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 3ds2_1_A DATA FIRST_RESID 148 DATA SEQUENCE TSILDIRQGP KEPFRDYVDR FAKTLRAEQA SQEVKNWMTE TLLVQNANPD DATA SEQUENCE CKTILKALGP GATLEEMMTA CQGVGGPGHK ARVL 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 0.228 148 T C 0.000 174.674 174.700 -0.043 0.000 1.109 148 T CA 0.000 62.081 62.100 -0.031 0.000 1.349 148 T CB 0.000 68.848 68.868 -0.033 0.000 0.612 149 S N -0.959 114.712 115.700 -0.048 0.000 2.542 149 S HA 0.608 5.083 4.470 0.008 0.000 0.293 149 S C 0.802 175.342 174.600 -0.099 0.000 1.089 149 S CA -0.718 57.446 58.200 -0.060 0.000 0.961 149 S CB 1.310 64.488 63.200 -0.037 0.000 1.062 149 S HN 0.887 nan 8.310 nan 0.000 0.483 150 I N 4.508 124.988 120.570 -0.150 0.000 2.423 150 I HA -0.087 4.088 4.170 0.008 0.000 0.254 150 I C 1.697 177.718 176.117 -0.160 0.000 1.151 150 I CA 1.519 62.661 61.300 -0.262 0.000 1.421 150 I CB -0.329 37.463 38.000 -0.346 0.000 1.079 150 I HN 0.796 nan 8.210 nan 0.000 0.431 151 L N -0.087 121.088 121.223 -0.080 0.000 2.353 151 L HA -0.174 4.170 4.340 0.008 0.000 0.220 151 L C 1.432 178.303 176.870 0.001 0.000 1.133 151 L CA 0.889 55.712 54.840 -0.029 0.000 0.798 151 L CB -0.755 41.296 42.059 -0.014 0.000 0.922 151 L HN 0.242 nan 8.230 nan 0.000 0.445 152 D N -0.257 120.137 120.400 -0.009 0.000 2.350 152 D HA 0.091 4.736 4.640 0.008 0.000 0.213 152 D C 0.756 177.084 176.300 0.048 0.000 1.031 152 D CA 0.390 54.398 54.000 0.014 0.000 0.861 152 D CB 0.490 41.291 40.800 0.001 0.000 0.926 152 D HN 0.118 nan 8.370 nan 0.000 0.520 153 I N 3.161 123.770 120.570 0.064 0.000 2.308 153 I HA 0.167 4.341 4.170 0.008 0.000 0.293 153 I C 0.525 176.836 176.117 0.323 0.000 1.078 153 I CA -0.114 61.284 61.300 0.165 0.000 1.292 153 I CB -0.085 37.981 38.000 0.109 0.000 1.423 153 I HN -0.142 nan 8.210 nan 0.000 0.493 154 R N 4.480 125.129 120.500 0.249 0.000 2.686 154 R HA 0.515 4.859 4.340 0.008 0.000 0.283 154 R C -0.628 175.650 176.300 -0.037 0.000 0.978 154 R CA -0.940 55.241 56.100 0.135 0.000 0.897 154 R CB 1.940 32.269 30.300 0.048 0.000 1.192 154 R HN 0.482 nan 8.270 nan 0.000 0.457 155 Q N 1.408 120.932 119.800 -0.460 0.000 2.313 155 Q HA 0.234 4.578 4.340 0.008 0.000 0.266 155 Q C 0.006 175.870 176.000 -0.226 0.000 0.989 155 Q CA -0.093 55.367 55.803 -0.572 0.000 0.890 155 Q CB 1.086 29.207 28.738 -1.027 0.000 1.200 155 Q HN 0.837 nan 8.270 nan 0.000 0.396 156 G N 3.664 112.394 108.800 -0.117 0.000 2.569 156 G HA2 0.153 4.118 3.960 0.008 0.000 0.249 156 G HA3 0.153 4.118 3.960 0.008 0.000 0.249 156 G C -1.729 173.126 174.900 -0.075 0.000 1.216 156 G CA -1.029 44.034 45.100 -0.062 0.000 0.845 156 G HN 0.644 nan 8.290 nan 0.000 0.568 157 P HA -0.026 nan 4.420 nan 0.000 0.220 157 P C 0.947 178.222 177.300 -0.042 0.000 1.148 157 P CA 1.205 64.278 63.100 -0.044 0.000 0.803 157 P CB 0.407 32.092 31.700 -0.026 0.000 0.782 158 K N -0.321 120.052 120.400 -0.045 0.000 2.387 158 