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 3lry_1_A DATA FIRST_RESID 149 DATA SEQUENCE SILDIRQGPK EPFRDYVDRF YKTLRAEQAS QEVKNWMTET LLVQNANPDc DATA SEQUENCE KTILKALGPG ATLEEMMTAc Q 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 149 S HA 0.000 nan 4.470 nan 0.000 0.000 149 S C 0.000 174.556 174.600 -0.074 0.000 0.000 149 S CA 0.000 58.171 58.200 -0.049 0.000 0.000 149 S CB 0.000 63.169 63.200 -0.052 0.000 0.000 150 I N 2.800 123.297 120.570 -0.121 0.000 2.335 150 I HA -0.020 4.235 4.170 0.142 0.000 0.251 150 I C 1.766 177.837 176.117 -0.076 0.000 1.129 150 I CA 1.150 62.332 61.300 -0.196 0.000 1.402 150 I CB -0.237 37.567 38.000 -0.327 0.000 1.069 150 I HN 0.462 nan 8.210 nan 0.000 0.424 151 L N 0.251 121.459 121.223 -0.025 0.000 2.187 151 L HA -0.216 4.209 4.340 0.142 0.000 0.213 151 L C 1.550 178.448 176.870 0.046 0.000 1.100 151 L CA 1.832 56.689 54.840 0.028 0.000 0.765 151 L CB -0.924 41.145 42.059 0.016 0.000 0.904 151 L HN 0.332 nan 8.230 nan 0.000 0.437 152 D N -0.840 119.575 120.400 0.026 0.000 2.342 152 D HA 0.105 4.830 4.640 0.142 0.000 0.221 152 D C 0.326 176.664 176.300 0.064 0.000 1.101 152 D CA 0.055 54.078 54.000 0.038 0.000 0.837 152 D CB 0.507 41.318 40.800 0.018 0.000 0.938 152 D HN 0.179 nan 8.370 nan 0.000 0.508 153 I N 2.213 122.839 120.570 0.094 0.000 2.281 153 I HA 0.189 4.444 4.170 0.142 0.000 0.293 153 I C 0.393 176.711 176.117 0.334 0.000 1.085 153 I CA -0.057 61.353 61.300 0.183 0.000 1.257 153 I CB 0.007 38.090 38.000 0.139 0.000 1.430 153 I HN -0.339 nan 8.210 nan 0.000 0.489 154 R N 4.331 124.971 120.500 0.234 0.000 2.621 154 R HA 0.373 4.798 4.340 0.142 0.000 0.292 154 R C -0.291 175.959 176.300 -0.083 0.000 0.969 154 R CA -0.855 55.305 56.100 0.101 0.000 0.887 154 R CB 2.463 32.785 30.300 0.038 0.000 1.180 154 R HN 0.500 nan 8.270 nan 0.000 0.450 155 Q N 1.362 120.830 119.800 -0.553 0.000 2.313 155 Q HA 0.181 4.606 4.340 0.142 0.000 0.266 155 Q C -0.059 175.810 176.000 -0.219 0.000 0.989 155 Q CA -0.161 55.277 55.803 -0.609 0.000 0.890 155 Q CB 1.010 29.178 28.738 -0.949 0.000 1.200 155 Q HN 0.832 nan 8.270 nan 0.000 0.396 156 G N 4.177 112.923 108.800 -0.089 0.000 2.527 156 G HA2 0.153 4.198 3.960 0.142 0.000 0.248 156 G HA3 0.153 4.198 3.960 0.142 0.000 0.248 156 G C -1.607 173.269 174.900 -0.039 0.000 1.231 156 G CA -1.046 44.030 45.100 -0.039 0.000 0.838 156 G HN 0.660 nan 8.290 nan 0.000 0.570 157 P HA -0.100 nan 4.420 nan 0.000 0.217 157 P C 0.949 178.244 