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 1u07_1_B DATA FIRST_RESID 152 DATA SEQUENCE GPRALSRNQP QYPARAQALR IEGQVKVKFD VTPDGRVDNV QILSAKPANM DATA SEQUENCE FEREVKNAMR RWRYEPGKPG SGIVVNILFK INGTTEIQ 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 152 G HA2 0.000 nan 3.960 nan 0.000 0.244 152 G HA3 0.000 3.954 3.960 -0.010 0.000 0.244 152 G C 0.000 174.922 174.900 0.036 0.000 0.946 152 G CA 0.000 45.108 45.100 0.013 0.000 0.502 153 P HA 0.386 nan 4.420 nan 0.000 0.265 153 P C -0.562 176.854 177.300 0.192 0.000 1.187 153 P CA 0.280 63.439 63.100 0.098 0.000 0.766 153 P CB 0.639 32.342 31.700 0.005 0.000 0.820 154 R N 2.169 122.826 120.500 0.262 0.000 2.435 154 R HA 0.616 4.950 4.340 -0.010 0.000 0.308 154 R C -0.855 175.521 176.300 0.127 0.000 0.975 154 R CA -0.675 55.527 56.100 0.171 0.000 0.867 154 R CB 0.866 31.217 30.300 0.084 0.000 1.171 154 R HN 0.551 nan 8.270 nan 0.000 0.470 155 A N 4.816 127.582 122.820 -0.090 0.000 2.440 155 A HA 0.221 4.535 4.320 -0.010 0.000 0.251 155 A C 0.615 177.996 177.584 -0.338 0.000 1.089 155 A CA -0.276 51.410 52.037 -0.585 0.000 0.779 155 A CB 0.379 19.004 19.000 -0.625 0.000 1.022 155 A HN 0.932 nan 8.150 nan 0.000 0.492 156 L N 1.526 122.545 121.223 -0.339 0.000 2.362 156 L HA 0.207 4.541 4.340 -0.010 0.000 0.204 156 L C 1.029 177.773 176.870 -0.210 0.000 1.060 156 L CA 0.777 55.500 54.840 -0.195 0.000 0.827 156 L CB 0.234 42.230 42.059 -0.104 0.000 1.027 156 L HN 0.651 nan 8.230 nan 0.000 0.474 157 S N 0.005 115.542 115.700 -0.271 0.000 2.668 157 S HA 0.475 4.940 4.470 -0.010 0.000 0.277 157 S C -0.925 173.440 174.600 -0.393 0.000 1.170 157 S CA -0.660 57.397 58.200 -0.238 0.000 0.994 157 S CB 0.975 64.109 63.200 -0.109 0.000 1.051 157 S HN 0.147 nan 8.310 nan 0.000 0.484 158 R N 3.680 123.863 120.500 -0.527 0.000 2.494 158 R HA 0.264 4.598 4.340 -0.010 0.000 0.284 158 R C -0.152 175.855 176.300 -0.488 0.000 1.525 158 R CA -0.558 54.917 56.100 -1.040 0.000 1.460 158 R CB 0.787 30.176 30.300 -1.518 0.000 1.134 158 R HN 0.709 nan 8.270 nan 0.000 0.592 159 N N 2.486 121.161 118.700 -0.042 0.000 2.292 159 N HA -0.113 4.621 4.740 -0.010 0.000 0.258 159 N C -0.387 175.256 175.510 0.222 0.000 1.261 159 N CA 0.547 53.680 53.050 0.138 0.000 0.845 159 N CB 0.867 39.482 38.487 0.213 0.000 1.064 159 N HN 0.311 nan 8.380 nan 0.000 0.471 160 Q N 3.250 123.109 119.800 0.098 0.000 2.364 160 Q HA 0.223 4.558 4.340 -0.010 0.000 0.267 160 Q C -1.876 174.190 176.000 0.110 