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 3dph_1_A DATA FIRST_RESID 147 DATA SEQUENCE PTSILDIRQG PKEPFRDYVD RFYKTLRAEQ ASQEVKNWMT ETLLVQNANP DATA SEQUENCE DCKTILKALG PGATSEEMMT ACQGVGGP 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 147 P HA 0.000 nan 4.420 nan 0.000 0.000 147 P C 0.000 177.281 177.300 -0.031 0.000 0.000 147 P CA 0.000 63.082 63.100 -0.030 0.000 0.000 147 P CB 0.000 31.681 31.700 -0.032 0.000 0.000 148 T N -0.515 114.014 114.554 -0.042 0.000 2.887 148 T HA 0.714 5.071 4.350 0.011 0.000 0.292 148 T C -1.280 173.389 174.700 -0.051 0.000 1.087 148 T CA -0.223 61.851 62.100 -0.042 0.000 1.009 148 T CB 1.857 70.697 68.868 -0.048 0.000 1.203 148 T HN 0.034 nan 8.240 nan 0.000 0.518 149 S N 1.308 116.979 115.700 -0.049 0.000 2.503 149 S HA 0.456 4.933 4.470 0.011 0.000 0.301 149 S C 1.157 175.702 174.600 -0.091 0.000 1.087 149 S CA -0.778 57.386 58.200 -0.059 0.000 1.042 149 S CB 1.033 64.213 63.200 -0.033 0.000 1.043 149 S HN 0.681 nan 8.310 nan 0.000 0.489 150 I N 4.633 125.121 120.570 -0.136 0.000 2.399 150 I HA -0.114 4.062 4.170 0.011 0.000 0.254 150 I C 1.585 177.632 176.117 -0.117 0.000 1.146 150 I CA 1.595 62.759 61.300 -0.226 0.000 1.412 150 I CB -0.223 37.600 38.000 -0.296 0.000 1.076 150 I HN 0.778 nan 8.210 nan 0.000 0.432 151 L N -0.222 120.969 121.223 -0.054 0.000 2.376 151 L HA -0.103 4.244 4.340 0.011 0.000 0.219 151 L C 1.358 178.239 176.870 0.019 0.000 1.133 151 L CA 0.593 55.429 54.840 -0.006 0.000 0.816 151 L CB -0.681 41.378 42.059 -0.000 0.000 0.933 151 L HN 0.197 nan 8.230 nan 0.000 0.449 152 D N -0.006 120.398 120.400 0.006 0.000 2.349 152 D HA 0.087 4.733 4.640 0.011 0.000 0.215 152 D C 0.744 177.080 176.300 0.059 0.000 1.016 152 D CA 0.432 54.447 54.000 0.024 0.000 0.870 152 D CB 0.509 41.312 40.800 0.006 0.000 0.917 152 D HN 0.129 nan 8.370 nan 0.000 0.524 153 I N 3.099 123.724 120.570 0.090 0.000 2.322 153 I HA 0.177 4.354 4.170 0.011 0.000 0.292 153 I C 0.574 176.893 176.117 0.336 0.000 1.060 153 I CA -0.147 61.264 61.300 0.185 0.000 1.309 153 I CB 0.096 38.195 38.000 0.165 0.000 1.415 153 I HN -0.121 nan 8.210 nan 0.000 0.492 154 R N 4.503 125.160 120.500 0.262 0.000 2.673 154 R HA 0.486 4.832 4.340 0.011 0.000 0.281 154 R C -0.720 175.560 176.300 -0.033 0.000 0.991 154 R CA -0.955 55.230 56.100 0.140 0.000 0.896 154 R CB 1.916 32.240 30.300 0.040 0.000 1.201 154 R HN 0.493 nan 8.270 nan 0.000 0.457 155 Q N 1.469 120.990 119.800 -0.465 0.000 2.297 155 Q HA 0.228 4.575 4.340 0.011 0.000 0.267 155 Q C 0.012 175.883 176.000 -0.215 0.000 1.006 155 Q CA -0.082 55.385 55.803 -0.560 0.000 0.896 155 Q CB 1.030 29.162 28.738 -1.009 0.000 1.186 155 Q HN 0.830 nan 8.270 nan 0.000 0.392 156 G N 