177.300 -0.008 0.000 1.148 157 P CA 1.383 64.471 63.100 -0.020 0.000 0.828 157 P CB 0.375 32.066 31.700 -0.013 0.000 0.783 158 K N -0.549 119.851 120.400 0.001 0.000 2.414 158 K HA 0.114 4.520 4.320 0.142 0.000 0.204 158 K C 0.518 177.132 176.600 0.024 0.000 1.026 158 K CA -0.185 56.109 56.287 0.012 0.000 1.108 158 K CB 0.548 33.054 32.500 0.011 0.000 0.855 158 K HN 0.178 nan 8.250 nan 0.000 0.517 159 E N 2.868 123.082 120.200 0.024 0.000 2.257 159 E HA 0.101 4.536 4.350 0.142 0.000 0.278 159 E C -2.473 174.172 176.600 0.075 0.000 1.049 159 E CA -2.251 54.176 56.400 0.044 0.000 0.876 159 E CB 0.689 30.414 29.700 0.041 0.000 1.035 159 E HN -0.125 nan 8.360 nan 0.000 0.419 160 P HA -0.091 nan 4.420 nan 0.000 0.265 160 P C -0.066 177.344 177.300 0.183 0.000 1.187 160 P CA 0.118 63.291 63.100 0.122 0.000 0.766 160 P CB 0.313 32.068 31.700 0.091 0.000 0.820 161 F N 4.084 124.085 119.950 0.085 0.000 2.161 161 F HA -0.197 4.408 4.527 0.130 0.000 0.300 161 F C 2.356 178.257 175.800 0.167 0.000 1.089 161 F CA 1.596 59.686 58.000 0.149 0.000 1.282 161 F CB -0.231 38.832 39.000 0.105 0.000 1.010 161 F HN 0.257 nan 8.300 nan 0.000 0.485 162 R N 0.262 120.801 120.500 0.065 0.000 2.105 162 R HA -0.176 4.249 4.340 0.142 0.000 0.239 162 R C 1.753 178.023 176.300 -0.051 0.000 1.135 162 R CA 2.105 58.188 56.100 -0.028 0.000 0.967 162 R CB -0.632 29.701 30.300 0.054 0.000 0.861 162 R HN 0.233 nan 8.270 nan 0.000 0.442 163 D N -0.354 120.054 120.400 0.013 0.000 2.144 163 D HA -0.172 4.553 4.640 0.142 0.000 0.200 163 D C 1.601 177.926 176.300 0.042 0.000 0.978 163 D CA 1.047 55.065 54.000 0.031 0.000 0.833 163 D CB -0.385 40.449 40.800 0.057 0.000 0.961 163 D HN 0.336 nan 8.370 nan 0.000 0.470 164 Y N 1.699 121.935 120.300 -0.107 0.000 2.200 164 Y HA -0.176 4.447 4.550 0.122 0.000 0.290 164 Y C 2.072 177.890 175.900 -0.137 0.000 1.137 164 Y CA 0.918 58.952 58.100 -0.111 0.000 1.163 164 Y CB -0.482 37.902 38.460 -0.126 0.000 0.988 164 Y HN -0.226 nan 8.280 nan 0.000 0.518 165 V N 1.109 120.716 119.914 -0.512 0.000 2.255 165 V HA -0.335 3.870 4.120 0.142 0.000 0.247 165 V C 2.168 178.243 176.094 -0.031 0.000 1.051 165 V CA 2.279 64.343 62.300 -0.394 0.000 1.018 165 V CB -0.781 30.825 31.823 -0.363 0.000 0.641 165 V HN 0.388 nan 8.190 nan 0.000 0.445 166 D N -0.017 120.366 120.400 -0.029 0.000 2.103 166 D HA -0.193 4.532 4.640 0.142 0.000 0.190 166 D C 2.382 178.706 176.300 0.040 0.000 0.997 166 D CA 1.564 55.582 54.000 0.031 0.000 