K HA 0.121 4.446 4.320 0.008 0.000 0.203 158 K C 0.542 177.100 176.600 -0.071 0.000 1.030 158 K CA -0.153 56.106 56.287 -0.047 0.000 1.099 158 K CB 0.722 33.199 32.500 -0.038 0.000 0.863 158 K HN 0.230 nan 8.250 nan 0.000 0.529 159 E N 2.932 123.082 120.200 -0.083 0.000 2.290 159 E HA 0.101 4.455 4.350 0.008 0.000 0.277 159 E C -2.497 174.087 176.600 -0.027 0.000 1.035 159 E CA -2.217 54.123 56.400 -0.100 0.000 0.873 159 E CB 0.731 30.380 29.700 -0.085 0.000 1.029 159 E HN -0.149 nan 8.360 nan 0.000 0.419 160 P HA -0.100 nan 4.420 nan 0.000 0.265 160 P C -0.130 177.240 177.300 0.117 0.000 1.187 160 P CA 0.204 63.333 63.100 0.049 0.000 0.766 160 P CB 0.290 32.005 31.700 0.025 0.000 0.820 161 F N 4.129 124.104 119.950 0.042 0.000 2.126 161 F HA -0.216 4.312 4.527 0.001 0.000 0.299 161 F C 2.374 178.234 175.800 0.100 0.000 1.096 161 F CA 1.618 59.681 58.000 0.105 0.000 1.255 161 F CB -0.185 38.856 39.000 0.068 0.000 0.997 161 F HN 0.252 nan 8.300 nan 0.000 0.479 162 R N 0.233 120.767 120.500 0.058 0.000 2.091 162 R HA -0.187 4.158 4.340 0.008 0.000 0.238 162 R C 1.798 178.037 176.300 -0.103 0.000 1.136 162 R CA 2.130 58.203 56.100 -0.045 0.000 0.959 162 R CB -0.532 29.790 30.300 0.035 0.000 0.856 162 R HN 0.259 nan 8.270 nan 0.000 0.437 163 D N -0.676 119.698 120.400 -0.043 0.000 2.144 163 D HA -0.178 4.467 4.640 0.008 0.000 0.200 163 D C 1.534 177.821 176.300 -0.022 0.000 0.978 163 D CA 1.026 55.011 54.000 -0.026 0.000 0.833 163 D CB -0.415 40.382 40.800 -0.005 0.000 0.961 163 D HN 0.307 nan 8.370 nan 0.000 0.470 164 Y N 1.325 121.516 120.300 -0.182 0.000 2.163 164 Y HA -0.141 4.409 4.550 -0.000 0.000 0.288 164 Y C 2.181 177.944 175.900 -0.229 0.000 1.136 164 Y CA 1.002 58.994 58.100 -0.180 0.000 1.147 164 Y CB -0.663 37.683 38.460 -0.189 0.000 0.987 164 Y HN -0.142 nan 8.280 nan 0.000 0.509 165 V N 0.701 120.190 119.914 -0.709 0.000 2.515 165 V HA -0.220 3.905 4.120 0.008 0.000 0.250 165 V C 1.758 177.665 176.094 -0.312 0.000 1.058 165 V CA 2.539 64.405 62.300 -0.723 0.000 1.064 165 V CB -0.590 30.722 31.823 -0.852 0.000 0.675 165 V HN 0.446 nan 8.190 nan 0.000 0.461 166 D N -0.161 120.111 120.400 -0.213 0.000 2.117 166 D HA -0.150 4.494 4.640 0.008 0.000 0.197 166 D C 2.397 178.654 176.300 -0.071 0.000 0.987 166 D CA 1.344 55.283 54.000 -0.102 0.000 0.829 166 D CB -0.253 40.508 40.800 -0.065 0.000 0.961 166 D HN 0.442 nan 8.370 nan 0.000 0.460 167 R N -0.524 119.936 120.500 -0.066 0.000 2.081 167 R HA -0.094 4.251 4.340 0.008 0.000 0.235 167 R C 2.341 178.607 176.300 -0.056 0.000 1.131 167 R CA 0.739 56.818 56.100 -0.035 0.000 0.960 167 R CB -0.527 29.785 30.300 0.019 0.000 0.856 167 R HN 0.216 nan 8.270 nan 0.000 0.436 168 F N 1.360 121.147 119.950 -0.273 0.000 2.102 168 F HA -0.198 4.334 4.527 0.007 0.000 0.298 168 F C 2.355 178.044 175.800 -0.184 0.000 1.105 168 F CA 1.577 59.411 58.000 -0.276 0.000 1.239 168 F CB -0.227 38.474 39.000 -0.499 0.000 0.991 168 F HN -0.003 nan 8.300 nan 0.000 0.474 169 A N 0.227 123.096 122.820 0.080 0.000 1.877 169 A HA -0.199 4.126 4.320 0.008 0.000 0.216 169 A C 2.218 179.773 177.584 -0.048 0.000 1.186 169 A CA 1.860 53.922 52.037 0.042 0.000 0.620 169 A CB -0.723 18.293 19.000 0.026 0.000 0.822 169 A HN 0.438 nan 8.150 nan 0.000 0.443 170 K N -0.926 119.440 120.400 -0.057 0.000 2.032 170 K HA -0.115 4.210 4.320 0.008 0.000 0.209 170 K C 2.112 178.657 176.600 -0.091 0.000 1.048 170 K CA 1.849 58.100 56.287 -0.060 0.000 0.927 170 K CB -0.415 32.057 32.500 -0.046 0.000 0.712 170 K HN 0.486 nan 8.250 nan 0.000 0.441 171 T N 1.753 116.225 114.554 -0.137 0.000 2.821 171 T HA -0.119 4.235 4.350 0.008 0.000 0.267 171 T C 1.688 176.266 174.700 -0.203 0.000 1.046 171 T CA 0.858 62.856 62.100 -0.170 0.000 1.139 171 T CB -0.144 68.593 68.868 -0.219 0.000 0.871 171 T HN 0.068 nan 8.240 nan 0.000 0.454 172 L N 1.298 122.360 121.223 -0.268 0.000 2.083 172 L HA 0.027 4.371 4.340 0.008 0.000 0.209 172 L C 2.440 179.249 176.870 -0.102 0.000 1.083 172 L CA 1.594 56.302 54.840 -0.220 0.000 0.752 172 L CB -0.418 41.513 42.059 -0.213 0.000 0.899 172 L HN 0.069 nan 8.230 nan 0.000 0.433 173 R N -0.725 119.731 120.500 -0.075 0.000 2.105 173 R HA -0.124 4.220 4.340 0.008 0.000 0.239 173 R C 2.067 178.342 176.300 -0.042 0.000 1.135 173 R CA 1.316 57.391 56.100 -0.042 0.000 0.967 173 R CB -0.543 29.738 30.300 -0.032 0.000 0.861 173 R HN 0.506 nan 8.270 nan 0.000 0.442 174 A N 0.726 123.512 122.820 -0.056 0.000 2.123 174 A HA -0.040 4.285 4.320 0.008 0.000 0.214 174 A C 0.720 178.277 177.584 -0.045 0.000 1.152 174 A CA 0.053 52.062 52.037 -0.046 0.000 0.728 174 A CB 0.060 19.031 19.000 -0.048 0.000 0.814 174 A HN 0.112 nan 8.150 nan 0.000 0.464 175 E N 1.305 121.470 120.200 -0.059 0.000 2.360 175 E HA 0.160 4.514 4.350 0.008 0.000 0.269 175 E C -0.254 176.332 176.600 -0.023 0.000 1.022 175 E CA 0.037 56.408 56.400 -0.049 0.000 0.887 175 E CB 0.328 29.985 29.700 -0.072 0.000 0.990 175 E HN 0.319 nan 8.360 nan 0.000 0.426 176 Q N 1.786 121.579 119.800 -0.012 0.000 2.294 176 Q HA 0.595 4.939 4.340 0.008 0.000 0.257 176 Q C -0.993 175.014 176.000 0.011 0.000 0.955 176 Q CA -0.357 55.445 55.803 -0.001 0.000 0.936 176 Q CB 1.509 30.247 28.738 -0.000 0.000 1.188 176 Q HN 0.556 nan 8.270 nan 0.000 0.420 177 A N 1.710 124.540 122.820 0.017 0.000 2.569 177 A HA 0.430 4.755 4.320 0.008 0.000 0.292 177 A C -0.325 177.278 177.584 0.032 0.000 1.032 177 A CA -0.533 51.525 52.037 0.034 0.000 0.669 177 A CB 0.491 19.525 19.000 0.056 0.000 1.290 177 A HN 0.719 nan 8.150 nan 0.000 0.422 178 S N 0.365 116.086 115.700 0.034 0.000 2.580 178 S HA 0.246 4.721 4.470 0.008 0.000 0.266 178 S C 0.998 175.625 174.600 0.045 0.000 1.354 178 S CA 0.957 59.175 58.200 0.030 0.000 1.008 178 S CB 0.879 64.091 63.200 0.020 0.000 0.898 178 S HN 1.117 nan 8.310 nan 0.000 0.555 179 Q N 0.638 120.460 119.800 