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 2ont_1_A DATA FIRST_RESID 148 DATA SEQUENCE TSILDIRQGP KEPFRDYVDR FYKTLRAEQS QEVKNWMTET LLVQNANPDC DATA SEQUENCE KTILKALGPG ATLEEMMTAC QGV 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 148 T HA 0.000 nan 4.350 nan 0.000 0.000 148 T C 0.000 174.632 174.700 -0.113 0.000 0.000 148 T CA 0.000 62.052 62.100 -0.081 0.000 0.000 148 T CB 0.000 68.822 68.868 -0.076 0.000 0.000 149 S N 0.761 116.382 115.700 -0.132 0.000 2.652 149 S HA 0.556 5.043 4.470 0.028 0.000 0.270 149 S C 1.436 175.891 174.600 -0.242 0.000 1.243 149 S CA -0.215 57.875 58.200 -0.184 0.000 0.999 149 S CB 0.512 63.596 63.200 -0.193 0.000 0.973 149 S HN 1.106 nan 8.310 nan 0.000 0.544 150 I N 2.555 122.934 120.570 -0.318 0.000 2.454 150 I HA -0.012 4.175 4.170 0.028 0.000 0.254 150 I C 1.560 177.456 176.117 -0.369 0.000 1.156 150 I CA 1.407 62.451 61.300 -0.427 0.000 1.433 150 I CB -0.404 37.298 38.000 -0.495 0.000 1.082 150 I HN 0.744 nan 8.210 nan 0.000 0.432 151 L N -0.428 120.566 121.223 -0.381 0.000 2.554 151 L HA 0.002 4.359 4.340 0.028 0.000 0.226 151 L C 1.438 178.201 176.870 -0.179 0.000 1.137 151 L CA 0.330 54.951 54.840 -0.366 0.000 0.863 151 L CB -0.633 41.072 42.059 -0.589 0.000 0.985 151 L HN 0.163 nan 8.230 nan 0.000 0.451 152 D N 0.246 120.558 120.400 -0.147 0.000 2.301 152 D HA 0.084 4.741 4.640 0.028 0.000 0.206 152 D C 1.063 177.354 176.300 -0.014 0.000 0.979 152 D CA 0.316 54.272 54.000 -0.074 0.000 0.874 152 D CB 0.543 41.295 40.800 -0.080 0.000 0.968 152 D HN 0.093 nan 8.370 nan 0.000 0.510 153 I N 3.514 124.081 120.570 -0.005 0.000 2.705 153 I HA -0.036 4.151 4.170 0.028 0.000 0.291 153 I C 0.680 176.948 176.117 0.252 0.000 1.146 153 I CA 0.486 61.851 61.300 0.109 0.000 1.383 153 I CB -0.754 37.298 38.000 0.085 0.000 1.454 153 I HN -0.265 nan 8.210 nan 0.000 0.581 154 R N 5.156 125.757 120.500 0.168 0.000 2.474 154 R HA 0.346 4.702 4.340 0.028 0.000 0.295 154 R C 0.014 176.339 176.300 0.040 0.000 0.980 154 R CA -0.824 55.336 56.100 0.099 0.000 0.934 154 R CB 1.748 32.062 30.300 0.024 0.000 1.101 154 R HN 0.556 nan 8.270 nan 0.000 0.469 155 Q N 0.927 120.526 119.800 -0.335 0.000 2.314 155 Q HA 0.261 4.618 4.340 0.028 0.000 0.258 155 Q C 0.058 175.947 176.000 -0.185 0.000 0.954 155 Q CA -0.209 55.319 55.803 -0.458 0.000 0.890 155 Q CB 1.084 29.150 28.738 -1.120 0.000 1.210 155 Q HN 0.778 nan 8.270 nan 0.000 0.410 156 G N 2.975 111.730 108.800 -0.074 0.000 2.651 156 G HA2 0.243 4.220 3.960 0.028 0.000 0.260 156 G HA3 0.243 4.220 3.960 0.028 0.000 