWADIMQGP SESFVDFANR LIKAVEGSDL PPSARAPVII DCFRQKSQPD DATA SEQUENCE IQQLIRTAPS TLTTPGEIIK YVLDRQK 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 151 G HA2 0.000 nan 3.960 nan 0.000 0.000 151 G HA3 0.000 3.945 3.960 -0.026 0.000 0.000 151 G C 0.000 174.363 174.900 -0.895 0.000 0.000 151 G CA 0.000 44.500 45.100 -1.000 0.000 0.000 152 P HA -0.019 nan 4.420 nan 0.000 0.228 152 P C 1.074 178.346 177.300 -0.047 0.000 1.151 152 P CA 1.259 64.270 63.100 -0.148 0.000 0.770 152 P CB -0.032 31.692 31.700 0.041 0.000 0.786 153 W N -1.229 120.067 121.300 -0.007 0.000 3.211 153 W HA 0.627 5.291 4.660 0.005 0.000 0.292 153 W C 1.605 178.134 176.519 0.017 0.000 1.268 153 W CA 0.331 57.672 57.345 -0.006 0.000 1.702 153 W CB -1.101 28.341 29.460 -0.030 0.000 1.092 153 W HN -0.160 nan 8.180 nan 0.000 0.643 154 A N 0.819 123.328 122.820 -0.519 0.000 2.121 154 A HA -0.110 4.194 4.320 -0.026 0.000 0.218 154 A C 1.255 178.798 177.584 -0.069 0.000 1.154 154 A CA 1.676 53.509 52.037 -0.340 0.000 0.679 154 A CB -0.517 18.196 19.000 -0.479 0.000 0.795 154 A HN 0.190 nan 8.150 nan 0.000 0.458 155 D N -0.569 119.811 120.400 -0.034 0.000 2.342 155 D HA 0.226 4.851 4.640 -0.026 0.000 0.221 155 D C -0.024 176.333 176.300 0.094 0.000 1.101 155 D CA 0.064 54.078 54.000 0.024 0.000 0.837 155 D CB 0.062 40.862 40.800 0.001 0.000 0.938 155 D HN 0.402 nan 8.370 nan 0.000 0.508 156 I N 1.143 121.809 120.570 0.160 0.000 2.371 156 I HA 0.248 4.403 4.170 -0.026 0.000 0.290 156 I C 0.067 176.412 176.117 0.380 0.000 1.028 156 I CA 0.081 61.529 61.300 0.247 0.000 1.345 156 I CB 0.709 38.854 38.000 0.243 0.000 1.407 156 I HN -0.311 nan 8.210 nan 0.000 0.501 157 M N 5.234 125.028 119.600 0.324 0.000 2.531 157 M HA 0.281 4.746 4.480 -0.026 0.000 0.286 157 M C -0.624 175.594 176.300 -0.136 0.000 1.232 157 M CA -0.564 54.804 55.300 0.113 0.000 0.877 157 M CB 2.552 35.170 32.600 0.029 0.000 1.726 157 M HN 0.440 nan 8.290 nan 0.000 0.463 158 Q N 1.339 120.672 119.800 -0.777 0.000 2.281 158 Q HA 0.342 4.666 4.340 -0.026 0.000 0.267 158 Q C 0.098 175.966 176.000 -0.220 0.000 1.053 158 Q CA -0.220 55.169 55.803 -0.690 0.000 0.905 158 Q CB 0.865 29.029 28.738 -0.958 0.000 1.195 158 Q HN 0.892 nan 8.270 nan 0.000 0.398 159 G N 4.601 113.359 108.800 -0.069 0.000 2.554 159 G HA2 0.061 4.006 3.960 -0.026 0.000 0.238 159 G HA3 0.061 4.006 3.960 -0.026 0.000 0.238 159 G C -1.528 173.355 174.900 -0.028 0.000 1.259 159 G CA -0.960 44.125 45.100 -0.025 0.000 0.843 159 G HN 0.648 nan 8.290 nan 0.000 0.582 160 P HA -0.085 nan 4.420 nan 0.000 0.222 160 P C 1.113 178.410 177.300 -0.004 0.000 1.147 160 P CA 1.542 64.632 63.100 -0.015 