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 1z56_1_B DATA FIRST_RESID 156 DATA SEQUENCE FEMADKLYKD ICCVNDSYRN IKESDSSNRN RVEQLARERE LLDKLLETRD DATA SEQUENCE ERTRAMMVTL LNEKKKKIRE LHEILR 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 156 F HA 0.000 nan 4.527 nan 0.000 0.000 156 F C 0.000 175.800 175.800 -0.001 0.000 0.000 156 F CA 0.000 57.995 58.000 -0.008 0.000 0.000 156 F CB 0.000 38.989 39.000 -0.018 0.000 0.000 157 E N 1.977 122.321 120.200 0.240 0.000 2.296 157 E HA 0.182 4.532 4.350 0.000 0.000 0.196 157 E C 0.693 177.381 176.600 0.147 0.000 1.143 157 E CA 0.334 56.825 56.400 0.151 0.000 1.145 157 E CB 0.077 29.840 29.700 0.105 0.000 1.215 157 E HN 0.353 nan 8.360 nan 0.000 0.447 158 M N -1.644 118.069 119.600 0.189 0.000 2.260 158 M HA 0.274 4.754 4.480 0.000 0.000 0.326 158 M C 1.560 177.859 176.300 -0.002 0.000 0.930 158 M CA 0.120 55.433 55.300 0.023 0.000 1.051 158 M CB 0.175 32.644 32.600 -0.219 0.000 1.748 158 M HN 0.183 nan 8.290 nan 0.000 0.606 159 A N 1.239 124.111 122.820 0.086 0.000 1.825 159 A HA -0.134 4.186 4.320 0.000 0.000 0.214 159 A C 1.662 179.231 177.584 -0.024 0.000 1.206 159 A CA 1.921 53.965 52.037 0.011 0.000 0.609 159 A CB -0.795 18.230 19.000 0.041 0.000 0.851 159 A HN 0.315 nan 8.150 nan 0.000 0.445 160 D N -0.347 120.087 120.400 0.057 0.000 2.292 160 D HA -0.176 4.464 4.640 0.000 0.000 0.205 160 D C 1.696 178.047 176.300 0.086 0.000 0.994 160 D CA 1.282 55.357 54.000 0.125 0.000 0.897 160 D CB -0.267 40.625 40.800 0.154 0.000 0.907 160 D HN 0.512 nan 8.370 nan 0.000 0.467 161 K N -0.142 120.275 120.400 0.029 0.000 2.077 161 K HA -0.181 4.139 4.320 0.000 0.000 0.213 161 K C 2.136 178.739 176.600 0.006 0.000 1.051 161 K CA 1.042 57.334 56.287 0.009 0.000 0.929 161 K CB -0.158 32.328 32.500 -0.023 0.000 0.715 161 K HN 0.192 nan 8.250 nan 0.000 0.451 162 L N -0.812 120.387 121.223 -0.040 0.000 2.056 162 L HA -0.159 4.181 4.340 0.000 0.000 0.207 162 L C 1.590 178.481 176.870 0.034 0.000 1.078 162 L CA 0.752 55.556 54.840 -0.059 0.000 0.749 162 L CB -0.348 41.618 42.059 -0.155 0.000 0.901 162 L HN 0.222 nan 8.230 nan 0.000 0.433 163 Y N 0.958 121.258 120.300 -0.001 0.000 2.572 163 Y HA -0.075 4.475 4.550 0.000 0.000 0.340 163 Y C 1.166 177.066 175.900 -0.001 0.000 1.224 163 Y CA 0.460 58.560 58.100 0.000 0.000 1.260 163 Y CB -0.926 37.538 38.460 0.007 0.000 1.078 163 Y HN 0.155 nan 8.280 nan 0.000 0.491 164 K N -0.829 119.661 120.400 0.149 0.000 2.706 164 K HA 0.092 4.412 4.320 0.000 0.000 0.203 164 K C 0.437 177.068 176.600 0.053 0.000 1.102 164 K CA -0.017 56.319 56.287 0.082 0.000 1.058 164 K CB 0.626 33.161 32.500 0.058 0.000 0.779 164 K HN 0.050 nan 8.250 nan 0.000 0.483 165 D N 