0.038 0.000 2.079 179 Q HA -0.118 4.227 4.340 0.008 0.000 0.200 179 Q C 2.051 178.090 176.000 0.066 0.000 0.974 179 Q CA 2.289 58.120 55.803 0.046 0.000 0.840 179 Q CB -0.548 28.211 28.738 0.035 0.000 0.898 179 Q HN 0.940 nan 8.270 nan 0.000 0.430 180 E N -1.161 119.073 120.200 0.057 0.000 2.077 180 E HA -0.154 4.200 4.350 0.008 0.000 0.193 180 E C 1.789 178.467 176.600 0.129 0.000 0.989 180 E CA 1.361 57.804 56.400 0.071 0.000 0.800 180 E CB 0.064 29.782 29.700 0.031 0.000 0.746 180 E HN 0.272 nan 8.360 nan 0.000 0.452 181 V N 1.326 121.314 119.914 0.123 0.000 2.343 181 V HA -0.251 3.874 4.120 0.008 0.000 0.247 181 V C 2.237 178.507 176.094 0.293 0.000 1.051 181 V CA 1.851 64.290 62.300 0.231 0.000 1.036 181 V CB -0.370 31.551 31.823 0.163 0.000 0.654 181 V HN 0.243 nan 8.190 nan 0.000 0.451 182 K N 0.113 120.616 120.400 0.170 0.000 2.103 182 K HA -0.179 4.145 4.320 0.008 0.000 0.207 182 K C 2.009 178.703 176.600 0.157 0.000 1.048 182 K CA 1.579 57.946 56.287 0.133 0.000 0.930 182 K CB -0.329 32.218 32.500 0.078 0.000 0.716 182 K HN 0.457 nan 8.250 nan 0.000 0.444 183 N N 0.341 119.138 118.700 0.162 0.000 2.120 183 N HA -0.189 4.555 4.740 0.008 0.000 0.188 183 N C 1.405 177.038 175.510 0.206 0.000 1.024 183 N CA 1.052 54.194 53.050 0.153 0.000 0.852 183 N CB -0.429 38.136 38.487 0.130 0.000 1.003 183 N HN 0.353 nan 8.380 nan 0.000 0.424 184 W N 1.782 123.111 121.300 0.049 0.000 2.388 184 W HA 0.020 4.688 4.660 0.014 0.000 0.294 184 W C 2.149 178.714 176.519 0.076 0.000 1.212 184 W CA 1.031 58.406 57.345 0.051 0.000 1.271 184 W CB -0.294 29.189 29.460 0.037 0.000 1.126 184 W HN -0.051 nan 8.180 nan 0.000 0.535 185 M N -0.047 119.546 119.600 -0.012 0.000 2.080 185 M HA -0.247 4.237 4.480 0.008 0.000 0.260 185 M C 1.941 178.249 176.300 0.014 0.000 1.068 185 M CA 2.551 57.750 55.300 -0.169 0.000 1.109 185 M CB -0.974 31.621 32.600 -0.008 0.000 1.342 185 M HN -0.113 nan 8.290 nan 0.000 0.405 186 T N 0.384 115.013 114.554 0.125 0.000 2.737 186 T HA -0.162 4.193 4.350 0.008 0.000 0.265 186 T C 1.536 176.212 174.700 -0.040 0.000 1.038 186 T CA 1.726 63.899 62.100 0.121 0.000 1.144 186 T CB -0.457 68.481 68.868 0.117 0.000 0.866 186 T HN 0.616 nan 8.240 nan 0.000 0.434 187 E N 0.771 120.952 120.200 -0.033 0.000 2.204 187 E HA -0.106 4.249 4.350 0.008 0.000 0.195 187 E C 1.599 178.138 176.600 -0.101 0.000 0.990 187 E CA 1.336 57.710 56.400 -0.043 0.000 0.821 187 E CB -0.400 29.318 29.700 0.029 0.000 0.750 187 E HN 0.334 nan 8.360 nan 0.000 0.477 188 T N 0.107 114.528 114.554 -0.221 0.000 3.015 188 T HA 0.245 4.599 4.350 0.008 0.000 0.250 188 T C 1.535 176.129 174.700 -0.177 0.000 1.057 188 T CA 0.126 62.063 62.100 -0.273 0.000 1.066 188 T CB 0.252 68.731 68.868 -0.648 0.000 0.959 188 T HN 0.094 nan 8.240 nan 0.000 0.488 189 L N -0.310 120.855 121.223 -0.096 0.000 2.685 189 L HA 0.361 4.705 4.340 0.008 0.000 0.235 189 L C 1.878 178.779 176.870 0.051 