0.000 0.999 160 Q CA -1.106 54.746 55.803 0.082 0.000 0.886 160 Q CB 0.535 29.283 28.738 0.018 0.000 1.243 160 Q HN 0.554 nan 8.270 nan 0.000 0.415 161 P HA -0.022 nan 4.420 nan 0.000 0.272 161 P C -0.518 176.880 177.300 0.163 0.000 1.223 161 P CA -0.226 62.950 63.100 0.127 0.000 0.784 161 P CB 0.610 32.407 31.700 0.162 0.000 0.923 162 Q N 1.713 121.626 119.800 0.188 0.000 2.330 162 Q HA 0.009 4.343 4.340 -0.010 0.000 0.279 162 Q C -1.206 175.009 176.000 0.358 0.000 1.024 162 Q CA 0.190 56.126 55.803 0.222 0.000 0.900 162 Q CB -0.084 28.750 28.738 0.161 0.000 1.221 162 Q HN 0.404 nan 8.270 nan 0.000 0.396 163 Y N 5.888 126.357 120.300 0.282 0.000 2.480 163 Y HA 0.258 4.798 4.550 -0.016 0.000 0.341 163 Y C -1.847 174.176 175.900 0.205 0.000 1.031 163 Y CA -2.294 56.029 58.100 0.372 0.000 1.295 163 Y CB 0.760 39.400 38.460 0.300 0.000 1.162 163 Y HN 0.660 nan 8.280 nan 0.000 0.523 164 P HA -0.067 nan 4.420 nan 0.000 0.264 164 P C -0.219 177.180 177.300 0.166 0.000 1.183 164 P CA 0.515 63.681 63.100 0.110 0.000 0.763 164 P CB 1.038 32.655 31.700 -0.138 0.000 0.807 165 A N 4.330 127.203 122.820 0.088 0.000 1.930 165 A HA -0.199 4.115 4.320 -0.010 0.000 0.217 165 A C 2.234 179.843 177.584 0.042 0.000 1.175 165 A CA 1.503 53.583 52.037 0.071 0.000 0.627 165 A CB -0.818 18.205 19.000 0.039 0.000 0.815 165 A HN 0.540 nan 8.150 nan 0.000 0.443 166 R N -0.242 120.260 120.500 0.004 0.000 2.091 166 R HA -0.113 4.221 4.340 -0.010 0.000 0.238 166 R C 2.216 178.515 176.300 -0.002 0.000 1.136 166 R CA 1.595 57.684 56.100 -0.018 0.000 0.959 166 R CB -0.408 29.857 30.300 -0.059 0.000 0.856 166 R HN 0.416 nan 8.270 nan 0.000 0.437 167 A N 0.294 123.118 122.820 0.007 0.000 1.930 167 A HA -0.205 4.109 4.320 -0.010 0.000 0.217 167 A C 2.073 179.783 177.584 0.209 0.000 1.175 167 A CA 1.440 53.527 52.037 0.085 0.000 0.627 167 A CB -0.520 18.494 19.000 0.024 0.000 0.815 167 A HN 0.545 nan 8.150 nan 0.000 0.443 168 Q N -0.503 119.405 119.800 0.181 0.000 2.084 168 Q HA -0.081 4.254 4.340 -0.010 0.000 0.202 168 Q C 2.148 178.133 176.000 -0.026 0.000 0.978 168 Q CA 1.725 57.502 55.803 -0.045 0.000 0.844 168 Q CB -0.378 28.282 28.738 -0.129 0.000 0.898 168 Q HN 0.599 nan 8.270 nan 0.000 0.426 169 A N 0.179 123.001 122.820 0.003 0.000 1.972 169 A HA -0.120 4.194 4.320 -0.010 0.000 0.219 169 A C 1.848 179.434 177.584 0.004 0.000 1.169 169 A CA 1.120 53.154 52.037 -0.004 0.000 0.635 169 A CB -0.485 18.514 19.000 -0.001 0.000 0.810 169 A