1.190 121.625 120.400 0.059 0.000 2.103 165 D HA -0.123 4.517 4.640 0.000 0.000 0.199 165 D C 1.686 178.001 176.300 0.026 0.000 0.978 165 D CA 1.184 55.202 54.000 0.029 0.000 0.829 165 D CB -0.050 40.763 40.800 0.022 0.000 0.981 165 D HN 0.210 nan 8.370 nan 0.000 0.464 166 I N 0.507 121.099 120.570 0.037 0.000 2.444 166 I HA -0.358 3.812 4.170 0.000 0.000 0.264 166 I C 2.043 178.176 176.117 0.025 0.000 1.098 166 I CA 0.680 61.996 61.300 0.027 0.000 1.415 166 I CB -1.712 36.303 38.000 0.025 0.000 1.093 166 I HN 0.014 nan 8.210 nan 0.000 0.456 167 C N -0.217 119.098 119.300 0.026 0.000 6.329 167 C HA 0.005 4.465 4.460 0.000 0.000 0.194 167 C C 2.865 177.874 174.990 0.031 0.000 2.262 167 C CA 0.357 59.391 59.018 0.027 0.000 1.794 167 C CB -0.935 26.819 27.740 0.023 0.000 1.954 167 C HN 0.719 nan 8.230 nan 0.000 0.198 168 C N 1.241 120.559 119.300 0.029 0.000 2.375 168 C HA -0.129 4.331 4.460 0.000 0.000 0.274 168 C C 2.308 177.328 174.990 0.051 0.000 1.190 168 C CA 1.923 60.965 59.018 0.039 0.000 1.775 168 C CB -1.338 26.420 27.740 0.031 0.000 2.067 168 C HN 0.664 nan 8.230 nan 0.000 0.463 169 V N 0.501 120.426 119.914 0.019 0.000 3.630 169 V HA 0.069 4.189 4.120 0.000 0.000 0.273 169 V C 1.159 177.224 176.094 -0.048 0.000 1.248 169 V CA 1.302 63.585 62.300 -0.028 0.000 1.170 169 V CB -0.848 30.936 31.823 -0.066 0.000 0.899 169 V HN 0.515 nan 8.190 nan 0.000 0.457 170 N N -0.341 118.375 118.700 0.027 0.000 2.297 170 N HA 0.066 4.806 4.740 0.000 0.000 0.208 170 N C 1.081 176.663 175.510 0.119 0.000 1.176 170 N CA 0.496 53.583 53.050 0.061 0.000 0.882 170 N CB 0.521 39.028 38.487 0.032 0.000 1.134 170 N HN 0.371 nan 8.380 nan 0.000 0.489 171 D N -0.172 120.285 120.400 0.095 0.000 2.490 171 D HA -0.009 4.631 4.640 0.000 0.000 0.244 171 D C 1.693 178.046 176.300 0.088 0.000 0.979 171 D CA 0.812 54.861 54.000 0.080 0.000 0.924 171 D CB -0.398 40.432 40.800 0.049 0.000 1.075 171 D HN 0.149 nan 8.370 nan 0.000 0.488 172 S N -0.267 115.488 115.700 0.093 0.000 2.493 172 S HA -0.189 4.281 4.470 0.000 0.000 0.243 172 S C 1.839 176.522 174.600 0.138 0.000 0.991 172 S CA 0.604 58.858 58.200 0.090 0.000 0.957 172 S CB -0.359 62.891 63.200 0.082 0.000 0.756 172 S HN 0.187 nan 8.310 nan 0.000 0.521 173 Y N 1.957 122.260 120.300 0.005 0.000 2.230 173 Y HA 0.327 4.877 4.550 0.000 0.000 0.294 173 Y C 2.467 178.370 175.900 0.004 0.000 1.120 173 Y CA 0.568 58.671 58.100 0.005 0.000 1.129 173 Y CB -0.238 38.226 38.460 0.006 0.000 1.040 173 Y HN 0.139 nan 8.280 nan 0.000 0.519 174 R N 0.665 121.237 120.500 0.120 0.000 2.371 174 R HA -0.201 4.139 4.340 0.000 0.000 0.226 174 R C 1.772 178.066 176.300 -0.010 0.000 1.132 174 R CA 1.123 57.245 56.100 0.037 0.000 