0.000 1.070 189 L CA 0.087 54.955 54.840 0.048 0.000 0.888 189 L CB -0.072 42.113 42.059 0.210 0.000 1.203 189 L HN 0.132 nan 8.230 nan 0.000 0.499 190 L N 0.190 121.277 121.223 -0.227 0.000 1.994 190 L HA -0.125 4.220 4.340 0.008 0.000 0.208 190 L C 2.293 179.132 176.870 -0.052 0.000 1.071 190 L CA 1.912 56.430 54.840 -0.537 0.000 0.745 190 L CB -0.312 41.188 42.059 -0.932 0.000 0.892 190 L HN -0.065 nan 8.230 nan 0.000 0.431 191 V N -0.153 119.737 119.914 -0.041 0.000 2.427 191 V HA -0.291 3.833 4.120 0.008 0.000 0.248 191 V C 2.567 178.678 176.094 0.028 0.000 1.051 191 V CA 1.870 64.182 62.300 0.021 0.000 1.048 191 V CB -0.810 31.005 31.823 -0.013 0.000 0.666 191 V HN 0.692 nan 8.190 nan 0.000 0.456 192 Q N 0.443 120.251 119.800 0.014 0.000 2.135 192 Q HA -0.249 4.095 4.340 0.008 0.000 0.204 192 Q C 1.508 177.528 176.000 0.032 0.000 0.981 192 Q CA 1.992 57.804 55.803 0.016 0.000 0.856 192 Q CB -0.077 28.663 28.738 0.005 0.000 0.902 192 Q HN 0.593 nan 8.270 nan 0.000 0.425 193 N N -0.206 118.543 118.700 0.082 0.000 2.230 193 N HA 0.206 4.951 4.740 0.008 0.000 0.202 193 N C -0.572 174.903 175.510 -0.059 0.000 1.119 193 N CA 0.526 53.623 53.050 0.079 0.000 0.851 193 N CB 0.610 39.217 38.487 0.200 0.000 0.990 193 N HN 0.266 nan 8.380 nan 0.000 0.497 194 A N 1.247 124.036 122.820 -0.052 0.000 2.346 194 A HA 0.276 4.601 4.320 0.008 0.000 0.252 194 A C 0.746 178.224 177.584 -0.177 0.000 1.089 194 A CA -0.518 51.392 52.037 -0.212 0.000 0.797 194 A CB 0.151 19.185 19.000 0.056 0.000 1.047 194 A HN 0.406 nan 8.150 nan 0.000 0.494 195 N N 0.653 119.238 118.700 -0.192 0.000 2.354 195 N HA 0.237 4.982 4.740 0.008 0.000 0.246 195 N C -2.451 173.018 175.510 -0.069 0.000 1.285 195 N CA -1.447 51.533 53.050 -0.116 0.000 0.925 195 N CB -0.404 38.017 38.487 -0.111 0.000 1.174 195 N HN 0.144 nan 8.380 nan 0.000 0.478 196 P HA -0.079 nan 4.420 nan 0.000 0.215 196 P C 0.311 177.585 177.300 -0.043 0.000 1.153 196 P CA 1.391 64.466 63.100 -0.042 0.000 0.853 196 P CB 0.137 31.817 31.700 -0.034 0.000 0.788 197 D N -1.581 118.793 120.400 -0.043 0.000 2.123 197 D HA -0.100 4.544 4.640 0.008 0.000 0.200 197 D C 1.979 178.241 176.300 -0.064 0.000 0.976 197 D CA 0.912 54.884 54.000 -0.047 0.000 0.831 197 D CB -1.036 39.740 40.800 -0.040 0.000 0.974 197 D HN 0.123 nan 8.370 nan 0.000 0.469 198 C N 0.638 119.900 119.300 -0.063 0.000 2.446 198 C HA -0.046 4.419 4.460 0.008 0.000 0.277 198 C C 2.503 177.430 174.990 -0.105 0.000 1.275 198 C CA 0.251 59.207 59.018 -0.104 0.000 1.727 198 C CB -0.556 27.175 27.740 -0.014 0.000 2.010 198 C HN 0.346 nan 8.230 nan 0.000 0.486 199 K N 0.702 121.068 120.400 -0.057 0.000 2.063 199 K HA -0.174 4.150 4.320 0.008 0.000 0.208 199 K C 1.882 178.448 176.600 -0.057 0.000 1.048 199 K CA 1.957 58.218 56.287 -0.044 0.000 0.928 199 K CB -0.291 32.190 32.500 -0.032 0.000 0.713 199 K HN 0.415 nan 8.250 nan 0.000 0.442 200 T N 1.200 115.720 114.554 -0.057 0.000 2.746 200 T HA -0.089 4.266 4.350 0.008 0.000 0.267 200 T C 1.785 176.445 174.700 -0.067 0.000 1.039 200 T CA 1.461 63.529 62.100 -0.052 0.000 1.142 200 T CB -0.118 68.723 68.868 -0.046 0.000 0.866 200 T HN 0.190 nan 8.240 nan 0.000 0.444 201 I N 0.593 121.107 120.570 -0.093 0.000 2.252 201 I HA -0.099 4.075 4.170 0.008 0.000 0.245 201 I C 2.205 178.247 176.117 -0.124 0.000 1.102 201 I CA 1.065 62.297 61.300 -0.112 0.000 1.385 201 I CB -0.315 37.597 38.000 -0.147 0.000 1.064 201 I HN 0.197 nan 8.210 nan 0.000 0.414 202 L N 0.415 121.549 121.223 -0.148 0.000 2.083 202 L HA -0.234 4.111 4.340 0.008 0.000 0.209 202 L C 2.457 179.280 176.870 -0.078 0.000 1.083 202 L CA 1.518 56.280 54.840 -0.131 0.000 0.752 202 L CB -0.587 41.400 42.059 -0.121 0.000 0.899 202 L HN 0.197 nan 8.230 nan 0.000 0.433 203 K N -0.043 120.321 120.400 -0.061 0.000 2.211 203 K HA -0.082 4.243 4.320 0.008 0.000 0.203 203 K C 2.129 178.705 176.600 -0.039 0.000 1.050 203 K CA 1.125 57.388 56.287 -0.041 0.000 0.945 203 K CB -0.130 32.350 32.500 -0.033 0.000 0.732 203 K HN 0.276 nan 8.250 nan 0.000 0.451 204 A N 0.849 123.640 122.820 -0.048 0.000 2.066 204 A HA -0.024 4.301 4.320 0.008 0.000 0.218 204 A C 1.915 179.475 177.584 -0.041 0.000 1.157 204 A CA 0.842 52.854 52.037 -0.041 0.000 0.670 204 A CB -0.321 18.652 19.000 -0.046 0.000 0.804 204 A HN 0.131 nan 8.150 nan 0.000 0.453 205 L N -1.289 119.904 121.223 -0.050 0.000 2.131 205 L HA 0.271 4.616 4.340 0.008 0.000 0.206 205 L C 1.368 178.220 176.870 -0.031 0.000 1.087 205 L CA 0.609 55.423 54.840 -0.044 0.000 0.767 205 L CB -0.887 41.137 42.059 -0.057 0.000 0.917 205 L HN 0.574 nan 8.230 nan 0.000 0.441 206 G N -0.670 108.113 108.800 -0.029 0.000 2.612 206 G HA2 -0.131 3.833 3.960 0.008 0.000 0.686 206 G HA3 -0.131 3.833 3.960 0.008 0.000 0.686 206 G C -2.349 172.543 174.900 -0.013 0.000 1.274 206 G CA -0.516 44.574 45.100 -0.017 0.000 0.849 206 G HN -0.053 nan 8.290 nan 0.000 0.595 207 P HA 0.064 nan 4.420 nan 0.000 0.222 207 P C 1.825 179.128 177.300 0.004 0.000 1.147 207 P CA 1.744 64.845 63.100 0.003 0.000 0.790 207 P CB 0.005 31.712 31.700 0.012 0.000 0.780 208 G N -0.545 108.256 108.800 0.002 0.000 2.848 208 G HA2 0.181 4.145 3.960 0.008 0.000 0.208 208 G HA3 0.181 4.145 3.960 0.008 0.000 0.208 208 G C 0.546 175.445 174.900 -0.000 0.000 1.152 208 G CA 0.131 45.233 45.100 0.004 0.000 0.789 208 G HN 0.421 nan 8.290 nan 0.000 0.531 209 A N 0.997 123.813 122.820 -0.007 0.000 2.477 209 A HA 0.522 4.847 4.320 0.008 0.000 0.246 209 A C 1.029 178.612 177.584 -0.003 0.000 1.078 209 A CA 0.409 52.439 52.037 -0.012 0.000 0.770 209 A CB 0.065 19.050 19.000 -0.025 0.000 1.011 209 A HN 0.489 nan 8.150 nan 0.000 0.494 210 T N 0.664 115.219 114.554 0.001 0.000 2.874 210 T HA 0.356 4.710 4.350 0.008 0.000 0.281 210 T C 1.131 175.844 174.700 0.021 0.000 0.994 210 T CA -0.176 61.931 62.100 0.010 0.000 1.015 210 T CB 0.697 