4.261 113.002 108.800 -0.099 0.000 2.544 156 G HA2 0.110 4.076 3.960 0.011 0.000 0.242 156 G HA3 0.110 4.076 3.960 0.011 0.000 0.242 156 G C -1.669 173.200 174.900 -0.052 0.000 1.247 156 G CA -1.044 44.027 45.100 -0.049 0.000 0.840 156 G HN 0.654 nan 8.290 nan 0.000 0.578 157 P HA -0.059 nan 4.420 nan 0.000 0.219 157 P C 0.904 178.193 177.300 -0.018 0.000 1.146 157 P CA 1.352 64.434 63.100 -0.030 0.000 0.808 157 P CB 0.338 32.026 31.700 -0.021 0.000 0.779 158 K N -0.598 119.798 120.400 -0.008 0.000 2.438 158 K HA 0.130 4.457 4.320 0.011 0.000 0.205 158 K C 0.449 177.058 176.600 0.016 0.000 1.033 158 K CA -0.196 56.093 56.287 0.004 0.000 1.089 158 K CB 0.774 33.277 32.500 0.005 0.000 0.857 158 K HN 0.191 nan 8.250 nan 0.000 0.522 159 E N 3.032 123.241 120.200 0.015 0.000 2.290 159 E HA 0.106 4.462 4.350 0.011 0.000 0.277 159 E C -2.514 174.128 176.600 0.069 0.000 1.035 159 E CA -2.233 54.188 56.400 0.036 0.000 0.873 159 E CB 0.695 30.413 29.700 0.029 0.000 1.029 159 E HN -0.143 nan 8.360 nan 0.000 0.419 160 P HA -0.078 nan 4.420 nan 0.000 0.266 160 P C -0.169 177.238 177.300 0.179 0.000 1.195 160 P CA 0.112 63.281 63.100 0.116 0.000 0.768 160 P CB 0.317 32.069 31.700 0.086 0.000 0.838 161 F N 4.198 124.190 119.950 0.070 0.000 2.126 161 F HA -0.210 4.320 4.527 0.005 0.000 0.299 161 F C 2.374 178.250 175.800 0.127 0.000 1.096 161 F CA 1.602 59.677 58.000 0.124 0.000 1.255 161 F CB -0.211 38.839 39.000 0.082 0.000 0.997 161 F HN 0.259 nan 8.300 nan 0.000 0.479 162 R N 0.280 120.850 120.500 0.116 0.000 2.117 162 R HA -0.195 4.151 4.340 0.011 0.000 0.243 162 R C 1.705 177.972 176.300 -0.055 0.000 1.143 162 R CA 2.194 58.293 56.100 -0.002 0.000 0.968 162 R CB -0.602 29.735 30.300 0.061 0.000 0.863 162 R HN 0.259 nan 8.270 nan 0.000 0.444 163 D N -0.572 119.830 120.400 0.004 0.000 2.149 163 D HA -0.162 4.485 4.640 0.011 0.000 0.201 163 D C 1.561 177.870 176.300 0.015 0.000 0.972 163 D CA 0.961 54.971 54.000 0.016 0.000 0.835 163 D CB -0.455 40.372 40.800 0.045 0.000 0.966 163 D HN 0.304 nan 8.370 nan 0.000 0.476 164 Y N 1.770 121.988 120.300 -0.136 0.000 2.145 164 Y HA -0.185 4.368 4.550 0.004 0.000 0.286 164 Y C 2.104 177.891 175.900 -0.188 0.000 1.145 164 Y CA 0.985 58.994 58.100 -0.151 0.000 1.148 164 Y CB -0.554 37.796 38.460 -0.184 0.000 0.981 164 Y HN -0.208 nan 8.280 nan 0.000 0.507 165 V N 0.843 120.380 119.914 -0.628 0.000 2.343 165 V HA -0.293 3.834 4.120 0.011 0.000 0.247 165 V C 2.062 178.036 176.094 -0.201 0.000 1.051 165 V CA 2.286 64.224 62.300 -0.603 0.000 1.036 165 V CB -0.697 30.784 31.823 -0.571 0.000 0.654 165 V HN 0.361 nan 8.190 nan 0.000 0.451 166 D N -0.258 120.069 120.400 -0.122 0.000 2.117 166 D HA -0.116 4.530 4.640 0.011 