0.000 0.790 160 P CB 0.351 32.044 31.700 -0.011 0.000 0.780 161 S N -2.343 113.359 115.700 0.004 0.000 2.741 161 S HA 0.221 4.676 4.470 -0.026 0.000 0.247 161 S C 0.158 174.771 174.600 0.022 0.000 1.050 161 S CA -0.637 57.570 58.200 0.011 0.000 1.025 161 S CB -0.313 62.893 63.200 0.010 0.000 0.897 161 S HN 0.020 nan 8.310 nan 0.000 0.508 162 E N 2.482 122.698 120.200 0.027 0.000 2.175 162 E HA 0.432 4.766 4.350 -0.026 0.000 0.278 162 E C -0.094 176.548 176.600 0.070 0.000 0.969 162 E CA -0.459 55.971 56.400 0.050 0.000 0.796 162 E CB 1.237 30.975 29.700 0.063 0.000 1.104 162 E HN 0.543 nan 8.360 nan 0.000 0.395 163 S N 3.444 119.190 115.700 0.078 0.000 2.584 163 S HA -0.008 4.447 4.470 -0.026 0.000 0.270 163 S C 0.832 175.529 174.600 0.162 0.000 1.346 163 S CA -0.615 57.647 58.200 0.103 0.000 1.018 163 S CB 0.602 63.849 63.200 0.078 0.000 0.899 163 S HN 0.640 nan 8.310 nan 0.000 0.542 164 F N 2.022 122.004 119.950 0.054 0.000 2.134 164 F HA -0.064 4.447 4.527 -0.027 0.000 0.299 164 F C 2.133 177.985 175.800 0.086 0.000 1.097 164 F CA 1.468 59.524 58.000 0.094 0.000 1.264 164 F CB -0.774 38.227 39.000 0.001 0.000 1.001 164 F HN 0.432 nan 8.300 nan 0.000 0.479 165 V N 0.647 120.555 119.914 -0.011 0.000 2.282 165 V HA -0.361 3.743 4.120 -0.026 0.000 0.249 165 V C 2.179 178.203 176.094 -0.116 0.000 1.057 165 V CA 2.375 64.615 62.300 -0.100 0.000 1.032 165 V CB -0.719 31.107 31.823 0.005 0.000 0.645 165 V HN 0.320 nan 8.190 nan 0.000 0.447 166 D N -0.781 119.601 120.400 -0.029 0.000 2.117 166 D HA -0.154 4.471 4.640 -0.026 0.000 0.198 166 D C 1.898 178.198 176.300 0.000 0.000 0.982 166 D CA 1.326 55.323 54.000 -0.006 0.000 0.828 166 D CB -0.315 40.507 40.800 0.036 0.000 0.967 166 D HN 0.492 nan 8.370 nan 0.000 0.464 167 F N 2.073 121.949 119.950 -0.123 0.000 2.095 167 F HA -0.173 4.336 4.527 -0.030 0.000 0.298 167 F C 2.176 177.889 175.800 -0.146 0.000 1.104 167 F CA 1.744 59.674 58.000 -0.116 0.000 1.232 167 F CB -0.518 38.420 39.000 -0.104 0.000 0.987 167 F HN -0.061 nan 8.300 nan 0.000 0.475 168 A N 0.844 123.231 122.820 -0.722 0.000 1.908 168 A HA -0.252 4.052 4.320 -0.026 0.000 0.218 168 A C 2.077 179.478 177.584 -0.306 0.000 1.181 168 A CA 2.034 53.704 52.037 -0.611 0.000 0.627 168 A CB -1.089 17.504 19.000 -0.678 0.000 0.818 168 A HN 0.566 nan 8.150 nan 0.000 0.445 169 N N -0.188 118.380 118.700 -0.221 0.000 2.166 169 N HA -0.129 4.596 4.740 -0.026 0.000 0.186 169 N C 1.805 177.248 175.510 -0.111 0.000 1.019 169 N CA 1.400 54.375 53.050 -0.125 0.000 0.856 169 N CB -0.423 38.017 38.487 -0.077 0.000 0.993 169 N HN 0.575 nan 8.380 nan 0.000 0.426 170 R N 0.133 120.563 