HN 0.456 nan 8.150 nan 0.000 0.446 170 L N -2.536 118.697 121.223 0.018 0.000 2.558 170 L HA 0.117 4.451 4.340 -0.010 0.000 0.225 170 L C 0.524 177.418 176.870 0.040 0.000 1.128 170 L CA -0.043 54.811 54.840 0.023 0.000 0.868 170 L CB 0.001 42.070 42.059 0.018 0.000 1.006 170 L HN 0.309 nan 8.230 nan 0.000 0.454 171 R N 0.168 120.696 120.500 0.047 0.000 3.423 171 R HA -0.142 4.192 4.340 -0.010 0.000 0.271 171 R C -0.682 175.689 176.300 0.119 0.000 1.093 171 R CA 0.548 56.684 56.100 0.060 0.000 0.730 171 R CB -2.387 27.933 30.300 0.033 0.000 1.190 171 R HN 0.253 nan 8.270 nan 0.000 0.437 172 I N 0.976 121.657 120.570 0.186 0.000 2.315 172 I HA 0.131 4.295 4.170 -0.010 0.000 0.291 172 I C 0.985 177.357 176.117 0.424 0.000 1.006 172 I CA -0.375 61.072 61.300 0.245 0.000 1.265 172 I CB 1.044 39.155 38.000 0.185 0.000 1.387 172 I HN 0.148 nan 8.210 nan 0.000 0.475 173 E N 4.261 124.647 120.200 0.310 0.000 2.314 173 E HA 0.660 5.004 4.350 -0.010 0.000 0.262 173 E C 0.072 176.761 176.600 0.147 0.000 1.093 173 E CA -0.551 56.003 56.400 0.256 0.000 0.908 173 E CB 1.667 31.459 29.700 0.153 0.000 1.091 173 E HN 0.781 nan 8.360 nan 0.000 0.425 174 G N 0.244 108.948 108.800 -0.160 0.000 2.660 174 G HA2 0.397 4.351 3.960 -0.010 0.000 0.290 174 G HA3 0.397 4.351 3.960 -0.010 0.000 0.290 174 G C -1.819 172.950 174.900 -0.218 0.000 1.432 174 G CA -0.580 44.319 45.100 -0.333 0.000 0.807 174 G HN 0.411 nan 8.290 nan 0.000 0.485 175 Q N -0.374 119.363 119.800 -0.105 0.000 2.289 175 Q HA 0.640 4.974 4.340 -0.010 0.000 0.270 175 Q C -1.928 174.092 176.000 0.033 0.000 1.038 175 Q CA -0.691 55.104 55.803 -0.014 0.000 0.812 175 Q CB 2.676 31.416 28.738 0.005 0.000 1.300 175 Q HN 0.518 nan 8.270 nan 0.000 0.427 176 V N 3.749 123.708 119.914 0.074 0.000 2.483 176 V HA 0.472 4.586 4.120 -0.010 0.000 0.297 176 V C -0.786 175.358 176.094 0.083 0.000 1.027 176 V CA -0.768 61.589 62.300 0.095 0.000 0.855 176 V CB 1.714 33.628 31.823 0.152 0.000 0.995 176 V HN 0.746 nan 8.190 nan 0.000 0.424 177 K N 3.912 124.356 120.400 0.074 0.000 2.235 177 K HA 0.793 5.107 4.320 -0.010 0.000 0.266 177 K C -1.473 175.180 176.600 0.088 0.000 0.980 177 K CA -0.387 55.947 56.287 0.079 0.000 0.849 177 K CB 1.710 34.247 32.500 0.062 0.000 1.098 177 K HN 0.520 nan 8.250 nan 0.000 0.445 178 V N 3.890 123.878 119.914 0.124 0.000 2.709 178 V HA 0.394 4.509 4.120 -0.010 0.000 0.308 178 V C -0.701 175.528 176.094 0.224 0.000 1.062 178 V CA -1.011 61.376 62.300 0.146 