0.000 0.198 166 D C 2.442 178.740 176.300 -0.004 0.000 0.982 166 D CA 1.120 55.114 54.000 -0.009 0.000 0.828 166 D CB -0.259 40.536 40.800 -0.007 0.000 0.967 166 D HN 0.356 nan 8.370 nan 0.000 0.464 167 R N -0.523 119.961 120.500 -0.027 0.000 2.096 167 R HA -0.107 4.240 4.340 0.011 0.000 0.235 167 R C 2.278 178.557 176.300 -0.035 0.000 1.127 167 R CA 0.700 56.789 56.100 -0.019 0.000 0.968 167 R CB -0.454 29.859 30.300 0.022 0.000 0.861 167 R HN 0.215 nan 8.270 nan 0.000 0.440 168 F N 0.286 120.101 119.950 -0.224 0.000 2.075 168 F HA -0.281 4.254 4.527 0.013 0.000 0.297 168 F C 2.288 178.043 175.800 -0.075 0.000 1.113 168 F CA 1.483 59.346 58.000 -0.227 0.000 1.218 168 F CB -0.353 38.367 39.000 -0.466 0.000 0.984 168 F HN -0.029 nan 8.300 nan 0.000 0.472 169 Y N 1.476 121.794 120.300 0.030 0.000 2.242 169 Y HA -0.094 4.462 4.550 0.010 0.000 0.291 169 Y C 2.243 178.090 175.900 -0.087 0.000 1.137 169 Y CA 1.547 59.641 58.100 -0.010 0.000 1.181 169 Y CB -0.677 37.798 38.460 0.025 0.000 0.989 169 Y HN 0.017 nan 8.280 nan 0.000 0.527 170 K N -0.800 119.487 120.400 -0.189 0.000 2.032 170 K HA -0.159 4.168 4.320 0.011 0.000 0.209 170 K C 1.944 178.397 176.600 -0.245 0.000 1.048 170 K CA 2.021 58.148 56.287 -0.267 0.000 0.927 170 K CB -0.403 32.005 32.500 -0.153 0.000 0.712 170 K HN 0.273 nan 8.250 nan 0.000 0.441 171 T N 2.017 116.440 114.554 -0.218 0.000 2.788 171 T HA -0.139 4.218 4.350 0.011 0.000 0.268 171 T C 1.761 176.309 174.700 -0.253 0.000 1.044 171 T CA 0.928 62.893 62.100 -0.226 0.000 1.139 171 T CB -0.179 68.538 68.868 -0.252 0.000 0.867 171 T HN 0.073 nan 8.240 nan 0.000 0.454 172 L N 1.159 122.199 121.223 -0.305 0.000 2.046 172 L HA 0.011 4.357 4.340 0.011 0.000 0.208 172 L C 2.477 179.255 176.870 -0.153 0.000 1.077 172 L CA 1.656 56.360 54.840 -0.226 0.000 0.747 172 L CB -0.366 41.626 42.059 -0.112 0.000 0.896 172 L HN 0.066 nan 8.230 nan 0.000 0.432 173 R N -0.887 119.464 120.500 -0.249 0.000 2.152 173 R HA -0.059 4.288 4.340 0.011 0.000 0.232 173 R C 2.007 178.218 176.300 -0.148 0.000 1.117 173 R CA 1.087 57.048 56.100 -0.232 0.000 0.981 173 R CB -0.430 29.635 30.300 -0.391 0.000 0.870 173 R HN 0.485 nan 8.270 nan 0.000 0.451 174 A N 0.710 123.440 122.820 -0.149 0.000 2.178 174 A HA -0.023 4.304 4.320 0.011 0.000 0.211 174 A C 0.610 178.144 177.584 -0.083 0.000 1.157 174 A CA -0.047 51.926 52.037 -0.107 0.000 0.780 174 A CB 0.121 19.058 19.000 -0.107 0.000 0.828 174 A HN 0.094 nan 8.150 nan 0.000 0.476 175 E N 1.431 121.577 120.200 -0.090 0.000 2.344 175 E HA 0.191 4.547 4.350 0.011 0.000 0.270 175 E C -0.422 176.158 176.600 -0.034 0.000 1.021 175 E CA -0.081 56.280 56.400 -0.066 0.000 0.887 175 E CB 0.364 30.014 29.700 -0.084 0.000 