0.833 166 D CB -0.362 40.446 40.800 0.013 0.000 0.961 166 D HN 0.409 nan 8.370 nan 0.000 0.447 167 R N -0.612 119.895 120.500 0.013 0.000 2.127 167 R HA -0.116 4.309 4.340 0.142 0.000 0.238 167 R C 2.356 178.640 176.300 -0.026 0.000 1.134 167 R CA 0.664 56.771 56.100 0.011 0.000 0.975 167 R CB -0.446 29.882 30.300 0.047 0.000 0.865 167 R HN 0.229 nan 8.270 nan 0.000 0.447 168 F N 0.214 119.999 119.950 -0.275 0.000 2.128 168 F HA -0.179 4.390 4.527 0.069 0.000 0.295 168 F C 1.667 177.226 175.800 -0.402 0.000 1.100 168 F CA 1.393 59.136 58.000 -0.429 0.000 1.260 168 F CB -0.167 38.360 39.000 -0.789 0.000 1.009 168 F HN -0.107 nan 8.300 nan 0.000 0.476 169 Y N 0.276 120.610 120.300 0.056 0.000 2.314 169 Y HA -0.114 4.534 4.550 0.162 0.000 0.293 169 Y C 2.463 178.329 175.900 -0.057 0.000 1.129 169 Y CA 1.431 59.533 58.100 0.003 0.000 1.201 169 Y CB -0.581 37.903 38.460 0.041 0.000 0.999 169 Y HN 0.007 nan 8.280 nan 0.000 0.541 170 K N 0.090 120.526 120.400 0.061 0.000 2.032 170 K HA -0.197 4.208 4.320 0.142 0.000 0.209 170 K C 1.885 178.458 176.600 -0.045 0.000 1.048 170 K CA 2.137 58.430 56.287 0.011 0.000 0.927 170 K CB -0.303 32.200 32.500 0.004 0.000 0.712 170 K HN 0.185 nan 8.250 nan 0.000 0.441 171 T N 1.903 116.392 114.554 -0.110 0.000 2.746 171 T HA -0.128 4.308 4.350 0.142 0.000 0.267 171 T C 1.793 176.386 174.700 -0.178 0.000 1.039 171 T CA 1.451 63.457 62.100 -0.156 0.000 1.142 171 T CB -0.168 68.566 68.868 -0.223 0.000 0.866 171 T HN 0.169 nan 8.240 nan 0.000 0.444 172 L N 0.310 121.389 121.223 -0.240 0.000 2.042 172 L HA -0.116 4.309 4.340 0.142 0.000 0.210 172 L C 2.957 179.789 176.870 -0.063 0.000 1.076 172 L CA 1.422 56.156 54.840 -0.175 0.000 0.749 172 L CB -0.496 41.459 42.059 -0.174 0.000 0.893 172 L HN 0.179 nan 8.230 nan 0.000 0.432 173 R N -0.171 120.315 120.500 -0.022 0.000 2.081 173 R HA -0.131 4.294 4.340 0.142 0.000 0.235 173 R C 2.353 178.643 176.300 -0.017 0.000 1.131 173 R CA 1.354 57.455 56.100 0.001 0.000 0.960 173 R CB -0.411 29.901 30.300 0.019 0.000 0.856 173 R HN 0.351 nan 8.270 nan 0.000 0.436 174 A N 1.023 123.824 122.820 -0.032 0.000 2.067 174 A HA -0.131 4.274 4.320 0.142 0.000 0.219 174 A C 1.384 178.946 177.584 -0.038 0.000 1.158 174 A CA 1.112 53.130 52.037 -0.033 0.000 0.661 174 A CB -0.088 18.891 19.000 -0.036 0.000 0.801 174 A HN 0.318 nan 8.150 nan 0.000 0.452 175 E N -0.951 119.219 120.200 -0.051 0.000 2.463 175 E HA 0.120 4.556 4.350 0.142 0.000 0.193 175 E C -0.365 