0.260 156 G C -1.993 172.880 174.900 -0.045 0.000 1.216 156 G CA -1.042 44.035 45.100 -0.039 0.000 0.913 156 G HN 0.728 nan 8.290 nan 0.000 0.535 157 P HA 0.269 nan 4.420 nan 0.000 0.261 157 P C 0.677 177.976 177.300 -0.002 0.000 1.268 157 P CA 0.618 63.707 63.100 -0.018 0.000 0.833 157 P CB 0.582 32.273 31.700 -0.016 0.000 1.231 158 K N -0.267 120.136 120.400 0.004 0.000 2.438 158 K HA 0.187 4.523 4.320 0.028 0.000 0.205 158 K C 0.338 176.952 176.600 0.025 0.000 1.033 158 K CA -0.134 56.161 56.287 0.014 0.000 1.089 158 K CB -0.292 32.215 32.500 0.011 0.000 0.857 158 K HN 0.233 nan 8.250 nan 0.000 0.522 159 E N 2.127 122.344 120.200 0.028 0.000 2.174 159 E HA 0.300 4.667 4.350 0.028 0.000 0.282 159 E C -2.668 173.979 176.600 0.078 0.000 0.992 159 E CA -2.308 54.121 56.400 0.048 0.000 0.803 159 E CB 1.235 30.965 29.700 0.049 0.000 1.090 159 E HN 0.101 nan 8.360 nan 0.000 0.396 160 P HA -0.012 nan 4.420 nan 0.000 0.268 160 P C -0.185 177.222 177.300 0.179 0.000 1.204 160 P CA -0.003 63.170 63.100 0.121 0.000 0.768 160 P CB 0.312 32.067 31.700 0.091 0.000 0.842 161 F N 3.767 123.768 119.950 0.085 0.000 2.250 161 F HA -0.204 4.340 4.527 0.027 0.000 0.301 161 F C 1.871 177.767 175.800 0.160 0.000 1.077 161 F CA 1.561 59.647 58.000 0.144 0.000 1.348 161 F CB 0.062 39.122 39.000 0.100 0.000 1.040 161 F HN 0.236 nan 8.300 nan 0.000 0.509 162 R N -0.268 120.309 120.500 0.129 0.000 2.153 162 R HA -0.088 4.268 4.340 0.028 0.000 0.218 162 R C 1.611 177.895 176.300 -0.026 0.000 1.072 162 R CA 1.227 57.342 56.100 0.025 0.000 0.990 162 R CB -0.391 29.954 30.300 0.074 0.000 0.889 162 R HN 0.283 nan 8.270 nan 0.000 0.452 163 D N 0.035 120.450 120.400 0.025 0.000 2.149 163 D HA -0.156 4.501 4.640 0.028 0.000 0.201 163 D C 1.596 177.918 176.300 0.038 0.000 0.972 163 D CA 0.948 54.967 54.000 0.032 0.000 0.835 163 D CB -0.225 40.608 40.800 0.055 0.000 0.966 163 D HN 0.178 nan 8.370 nan 0.000 0.476 164 Y N 1.851 122.085 120.300 -0.110 0.000 2.145 164 Y HA -0.198 4.370 4.550 0.031 0.000 0.286 164 Y C 2.115 177.929 175.900 -0.143 0.000 1.145 164 Y CA 1.065 59.087 58.100 -0.130 0.000 1.148 164 Y CB -0.561 37.788 38.460 -0.185 0.000 0.981 164 Y HN -0.223 nan 8.280 nan 0.000 0.507 165 V N 0.953 120.548 119.914 -0.532 0.000 2.392 165 V HA -0.300 3.837 4.120 0.028 0.000 0.249 165 V C 2.084 178.145 176.094 -0.055 0.000 1.059 165 V CA 2.290 64.315 62.300 -0.458 0.000 1.051 165 V CB -0.666 30.923 31.823 -0.390 0.000 0.658 165 V HN 0.417 nan 8.190 nan 0.000 0.455 166 D N -0.425 119.947 120.400 -0.046 0.000 2.097 