0.997 175 E HN 0.246 nan 8.360 nan 0.000 0.429 176 Q N 2.152 121.940 119.800 -0.020 0.000 2.337 176 Q HA 0.586 4.932 4.340 0.011 0.000 0.255 176 Q C -0.890 175.117 176.000 0.012 0.000 0.997 176 Q CA -0.299 55.501 55.803 -0.005 0.000 0.925 176 Q CB 1.156 29.891 28.738 -0.005 0.000 1.212 176 Q HN 0.548 nan 8.270 nan 0.000 0.436 177 A N 1.620 124.452 122.820 0.021 0.000 2.549 177 A HA 0.538 4.864 4.320 0.011 0.000 0.291 177 A C -0.444 177.165 177.584 0.041 0.000 1.034 177 A CA -0.483 51.578 52.037 0.040 0.000 0.655 177 A CB 0.482 19.521 19.000 0.065 0.000 1.299 177 A HN 0.663 nan 8.150 nan 0.000 0.427 178 S N -0.011 115.716 115.700 0.046 0.000 2.600 178 S HA 0.293 4.769 4.470 0.011 0.000 0.265 178 S C 1.000 175.635 174.600 0.058 0.000 1.325 178 S CA 0.697 58.921 58.200 0.040 0.000 1.002 178 S CB 1.071 64.288 63.200 0.030 0.000 0.921 178 S HN 1.034 nan 8.310 nan 0.000 0.554 179 Q N 0.786 120.617 119.800 0.052 0.000 2.124 179 Q HA -0.211 4.136 4.340 0.011 0.000 0.202 179 Q C 2.042 178.091 176.000 0.082 0.000 0.977 179 Q CA 2.002 57.844 55.803 0.065 0.000 0.850 179 Q CB -0.246 28.524 28.738 0.053 0.000 0.901 179 Q HN 0.968 nan 8.270 nan 0.000 0.429 180 E N -0.890 119.352 120.200 0.070 0.000 2.152 180 E HA -0.114 4.243 4.350 0.011 0.000 0.192 180 E C 1.922 178.605 176.600 0.139 0.000 0.983 180 E CA 1.156 57.606 56.400 0.084 0.000 0.818 180 E CB -0.172 29.554 29.700 0.044 0.000 0.758 180 E HN 0.202 nan 8.360 nan 0.000 0.467 181 V N 1.895 121.889 119.914 0.133 0.000 2.427 181 V HA -0.223 3.904 4.120 0.011 0.000 0.248 181 V C 2.313 178.586 176.094 0.299 0.000 1.051 181 V CA 1.961 64.408 62.300 0.244 0.000 1.048 181 V CB -0.442 31.488 31.823 0.178 0.000 0.666 181 V HN 0.247 nan 8.190 nan 0.000 0.456 182 K N 0.215 120.726 120.400 0.185 0.000 2.057 182 K HA -0.165 4.161 4.320 0.011 0.000 0.207 182 K C 1.980 178.686 176.600 0.176 0.000 1.049 182 K CA 1.573 57.954 56.287 0.156 0.000 0.931 182 K CB -0.334 32.236 32.500 0.117 0.000 0.714 182 K HN 0.473 nan 8.250 nan 0.000 0.440 183 N N 0.341 119.146 118.700 0.175 0.000 2.188 183 N HA -0.182 4.565 4.740 0.011 0.000 0.184 183 N C 1.457 177.093 175.510 0.209 0.000 1.018 183 N CA 0.998 54.144 53.050 0.160 0.000 0.858 183 N CB -0.397 38.169 38.487 0.130 0.000 0.989 183 N HN 0.343 nan 8.380 nan 0.000 0.426 184 W N 1.980 123.314 121.300 0.058 0.000 2.381 184 W HA 0.026 4.694 4.660 0.013 0.000 0.301 184 W C 2.157 178.728 176.519 0.086 0.000 1.205 184 W CA 1.037 58.417 57.345 0.058 0.000 1.285 184 W CB -0.328 29.159 29.460 0.045 0.000 1.133 184 W HN -0.063 nan 8.180 nan 0.000 0.521 185 M N -0.090 119.509 119.600 -0.002 0.000 2.108 185 M HA -0.244 4.243 4.480 0.011 0.000 0.261 185 M C 1.916 178.233 176.300 0.029 0.000 