1.027 174 R CB -0.438 29.890 30.300 0.047 0.000 0.848 174 R HN 0.473 nan 8.270 nan 0.000 0.479 175 N N 1.230 119.920 118.700 -0.016 0.000 2.333 175 N HA -0.087 4.653 4.740 0.000 0.000 0.183 175 N C 1.820 177.274 175.510 -0.092 0.000 1.030 175 N CA 0.416 53.445 53.050 -0.036 0.000 0.867 175 N CB 0.010 38.493 38.487 -0.005 0.000 1.027 175 N HN 0.121 nan 8.380 nan 0.000 0.435 176 I N 1.837 122.305 120.570 -0.169 0.000 2.181 176 I HA -0.360 3.810 4.170 0.000 0.000 0.247 176 I C 1.728 177.720 176.117 -0.208 0.000 1.081 176 I CA 1.530 62.682 61.300 -0.246 0.000 1.340 176 I CB -0.273 37.415 38.000 -0.520 0.000 1.036 176 I HN 0.210 nan 8.210 nan 0.000 0.417 177 K N 0.613 120.884 120.400 -0.214 0.000 1.977 177 K HA -0.287 4.033 4.320 0.000 0.000 0.231 177 K C 1.735 178.282 176.600 -0.088 0.000 1.040 177 K CA 2.359 58.565 56.287 -0.135 0.000 1.029 177 K CB -0.562 31.886 32.500 -0.087 0.000 0.737 177 K HN 0.417 nan 8.250 nan 0.000 0.446 178 E N 0.301 120.464 120.200 -0.062 0.000 2.510 178 E HA -0.076 4.274 4.350 0.000 0.000 0.202 178 E C 1.144 177.718 176.600 -0.043 0.000 1.072 178 E CA 0.327 56.701 56.400 -0.043 0.000 0.883 178 E CB 0.161 29.843 29.700 -0.029 0.000 0.818 178 E HN 0.250 nan 8.360 nan 0.000 0.548 179 S N -0.133 115.533 115.700 -0.058 0.000 2.539 179 S HA -0.023 4.447 4.470 0.000 0.000 0.226 179 S C 1.205 175.772 174.600 -0.054 0.000 1.054 179 S CA -0.115 58.055 58.200 -0.050 0.000 0.910 179 S CB 0.336 63.506 63.200 -0.051 0.000 0.818 179 S HN 0.133 nan 8.310 nan 0.000 0.490 180 D N 1.620 121.976 120.400 -0.074 0.000 2.333 180 D HA 0.064 4.704 4.640 0.000 0.000 0.208 180 D C 2.013 178.284 176.300 -0.050 0.000 0.984 180 D CA 0.882 54.843 54.000 -0.066 0.000 0.873 180 D CB 0.191 40.936 40.800 -0.092 0.000 0.935 180 D HN 0.391 nan 8.370 nan 0.000 0.521 181 S N -1.465 114.206 115.700 -0.048 0.000 2.310 181 S HA -0.007 4.463 4.470 0.000 0.000 0.205 181 S C 2.093 176.676 174.600 -0.027 0.000 1.020 181 S CA 0.819 58.998 58.200 -0.034 0.000 0.939 181 S CB -0.497 62.684 63.200 -0.032 0.000 0.919 181 S HN 0.002 nan 8.310 nan 0.000 0.501 182 S N 2.776 118.461 115.700 -0.026 0.000 2.399 182 S HA 0.006 4.476 4.470 0.000 0.000 0.231 182 S C 1.709 176.298 174.600 -0.018 0.000 1.022 182 S CA 1.240 59.428 58.200 -0.020 0.000 0.983 182 S CB -0.670 62.519 63.200 -0.019 0.000 0.803 182 S HN 0.571 nan 8.310 nan 0.000 0.480 183 N N 0.798 119.485 118.700 -0.021 0.000 2.457 183 N HA 0.099 4.839 4.740 0.000 0.000 0.180 183 N C 1.610 177.110 175.510 -0.017 0.000 1.050 183 N CA 0.376 53.415 53.050 -0.018 0.000 0.906 183 N CB -0.076 38.399 38.487 -0.019 0.000 0.968 183 N HN 0.357 nan 8.380 nan 0.000 0.445 184 R N 0.573 121.062 120.500 -0.018 0.000 2.062 