166 D HA -0.108 4.549 4.640 0.028 0.000 0.197 166 D C 2.416 178.732 176.300 0.028 0.000 0.984 166 D CA 1.057 55.072 54.000 0.025 0.000 0.826 166 D CB -0.230 40.572 40.800 0.003 0.000 0.973 166 D HN 0.386 nan 8.370 nan 0.000 0.460 167 R N -0.103 120.389 120.500 -0.013 0.000 2.082 167 R HA -0.159 4.197 4.340 0.028 0.000 0.234 167 R C 2.359 178.622 176.300 -0.061 0.000 1.136 167 R CA 0.976 57.064 56.100 -0.020 0.000 0.935 167 R CB -0.889 29.418 30.300 0.013 0.000 0.842 167 R HN 0.183 nan 8.270 nan 0.000 0.430 168 F N 0.748 120.509 119.950 -0.315 0.000 2.063 168 F HA -0.351 4.190 4.527 0.024 0.000 0.298 168 F C 2.065 177.636 175.800 -0.380 0.000 1.105 168 F CA 1.829 59.570 58.000 -0.432 0.000 1.215 168 F CB -0.428 38.135 39.000 -0.727 0.000 0.972 168 F HN 0.013 nan 8.300 nan 0.000 0.483 169 Y N -0.010 120.289 120.300 -0.002 0.000 2.314 169 Y HA -0.068 4.493 4.550 0.019 0.000 0.293 169 Y C 2.620 178.464 175.900 -0.092 0.000 1.129 169 Y CA 1.823 59.901 58.100 -0.035 0.000 1.201 169 Y CB -1.131 37.340 38.460 0.019 0.000 0.999 169 Y HN 0.065 nan 8.280 nan 0.000 0.541 170 K N -0.067 120.358 120.400 0.043 0.000 2.032 170 K HA -0.170 4.167 4.320 0.028 0.000 0.209 170 K C 2.062 178.613 176.600 -0.081 0.000 1.048 170 K CA 2.220 58.500 56.287 -0.011 0.000 0.927 170 K CB -1.679 30.812 32.500 -0.014 0.000 0.712 170 K HN 0.338 nan 8.250 nan 0.000 0.441 171 T N 1.126 115.587 114.554 -0.155 0.000 2.674 171 T HA -0.055 4.311 4.350 0.028 0.000 0.265 171 T C 1.823 176.365 174.700 -0.264 0.000 1.039 171 T CA 1.085 63.057 62.100 -0.213 0.000 1.150 171 T CB -0.296 68.408 68.868 -0.273 0.000 0.864 171 T HN 0.316 nan 8.240 nan 0.000 0.427 172 L N 0.894 121.883 121.223 -0.391 0.000 2.081 172 L HA -0.150 4.207 4.340 0.028 0.000 0.212 172 L C 2.584 179.352 176.870 -0.171 0.000 1.080 172 L CA 1.813 56.427 54.840 -0.376 0.000 0.754 172 L CB -0.401 41.347 42.059 -0.518 0.000 0.893 172 L HN 0.264 nan 8.230 nan 0.000 0.433 173 R N -0.899 119.547 120.500 -0.090 0.000 2.148 173 R HA -0.062 4.294 4.340 0.028 0.000 0.223 173 R C 2.162 178.434 176.300 -0.047 0.000 1.088 173 R CA 1.065 57.146 56.100 -0.031 0.000 0.985 173 R CB -0.158 30.148 30.300 0.009 0.000 0.880 173 R HN 0.428 nan 8.270 nan 0.000 0.451 174 A N 0.693 123.471 122.820 -0.071 0.000 2.021 174 A HA -0.036 4.301 4.320 0.028 0.000 0.216 174 A C 0.680 178.219 177.584 -0.075 0.000 1.163 174 A CA 0.150 52.148 52.037 -0.065 0.000 0.676 174 A CB 0.029 18.988 19.000 -0.069 0.000 0.818 174 A HN 0.121 nan 8.150 nan 0.000 0.453 175 E N 0.025 120.163 120.200 -0.103 0.000 