120.500 -0.117 0.000 2.090 170 R HA -0.010 4.314 4.340 -0.026 0.000 0.228 170 R C 2.032 178.278 176.300 -0.090 0.000 1.110 170 R CA 0.515 56.575 56.100 -0.067 0.000 0.973 170 R CB -0.465 29.828 30.300 -0.011 0.000 0.869 170 R HN 0.134 nan 8.270 nan 0.000 0.440 171 L N 1.375 122.473 121.223 -0.208 0.000 2.017 171 L HA -0.110 4.214 4.340 -0.026 0.000 0.208 171 L C 2.037 178.807 176.870 -0.166 0.000 1.073 171 L CA 1.630 56.348 54.840 -0.203 0.000 0.745 171 L CB -0.301 41.505 42.059 -0.421 0.000 0.894 171 L HN 0.071 nan 8.230 nan 0.000 0.432 172 I N -0.552 119.910 120.570 -0.180 0.000 2.179 172 I HA -0.326 3.829 4.170 -0.026 0.000 0.242 172 I C 2.475 178.526 176.117 -0.110 0.000 1.088 172 I CA 1.433 62.638 61.300 -0.157 0.000 1.357 172 I CB -0.425 37.504 38.000 -0.119 0.000 1.051 172 I HN 0.260 nan 8.210 nan 0.000 0.409 173 K N 0.868 121.223 120.400 -0.075 0.000 2.032 173 K HA -0.192 4.113 4.320 -0.026 0.000 0.209 173 K C 2.293 178.884 176.600 -0.016 0.000 1.048 173 K CA 1.692 57.955 56.287 -0.040 0.000 0.927 173 K CB -0.372 32.112 32.500 -0.026 0.000 0.712 173 K HN 0.328 nan 8.250 nan 0.000 0.441 174 A N 1.116 123.942 122.820 0.009 0.000 1.908 174 A HA -0.134 4.171 4.320 -0.026 0.000 0.218 174 A C 2.405 180.044 177.584 0.092 0.000 1.181 174 A CA 1.541 53.629 52.037 0.084 0.000 0.627 174 A CB -0.663 18.431 19.000 0.158 0.000 0.818 174 A HN 0.091 nan 8.150 nan 0.000 0.445 175 V N -0.026 119.861 119.914 -0.045 0.000 2.358 175 V HA -0.238 3.867 4.120 -0.026 0.000 0.246 175 V C 2.391 178.392 176.094 -0.155 0.000 1.047 175 V CA 2.189 64.350 62.300 -0.232 0.000 1.035 175 V CB -0.774 30.763 31.823 -0.476 0.000 0.658 175 V HN 0.631 nan 8.190 nan 0.000 0.452 176 E N 0.353 120.488 120.200 -0.108 0.000 2.072 176 E HA -0.130 4.205 4.350 -0.026 0.000 0.191 176 E C 2.225 178.805 176.600 -0.033 0.000 0.985 176 E CA 1.190 57.544 56.400 -0.077 0.000 0.801 176 E CB -0.392 29.267 29.700 -0.068 0.000 0.750 176 E HN 0.631 nan 8.360 nan 0.000 0.452 177 G N 1.237 110.034 108.800 -0.005 0.000 2.744 177 G HA2 -0.122 3.823 3.960 -0.026 0.000 0.211 177 G HA3 -0.122 3.823 3.960 -0.026 0.000 0.211 177 G C 0.808 175.735 174.900 0.044 0.000 1.143 177 G CA 0.438 45.549 45.100 0.017 0.000 0.788 177 G HN 0.270 nan 8.290 nan 0.000 0.534 178 S N -0.258 115.484 115.700 0.070 0.000 2.661 178 S HA 0.216 4.671 4.470 -0.026 0.000 0.265 178 S C 0.446 175.095 174.600 0.081 0.000 1.225 178 S CA -0.359 57.919 58.200 0.131 0.000 0.986 178 S CB 1.179 64.559 63.200 0.299 0.000 1.008 178 S HN 0.047 nan 8.310 nan 0.000 0.565 179 D N 0.238 120.701 120.400 0.105 0.000 2.325 179 D HA 0.230 4.854 4.640 -0.026 0.000 0.225 179 