184 R HA 0.104 4.444 4.340 0.000 0.000 0.226 184 R C 1.279 177.571 176.300 -0.013 0.000 1.125 184 R CA 0.752 56.843 56.100 -0.015 0.000 0.966 184 R CB -0.142 30.148 30.300 -0.017 0.000 0.861 184 R HN 0.147 nan 8.270 nan 0.000 0.433 185 N N 0.653 119.345 118.700 -0.013 0.000 2.192 185 N HA -0.181 4.559 4.740 0.000 0.000 0.188 185 N C 1.638 177.142 175.510 -0.009 0.000 1.013 185 N CA 1.279 54.322 53.050 -0.011 0.000 0.863 185 N CB -0.122 38.358 38.487 -0.012 0.000 0.990 185 N HN 0.145 nan 8.380 nan 0.000 0.430 186 R N -0.052 120.442 120.500 -0.010 0.000 2.051 186 R HA 0.078 4.418 4.340 0.000 0.000 0.225 186 R C 1.998 178.294 176.300 -0.007 0.000 1.155 186 R CA 0.669 56.764 56.100 -0.008 0.000 0.945 186 R CB -0.569 29.726 30.300 -0.008 0.000 0.840 186 R HN -0.055 nan 8.270 nan 0.000 0.432 187 V N 1.776 121.685 119.914 -0.008 0.000 2.311 187 V HA -0.367 3.753 4.120 0.000 0.000 0.256 187 V C 1.818 177.908 176.094 -0.006 0.000 1.077 187 V CA 2.143 64.439 62.300 -0.007 0.000 1.067 187 V CB -0.519 31.299 31.823 -0.007 0.000 0.659 187 V HN 0.435 nan 8.190 nan 0.000 0.451 188 E N -0.799 119.397 120.200 -0.007 0.000 1.995 188 E HA -0.287 4.063 4.350 0.000 0.000 0.207 188 E C 2.336 178.933 176.600 -0.005 0.000 1.016 188 E CA 1.573 57.969 56.400 -0.006 0.000 0.865 188 E CB -0.378 29.318 29.700 -0.006 0.000 0.797 188 E HN 0.490 nan 8.360 nan 0.000 0.491 189 Q N 0.190 119.987 119.800 -0.005 0.000 2.065 189 Q HA -0.240 4.100 4.340 0.000 0.000 0.213 189 Q C 2.320 178.318 176.000 -0.004 0.000 1.012 189 Q CA 1.399 57.199 55.803 -0.005 0.000 0.876 189 Q CB -0.609 28.126 28.738 -0.005 0.000 0.954 189 Q HN 0.205 nan 8.270 nan 0.000 0.413 190 L N -0.120 121.101 121.223 -0.004 0.000 2.261 190 L HA -0.156 4.184 4.340 0.000 0.000 0.216 190 L C 1.958 178.826 176.870 -0.004 0.000 1.114 190 L CA 1.836 56.673 54.840 -0.004 0.000 0.777 190 L CB -0.770 41.286 42.059 -0.004 0.000 0.910 190 L HN 0.201 nan 8.230 nan 0.000 0.440 191 A N -1.406 121.412 122.820 -0.004 0.000 1.919 191 A HA -0.023 4.297 4.320 0.000 0.000 0.211 191 A C 2.302 179.885 177.584 -0.003 0.000 1.310 191 A CA 0.513 52.548 52.037 -0.003 0.000 0.651 191 A CB -0.386 18.612 19.000 -0.003 0.000 0.996 191 A HN 0.208 nan 8.150 nan 0.000 0.479 192 R N 0.348 120.847 120.500 -0.003 0.000 2.198 192 R HA -0.218 4.122 4.340 0.000 0.000 0.258 192 R C 1.995 178.293 176.300 -0.002 0.000 1.173 192 R CA 2.029 58.128 56.100 -0.003 0.000 0.991 192 R CB -0.315 29.983 30.300 -0.003 0.000 0.879 192 R HN 0.736 nan 8.270 nan 0.000 0.460 193 E N -0.365 119.833 120.200 -0.003 0.000 1.992 193 E HA -0.212 4.138 4.350 0.000 0.000 0.202 193 E C 2.092 178.691 176.600 -0.002 0.000 1.007 193 E CA 1.482 57.881 56.400 -0.002 0.000 