1.066 185 M CA 2.516 57.718 55.300 -0.163 0.000 1.107 185 M CB -0.988 31.618 32.600 0.009 0.000 1.356 185 M HN -0.117 nan 8.290 nan 0.000 0.406 186 T N -0.116 114.527 114.554 0.147 0.000 2.737 186 T HA -0.128 4.228 4.350 0.011 0.000 0.265 186 T C 1.580 176.257 174.700 -0.039 0.000 1.038 186 T CA 1.371 63.561 62.100 0.151 0.000 1.144 186 T CB -0.296 68.666 68.868 0.158 0.000 0.866 186 T HN 0.458 nan 8.240 nan 0.000 0.434 187 E N 0.614 120.798 120.200 -0.027 0.000 2.160 187 E HA -0.127 4.230 4.350 0.011 0.000 0.195 187 E C 2.470 179.013 176.600 -0.094 0.000 0.991 187 E CA 1.627 58.003 56.400 -0.039 0.000 0.810 187 E CB -0.097 29.623 29.700 0.032 0.000 0.742 187 E HN 0.683 nan 8.360 nan 0.000 0.466 188 T N -1.321 113.113 114.554 -0.201 0.000 2.980 188 T HA 0.069 4.426 4.350 0.011 0.000 0.239 188 T C 2.023 176.635 174.700 -0.145 0.000 1.011 188 T CA -0.040 61.926 62.100 -0.223 0.000 1.171 188 T CB -0.460 68.118 68.868 -0.483 0.000 0.873 188 T HN -0.004 nan 8.240 nan 0.000 0.431 189 L N 0.533 121.679 121.223 -0.128 0.000 2.056 189 L HA 0.118 4.465 4.340 0.011 0.000 0.207 189 L C 2.649 179.519 176.870 -0.001 0.000 1.078 189 L CA 0.718 55.568 54.840 0.016 0.000 0.749 189 L CB -0.681 41.484 42.059 0.177 0.000 0.901 189 L HN 0.187 nan 8.230 nan 0.000 0.433 190 L N -0.388 120.664 121.223 -0.285 0.000 2.012 190 L HA -0.204 4.143 4.340 0.011 0.000 0.210 190 L C 2.424 179.253 176.870 -0.068 0.000 1.073 190 L CA 1.691 56.177 54.840 -0.591 0.000 0.748 190 L CB -0.478 41.068 42.059 -0.856 0.000 0.891 190 L HN 0.023 nan 8.230 nan 0.000 0.431 191 V N -0.677 119.208 119.914 -0.048 0.000 2.379 191 V HA -0.295 3.832 4.120 0.011 0.000 0.245 191 V C 2.527 178.636 176.094 0.025 0.000 1.044 191 V CA 2.089 64.400 62.300 0.018 0.000 1.036 191 V CB -0.257 31.557 31.823 -0.015 0.000 0.664 191 V HN 0.812 nan 8.190 nan 0.000 0.453 192 Q N -0.160 119.645 119.800 0.008 0.000 2.135 192 Q HA -0.226 4.120 4.340 0.011 0.000 0.204 192 Q C 1.380 177.396 176.000 0.026 0.000 0.981 192 Q CA 2.148 57.958 55.803 0.011 0.000 0.856 192 Q CB -0.099 28.640 28.738 0.002 0.000 0.902 192 Q HN 0.649 nan 8.270 nan 0.000 0.425 193 N N -0.153 118.591 118.700 0.073 0.000 2.270 193 N HA 0.191 4.938 4.740 0.011 0.000 0.198 193 N C -0.529 174.939 175.510 -0.070 0.000 1.117 193 N CA 0.537 53.629 53.050 0.070 0.000 0.845 193 N CB 0.542 39.143 38.487 0.191 0.000 0.980 193 N HN 0.252 nan 8.380 nan 0.000 0.486 194 A N 1.298 124.081 122.820 -0.062 0.000 2.346 194 A HA 0.283 4.609 4.320 0.011 0.000 0.252 194 A C 0.701 178.184 177.584 -0.168 0.000 1.089 194 A CA -0.514 51.390 52.037 -0.221 0.000 0.797 194 A CB 0.132 19.172 19.000 0.067 0.000 1.047 194 A HN 0.401 nan 8.150 nan 0.000 0.494 195 N N 0.624 119.220 