D C 0.133 176.471 176.300 0.063 0.000 1.096 179 D CA 0.013 54.054 54.000 0.067 0.000 0.844 179 D CB -0.327 40.508 40.800 0.059 0.000 0.925 179 D HN 0.396 nan 8.370 nan 0.000 0.513 180 L N 1.919 123.181 121.223 0.064 0.000 2.525 180 L HA 0.041 4.366 4.340 -0.026 0.000 0.278 180 L C -1.818 175.035 176.870 -0.029 0.000 1.218 180 L CA -1.150 53.690 54.840 -0.001 0.000 0.878 180 L CB -0.102 41.876 42.059 -0.134 0.000 1.127 180 L HN -0.286 nan 8.230 nan 0.000 0.492 181 P HA -0.006 nan 4.420 nan 0.000 0.264 181 P C -2.004 175.262 177.300 -0.058 0.000 1.183 181 P CA -0.810 62.271 63.100 -0.032 0.000 0.763 181 P CB 0.171 31.856 31.700 -0.026 0.000 0.807 182 P HA -0.219 nan 4.420 nan 0.000 0.217 182 P C 1.447 178.702 177.300 -0.075 0.000 1.148 182 P CA 1.739 64.800 63.100 -0.065 0.000 0.828 182 P CB -0.173 31.499 31.700 -0.047 0.000 0.783 183 S N -1.075 114.589 115.700 -0.060 0.000 2.481 183 S HA 0.020 4.474 4.470 -0.026 0.000 0.231 183 S C 1.883 176.438 174.600 -0.074 0.000 0.996 183 S CA 0.820 58.984 58.200 -0.059 0.000 0.942 183 S CB -1.012 62.163 63.200 -0.042 0.000 0.768 183 S HN 0.101 nan 8.310 nan 0.000 0.520 184 A N 1.355 124.123 122.820 -0.087 0.000 2.218 184 A HA 0.300 4.605 4.320 -0.026 0.000 0.209 184 A C 2.213 179.689 177.584 -0.180 0.000 1.168 184 A CA 0.070 52.040 52.037 -0.112 0.000 0.804 184 A CB -0.291 18.653 19.000 -0.094 0.000 0.834 184 A HN 0.541 nan 8.150 nan 0.000 0.482 185 R N -0.168 120.218 120.500 -0.190 0.000 2.062 185 R HA -0.025 4.299 4.340 -0.026 0.000 0.231 185 R C 2.543 178.688 176.300 -0.258 0.000 1.136 185 R CA 1.304 57.248 56.100 -0.260 0.000 0.948 185 R CB -0.456 29.718 30.300 -0.211 0.000 0.845 185 R HN 0.440 nan 8.270 nan 0.000 0.430 186 A N 1.726 124.434 122.820 -0.187 0.000 1.865 186 A HA -0.097 4.208 4.320 -0.026 0.000 0.217 186 A C -0.448 177.023 177.584 -0.189 0.000 1.191 186 A CA 1.299 53.230 52.037 -0.177 0.000 0.623 186 A CB -1.511 17.422 19.000 -0.111 0.000 0.826 186 A HN 0.173 nan 8.150 nan 0.000 0.444 187 P HA -0.122 nan 4.420 nan 0.000 0.215 187 P C 1.705 178.907 177.300 -0.163 0.000 1.157 187 P CA 1.516 64.540 63.100 -0.127 0.000 0.874 187 P CB -0.234 31.410 31.700 -0.093 0.000 0.790 188 V N -0.462 119.320 119.914 -0.220 0.000 2.343 188 V HA -0.227 3.878 4.120 -0.026 0.000 0.247 188 V C 2.450 178.335 176.094 -0.349 0.000 1.051 188 V CA 1.593 63.728 62.300 -0.275 0.000 1.036 188 V CB -1.102 30.459 31.823 -0.438 0.000 0.654 188 V HN 0.027 nan 8.190 nan 0.000 0.451 189 I N -0.332 119.967 120.570 -0.451 0.000 2.179 189 I HA -0.266 3.888 4.170 -0.026 0.000 0.242 189 I C 2.268 177.910 176.117 -0.791 0.000 1.088 189 I CA 1.873 62.799 