176.213 176.600 -0.036 0.000 1.041 175 E CA -0.186 56.184 56.400 -0.051 0.000 0.879 175 E CB 0.151 29.806 29.700 -0.074 0.000 0.997 175 E HN 0.540 nan 8.360 nan 0.000 0.478 176 Q N -0.511 119.274 119.800 -0.025 0.000 2.457 176 Q HA -0.218 4.207 4.340 0.142 0.000 0.283 176 Q C -0.410 175.585 176.000 -0.008 0.000 1.234 176 Q CA 0.609 56.405 55.803 -0.012 0.000 0.877 176 Q CB -1.789 26.942 28.738 -0.011 0.000 1.250 176 Q HN 0.406 nan 8.270 nan 0.000 0.481 177 A N 0.693 123.507 122.820 -0.009 0.000 2.548 177 A HA 0.375 4.781 4.320 0.142 0.000 0.247 177 A C 0.861 178.462 177.584 0.029 0.000 1.067 177 A CA 0.485 52.525 52.037 0.006 0.000 0.757 177 A CB 0.211 19.214 19.000 0.005 0.000 0.996 177 A HN 0.720 nan 8.150 nan 0.000 0.504 178 S N 2.113 117.832 115.700 0.031 0.000 2.580 178 S HA 0.050 4.606 4.470 0.142 0.000 0.266 178 S C 1.014 175.656 174.600 0.071 0.000 1.354 178 S CA 0.544 58.769 58.200 0.042 0.000 1.008 178 S CB 0.611 63.831 63.200 0.034 0.000 0.898 178 S HN 0.776 nan 8.310 nan 0.000 0.555 179 Q N 0.596 120.438 119.800 0.070 0.000 2.135 179 Q HA -0.146 4.280 4.340 0.142 0.000 0.204 179 Q C 2.112 178.186 176.000 0.125 0.000 0.981 179 Q CA 2.301 58.157 55.803 0.088 0.000 0.856 179 Q CB -0.439 28.338 28.738 0.065 0.000 0.902 179 Q HN 0.936 nan 8.270 nan 0.000 0.425 180 E N -1.179 119.098 120.200 0.127 0.000 2.058 180 E HA -0.177 4.259 4.350 0.142 0.000 0.194 180 E C 1.773 178.539 176.600 0.276 0.000 0.997 180 E CA 1.518 58.036 56.400 0.197 0.000 0.801 180 E CB 0.032 29.821 29.700 0.148 0.000 0.746 180 E HN 0.268 nan 8.360 nan 0.000 0.450 181 V N 1.415 121.432 119.914 0.172 0.000 2.427 181 V HA -0.225 3.980 4.120 0.142 0.000 0.248 181 V C 2.508 178.738 176.094 0.226 0.000 1.051 181 V CA 1.899 64.300 62.300 0.167 0.000 1.048 181 V CB -0.481 31.380 31.823 0.064 0.000 0.666 181 V HN 0.274 nan 8.190 nan 0.000 0.456 182 K N 0.213 120.732 120.400 0.198 0.000 2.032 182 K HA -0.236 4.169 4.320 0.142 0.000 0.209 182 K C 2.046 178.814 176.600 0.281 0.000 1.048 182 K CA 1.883 58.319 56.287 0.248 0.000 0.927 182 K CB -0.174 32.467 32.500 0.235 0.000 0.712 182 K HN 0.447 nan 8.250 nan 0.000 0.441 183 N N 0.273 119.110 118.700 0.229 0.000 2.069 183 N HA -0.187 4.638 4.740 0.142 0.000 0.191 183 N C 1.534 177.125 175.510 0.135 0.000 1.031 183 N CA 1.458 54.600 53.050 0.153 0.000 0.852 183 N CB -0.626 37.915 38.487 0.091 0.000 1.018 183 N HN 0.309 nan 8.380 nan 0.000 0.423 184 W N 1.318 122.670 121.300 0.087 0.000 2.335 184 