0.857 193 E CB -0.043 29.656 29.700 -0.003 0.000 0.796 193 E HN 0.295 nan 8.360 nan 0.000 0.486 194 R N 0.779 121.278 120.500 -0.002 0.000 2.066 194 R HA -0.088 4.252 4.340 0.000 0.000 0.232 194 R C 2.213 178.512 176.300 -0.002 0.000 1.131 194 R CA 0.952 57.051 56.100 -0.002 0.000 0.955 194 R CB -0.229 30.070 30.300 -0.002 0.000 0.851 194 R HN 0.244 nan 8.270 nan 0.000 0.432 195 E N 0.401 120.600 120.200 -0.002 0.000 2.492 195 E HA -0.144 4.206 4.350 0.000 0.000 0.204 195 E C 0.671 177.270 176.600 -0.002 0.000 1.073 195 E CA 0.709 57.108 56.400 -0.002 0.000 0.887 195 E CB 0.164 29.863 29.700 -0.002 0.000 0.813 195 E HN 0.340 nan 8.360 nan 0.000 0.562 196 L N -0.256 120.966 121.223 -0.002 0.000 3.521 196 L HA 0.141 4.481 4.340 0.000 0.000 0.323 196 L C 0.569 177.439 176.870 -0.001 0.000 1.268 196 L CA -0.083 54.756 54.840 -0.001 0.000 1.064 196 L CB 0.590 42.648 42.059 -0.002 0.000 1.455 196 L HN 0.080 nan 8.230 nan 0.000 0.622 197 L N -1.234 119.988 121.223 -0.001 0.000 3.405 197 L HA 0.403 4.743 4.340 0.000 0.000 0.176 197 L C 1.477 178.346 176.870 -0.001 0.000 1.340 197 L CA 0.841 55.680 54.840 -0.001 0.000 0.975 197 L CB -0.287 41.771 42.059 -0.001 0.000 1.509 197 L HN -0.112 nan 8.230 nan 0.000 0.646 198 D N 1.050 121.449 120.400 -0.001 0.000 2.653 198 D HA -0.302 4.338 4.640 0.000 0.000 0.199 198 D C 1.773 178.072 176.300 -0.001 0.000 1.042 198 D CA 2.637 56.636 54.000 -0.001 0.000 0.876 198 D CB -0.283 40.516 40.800 -0.001 0.000 1.010 198 D HN 0.477 nan 8.370 nan 0.000 0.473 199 K N -0.282 120.117 120.400 -0.001 0.000 2.439 199 K HA -0.000 4.320 4.320 0.000 0.000 0.197 199 K C 2.262 178.862 176.600 -0.001 0.000 1.041 199 K CA 0.286 56.572 56.287 -0.001 0.000 0.970 199 K CB 0.171 32.671 32.500 -0.001 0.000 0.773 199 K HN 0.211 nan 8.250 nan 0.000 0.479 200 L N 0.946 122.168 121.223 -0.001 0.000 2.189 200 L HA -0.041 4.299 4.340 0.000 0.000 0.199 200 L C 2.181 179.051 176.870 -0.001 0.000 1.074 200 L CA 0.475 55.314 54.840 -0.001 0.000 0.783 200 L CB -0.324 41.735 42.059 -0.001 0.000 0.955 200 L HN 0.059 nan 8.230 nan 0.000 0.460 201 L N -1.921 119.301 121.223 -0.001 0.000 2.211 201 L HA -0.246 4.094 4.340 0.000 0.000 0.216 201 L C 1.826 178.696 176.870 -0.001 0.000 1.092 201 L CA 1.797 56.637 54.840 -0.001 0.000 0.767 201 L CB -0.966 41.093 42.059 -0.001 0.000 0.894 201 L HN 0.231 nan 8.230 nan 0.000 0.437 202 E N -0.343 119.857 120.200 -0.001 0.000 2.427 202 E HA -0.130 4.220 4.350 0.000 0.000 0.196 202 E C 2.075 178.675 176.600 -0.001 0.000 1.028 202 E CA 0.868 57.267 56.400 -0.001 0.000 0.864 202 E CB -0.119 29.581 29.700 -0.001 0.000 0.813 202 E HN 0.559 nan 8.360 nan 0.000 0.514 203 T N 0.559 115.113 114.554 -0.001 0.000 