2.437 175 E HA 0.377 4.744 4.350 0.028 0.000 0.263 175 E C 0.464 177.026 176.600 -0.064 0.000 1.030 175 E CA 0.964 57.303 56.400 -0.100 0.000 0.934 175 E CB 0.193 29.808 29.700 -0.142 0.000 0.943 175 E HN 0.494 nan 8.360 nan 0.000 0.444 176 Q N 1.768 121.539 119.800 -0.048 0.000 2.279 176 Q HA 0.256 4.613 4.340 0.028 0.000 0.256 176 Q C 1.094 177.083 176.000 -0.017 0.000 0.937 176 Q CA 0.219 56.006 55.803 -0.027 0.000 0.933 176 Q CB 0.880 29.607 28.738 -0.019 0.000 1.189 176 Q HN 0.671 nan 8.270 nan 0.000 0.417 177 S N 1.516 117.212 115.700 -0.007 0.000 2.372 177 S HA -0.251 4.235 4.470 0.028 0.000 0.227 177 S C 1.768 176.378 174.600 0.017 0.000 1.044 177 S CA 1.520 59.724 58.200 0.006 0.000 1.050 177 S CB 0.066 63.272 63.200 0.011 0.000 0.901 177 S HN 0.803 nan 8.310 nan 0.000 0.447 178 Q N 0.540 120.350 119.800 0.016 0.000 2.167 178 Q HA -0.075 4.282 4.340 0.028 0.000 0.202 178 Q C 2.121 178.142 176.000 0.037 0.000 0.970 178 Q CA 1.050 56.868 55.803 0.024 0.000 0.855 178 Q CB -0.274 28.475 28.738 0.018 0.000 0.911 178 Q HN 0.529 nan 8.270 nan 0.000 0.438 179 E N 0.007 120.225 120.200 0.029 0.000 2.017 179 E HA -0.131 4.236 4.350 0.028 0.000 0.193 179 E C 2.204 178.855 176.600 0.085 0.000 0.997 179 E CA 1.521 57.948 56.400 0.045 0.000 0.804 179 E CB -0.946 28.760 29.700 0.010 0.000 0.757 179 E HN 0.355 nan 8.360 nan 0.000 0.448 180 V N 0.115 120.062 119.914 0.055 0.000 2.392 180 V HA -0.206 3.931 4.120 0.028 0.000 0.249 180 V C 2.313 178.506 176.094 0.166 0.000 1.059 180 V CA 1.962 64.318 62.300 0.093 0.000 1.051 180 V CB -0.522 31.309 31.823 0.013 0.000 0.658 180 V HN 0.063 nan 8.190 nan 0.000 0.455 181 K N 0.488 120.952 120.400 0.105 0.000 2.009 181 K HA -0.218 4.118 4.320 0.028 0.000 0.210 181 K C 2.185 178.840 176.600 0.091 0.000 1.049 181 K CA 2.145 58.486 56.287 0.090 0.000 0.929 181 K CB -0.329 32.205 32.500 0.056 0.000 0.714 181 K HN 0.593 nan 8.250 nan 0.000 0.440 182 N N -0.024 118.731 118.700 0.092 0.000 2.142 182 N HA -0.182 4.574 4.740 0.028 0.000 0.186 182 N C 1.437 176.997 175.510 0.084 0.000 1.023 182 N CA 1.083 54.174 53.050 0.069 0.000 0.852 182 N CB -0.618 37.908 38.487 0.064 0.000 0.998 182 N HN 0.335 nan 8.380 nan 0.000 0.424 183 W N 2.378 123.676 121.300 -0.004 0.000 2.335 183 W HA -0.146 4.521 4.660 0.010 0.000 0.311 183 W C 2.474 178.995 176.519 0.004 0.000 1.213 183 W CA 1.721 59.065 57.345 -0.002 0.000 1.274 183 W CB -0.359 29.096 29.460 -0.008 0.000 1.148 183 W HN -0.002 nan 8.180 nan 0.000 0.498 184 M N 0.482 120.218 119.600 0.227 0.000 2.163 184 M HA -0.306 