W HA -0.010 4.701 4.660 0.085 0.000 0.311 184 W C 2.402 178.982 176.519 0.101 0.000 1.213 184 W CA 0.731 58.123 57.345 0.077 0.000 1.274 184 W CB -0.320 29.175 29.460 0.058 0.000 1.148 184 W HN 0.019 nan 8.180 nan 0.000 0.498 185 M N -0.525 119.286 119.600 0.351 0.000 2.117 185 M HA -0.163 4.402 4.480 0.142 0.000 0.262 185 M C 1.844 178.306 176.300 0.270 0.000 1.065 185 M CA 1.803 57.299 55.300 0.326 0.000 1.114 185 M CB -1.996 30.792 32.600 0.314 0.000 1.361 185 M HN -0.063 nan 8.290 nan 0.000 0.408 186 T N 0.447 115.144 114.554 0.237 0.000 2.720 186 T HA -0.125 4.310 4.350 0.142 0.000 0.268 186 T C 1.604 176.340 174.700 0.060 0.000 1.037 186 T CA 1.151 63.340 62.100 0.147 0.000 1.144 186 T CB -0.085 68.919 68.868 0.227 0.000 0.864 186 T HN 0.303 nan 8.240 nan 0.000 0.444 187 E N 0.510 120.740 120.200 0.050 0.000 2.478 187 E HA 0.043 4.479 4.350 0.142 0.000 0.194 187 E C 2.076 178.693 176.600 0.027 0.000 1.045 187 E CA 0.774 57.170 56.400 -0.007 0.000 0.868 187 E CB 0.101 29.736 29.700 -0.109 0.000 0.885 187 E HN 0.771 nan 8.360 nan 0.000 0.505 188 T N -2.474 112.133 114.554 0.087 0.000 3.426 188 T HA 0.055 4.491 4.350 0.142 0.000 0.195 188 T C 1.696 176.468 174.700 0.120 0.000 0.963 188 T CA -0.266 61.902 62.100 0.114 0.000 1.154 188 T CB -0.547 68.431 68.868 0.184 0.000 1.377 188 T HN 0.001 nan 8.240 nan 0.000 0.342 189 L N 1.379 122.714 121.223 0.186 0.000 2.083 189 L HA 0.252 4.678 4.340 0.142 0.000 0.209 189 L C 2.395 179.351 176.870 0.143 0.000 1.083 189 L CA 1.315 56.292 54.840 0.228 0.000 0.752 189 L CB -1.047 41.219 42.059 0.345 0.000 0.899 189 L HN 0.416 nan 8.230 nan 0.000 0.433 190 L N -1.443 119.688 121.223 -0.154 0.000 2.043 190 L HA -0.211 4.214 4.340 0.142 0.000 0.212 190 L C 2.312 179.170 176.870 -0.020 0.000 1.075 190 L CA 1.833 56.307 54.840 -0.610 0.000 0.752 190 L CB -0.535 41.078 42.059 -0.744 0.000 0.891 190 L HN 0.108 nan 8.230 nan 0.000 0.432 191 V N -1.078 118.854 119.914 0.029 0.000 2.323 191 V HA -0.216 3.989 4.120 0.142 0.000 0.244 191 V C 2.579 178.719 176.094 0.075 0.000 1.041 191 V CA 1.427 63.770 62.300 0.072 0.000 1.025 191 V CB -0.640 31.205 31.823 0.037 0.000 0.656 191 V HN 0.460 nan 8.190 nan 0.000 0.451 192 Q N 0.357 120.205 119.800 0.080 0.000 2.181 192 Q HA -0.144 4.281 4.340 0.142 0.000 0.205 192 Q C 1.650 177.697 176.000 0.079 0.000 0.980 192 Q CA 1.273 57.121 55.803 0.076 0.000 0.862 192 Q CB -0.420 28.372 28.738 0.092 0.000 0.905 192 Q HN 0.588 nan 8.270 nan 0.000 