0.000 0.901 178 V CB 1.757 33.652 31.823 0.119 0.000 1.003 178 V HN 0.758 nan 8.190 nan 0.000 0.425 179 K N 3.698 124.209 120.400 0.185 0.000 2.164 179 K HA 0.832 5.146 4.320 -0.010 0.000 0.258 179 K C -1.448 175.308 176.600 0.259 0.000 0.951 179 K CA -0.420 55.959 56.287 0.153 0.000 0.844 179 K CB 1.697 34.225 32.500 0.048 0.000 1.099 179 K HN 0.644 nan 8.250 nan 0.000 0.435 180 F N -0.604 119.348 119.950 0.004 0.000 2.741 180 F HA 0.463 4.983 4.527 -0.013 0.000 0.313 180 F C -1.628 174.154 175.800 -0.029 0.000 1.153 180 F CA -1.270 56.721 58.000 -0.014 0.000 0.931 180 F CB 0.890 39.882 39.000 -0.014 0.000 1.335 180 F HN 0.300 nan 8.300 nan 0.000 0.460 181 D N 1.102 121.546 120.400 0.073 0.000 2.228 181 D HA 0.575 5.209 4.640 -0.010 0.000 0.247 181 D C -0.934 175.402 176.300 0.061 0.000 0.995 181 D CA -0.387 53.591 54.000 -0.036 0.000 0.903 181 D CB 2.668 43.459 40.800 -0.014 0.000 1.205 181 D HN 0.459 nan 8.370 nan 0.000 0.459 182 V N 1.530 121.398 119.914 -0.078 0.000 2.384 182 V HA 0.317 4.432 4.120 -0.010 0.000 0.287 182 V C 0.739 176.801 176.094 -0.053 0.000 1.020 182 V CA -0.658 61.574 62.300 -0.114 0.000 0.850 182 V CB 1.320 32.919 31.823 -0.373 0.000 0.987 182 V HN 0.717 nan 8.190 nan 0.000 0.436 183 T N 3.280 117.833 114.554 -0.002 0.000 2.849 183 T HA 0.351 4.695 4.350 -0.010 0.000 0.284 183 T C -1.497 173.215 174.700 0.020 0.000 1.004 183 T CA -1.814 60.292 62.100 0.012 0.000 1.021 183 T CB 1.493 70.377 68.868 0.027 0.000 1.013 183 T HN 0.468 nan 8.240 nan 0.000 0.527 184 P HA 0.045 nan 4.420 nan 0.000 0.230 184 P C 0.506 177.829 177.300 0.039 0.000 1.158 184 P CA 0.641 63.757 63.100 0.026 0.000 0.769 184 P CB 0.008 31.718 31.700 0.018 0.000 0.807 185 D N -0.607 119.820 120.400 0.044 0.000 2.363 185 D HA 0.091 4.725 4.640 -0.010 0.000 0.220 185 D C 1.608 177.956 176.300 0.080 0.000 0.994 185 D CA 1.077 55.109 54.000 0.053 0.000 0.890 185 D CB -0.535 40.292 40.800 0.046 0.000 0.906 185 D HN 0.168 nan 8.370 nan 0.000 0.530 186 G N 0.641 109.503 108.800 0.102 0.000 2.136 186 G HA2 -0.257 3.697 3.960 -0.010 0.000 0.242 186 G HA3 -0.257 3.697 3.960 -0.010 0.000 0.242 186 G C 0.275 175.307 174.900 0.220 0.000 0.989 186 G CA -0.294 44.911 45.100 0.174 0.000 0.682 186 G HN 0.125 nan 8.290 nan 0.000 0.522 187 R N -0.462 120.129 120.500 0.152 0.000 2.720 187 R HA 0.633 4.967 4.340 -0.010 0.000 0.272 187 R C 0.370 176.752 176.300 0.137 0.000 0.991 187 R CA -0.809 55.383 56.100 0.154 0.000 1.010 187 R CB 