118.700 -0.173 0.000 2.381 195 N HA 0.288 5.035 4.740 0.011 0.000 0.254 195 N C -2.460 173.011 175.510 -0.065 0.000 1.264 195 N CA -1.642 51.343 53.050 -0.108 0.000 0.942 195 N CB -0.392 38.037 38.487 -0.097 0.000 1.190 195 N HN 0.157 nan 8.380 nan 0.000 0.495 196 P HA -0.137 nan 4.420 nan 0.000 0.215 196 P C 0.308 177.582 177.300 -0.044 0.000 1.157 196 P CA 1.512 64.588 63.100 -0.041 0.000 0.874 196 P CB 0.135 31.816 31.700 -0.033 0.000 0.790 197 D N -1.554 118.820 120.400 -0.044 0.000 2.103 197 D HA -0.099 4.548 4.640 0.011 0.000 0.199 197 D C 2.030 178.286 176.300 -0.073 0.000 0.978 197 D CA 0.910 54.880 54.000 -0.050 0.000 0.829 197 D CB -1.067 39.708 40.800 -0.041 0.000 0.981 197 D HN 0.130 nan 8.370 nan 0.000 0.464 198 C N 0.837 120.091 119.300 -0.077 0.000 2.429 198 C HA -0.069 4.398 4.460 0.011 0.000 0.277 198 C C 2.504 177.421 174.990 -0.121 0.000 1.262 198 C CA 0.300 59.236 59.018 -0.136 0.000 1.733 198 C CB -0.590 27.108 27.740 -0.070 0.000 2.010 198 C HN 0.363 nan 8.230 nan 0.000 0.483 199 K N 0.677 121.038 120.400 -0.064 0.000 2.063 199 K HA -0.186 4.141 4.320 0.011 0.000 0.208 199 K C 1.883 178.447 176.600 -0.060 0.000 1.048 199 K CA 1.960 58.219 56.287 -0.048 0.000 0.928 199 K CB -0.307 32.174 32.500 -0.033 0.000 0.713 199 K HN 0.432 nan 8.250 nan 0.000 0.442 200 T N 1.407 115.924 114.554 -0.061 0.000 2.720 200 T HA -0.121 4.236 4.350 0.011 0.000 0.268 200 T C 1.810 176.468 174.700 -0.070 0.000 1.037 200 T CA 1.593 63.660 62.100 -0.055 0.000 1.144 200 T CB -0.141 68.697 68.868 -0.049 0.000 0.864 200 T HN 0.205 nan 8.240 nan 0.000 0.444 201 I N 0.570 121.081 120.570 -0.098 0.000 2.202 201 I HA -0.102 4.074 4.170 0.011 0.000 0.242 201 I C 2.238 178.282 176.117 -0.122 0.000 1.091 201 I CA 1.089 62.319 61.300 -0.116 0.000 1.368 201 I CB -0.363 37.541 38.000 -0.161 0.000 1.058 201 I HN 0.188 nan 8.210 nan 0.000 0.410 202 L N 0.460 121.596 121.223 -0.145 0.000 2.083 202 L HA -0.208 4.138 4.340 0.011 0.000 0.209 202 L C 2.553 179.381 176.870 -0.070 0.000 1.083 202 L CA 1.150 55.918 54.840 -0.120 0.000 0.752 202 L CB -0.641 41.354 42.059 -0.106 0.000 0.899 202 L HN 0.218 nan 8.230 nan 0.000 0.433 203 K N 0.272 120.638 120.400 -0.057 0.000 2.148 203 K HA -0.033 4.294 4.320 0.011 0.000 0.204 203 K C 2.148 178.726 176.600 -0.037 0.000 1.050 203 K CA 1.271 57.535 56.287 -0.039 0.000 0.942 203 K CB -0.417 32.065 32.500 -0.031 0.000 0.724 203 K HN 0.246 nan 8.250 nan 0.000 0.446 204 A N 1.493 124.285 122.820 -0.046 0.000 2.019 204 A HA -0.089 4.237 4.320 0.011 0.000 0.219 204 A C 2.216 179.776 177.584 -0.040 0.000 1.164 204 A CA 1.063 53.075 52.037 -0.041 0.000 0.644 204 A CB -0.480 18.492 19.000 -0.046 0.000 0.805 204 A HN 0.159 nan 