4.190 4.480 0.028 0.000 0.258 184 M C 2.162 178.381 176.300 -0.135 0.000 1.071 184 M CA 3.450 58.788 55.300 0.064 0.000 1.093 184 M CB -1.241 31.436 32.600 0.127 0.000 1.285 184 M HN 0.207 nan 8.290 nan 0.000 0.420 185 T N -1.378 113.130 114.554 -0.077 0.000 2.904 185 T HA -0.139 4.227 4.350 0.028 0.000 0.267 185 T C 1.402 176.020 174.700 -0.136 0.000 1.059 185 T CA 1.411 63.462 62.100 -0.081 0.000 1.137 185 T CB -0.583 68.265 68.868 -0.033 0.000 0.879 185 T HN 0.762 nan 8.240 nan 0.000 0.467 186 E N 1.344 121.432 120.200 -0.187 0.000 2.072 186 E HA -0.081 4.286 4.350 0.028 0.000 0.191 186 E C 2.160 178.579 176.600 -0.303 0.000 0.985 186 E CA 1.639 57.913 56.400 -0.211 0.000 0.801 186 E CB -1.252 28.334 29.700 -0.191 0.000 0.750 186 E HN 0.419 nan 8.360 nan 0.000 0.452 187 T N 1.259 115.499 114.554 -0.523 0.000 2.665 187 T HA -0.162 4.205 4.350 0.028 0.000 0.268 187 T C 1.759 176.282 174.700 -0.295 0.000 1.035 187 T CA 1.445 63.206 62.100 -0.564 0.000 1.151 187 T CB -0.346 67.902 68.868 -1.033 0.000 0.862 187 T HN 0.131 nan 8.240 nan 0.000 0.438 188 L N 0.148 121.237 121.223 -0.222 0.000 2.056 188 L HA -0.001 4.355 4.340 0.028 0.000 0.207 188 L C 2.404 179.214 176.870 -0.099 0.000 1.078 188 L CA 0.962 55.727 54.840 -0.124 0.000 0.749 188 L CB -0.288 41.721 42.059 -0.083 0.000 0.901 188 L HN 0.244 nan 8.230 nan 0.000 0.433 189 L N -0.936 120.224 121.223 -0.106 0.000 2.083 189 L HA -0.185 4.172 4.340 0.028 0.000 0.209 189 L C 2.219 179.043 176.870 -0.076 0.000 1.083 189 L CA 1.548 56.341 54.840 -0.078 0.000 0.752 189 L CB -0.220 41.795 42.059 -0.073 0.000 0.899 189 L HN -0.036 nan 8.230 nan 0.000 0.433 190 V N -0.692 119.162 119.914 -0.100 0.000 2.379 190 V HA -0.252 3.885 4.120 0.028 0.000 0.245 190 V C 2.509 178.564 176.094 -0.066 0.000 1.044 190 V CA 1.864 64.115 62.300 -0.082 0.000 1.036 190 V CB -0.585 31.179 31.823 -0.099 0.000 0.664 190 V HN 0.555 nan 8.190 nan 0.000 0.453 191 Q N -0.075 119.679 119.800 -0.076 0.000 2.224 191 Q HA -0.163 4.193 4.340 0.028 0.000 0.203 191 Q C 1.481 177.458 176.000 -0.038 0.000 0.970 191 Q CA 1.115 56.886 55.803 -0.054 0.000 0.865 191 Q CB 0.026 28.729 28.738 -0.058 0.000 0.922 191 Q HN 0.590 nan 8.270 nan 0.000 0.445 192 N N -0.442 118.234 118.700 -0.041 0.000 2.280 192 N HA 0.129 4.885 4.740 0.028 0.000 0.192 192 N C -0.515 174.980 175.510 -0.025 0.000 1.109 192 N CA 0.209 53.242 53.050 -0.029 0.000 0.855 192 N CB 0.514 38.984 38.487 -0.028 0.000 0.974 192 N HN 0.116 nan 8.380 nan 0.000 0.482 193 A N 1.228 124.031 122.820 -0.028 0.000 2.371 193 