61.300 -0.622 0.000 1.357 189 I CB -0.326 37.292 38.000 -0.636 0.000 1.051 189 I HN 0.223 nan 8.210 nan 0.000 0.409 190 I N 0.565 120.808 120.570 -0.544 0.000 2.286 190 I HA -0.309 3.846 4.170 -0.026 0.000 0.248 190 I C 2.196 178.263 176.117 -0.085 0.000 1.115 190 I CA 1.634 62.743 61.300 -0.319 0.000 1.392 190 I CB -0.423 37.520 38.000 -0.094 0.000 1.065 190 I HN 0.274 nan 8.210 nan 0.000 0.418 191 D N 0.336 120.685 120.400 -0.085 0.000 2.117 191 D HA -0.186 4.439 4.640 -0.026 0.000 0.197 191 D C 2.220 178.572 176.300 0.088 0.000 0.987 191 D CA 1.349 55.359 54.000 0.017 0.000 0.829 191 D CB 0.001 40.808 40.800 0.011 0.000 0.961 191 D HN 0.330 nan 8.370 nan 0.000 0.460 192 C N -0.036 119.293 119.300 0.048 0.000 2.425 192 C HA -0.087 4.357 4.460 -0.026 0.000 0.277 192 C C 2.406 177.646 174.990 0.416 0.000 1.280 192 C CA 0.050 59.179 59.018 0.185 0.000 1.744 192 C CB -1.403 26.411 27.740 0.123 0.000 1.989 192 C HN 0.345 nan 8.230 nan 0.000 0.491 193 F N 1.447 121.560 119.950 0.271 0.000 2.126 193 F HA -0.118 4.393 4.527 -0.025 0.000 0.299 193 F C 2.573 178.557 175.800 0.307 0.000 1.096 193 F CA 1.293 59.548 58.000 0.425 0.000 1.255 193 F CB -1.134 38.101 39.000 0.392 0.000 0.997 193 F HN 0.264 nan 8.300 nan 0.000 0.479 194 R N -0.411 120.325 120.500 0.394 0.000 2.092 194 R HA -0.120 4.204 4.340 -0.026 0.000 0.231 194 R C 2.059 178.471 176.300 0.186 0.000 1.119 194 R CA 1.052 57.291 56.100 0.233 0.000 0.970 194 R CB -0.180 30.213 30.300 0.155 0.000 0.864 194 R HN 0.316 nan 8.270 nan 0.000 0.440 195 Q N -0.360 119.561 119.800 0.202 0.000 2.339 195 Q HA 0.044 4.369 4.340 -0.026 0.000 0.205 195 Q C 1.141 177.230 176.000 0.148 0.000 0.925 195 Q CA 0.813 56.707 55.803 0.152 0.000 0.898 195 Q CB 0.629 29.453 28.738 0.144 0.000 1.013 195 Q HN 0.097 nan 8.270 nan 0.000 0.504 196 K N -0.049 120.482 120.400 0.218 0.000 2.402 196 K HA 0.291 4.596 4.320 -0.026 0.000 0.204 196 K C 0.519 177.090 176.600 -0.049 0.000 1.056 196 K CA -0.015 56.371 56.287 0.166 0.000 1.069 196 K CB 1.260 33.960 32.500 0.333 0.000 0.888 196 K HN -0.098 nan 8.250 nan 0.000 0.546 197 S N 1.752 117.460 115.700 0.014 0.000 2.645 197 S HA 0.177 4.632 4.470 -0.026 0.000 0.266 197 S C 0.427 174.947 174.600 -0.133 0.000 1.258 197 S CA -0.524 57.578 58.200 -0.163 0.000 0.990 197 S CB 0.905 64.200 63.200 0.158 0.000 0.967 197 S HN 0.086 nan 8.310 nan 0.000 0.556 198 Q N 1.640 121.355 119.800 -0.141 0.000 2.386 198 Q HA 0.056 4.381 4.340 -0.026 0.000 0.282 198 Q C -1.496 174.474 176.000 -0.049 0.000 1.050 198 Q CA -1.199 54.554 55.803 -0.084 0.000 0.918 198 Q CB 0.004 28.704 28.738 -0.063 0.000 1.266 198 Q HN 0.362 nan 