8.150 nan 0.000 0.449 205 L N -1.714 119.481 121.223 -0.047 0.000 2.084 205 L HA 0.294 4.641 4.340 0.011 0.000 0.202 205 L C 1.536 178.389 176.870 -0.029 0.000 1.074 205 L CA 0.651 55.467 54.840 -0.042 0.000 0.757 205 L CB -1.169 40.859 42.059 -0.052 0.000 0.918 205 L HN 0.618 nan 8.230 nan 0.000 0.444 206 G N -0.457 108.327 108.800 -0.028 0.000 2.631 206 G HA2 -0.166 3.801 3.960 0.011 0.000 0.504 206 G HA3 -0.166 3.801 3.960 0.011 0.000 0.504 206 G C -2.205 172.688 174.900 -0.012 0.000 1.306 206 G CA -0.283 44.807 45.100 -0.017 0.000 0.897 206 G HN 0.077 nan 8.290 nan 0.000 0.520 207 P HA 0.070 nan 4.420 nan 0.000 0.219 207 P C 1.836 179.139 177.300 0.004 0.000 1.150 207 P CA 2.024 65.126 63.100 0.004 0.000 0.814 207 P CB -0.244 31.466 31.700 0.016 0.000 0.787 208 G N -0.457 108.344 108.800 0.002 0.000 2.776 208 G HA2 0.184 4.151 3.960 0.011 0.000 0.209 208 G HA3 0.184 4.151 3.960 0.011 0.000 0.209 208 G C 0.641 175.539 174.900 -0.003 0.000 1.145 208 G CA 0.253 45.354 45.100 0.002 0.000 0.791 208 G HN 0.517 nan 8.290 nan 0.000 0.530 209 A N 0.691 123.506 122.820 -0.009 0.000 2.407 209 A HA 0.560 4.887 4.320 0.011 0.000 0.248 209 A C 1.007 178.584 177.584 -0.011 0.000 1.082 209 A CA 0.338 52.367 52.037 -0.013 0.000 0.785 209 A CB 0.181 19.169 19.000 -0.021 0.000 1.020 209 A HN 0.478 nan 8.150 nan 0.000 0.489 210 T N -0.718 113.829 114.554 -0.011 0.000 2.874 210 T HA 0.372 4.729 4.350 0.011 0.000 0.281 210 T C 1.370 176.066 174.700 -0.007 0.000 0.994 210 T CA 0.071 62.163 62.100 -0.013 0.000 1.015 210 T CB 0.997 69.857 68.868 -0.012 0.000 1.028 210 T HN 1.221 nan 8.240 nan 0.000 0.523 211 S N -0.007 115.682 115.700 -0.019 0.000 2.402 211 S HA -0.111 4.366 4.470 0.011 0.000 0.229 211 S C 1.673 176.291 174.600 0.029 0.000 1.021 211 S CA 0.499 58.697 58.200 -0.004 0.000 0.974 211 S CB -0.565 62.598 63.200 -0.063 0.000 0.800 211 S HN 0.709 nan 8.310 nan 0.000 0.484 212 E N 1.508 121.714 120.200 0.009 0.000 2.077 212 E HA -0.133 4.224 4.350 0.011 0.000 0.193 212 E C 2.071 178.685 176.600 0.024 0.000 0.989 212 E CA 1.191 57.603 56.400 0.020 0.000 0.800 212 E CB -0.406 29.298 29.700 0.007 0.000 0.746 212 E HN 0.821 nan 8.360 nan 0.000 0.452 213 E N 0.172 120.377 120.200 0.009 0.000 2.058 213 E HA -0.180 4.177 4.350 0.011 0.000 0.194 213 E C 2.186 178.777 176.600 -0.016 0.000 0.997 213 E CA 1.123 57.519 56.400 -0.006 0.000 0.801 213 E CB -0.006 29.686 29.700 -0.012 0.000 0.746 213 E HN 0.185 nan 8.360 nan 0.000 0.450 214 M N -0.286 119.316 119.600 0.003 0.000 2.080 214 M HA -0.220 4.266 4.480 0.011 0.000 0.260 214 M C 2.489 178.783 176.300 -0.010 0.000 1.068 214 M CA 1.653 56.939 55.300 -0.023 0.000 1.109 214 M CB -0.256 32.411 32.600 0.111 0.000 1.342 