1.420 31.776 30.300 0.093 0.000 1.141 187 R HN 0.122 nan 8.270 nan 0.000 0.494 188 V N 1.872 121.873 119.914 0.145 0.000 2.614 188 V HA 0.064 4.178 4.120 -0.010 0.000 0.291 188 V C 0.247 176.381 176.094 0.066 0.000 1.049 188 V CA 0.209 62.575 62.300 0.108 0.000 1.038 188 V CB 1.105 32.902 31.823 -0.044 0.000 0.980 188 V HN 0.696 nan 8.190 nan 0.000 0.481 189 D N 2.759 123.217 120.400 0.097 0.000 2.570 189 D HA 0.271 4.905 4.640 -0.010 0.000 0.244 189 D C 0.143 176.488 176.300 0.075 0.000 1.178 189 D CA -0.517 53.518 54.000 0.058 0.000 0.881 189 D CB 1.133 41.958 40.800 0.042 0.000 1.453 189 D HN 0.645 nan 8.370 nan 0.000 0.447 190 N N 1.228 119.953 118.700 0.043 0.000 2.714 190 N HA -0.172 4.562 4.740 -0.010 0.000 0.253 190 N C -1.150 174.399 175.510 0.065 0.000 1.024 190 N CA -0.142 52.932 53.050 0.040 0.000 0.726 190 N CB -0.496 38.009 38.487 0.031 0.000 0.908 190 N HN 0.129 nan 8.380 nan 0.000 0.542 191 V N 1.744 121.688 119.914 0.050 0.000 2.508 191 V HA 0.168 4.282 4.120 -0.010 0.000 0.281 191 V C 0.520 176.636 176.094 0.036 0.000 1.041 191 V CA 0.496 62.828 62.300 0.053 0.000 1.016 191 V CB 1.456 33.260 31.823 -0.031 0.000 0.984 191 V HN 0.291 nan 8.190 nan 0.000 0.478 192 Q N 3.981 123.816 119.800 0.059 0.000 2.305 192 Q HA 0.480 4.814 4.340 -0.010 0.000 0.271 192 Q C -1.277 174.749 176.000 0.044 0.000 1.046 192 Q CA -0.898 54.928 55.803 0.038 0.000 0.798 192 Q CB 2.701 31.460 28.738 0.035 0.000 1.286 192 Q HN 0.500 nan 8.270 nan 0.000 0.435 193 I N 4.197 124.785 120.570 0.030 0.000 2.363 193 I HA -0.002 4.162 4.170 -0.010 0.000 0.292 193 I C 1.135 177.273 176.117 0.036 0.000 1.075 193 I CA 0.550 61.870 61.300 0.034 0.000 1.333 193 I CB 0.225 38.240 38.000 0.025 0.000 1.415 193 I HN 0.739 nan 8.210 nan 0.000 0.502 194 L N 4.628 125.877 121.223 0.044 0.000 2.162 194 L HA 0.007 4.341 4.340 -0.010 0.000 0.205 194 L C 0.699 177.589 176.870 0.034 0.000 1.086 194 L CA 0.705 55.568 54.840 0.037 0.000 0.778 194 L CB -0.190 41.894 42.059 0.042 0.000 0.928 194 L HN 0.786 nan 8.230 nan 0.000 0.446 195 S N -1.314 114.410 115.700 0.041 0.000 2.543 195 S HA 0.755 5.220 4.470 -0.010 0.000 0.274 195 S C -0.997 173.633 174.600 0.049 0.000 1.149 195 S CA -0.537 57.687 58.200 0.039 0.000 0.866 195 S CB 2.296 65.518 63.200 0.036 0.000 1.111 195 S HN 0.087 nan 8.310 nan 0.000 0.457 196 A N 2.211 125.061 122.820 0.050 0.000 2.429 196 A HA 0.791 5.106 4.320 -0.010 0.000 0.289 196 A C -1.125 176.503 177.584 0.072 0.000 