69.572 68.868 0.011 0.000 1.028 210 T HN 0.767 nan 8.240 nan 0.000 0.523 211 L N 0.588 121.829 121.223 0.031 0.000 2.042 211 L HA -0.019 4.326 4.340 0.008 0.000 0.210 211 L C 2.537 179.449 176.870 0.069 0.000 1.076 211 L CA 2.184 57.058 54.840 0.057 0.000 0.749 211 L CB -1.154 40.928 42.059 0.038 0.000 0.893 211 L HN 0.928 nan 8.230 nan 0.000 0.432 212 E N -0.107 120.119 120.200 0.042 0.000 2.077 212 E HA -0.267 4.087 4.350 0.008 0.000 0.193 212 E C 2.185 178.802 176.600 0.030 0.000 0.989 212 E CA 1.672 58.095 56.400 0.039 0.000 0.800 212 E CB -0.243 29.472 29.700 0.024 0.000 0.746 212 E HN 0.671 nan 8.360 nan 0.000 0.452 213 E N -0.569 119.639 120.200 0.013 0.000 2.077 213 E HA -0.199 4.156 4.350 0.008 0.000 0.193 213 E C 2.054 178.636 176.600 -0.030 0.000 0.989 213 E CA 1.383 57.779 56.400 -0.008 0.000 0.800 213 E CB -0.101 29.590 29.700 -0.014 0.000 0.746 213 E HN 0.332 nan 8.360 nan 0.000 0.452 214 M N -0.226 119.359 119.600 -0.025 0.000 2.080 214 M HA -0.226 4.259 4.480 0.008 0.000 0.260 214 M C 2.450 178.681 176.300 -0.115 0.000 1.068 214 M CA 1.625 56.858 55.300 -0.111 0.000 1.109 214 M CB -0.252 32.341 32.600 -0.013 0.000 1.342 214 M HN 0.237 nan 8.290 nan 0.000 0.405 215 M N -0.847 118.826 119.600 0.123 0.000 2.117 215 M HA -0.156 4.329 4.480 0.008 0.000 0.262 215 M C 2.068 178.413 176.300 0.075 0.000 1.065 215 M CA 1.649 57.080 55.300 0.218 0.000 1.114 215 M CB -0.608 32.114 32.600 0.202 0.000 1.361 215 M HN 0.281 nan 8.290 nan 0.000 0.408 216 T N 0.587 115.157 114.554 0.027 0.000 2.821 216 T HA -0.020 4.335 4.350 0.008 0.000 0.267 216 T C 1.840 176.525 174.700 -0.026 0.000 1.046 216 T CA 1.360 63.464 62.100 0.006 0.000 1.139 216 T CB -0.255 68.615 68.868 0.002 0.000 0.871 216 T HN 0.474 nan 8.240 nan 0.000 0.454 217 A N 0.203 122.984 122.820 -0.064 0.000 2.015 217 A HA -0.047 4.278 4.320 0.008 0.000 0.219 217 A C 2.312 179.826 177.584 -0.116 0.000 1.163 217 A CA 0.962 52.944 52.037 -0.091 0.000 0.646 217 A CB -0.844 18.088 19.000 -0.114 0.000 0.806 217 A HN 0.615 nan 8.150 nan 0.000 0.448 218 C N 0.171 119.378 119.300 -0.154 0.000 2.791 218 C HA 0.093 4.558 4.460 0.008 0.000 0.270 218 C C 2.560 177.537 174.990 -0.021 0.000 1.257 218 C CA 0.247 59.172 59.018 -0.155 0.000 1.699 218 C CB -1.077 26.425 27.740 -0.397 0.000 1.904 218 C HN 0.840 nan 8.230 nan 0.000 0.603 219 Q N 1.207 121.010 119.800 0.005 0.000 2.226 219 Q HA -0.093 4.252 4.340 0.008 0.000 0.204 219 Q C 1.988 178.003 176.000 0.025 0.000 0.975 219 Q CA 2.098 57.925 55.803 0.039 0.000 0.866 219 Q CB -0.547 28.211 28.738 0.034 0.000 0.915 219 Q HN 0.566 nan 8.270 nan 0.000 0.440 220 G N 1.167 109.970 108.800 0.004 0.000 2.534 220 G HA2 0.057 4.021 3.960 0.008 0.000 0.217 220 G HA3 0.057 4.021 3.960 0.008 0.000 0.217 220 G C 0.517 175.418 174.900 0.002 0.000 1.128 220 G CA 0.193 45.293 45.100 0.001 0.000 0.784 220 G HN 0.183 nan 8.290 nan 0.000 0.542 221 V N 0.702 120.620 