2.822 203 T HA -0.188 4.162 4.350 0.000 0.000 0.270 203 T C 1.747 176.447 174.700 -0.001 0.000 1.064 203 T CA 1.343 63.443 62.100 -0.001 0.000 1.131 203 T CB -0.025 68.842 68.868 -0.001 0.000 0.858 203 T HN 0.117 nan 8.240 nan 0.000 0.483 204 R N -0.014 120.486 120.500 -0.001 0.000 2.161 204 R HA 0.043 4.383 4.340 0.000 0.000 0.213 204 R C 2.094 178.394 176.300 -0.001 0.000 1.055 204 R CA 1.049 57.149 56.100 -0.001 0.000 0.996 204 R CB -0.178 30.121 30.300 -0.001 0.000 0.901 204 R HN 0.333 nan 8.270 nan 0.000 0.456 205 D N 1.105 121.505 120.400 -0.001 0.000 2.203 205 D HA -0.184 4.456 4.640 0.000 0.000 0.199 205 D C 1.426 177.726 176.300 -0.001 0.000 0.997 205 D CA 1.409 55.408 54.000 -0.001 0.000 0.863 205 D CB 0.092 40.892 40.800 -0.001 0.000 0.928 205 D HN 0.374 nan 8.370 nan 0.000 0.458 206 E N -0.401 119.798 120.200 -0.001 0.000 2.076 206 E HA -0.028 4.322 4.350 0.000 0.000 0.190 206 E C 2.121 178.721 176.600 -0.001 0.000 0.979 206 E CA 0.295 56.695 56.400 -0.001 0.000 0.807 206 E CB 0.060 29.759 29.700 -0.001 0.000 0.761 206 E HN 0.102 nan 8.360 nan 0.000 0.454 207 R N 0.535 121.034 120.500 -0.001 0.000 2.073 207 R HA -0.117 4.223 4.340 0.000 0.000 0.234 207 R C 2.349 178.649 176.300 -0.000 0.000 1.134 207 R CA 1.699 57.799 56.100 -0.000 0.000 0.952 207 R CB -0.361 29.938 30.300 -0.000 0.000 0.850 207 R HN 0.061 nan 8.270 nan 0.000 0.433 208 T N 0.004 114.558 114.554 -0.000 0.000 2.822 208 T HA -0.162 4.188 4.350 0.000 0.000 0.270 208 T C 1.642 176.341 174.700 -0.000 0.000 1.064 208 T CA 1.459 63.559 62.100 -0.000 0.000 1.131 208 T CB -0.068 68.799 68.868 -0.000 0.000 0.858 208 T HN 0.254 nan 8.240 nan 0.000 0.483 209 R N 0.454 120.953 120.500 -0.001 0.000 2.064 209 R HA 0.125 4.466 4.340 0.000 0.000 0.228 209 R C 2.775 179.075 176.300 -0.001 0.000 1.144 209 R CA 1.375 57.474 56.100 -0.001 0.000 0.932 209 R CB -0.684 29.616 30.300 -0.001 0.000 0.833 209 R HN 0.323 nan 8.270 nan 0.000 0.429 210 A N 1.056 123.876 122.820 -0.001 0.000 1.927 210 A HA -0.316 4.004 4.320 0.000 0.000 0.220 210 A C 2.185 179.769 177.584 -0.000 0.000 1.185 210 A CA 2.114 54.151 52.037 -0.001 0.000 0.639 210 A CB -0.724 18.276 19.000 -0.001 0.000 0.820 210 A HN 0.499 nan 8.150 nan 0.000 0.451 211 M N -1.143 118.457 119.600 -0.000 0.000 2.163 211 M HA -0.272 4.208 4.480 0.000 0.000 0.258 211 M C 2.238 178.538 176.300 0.000 0.000 1.071 211 M CA 2.965 58.265 55.300 -0.000 0.000 1.093 211 M CB -0.310 32.290 32.600 0.000 0.000 1.285 211 M HN 0.507 nan 8.290 nan 0.000 0.420 212 M N -0.192 119.408 119.600 -0.000 0.000 2.443 212 M HA -0.227 4.253 4.480 0.000 0.000 0.267 212 M C 1.887 178.187 176.300 -0.000 0.000 1.069 212 M CA 2.628 57.928 55.300 -0.000 0.000 