0.429 193 N N -0.371 118.406 118.700 0.129 0.000 2.230 193 N HA 0.163 4.988 4.740 0.142 0.000 0.202 193 N C -0.269 175.202 175.510 -0.064 0.000 1.119 193 N CA 0.176 53.293 53.050 0.111 0.000 0.851 193 N CB 0.331 38.978 38.487 0.268 0.000 0.990 193 N HN 0.101 nan 8.380 nan 0.000 0.497 194 A N 1.122 123.911 122.820 -0.051 0.000 2.386 194 A HA 0.263 4.669 4.320 0.142 0.000 0.246 194 A C 0.726 178.209 177.584 -0.170 0.000 1.089 194 A CA -0.508 51.408 52.037 -0.201 0.000 0.790 194 A CB 0.081 19.117 19.000 0.059 0.000 1.042 194 A HN 0.434 nan 8.150 nan 0.000 0.497 195 N N 0.566 119.162 118.700 -0.173 0.000 2.354 195 N HA 0.245 5.070 4.740 0.142 0.000 0.246 195 N C -2.459 173.013 175.510 -0.063 0.000 1.285 195 N CA -1.441 51.546 53.050 -0.106 0.000 0.925 195 N CB -0.440 37.993 38.487 -0.089 0.000 1.174 195 N HN 0.153 nan 8.380 nan 0.000 0.478 196 P HA -0.103 nan 4.420 nan 0.000 0.215 196 P C 0.340 177.619 177.300 -0.036 0.000 1.153 196 P CA 1.399 64.479 63.100 -0.034 0.000 0.853 196 P CB 0.135 31.819 31.700 -0.026 0.000 0.788 197 D N -1.590 118.787 120.400 -0.037 0.000 2.097 197 D HA -0.125 4.600 4.640 0.142 0.000 0.197 197 D C 2.080 178.345 176.300 -0.058 0.000 0.984 197 D CA 0.845 54.821 54.000 -0.040 0.000 0.826 197 D CB -1.230 39.550 40.800 -0.034 0.000 0.973 197 D HN 0.095 nan 8.370 nan 0.000 0.460 198 c N 1.050 119.610 118.600 -0.067 0.000 2.429 198 c HA -0.087 4.568 4.570 0.142 0.000 0.277 198 c C 2.541 176.571 174.090 -0.101 0.000 1.262 198 c CA 1.011 57.274 56.329 -0.110 0.000 1.733 198 c CB -0.828 41.621 42.510 -0.102 0.000 2.010 198 c HN 0.245 nan 8.230 nan 0.000 0.483 199 K N -0.219 120.146 120.400 -0.059 0.000 2.044 199 K HA -0.177 4.228 4.320 0.142 0.000 0.210 199 K C 1.998 178.572 176.600 -0.043 0.000 1.049 199 K CA 2.308 58.572 56.287 -0.038 0.000 0.927 199 K CB -0.426 32.060 32.500 -0.023 0.000 0.713 199 K HN 0.530 nan 8.250 nan 0.000 0.443 200 T N 1.314 115.842 114.554 -0.044 0.000 2.684 200 T HA -0.139 4.297 4.350 0.142 0.000 0.267 200 T C 1.793 176.463 174.700 -0.051 0.000 1.036 200 T CA 1.739 63.815 62.100 -0.039 0.000 1.148 200 T CB -0.179 68.668 68.868 -0.034 0.000 0.863 200 T HN 0.207 nan 8.240 nan 0.000 0.436 201 I N 0.658 121.185 120.570 -0.071 0.000 2.226 201 I HA -0.127 4.128 4.170 0.142 0.000 0.245 201 I C 2.235 178.297 176.117 -0.091 0.000 1.100 201 I CA 1.136 62.385 61.300 -0.085 0.000 1.374 201 I CB -0.398 37.534 38.000 -0.113 0.000 1.057 201 I HN 0.205 nan 8.210 nan 0.000 0.413 202 L