1.043 196 A CA -0.810 51.269 52.037 0.070 0.000 0.722 196 A CB 1.192 20.236 19.000 0.074 0.000 1.243 196 A HN 0.646 nan 8.150 nan 0.000 0.415 197 K N 4.004 124.455 120.400 0.085 0.000 2.613 197 K HA 0.437 4.751 4.320 -0.010 0.000 0.248 197 K C -3.122 173.552 176.600 0.125 0.000 0.959 197 K CA -1.577 54.759 56.287 0.082 0.000 0.855 197 K CB 2.988 35.521 32.500 0.055 0.000 1.143 197 K HN 0.557 nan 8.250 nan 0.000 0.437 198 P HA 0.131 nan 4.420 nan 0.000 0.274 198 P C -0.539 176.817 177.300 0.093 0.000 1.237 198 P CA -0.324 62.840 63.100 0.107 0.000 0.793 198 P CB 0.949 32.701 31.700 0.086 0.000 0.977 199 A N 1.829 124.672 122.820 0.038 0.000 2.257 199 A HA 0.348 4.662 4.320 -0.010 0.000 0.289 199 A C 0.345 177.908 177.584 -0.036 0.000 1.095 199 A CA -0.508 51.538 52.037 0.014 0.000 0.836 199 A CB -0.914 18.093 19.000 0.012 0.000 1.111 199 A HN 0.722 nan 8.150 nan 0.000 0.497 200 N N -1.020 117.649 118.700 -0.052 0.000 2.758 200 N HA -0.159 4.575 4.740 -0.010 0.000 0.248 200 N C 0.163 175.572 175.510 -0.170 0.000 1.076 200 N CA 0.926 53.923 53.050 -0.088 0.000 0.696 200 N CB -0.776 37.669 38.487 -0.070 0.000 0.979 200 N HN 0.585 nan 8.380 nan 0.000 0.550 201 M N -2.106 117.344 119.600 -0.250 0.000 1.904 201 M HA 0.212 4.686 4.480 -0.010 0.000 0.203 201 M C 0.222 176.104 176.300 -0.696 0.000 1.379 201 M CA 0.721 55.698 55.300 -0.538 0.000 0.949 201 M CB 0.231 32.326 32.600 -0.841 0.000 1.612 201 M HN 0.147 nan 8.290 nan 0.000 0.585 202 F N 0.657 120.426 119.950 -0.301 0.000 2.720 202 F HA 0.141 4.667 4.527 -0.002 0.000 0.301 202 F C 1.739 177.408 175.800 -0.218 0.000 1.103 202 F CA 0.124 57.848 58.000 -0.460 0.000 1.291 202 F CB 0.215 38.743 39.000 -0.788 0.000 1.086 202 F HN 0.096 nan 8.300 nan 0.000 0.592 203 E N 0.751 120.955 120.200 0.007 0.000 2.077 203 E HA -0.212 4.133 4.350 -0.010 0.000 0.193 203 E C 2.109 178.708 176.600 -0.002 0.000 0.989 203 E CA 1.047 57.458 56.400 0.019 0.000 0.800 203 E CB -0.225 29.474 29.700 -0.002 0.000 0.746 203 E HN 0.254 nan 8.360 nan 0.000 0.452 204 R N 0.795 121.278 120.500 -0.028 0.000 2.081 204 R HA -0.154 4.180 4.340 -0.010 0.000 0.235 204 R C 1.668 177.964 176.300 -0.008 0.000 1.131 204 R CA 1.328 57.411 56.100 -0.028 0.000 0.960 204 R CB 0.040 30.315 30.300 -0.042 0.000 0.856 204 R HN 0.065 nan 8.270 nan 0.000 0.436 205 E N 0.246 120.458 120.200 0.020 0.000 2.152 205 E HA -0.096 4.249 4.350 -0.010 0.000 0.192 205 E C 2.085 178.744 176.600 0.098 0.000 0.983 205 E CA 0.833 