1.085 212 M CB -0.672 31.928 32.600 -0.000 0.000 1.243 212 M HN 0.302 nan 8.290 nan 0.000 0.464 213 V N -0.156 119.757 119.914 -0.001 0.000 2.232 213 V HA -0.431 3.689 4.120 0.000 0.000 0.251 213 V C 2.362 178.455 176.094 -0.001 0.000 1.048 213 V CA 2.770 65.069 62.300 -0.001 0.000 1.029 213 V CB -1.307 30.515 31.823 -0.001 0.000 0.658 213 V HN 0.787 nan 8.190 nan 0.000 0.464 214 T N -0.803 113.750 114.554 -0.000 0.000 2.969 214 T HA -0.109 4.241 4.350 0.000 0.000 0.271 214 T C 0.866 175.566 174.700 0.000 0.000 1.127 214 T CA 1.441 63.541 62.100 -0.000 0.000 1.102 214 T CB -0.291 68.576 68.868 -0.000 0.000 0.855 214 T HN 0.427 nan 8.240 nan 0.000 0.536 215 L N -0.393 120.830 121.223 0.000 0.000 3.439 215 L HA 0.401 4.741 4.340 0.000 0.000 0.313 215 L C 0.885 177.755 176.870 0.001 0.000 1.292 215 L CA -0.234 54.606 54.840 0.001 0.000 1.020 215 L CB 0.667 42.726 42.059 0.001 0.000 1.424 215 L HN 0.113 nan 8.230 nan 0.000 0.612 216 L N -0.359 120.865 121.223 0.001 0.000 2.526 216 L HA 0.285 4.625 4.340 0.000 0.000 0.210 216 L C 1.901 178.772 176.870 0.001 0.000 1.048 216 L CA 1.369 56.209 54.840 0.001 0.000 0.852 216 L CB -0.228 41.831 42.059 0.000 0.000 1.128 216 L HN 0.175 nan 8.230 nan 0.000 0.482 217 N N 0.134 118.834 118.700 -0.000 0.000 2.348 217 N HA -0.224 4.516 4.740 0.000 0.000 0.185 217 N C 1.317 176.827 175.510 0.001 0.000 1.019 217 N CA 1.241 54.291 53.050 -0.001 0.000 0.880 217 N CB -0.008 38.478 38.487 -0.001 0.000 0.965 217 N HN 0.564 nan 8.380 nan 0.000 0.437 218 E N 1.379 121.580 120.200 0.001 0.000 2.023 218 E HA -0.153 4.197 4.350 0.000 0.000 0.196 218 E C 1.834 178.437 176.600 0.004 0.000 1.003 218 E CA 1.068 57.469 56.400 0.003 0.000 0.809 218 E CB 0.130 29.832 29.700 0.002 0.000 0.755 218 E HN 0.230 nan 8.360 nan 0.000 0.449 219 K N 0.798 121.201 120.400 0.004 0.000 2.063 219 K HA -0.152 4.168 4.320 0.000 0.000 0.208 219 K C 2.037 178.641 176.600 0.007 0.000 1.048 219 K CA 0.957 57.248 56.287 0.006 0.000 0.928 219 K CB -0.200 32.303 32.500 0.006 0.000 0.713 219 K HN 0.075 nan 8.250 nan 0.000 0.442 220 K N 1.087 121.490 120.400 0.004 0.000 2.057 220 K HA -0.128 4.192 4.320 0.000 0.000 0.206 220 K C 2.203 178.806 176.600 0.005 0.000 1.050 220 K CA 0.907 57.196 56.287 0.003 0.000 0.935 220 K CB -0.050 32.449 32.500 -0.003 0.000 0.715 220 K HN 0.093 nan 8.250 nan 0.000 0.439 221 K N 1.721 122.124 120.400 0.004 0.000 2.020 221 K HA -0.195 4.125 4.320 0.000 0.000 0.212 221 K C 1.452 178.060 176.600 0.013 0.000 1.050 221 K CA 1.629 57.920 56.287 0.006 0.000 0.929 221 K CB -0.055 32.448 32.500 0.005 0.000 0.714 221 K HN -0.124 nan 8.250 nan 0.000 0.443 222 K N 0.855 121.263 120.400 0.013 0.000 2.743 222 K HA 0.035 4.355 