8.270 nan 0.000 0.423 199 P HA -0.167 nan 4.420 nan 0.000 0.218 199 P C 0.697 177.982 177.300 -0.025 0.000 1.149 199 P CA 1.299 64.386 63.100 -0.022 0.000 0.817 199 P CB 0.143 31.833 31.700 -0.016 0.000 0.785 200 D N -0.248 120.131 120.400 -0.035 0.000 2.178 200 D HA -0.131 4.494 4.640 -0.026 0.000 0.202 200 D C 1.810 178.070 176.300 -0.067 0.000 0.974 200 D CA 0.868 54.843 54.000 -0.042 0.000 0.841 200 D CB -0.808 39.967 40.800 -0.042 0.000 0.953 200 D HN 0.072 nan 8.370 nan 0.000 0.478 201 I N 1.164 121.680 120.570 -0.090 0.000 2.252 201 I HA -0.201 3.954 4.170 -0.026 0.000 0.245 201 I C 2.581 178.631 176.117 -0.112 0.000 1.102 201 I CA 0.889 62.087 61.300 -0.169 0.000 1.385 201 I CB -1.166 36.696 38.000 -0.230 0.000 1.064 201 I HN 0.100 nan 8.210 nan 0.000 0.414 202 Q N 0.026 119.802 119.800 -0.039 0.000 2.112 202 Q HA -0.297 4.028 4.340 -0.026 0.000 0.206 202 Q C 2.250 178.253 176.000 0.006 0.000 0.987 202 Q CA 1.859 57.668 55.803 0.009 0.000 0.858 202 Q CB -0.179 28.574 28.738 0.025 0.000 0.905 202 Q HN 0.399 nan 8.270 nan 0.000 0.420 203 Q N 0.765 120.560 119.800 -0.007 0.000 2.079 203 Q HA -0.081 4.243 4.340 -0.026 0.000 0.200 203 Q C 1.810 177.817 176.000 0.012 0.000 0.974 203 Q CA 1.085 56.889 55.803 0.002 0.000 0.840 203 Q CB -0.298 28.437 28.738 -0.005 0.000 0.898 203 Q HN 0.402 nan 8.270 nan 0.000 0.430 204 L N -0.354 120.867 121.223 -0.004 0.000 1.989 204 L HA -0.213 4.112 4.340 -0.026 0.000 0.211 204 L C 2.109 179.050 176.870 0.118 0.000 1.071 204 L CA 1.454 56.313 54.840 0.033 0.000 0.749 204 L CB -0.267 41.761 42.059 -0.053 0.000 0.890 204 L HN 0.329 nan 8.230 nan 0.000 0.431 205 I N -0.944 119.652 120.570 0.043 0.000 2.286 205 I HA -0.324 3.830 4.170 -0.026 0.000 0.248 205 I C 2.604 178.729 176.117 0.013 0.000 1.115 205 I CA 0.991 62.311 61.300 0.032 0.000 1.392 205 I CB -0.380 37.640 38.000 0.034 0.000 1.065 205 I HN 0.230 nan 8.210 nan 0.000 0.418 206 R N 0.448 120.963 120.500 0.025 0.000 2.154 206 R HA -0.190 4.134 4.340 -0.026 0.000 0.248 206 R C 2.049 178.352 176.300 0.005 0.000 1.155 206 R CA 2.104 58.214 56.100 0.016 0.000 0.979 206 R CB -0.319 29.993 30.300 0.020 0.000 0.869 206 R HN 0.529 nan 8.270 nan 0.000 0.452 207 T N -3.241 111.327 114.554 0.023 0.000 3.069 207 T HA 0.379 4.713 4.350 -0.026 0.000 0.252 207 T C 0.483 175.169 174.700 -0.024 0.000 1.053 207 T CA 0.001 62.117 62.100 0.027 0.000 0.964 207 T CB 0.515 69.425 68.868 0.069 0.000 1.005 207 T HN 0.162 nan 8.240 nan 0.000 0.532 208 A N 3.362 126.078 122.820 -0.173 0.000 2.477 208 A HA 0.527 4.831 4.320 -0.026 0.000 0.246 208 A C -1.951 175.452 177.584 -0.302 0.000 1.078 208 A CA -1.268 