119.914 0.006 0.000 2.546 221 V HA 0.668 4.793 4.120 0.008 0.000 0.284 221 V C 0.989 177.089 176.094 0.011 0.000 1.050 221 V CA 0.354 62.655 62.300 0.002 0.000 0.981 221 V CB 0.289 32.108 31.823 -0.006 0.000 0.990 221 V HN 0.839 nan 8.190 nan 0.000 0.474 222 G N 3.573 112.372 108.800 -0.001 0.000 2.698 222 G HA2 0.239 4.204 3.960 0.008 0.000 0.225 222 G HA3 0.239 4.204 3.960 0.008 0.000 0.225 222 G C 0.025 174.919 174.900 -0.010 0.000 1.345 222 G CA -0.290 44.805 45.100 -0.007 0.000 0.871 222 G HN 1.285 nan 8.290 nan 0.000 0.540 223 G N -1.220 107.567 108.800 -0.022 0.000 2.795 223 G HA2 0.801 4.766 3.960 0.008 0.000 0.267 223 G HA3 0.801 4.766 3.960 0.008 0.000 0.267 223 G C -0.543 174.342 174.900 -0.024 0.000 1.362 223 G CA 0.197 45.285 45.100 -0.021 0.000 1.048 223 G HN 0.709 nan 8.290 nan 0.000 0.547 224 P HA 0.066 nan 4.420 nan 0.000 0.217 224 P C 1.126 178.405 177.300 -0.035 0.000 1.150 224 P CA 1.639 64.731 63.100 -0.013 0.000 0.832 224 P CB -0.138 31.564 31.700 0.003 0.000 0.787 225 G N -0.204 108.544 108.800 -0.086 0.000 2.846 225 G HA2 -0.249 3.716 3.960 0.008 0.000 0.660 225 G HA3 -0.249 3.716 3.960 0.008 0.000 0.660 225 G C 0.126 174.987 174.900 -0.065 0.000 1.464 225 G CA 0.105 45.103 45.100 -0.171 0.000 0.891 225 G HN 0.412 nan 8.290 nan 0.000 0.552 226 H N 0.289 119.368 119.070 0.015 0.000 2.547 226 H HA 0.091 4.651 4.556 0.008 0.000 0.272 226 H C 2.347 177.681 175.328 0.009 0.000 0.989 226 H CA 1.219 57.273 56.048 0.011 0.000 1.214 226 H CB 0.287 30.056 29.762 0.012 0.000 1.389 226 H HN 0.428 nan 8.280 nan 0.000 0.577 227 K N 0.491 120.954 120.400 0.105 0.000 2.361 227 K HA 0.225 4.549 4.320 0.008 0.000 0.194 227 K C 0.562 177.189 176.600 0.044 0.000 1.032 227 K CA -0.061 56.264 56.287 0.064 0.000 1.048 227 K CB 0.943 33.468 32.500 0.042 0.000 0.842 227 K HN 0.073 nan 8.250 nan 0.000 0.526 228 A N 2.154 124.999 122.820 0.042 0.000 2.488 228 A HA 0.154 4.478 4.320 0.008 0.000 0.249 228 A C -0.216 177.387 177.584 0.032 0.000 1.083 228 A CA -0.133 51.922 52.037 0.031 0.000 0.768 228 A CB 0.251 19.265 19.000 0.023 0.000 1.017 228 A HN 0.083 nan 8.150 nan 0.000 0.496 229 R N 3.124 123.638 120.500 0.023 0.000 2.215 229 R HA 0.315 4.659 4.340 0.008 0.000 0.336 229 R C 0.345 176.655 176.300 0.017 0.000 0.996 229 R CA -0.312 55.800 56.100 0.020 0.000 0.847 229 R CB 1.036 31.346 30.300 0.016 0.000 1.127 229 R HN 0.534 nan 8.270 nan 0.000 0.465 230 V N 3.308 123.232 119.914 0.018 0.000 2.795 230 V HA 0.139 4.264 4.120 0.008 0.000 0.243 230 V C 1.104 177.205 176.094 0.011 0.000 1.069 230 V CA 1.043 63.352 62.300 0.014 0.000 1.089 230 V CB 0.101 31.933 31.823 0.016 0.000 0.756 230 V HN 0.468 nan 8.190 nan 0.000 0.471 231 L N 0.000 121.230 121.223 0.011 0.000 2.949 231 L HA 0.000 4.345 4.340 0.008 0.000 0.249 231 L CA 0.000 54.845 54.840 0.009 0.000 0.813 231 L CB 0.000 42.063 42.059 0.007 0.000 0.961 231 L HN 0.000 nan 8.230 nan 0.000 0.502