4.320 0.000 0.000 0.219 222 K C 1.140 177.756 176.600 0.026 0.000 1.003 222 K CA -0.019 56.279 56.287 0.018 0.000 1.156 222 K CB 0.025 32.533 32.500 0.013 0.000 0.932 222 K HN 0.263 nan 8.250 nan 0.000 0.490 223 I N -1.713 118.876 120.570 0.031 0.000 3.194 223 I HA -0.020 4.150 4.170 0.000 0.000 0.271 223 I C 1.826 177.988 176.117 0.076 0.000 1.150 223 I CA -0.094 61.238 61.300 0.055 0.000 1.440 223 I CB -0.004 38.024 38.000 0.047 0.000 1.276 223 I HN -0.023 nan 8.210 nan 0.000 0.457 224 R N 1.340 121.867 120.500 0.045 0.000 2.096 224 R HA -0.137 4.204 4.340 0.000 0.000 0.235 224 R C 2.058 178.397 176.300 0.063 0.000 1.127 224 R CA 1.413 57.540 56.100 0.045 0.000 0.968 224 R CB -0.266 30.040 30.300 0.009 0.000 0.861 224 R HN 0.332 nan 8.270 nan 0.000 0.440 225 E N 0.425 120.651 120.200 0.044 0.000 2.013 225 E HA -0.221 4.129 4.350 0.000 0.000 0.202 225 E C 1.830 178.458 176.600 0.046 0.000 1.018 225 E CA 1.489 57.911 56.400 0.037 0.000 0.834 225 E CB -0.210 29.504 29.700 0.024 0.000 0.770 225 E HN 0.126 nan 8.360 nan 0.000 0.459 226 L N 0.245 121.495 121.223 0.045 0.000 1.978 226 L HA -0.357 3.983 4.340 0.000 0.000 0.235 226 L C 2.528 179.429 176.870 0.051 0.000 1.094 226 L CA 2.374 57.236 54.840 0.036 0.000 0.814 226 L CB -1.130 40.951 42.059 0.036 0.000 0.911 226 L HN 0.411 nan 8.230 nan 0.000 0.442 227 H N -0.619 118.451 119.070 -0.000 0.000 2.437 227 H HA -0.210 4.346 4.556 -0.000 0.000 0.296 227 H C 0.949 176.277 175.328 -0.000 0.000 1.121 227 H CA 1.573 57.621 56.048 -0.000 0.000 1.255 227 H CB 0.139 29.901 29.762 -0.000 0.000 1.366 227 H HN 0.227 nan 8.280 nan 0.000 0.512 228 E N -0.238 120.048 120.200 0.144 0.000 2.698 228 E HA 0.181 4.531 4.350 0.000 0.000 0.242 228 E C -0.247 176.377 176.600 0.041 0.000 1.243 228 E CA -0.122 56.330 56.400 0.087 0.000 1.483 228 E CB -0.154 29.589 29.700 0.071 0.000 1.495 228 E HN 0.662 nan 8.360 nan 0.000 0.440 229 I N -2.339 118.243 120.570 0.021 0.000 3.817 229 I HA 0.364 4.534 4.170 0.000 0.000 0.322 229 I C -0.700 175.411 176.117 -0.010 0.000 1.512 229 I CA -0.337 60.966 61.300 0.005 0.000 1.066 229 I CB 0.314 38.315 38.000 0.002 0.000 1.336 229 I HN -0.057 nan 8.210 nan 0.000 0.539 230 L N 0.874 122.087 121.223 -0.017 0.000 2.323 230 L HA 0.739 5.079 4.340 0.000 0.000 0.265 230 L C -0.247 176.608 176.870 -0.025 0.000 1.012 230 L CA -0.838 53.978 54.840 -0.039 0.000 0.820 230 L CB 1.961 43.963 42.059 -0.095 0.000 1.334 230 L HN 0.156 nan 8.230 nan 0.000 0.427 231 R N 0.000 120.484 120.500 -0.027 0.000 2.786 231 R HA 0.000 4.340 4.340 0.000 0.000 0.208 231 R CA 0.000 56.089 56.100 -0.018 0.000 0.921 231 R CB 0.000 30.294 30.300 -0.011 0.000 0.687 231 R HN 0.000 nan 8.270 nan 0.000 0.535