50.434 52.037 -0.558 0.000 0.770 208 A CB -0.357 18.131 19.000 -0.853 0.000 1.011 208 A HN 0.303 nan 8.150 nan 0.000 0.494 209 P HA 0.005 nan 4.420 nan 0.000 0.264 209 P C 0.835 178.061 177.300 -0.122 0.000 1.183 209 P CA 0.471 63.487 63.100 -0.140 0.000 0.763 209 P CB 0.684 32.324 31.700 -0.100 0.000 0.807 210 S N 0.329 115.986 115.700 -0.072 0.000 2.607 210 S HA -0.082 4.373 4.470 -0.026 0.000 0.224 210 S C 1.293 175.869 174.600 -0.040 0.000 0.969 210 S CA 0.909 59.077 58.200 -0.052 0.000 0.927 210 S CB -1.182 61.997 63.200 -0.034 0.000 0.772 210 S HN 0.556 nan 8.310 nan 0.000 0.533 211 T N 0.395 114.925 114.554 -0.041 0.000 3.072 211 T HA 0.236 4.570 4.350 -0.026 0.000 0.266 211 T C 0.693 175.376 174.700 -0.027 0.000 1.127 211 T CA 0.081 62.164 62.100 -0.028 0.000 1.107 211 T CB -0.599 68.257 68.868 -0.020 0.000 0.910 211 T HN 0.425 nan 8.240 nan 0.000 0.513 212 L N 3.460 124.654 121.223 -0.047 0.000 2.356 212 L HA 0.328 4.652 4.340 -0.026 0.000 0.282 212 L C 1.151 178.014 176.870 -0.013 0.000 1.132 212 L CA -0.316 54.504 54.840 -0.033 0.000 0.923 212 L CB 0.089 42.100 42.059 -0.080 0.000 1.278 212 L HN 0.348 nan 8.230 nan 0.000 0.436 213 T N -3.507 111.046 114.554 -0.002 0.000 3.040 213 T HA 0.076 4.410 4.350 -0.026 0.000 0.266 213 T C 0.690 175.389 174.700 -0.002 0.000 1.005 213 T CA -0.220 61.877 62.100 -0.005 0.000 0.906 213 T CB 0.145 69.004 68.868 -0.015 0.000 1.082 213 T HN 0.470 nan 8.240 nan 0.000 0.531 214 T N -0.367 114.198 114.554 0.019 0.000 2.902 214 T HA 0.506 4.840 4.350 -0.026 0.000 0.283 214 T C -2.135 172.612 174.700 0.077 0.000 1.009 214 T CA -1.905 60.209 62.100 0.022 0.000 1.051 214 T CB 1.813 70.695 68.868 0.023 0.000 0.999 214 T HN -0.277 nan 8.240 nan 0.000 0.474 215 P HA -0.043 nan 4.420 nan 0.000 0.216 215 P C 1.855 179.321 177.300 0.277 0.000 1.153 215 P CA 1.350 64.578 63.100 0.213 0.000 0.858 215 P CB -0.326 31.404 31.700 0.050 0.000 0.789 216 G N -0.082 108.806 108.800 0.146 0.000 2.440 216 G HA2 -0.270 3.675 3.960 -0.026 0.000 0.218 216 G HA3 -0.270 3.675 3.960 -0.026 0.000 0.218 216 G C 1.465 176.445 174.900 0.134 0.000 1.154 216 G CA 0.751 45.924 45.100 0.122 0.000 0.767 216 G HN 0.289 nan 8.290 nan 0.000 0.552 217 E N -0.128 120.145 120.200 0.122 0.000 2.072 217 E HA -0.065 4.269 4.350 -0.026 0.000 0.191 217 E C 2.561 179.260 176.600 0.164 0.000 0.985 217 E CA 0.531 57.002 56.400 0.119 0.000 0.801 217 E CB -0.059 29.688 29.700 0.079 0.000 0.750 217 E HN 0.319 nan 8.360 nan 0.000 0.452 218 I N 1.007 121.698 120.570 0.201 0.000 2.179 218 I HA -0.254 3.900 4.170 -0.026 0.000 0.242 218 I C 2.400 178.667 176.117 0.249 0.000 1.088 218 I