A HA 0.297 4.634 4.320 0.028 0.000 0.257 193 A C 0.551 178.124 177.584 -0.018 0.000 1.089 193 A CA -0.631 51.392 52.037 -0.023 0.000 0.794 193 A CB 0.004 18.988 19.000 -0.026 0.000 1.029 193 A HN 0.443 nan 8.150 nan 0.000 0.488 194 N N 1.809 120.501 118.700 -0.014 0.000 2.273 194 N HA 0.096 4.852 4.740 0.028 0.000 0.227 194 N C -2.297 173.207 175.510 -0.010 0.000 1.292 194 N CA -0.471 52.572 53.050 -0.011 0.000 0.875 194 N CB -0.276 38.205 38.487 -0.009 0.000 1.105 194 N HN 0.235 nan 8.380 nan 0.000 0.434 195 P HA -0.043 nan 4.420 nan 0.000 0.217 195 P C 0.964 178.260 177.300 -0.006 0.000 1.150 195 P CA 2.147 65.243 63.100 -0.007 0.000 0.832 195 P CB -0.436 31.261 31.700 -0.005 0.000 0.787 196 D N -0.809 119.587 120.400 -0.006 0.000 2.084 196 D HA -0.214 4.443 4.640 0.028 0.000 0.194 196 D C 2.033 178.329 176.300 -0.007 0.000 0.990 196 D CA 1.733 55.729 54.000 -0.005 0.000 0.826 196 D CB -1.435 39.362 40.800 -0.005 0.000 0.971 196 D HN 0.112 nan 8.370 nan 0.000 0.453 197 C N 0.001 119.296 119.300 -0.009 0.000 2.442 197 C HA -0.002 4.475 4.460 0.028 0.000 0.279 197 C C 2.688 177.671 174.990 -0.012 0.000 1.237 197 C CA 1.285 60.297 59.018 -0.010 0.000 1.722 197 C CB -0.677 27.056 27.740 -0.013 0.000 2.056 197 C HN 0.611 nan 8.230 nan 0.000 0.469 198 K N -0.002 120.390 120.400 -0.014 0.000 2.207 198 K HA -0.251 4.086 4.320 0.028 0.000 0.208 198 K C 1.749 178.342 176.600 -0.012 0.000 1.046 198 K CA 2.068 58.346 56.287 -0.016 0.000 0.929 198 K CB -0.197 32.294 32.500 -0.015 0.000 0.720 198 K HN 0.548 nan 8.250 nan 0.000 0.463 199 T N 0.844 115.393 114.554 -0.008 0.000 2.732 199 T HA -0.061 4.305 4.350 0.028 0.000 0.261 199 T C 1.775 176.473 174.700 -0.004 0.000 1.040 199 T CA 1.485 63.582 62.100 -0.004 0.000 1.145 199 T CB -0.105 68.762 68.868 -0.003 0.000 0.866 199 T HN 0.192 nan 8.240 nan 0.000 0.427 200 I N 0.947 121.514 120.570 -0.005 0.000 2.226 200 I HA -0.124 4.062 4.170 0.028 0.000 0.245 200 I C 2.244 178.357 176.117 -0.006 0.000 1.100 200 I CA 1.125 62.422 61.300 -0.004 0.000 1.374 200 I CB -0.531 37.466 38.000 -0.005 0.000 1.057 200 I HN 0.171 nan 8.210 nan 0.000 0.413 201 L N 0.541 121.758 121.223 -0.010 0.000 2.017 201 L HA -0.222 4.135 4.340 0.028 0.000 0.208 201 L C 2.560 179.423 176.870 -0.011 0.000 1.073 201 L CA 1.652 56.483 54.840 -0.014 0.000 0.745 201 L CB -0.594 41.450 42.059 -0.023 0.000 0.894 201 L HN 0.179 nan 8.230 nan 0.000 0.432 202 K N 0.096 120.491 120.400 -0.008 0.000 2.103 202 K HA -0.039 4.297 4.320 0.028 0.000 0.204 202 K C 2.050 178.653 176.600 0.005 0.000 