214 M HN 0.238 nan 8.290 nan 0.000 0.405 215 M N -0.925 118.774 119.600 0.166 0.000 2.175 215 M HA -0.135 4.352 4.480 0.011 0.000 0.264 215 M C 2.051 178.409 176.300 0.097 0.000 1.063 215 M CA 1.471 56.923 55.300 0.254 0.000 1.119 215 M CB -0.420 32.315 32.600 0.224 0.000 1.377 215 M HN 0.278 nan 8.290 nan 0.000 0.415 216 T N 0.641 115.219 114.554 0.040 0.000 2.821 216 T HA -0.045 4.312 4.350 0.011 0.000 0.267 216 T C 1.815 176.501 174.700 -0.025 0.000 1.046 216 T CA 1.411 63.518 62.100 0.012 0.000 1.139 216 T CB -0.244 68.626 68.868 0.005 0.000 0.871 216 T HN 0.478 nan 8.240 nan 0.000 0.454 217 A N 0.102 122.885 122.820 -0.061 0.000 2.019 217 A HA -0.074 4.253 4.320 0.011 0.000 0.219 217 A C 2.258 179.765 177.584 -0.129 0.000 1.164 217 A CA 1.118 53.099 52.037 -0.094 0.000 0.644 217 A CB -0.796 18.133 19.000 -0.117 0.000 0.805 217 A HN 0.622 nan 8.150 nan 0.000 0.449 218 C N -0.278 118.916 119.300 -0.177 0.000 3.038 218 C HA 0.158 4.625 4.460 0.011 0.000 0.279 218 C C 2.327 177.289 174.990 -0.045 0.000 1.276 218 C CA 0.189 59.085 59.018 -0.205 0.000 1.697 218 C CB -1.092 26.313 27.740 -0.558 0.000 2.032 218 C HN 0.863 nan 8.230 nan 0.000 0.636 219 Q N 1.077 120.876 119.800 -0.001 0.000 2.439 219 Q HA 0.178 4.525 4.340 0.011 0.000 0.211 219 Q C 1.383 177.402 176.000 0.033 0.000 0.978 219 Q CA 1.814 57.643 55.803 0.043 0.000 0.897 219 Q CB 0.028 28.791 28.738 0.042 0.000 0.956 219 Q HN 0.572 nan 8.270 nan 0.000 0.483 220 G N -0.573 108.235 108.800 0.014 0.000 2.793 220 G HA2 -0.157 3.810 3.960 0.011 0.000 0.197 220 G HA3 -0.157 3.810 3.960 0.011 0.000 0.197 220 G C -0.133 174.764 174.900 -0.006 0.000 2.112 220 G CA -0.226 44.869 45.100 -0.009 0.000 1.556 220 G HN 0.259 nan 8.290 nan 0.000 0.534 221 V N 0.672 120.590 119.914 0.006 0.000 3.156 221 V HA 0.928 5.055 4.120 0.011 0.000 0.310 221 V C 0.917 177.030 176.094 0.032 0.000 1.234 221 V CA 0.289 62.594 62.300 0.009 0.000 1.065 221 V CB 0.924 32.743 31.823 -0.006 0.000 1.088 221 V HN 2.586 nan 8.190 nan 0.000 0.451 222 G N -0.213 108.602 108.800 0.025 0.000 2.730 222 G HA2 0.310 4.276 3.960 0.011 0.000 0.686 222 G HA3 0.310 4.276 3.960 0.011 0.000 0.686 222 G C 0.278 175.194 174.900 0.027 0.000 1.343 222 G CA 0.018 45.137 45.100 0.032 0.000 0.826 222 G HN 1.486 nan 8.290 nan 0.000 0.582 223 G N -0.021 108.793 108.800 0.025 0.000 3.107 223 G HA2 0.784 4.751 3.960 0.011 0.000 0.155 223 G HA3 0.784 4.751 3.960 0.011 0.000 0.155 223 G C -1.940 172.974 174.900 0.024 0.000 1.875 223 G CA 0.804 45.916 45.100 0.020 0.000 1.004 223 G HN 1.084 nan 8.290 nan 0.000 0.480 224 P HA 0.000 nan 4.420 nan 0.000 0.216 224 P CA 0.000 63.114 63.100 0.023 0.000 0.800 224 P CB 0.000 31.715 31.700 0.026 0.000 0.726