N 0.376 121.535 121.223 -0.106 0.000 2.083 202 L HA -0.203 4.222 4.340 0.142 0.000 0.209 202 L C 2.457 179.294 176.870 -0.054 0.000 1.083 202 L CA 1.490 56.274 54.840 -0.094 0.000 0.752 202 L CB -0.611 41.392 42.059 -0.093 0.000 0.899 202 L HN 0.198 nan 8.230 nan 0.000 0.433 203 K N 0.153 120.528 120.400 -0.042 0.000 2.148 203 K HA -0.077 4.329 4.320 0.142 0.000 0.204 203 K C 2.225 178.808 176.600 -0.030 0.000 1.050 203 K CA 1.169 57.440 56.287 -0.028 0.000 0.942 203 K CB -0.175 32.314 32.500 -0.019 0.000 0.724 203 K HN 0.267 nan 8.250 nan 0.000 0.446 204 A N 1.023 123.821 122.820 -0.037 0.000 1.929 204 A HA -0.105 4.300 4.320 0.142 0.000 0.216 204 A C 2.032 179.595 177.584 -0.035 0.000 1.176 204 A CA 0.858 52.875 52.037 -0.033 0.000 0.628 204 A CB -0.417 18.562 19.000 -0.036 0.000 0.816 204 A HN 0.171 nan 8.150 nan 0.000 0.444 205 L N -0.989 120.208 121.223 -0.044 0.000 1.989 205 L HA 0.167 4.592 4.340 0.142 0.000 0.211 205 L C 1.277 178.125 176.870 -0.036 0.000 1.071 205 L CA 2.139 56.953 54.840 -0.044 0.000 0.749 205 L CB -0.809 41.217 42.059 -0.056 0.000 0.890 205 L HN 0.879 nan 8.230 nan 0.000 0.431 206 G N -2.284 106.495 108.800 -0.035 0.000 2.555 206 G HA2 -0.050 3.995 3.960 0.142 0.000 0.686 206 G HA3 -0.050 3.995 3.960 0.142 0.000 0.686 206 G C -2.788 172.091 174.900 -0.034 0.000 1.275 206 G CA -0.480 44.601 45.100 -0.031 0.000 0.871 206 G HN 0.295 nan 8.290 nan 0.000 0.603 207 P HA 0.481 nan 4.420 nan 0.000 0.278 207 P C 1.002 178.266 177.300 -0.060 0.000 1.238 207 P CA 1.391 64.460 63.100 -0.052 0.000 0.794 207 P CB 1.164 32.829 31.700 -0.058 0.000 0.955 208 G N 1.011 109.768 108.800 -0.071 0.000 2.176 208 G HA2 -0.139 3.906 3.960 0.142 0.000 0.232 208 G HA3 -0.139 3.906 3.960 0.142 0.000 0.232 208 G C 0.400 175.272 174.900 -0.046 0.000 0.986 208 G CA 0.046 45.106 45.100 -0.066 0.000 0.643 208 G HN 0.868 nan 8.290 nan 0.000 0.522 209 A N 0.812 123.610 122.820 -0.038 0.000 2.498 209 A HA 0.622 5.027 4.320 0.142 0.000 0.239 209 A C 1.094 178.668 177.584 -0.017 0.000 1.068 209 A CA 1.366 53.387 52.037 -0.027 0.000 0.766 209 A CB 0.100 19.084 19.000 -0.027 0.000 1.003 209 A HN 1.767 nan 8.150 nan 0.000 0.497 210 T N 0.348 114.895 114.554 -0.011 0.000 2.874 210 T HA 0.357 4.792 4.350 0.142 0.000 0.281 210 T C 1.116 175.828 174.700 0.021 0.000 0.994 210 T CA -0.211 61.888 62.100 -0.001 0.000 1.015 210 T CB 0.625 69.489 68.868 -0.007 0.000 1.028 210 T HN 0.694 nan 8.240 nan 0.000 0.523 211 L N 0.672 121.914 