1.052 202 K CA 1.102 57.389 56.287 -0.001 0.000 0.945 202 K CB -0.237 32.264 32.500 0.002 0.000 0.722 202 K HN 0.241 nan 8.250 nan 0.000 0.443 203 A N 1.025 123.847 122.820 0.003 0.000 2.259 203 A HA -0.055 4.282 4.320 0.028 0.000 0.212 203 A C 1.734 179.322 177.584 0.006 0.000 1.178 203 A CA 0.897 52.938 52.037 0.005 0.000 0.734 203 A CB -0.529 18.473 19.000 0.003 0.000 0.774 203 A HN 0.186 nan 8.150 nan 0.000 0.481 204 L N -1.295 119.931 121.223 0.005 0.000 2.509 204 L HA 0.225 4.582 4.340 0.028 0.000 0.222 204 L C 1.386 178.263 176.870 0.012 0.000 1.123 204 L CA 0.363 55.207 54.840 0.006 0.000 0.856 204 L CB -0.685 41.375 42.059 0.002 0.000 0.985 204 L HN 0.595 nan 8.230 nan 0.000 0.456 205 G N 0.957 109.766 108.800 0.016 0.000 2.860 205 G HA2 -0.195 3.782 3.960 0.028 0.000 0.553 205 G HA3 -0.195 3.782 3.960 0.028 0.000 0.553 205 G C -2.462 172.458 174.900 0.034 0.000 1.439 205 G CA -0.949 44.166 45.100 0.025 0.000 0.879 205 G HN 0.082 nan 8.290 nan 0.000 0.545 206 P HA 0.391 nan 4.420 nan 0.000 0.267 206 P C 1.052 178.390 177.300 0.062 0.000 1.200 206 P CA 1.629 64.774 63.100 0.075 0.000 0.772 206 P CB 0.624 32.376 31.700 0.086 0.000 0.855 207 G N 0.701 109.545 108.800 0.073 0.000 2.157 207 G HA2 -0.113 3.864 3.960 0.028 0.000 0.239 207 G HA3 -0.113 3.864 3.960 0.028 0.000 0.239 207 G C 0.398 175.320 174.900 0.036 0.000 0.982 207 G CA 0.033 45.172 45.100 0.064 0.000 0.650 207 G HN 0.882 nan 8.290 nan 0.000 0.527 208 A N 0.205 123.039 122.820 0.023 0.000 2.498 208 A HA 0.621 4.958 4.320 0.028 0.000 0.239 208 A C 0.964 178.551 177.584 0.005 0.000 1.068 208 A CA 1.373 53.416 52.037 0.011 0.000 0.766 208 A CB 0.260 19.262 19.000 0.003 0.000 1.003 208 A HN 0.769 nan 8.150 nan 0.000 0.497 209 T N 1.232 115.789 114.554 0.005 0.000 2.813 209 T HA 0.179 4.545 4.350 0.028 0.000 0.297 209 T C 1.602 176.298 174.700 -0.006 0.000 1.036 209 T CA -0.134 61.967 62.100 0.002 0.000 1.044 209 T CB 0.301 69.171 68.868 0.003 0.000 0.993 209 T HN 0.552 nan 8.240 nan 0.000 0.535 210 L N 1.969 123.187 121.223 -0.008 0.000 2.017 210 L HA -0.014 4.343 4.340 0.028 0.000 0.208 210 L C 2.509 179.373 176.870 -0.009 0.000 1.073 210 L CA 1.852 56.685 54.840 -0.012 0.000 0.745 210 L CB -0.832 41.220 42.059 -0.012 0.000 0.894 210 L HN 0.799 nan 8.230 nan 0.000 0.432 211 E N -0.270 119.927 120.200 -0.005 0.000 2.048 211 E HA -0.318 4.049 4.350 0.028 0.000 0.202 211 E C 2.000 178.598 176.600 -0.004 0.000 1.021 211 E CA 2.167 58.565 56.400 -0.004 0.000 0.825 211 E CB -0.144 29.555 29.700 -0.002 0.000 0.756 211 E HN 