CA 1.301 62.743 61.300 0.236 0.000 1.357 218 I CB -0.858 37.366 38.000 0.373 0.000 1.051 218 I HN 0.166 nan 8.210 nan 0.000 0.409 219 I N 0.736 121.475 120.570 0.282 0.000 2.151 219 I HA -0.347 3.807 4.170 -0.026 0.000 0.243 219 I C 2.714 178.942 176.117 0.186 0.000 1.080 219 I CA 1.545 63.016 61.300 0.284 0.000 1.339 219 I CB -0.466 37.650 38.000 0.192 0.000 1.039 219 I HN 0.223 nan 8.210 nan 0.000 0.409 220 K N 0.255 120.746 120.400 0.152 0.000 2.026 220 K HA -0.267 4.037 4.320 -0.026 0.000 0.208 220 K C 2.405 179.063 176.600 0.098 0.000 1.048 220 K CA 1.864 58.216 56.287 0.108 0.000 0.929 220 K CB -0.353 32.207 32.500 0.100 0.000 0.713 220 K HN 0.230 nan 8.250 nan 0.000 0.439 221 Y N 1.225 121.531 120.300 0.011 0.000 2.165 221 Y HA -0.269 4.265 4.550 -0.026 0.000 0.286 221 Y C 1.948 177.811 175.900 -0.063 0.000 1.155 221 Y CA 1.553 59.642 58.100 -0.018 0.000 1.164 221 Y CB -0.250 38.202 38.460 -0.014 0.000 0.978 221 Y HN -0.153 nan 8.280 nan 0.000 0.513 222 V N 0.267 120.173 119.914 -0.012 0.000 2.307 222 V HA -0.316 3.788 4.120 -0.026 0.000 0.245 222 V C 2.406 178.404 176.094 -0.160 0.000 1.045 222 V CA 2.025 64.206 62.300 -0.198 0.000 1.024 222 V CB -0.702 30.844 31.823 -0.462 0.000 0.651 222 V HN 0.437 nan 8.190 nan 0.000 0.449 223 L N -0.303 120.886 121.223 -0.057 0.000 2.046 223 L HA -0.180 4.145 4.340 -0.026 0.000 0.208 223 L C 2.356 179.181 176.870 -0.076 0.000 1.077 223 L CA 1.573 56.393 54.840 -0.032 0.000 0.747 223 L CB -0.767 41.305 42.059 0.022 0.000 0.896 223 L HN 0.323 nan 8.230 nan 0.000 0.432 224 D N -0.216 120.122 120.400 -0.104 0.000 2.144 224 D HA -0.186 4.439 4.640 -0.026 0.000 0.199 224 D C 2.300 178.490 176.300 -0.184 0.000 0.984 224 D CA 1.056 54.981 54.000 -0.126 0.000 0.834 224 D CB -0.056 40.667 40.800 -0.127 0.000 0.955 224 D HN 0.071 nan 8.370 nan 0.000 0.465 225 R N 0.412 120.738 120.500 -0.290 0.000 2.115 225 R HA 0.020 4.344 4.340 -0.026 0.000 0.226 225 R C 2.102 178.294 176.300 -0.180 0.000 1.100 225 R CA 1.011 56.931 56.100 -0.299 0.000 0.980 225 R CB 0.054 30.078 30.300 -0.459 0.000 0.875 225 R HN 0.189 nan 8.270 nan 0.000 0.445 226 Q N 0.160 119.873 119.800 -0.146 0.000 2.096 226 Q HA 0.026 4.351 4.340 -0.026 0.000 0.197 226 Q C 0.960 176.917 176.000 -0.072 0.000 0.964 226 Q CA 1.310 57.056 55.803 -0.095 0.000 0.838 226 Q CB -0.292 28.401 28.738 -0.075 0.000 0.906 226 Q HN 0.329 nan 8.270 nan 0.000 0.444 227 K N 0.000 120.360 120.400 -0.067 0.000 0.000 227 K HA 0.000 4.305 4.320 -0.026 0.000 0.000 227 K CA 0.000 56.258 56.287 -0.048 0.000 0.000 227 K CB 0.000 32.470 32.500 -0.049 0.000 0.000 227 K HN 0.000 nan 8.250 nan 0.000 0.000