121.223 0.033 0.000 2.127 211 L HA -0.044 4.382 4.340 0.142 0.000 0.211 211 L C 2.309 179.223 176.870 0.074 0.000 1.089 211 L CA 1.903 56.785 54.840 0.069 0.000 0.757 211 L CB -1.138 40.933 42.059 0.021 0.000 0.899 211 L HN 0.770 nan 8.230 nan 0.000 0.434 212 E N 0.064 120.283 120.200 0.031 0.000 2.051 212 E HA -0.216 4.219 4.350 0.142 0.000 0.192 212 E C 2.142 178.759 176.600 0.028 0.000 0.991 212 E CA 1.784 58.200 56.400 0.026 0.000 0.799 212 E CB -0.295 29.408 29.700 0.005 0.000 0.748 212 E HN 0.603 nan 8.360 nan 0.000 0.449 213 E N -0.154 120.053 120.200 0.012 0.000 2.110 213 E HA -0.133 4.302 4.350 0.142 0.000 0.193 213 E C 2.037 178.623 176.600 -0.023 0.000 0.988 213 E CA 1.062 57.459 56.400 -0.007 0.000 0.804 213 E CB -0.138 29.554 29.700 -0.014 0.000 0.745 213 E HN 0.282 nan 8.360 nan 0.000 0.458 214 M N -0.173 119.426 119.600 -0.002 0.000 2.175 214 M HA -0.116 4.449 4.480 0.142 0.000 0.264 214 M C 2.322 178.538 176.300 -0.140 0.000 1.063 214 M CA 1.300 56.556 55.300 -0.073 0.000 1.119 214 M CB -0.144 32.477 32.600 0.035 0.000 1.377 214 M HN 0.148 nan 8.290 nan 0.000 0.415 215 M N -0.567 119.097 119.600 0.106 0.000 2.132 215 M HA -0.152 4.414 4.480 0.142 0.000 0.263 215 M C 2.134 178.468 176.300 0.057 0.000 1.065 215 M CA 1.641 57.069 55.300 0.213 0.000 1.122 215 M CB -0.727 32.023 32.600 0.251 0.000 1.365 215 M HN 0.272 nan 8.290 nan 0.000 0.411 216 T N 1.040 115.605 114.554 0.018 0.000 2.665 216 T HA -0.177 4.258 4.350 0.142 0.000 0.268 216 T C 1.891 176.562 174.700 -0.049 0.000 1.035 216 T CA 1.741 63.836 62.100 -0.008 0.000 1.151 216 T CB -0.475 68.387 68.868 -0.011 0.000 0.862 216 T HN 0.512 nan 8.240 nan 0.000 0.438 217 A N 0.334 123.099 122.820 -0.093 0.000 1.902 217 A HA -0.100 4.305 4.320 0.142 0.000 0.217 217 A C 2.268 179.756 177.584 -0.159 0.000 1.181 217 A CA 1.356 53.320 52.037 -0.122 0.000 0.623 217 A CB -0.935 17.979 19.000 -0.143 0.000 0.818 217 A HN 0.626 nan 8.150 nan 0.000 0.443 218 c N 0.086 118.527 118.600 -0.264 0.000 2.525 218 c HA 0.329 4.985 4.570 0.142 0.000 0.313 218 c C 1.011 175.049 174.090 -0.087 0.000 1.311 218 c CA -0.553 55.611 56.329 -0.274 0.000 1.725 218 c CB -2.099 40.011 42.510 -0.666 0.000 1.926 218 c HN 0.706 nan 8.230 nan 0.000 0.595 219 Q N 0.000 119.781 119.800 -0.032 0.000 0.000 219 Q HA 0.000 4.425 4.340 0.142 0.000 0.000 219 Q CA 0.000 55.820 55.803 0.028 0.000 0.000 219 Q CB 0.000 28.758 28.738 0.034 0.000 0.000 219 Q HN 0.000 nan 8.270 nan 0.000 0.000