0.638 nan 8.360 nan 0.000 0.454 212 E N -0.247 119.952 120.200 -0.003 0.000 2.118 212 E HA -0.210 4.156 4.350 0.028 0.000 0.195 212 E C 2.260 178.857 176.600 -0.005 0.000 0.992 212 E CA 1.437 57.835 56.400 -0.003 0.000 0.804 212 E CB -0.116 29.584 29.700 -0.000 0.000 0.741 212 E HN 0.391 nan 8.360 nan 0.000 0.458 213 M N -0.340 119.254 119.600 -0.009 0.000 2.117 213 M HA -0.175 4.322 4.480 0.028 0.000 0.262 213 M C 2.328 178.621 176.300 -0.011 0.000 1.065 213 M CA 1.500 56.792 55.300 -0.013 0.000 1.114 213 M CB -0.196 32.392 32.600 -0.019 0.000 1.361 213 M HN 0.176 nan 8.290 nan 0.000 0.408 214 M N -1.019 118.575 119.600 -0.010 0.000 2.200 214 M HA -0.119 4.378 4.480 0.028 0.000 0.265 214 M C 2.117 178.413 176.300 -0.007 0.000 1.066 214 M CA 1.407 56.702 55.300 -0.009 0.000 1.127 214 M CB -0.483 32.112 32.600 -0.008 0.000 1.379 214 M HN 0.215 nan 8.290 nan 0.000 0.420 215 T N 0.893 115.444 114.554 -0.005 0.000 2.684 215 T HA -0.149 4.218 4.350 0.028 0.000 0.267 215 T C 1.818 176.516 174.700 -0.004 0.000 1.036 215 T CA 1.735 63.833 62.100 -0.004 0.000 1.148 215 T CB -0.315 68.552 68.868 -0.003 0.000 0.863 215 T HN 0.507 nan 8.240 nan 0.000 0.436 216 A N -0.120 122.698 122.820 -0.004 0.000 2.067 216 A HA -0.043 4.294 4.320 0.028 0.000 0.219 216 A C 2.207 179.788 177.584 -0.005 0.000 1.158 216 A CA 0.969 53.003 52.037 -0.004 0.000 0.661 216 A CB -0.706 18.291 19.000 -0.004 0.000 0.801 216 A HN 0.629 nan 8.150 nan 0.000 0.452 217 C N 0.938 120.234 119.300 -0.006 0.000 2.693 217 C HA 0.192 4.669 4.460 0.028 0.000 0.286 217 C C 1.040 176.027 174.990 -0.006 0.000 1.277 217 C CA -0.407 58.607 59.018 -0.007 0.000 1.705 217 C CB -1.873 25.862 27.740 -0.009 0.000 1.879 217 C HN 0.754 nan 8.230 nan 0.000 0.607 218 Q N 0.608 120.405 119.800 -0.005 0.000 2.286 218 Q HA 0.360 4.716 4.340 0.028 0.000 0.290 218 Q C 1.066 177.064 176.000 -0.004 0.000 1.049 218 Q CA 1.137 56.937 55.803 -0.004 0.000 0.923 218 Q CB 0.341 29.077 28.738 -0.003 0.000 1.183 218 Q HN 0.502 nan 8.270 nan 0.000 0.383 219 G N 1.613 110.411 108.800 -0.004 0.000 2.268 219 G HA2 -0.290 3.686 3.960 0.028 0.000 0.240 219 G HA3 -0.290 3.686 3.960 0.028 0.000 0.240 219 G C 0.266 175.164 174.900 -0.003 0.000 1.010 219 G CA 0.037 45.136 45.100 -0.003 0.000 0.618 219 G HN 0.670 nan 8.290 nan 0.000 0.516 220 V N 0.000 119.912 119.914 -0.004 0.000 2.409 220 V HA 0.000 4.137 4.120 0.028 0.000 0.244 220 V CA 0.000 62.297 62.300 -0.004 0.000 1.235 220 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 220 V HN 0.000 nan 8.190 nan 0.000 0.556