57.278 56.400 0.075 0.000 0.818 205 E CB -0.066 29.716 29.700 0.138 0.000 0.758 205 E HN 0.213 nan 8.360 nan 0.000 0.467 206 V N 1.581 121.568 119.914 0.121 0.000 2.261 206 V HA -0.265 3.849 4.120 -0.010 0.000 0.246 206 V C 2.251 178.279 176.094 -0.110 0.000 1.047 206 V CA 1.885 64.219 62.300 0.056 0.000 1.015 206 V CB -0.337 31.545 31.823 0.099 0.000 0.642 206 V HN 0.209 nan 8.190 nan 0.000 0.446 207 K N 0.025 120.369 120.400 -0.092 0.000 2.097 207 K HA -0.136 4.178 4.320 -0.010 0.000 0.205 207 K C 2.026 178.529 176.600 -0.162 0.000 1.050 207 K CA 1.434 57.630 56.287 -0.152 0.000 0.938 207 K CB -0.283 32.161 32.500 -0.094 0.000 0.718 207 K HN 0.412 nan 8.250 nan 0.000 0.442 208 N N 1.110 119.754 118.700 -0.095 0.000 2.120 208 N HA -0.156 4.578 4.740 -0.010 0.000 0.188 208 N C 1.687 177.135 175.510 -0.104 0.000 1.024 208 N CA 1.473 54.478 53.050 -0.074 0.000 0.852 208 N CB -0.383 38.090 38.487 -0.024 0.000 1.003 208 N HN 0.191 nan 8.380 nan 0.000 0.424 209 A N 1.032 123.782 122.820 -0.117 0.000 1.873 209 A HA -0.050 4.265 4.320 -0.010 0.000 0.215 209 A C 2.240 179.549 177.584 -0.457 0.000 1.186 209 A CA 1.230 53.197 52.037 -0.116 0.000 0.616 209 A CB -0.485 18.521 19.000 0.010 0.000 0.823 209 A HN 0.199 nan 8.150 nan 0.000 0.442 210 M N -0.944 118.166 119.600 -0.816 0.000 2.279 210 M HA -0.115 4.359 4.480 -0.010 0.000 0.264 210 M C 2.125 178.048 176.300 -0.628 0.000 1.062 210 M CA 1.086 55.550 55.300 -1.393 0.000 1.099 210 M CB -0.272 31.577 32.600 -1.252 0.000 1.394 210 M HN 0.339 nan 8.290 nan 0.000 0.426 211 R N 0.044 120.348 120.500 -0.327 0.000 2.189 211 R HA -0.072 4.263 4.340 -0.010 0.000 0.223 211 R C 1.928 178.203 176.300 -0.042 0.000 1.092 211 R CA 0.889 56.905 56.100 -0.141 0.000 0.989 211 R CB -0.194 30.051 30.300 -0.092 0.000 0.876 211 R HN 0.449 nan 8.270 nan 0.000 0.457 212 R N -0.772 119.718 120.500 -0.017 0.000 2.240 212 R HA -0.014 4.320 4.340 -0.010 0.000 0.203 212 R C 0.023 176.473 176.300 0.250 0.000 1.011 212 R CA 0.126 56.290 56.100 0.107 0.000 1.007 212 R CB 0.067 30.439 30.300 0.119 0.000 0.911 212 R HN 0.034 nan 8.270 nan 0.000 0.468 213 W N 1.869 123.158 121.300 -0.017 0.000 2.158 213 W HA 0.161 4.817 4.660 -0.007 0.000 0.339 213 W C 0.591 177.128 176.519 0.030 0.000 1.294 213 W CA -0.388 56.945 57.345 -0.020 0.000 1.231 213 W CB 0.231 29.692 29.460 0.001 0.000 1.143 213 W HN -0.142 nan 8.180 nan 0.000 0.571 214 R N 2.034 122.624 120.500 0.150 0.000 2.621 214 R HA 0.408 4.742 4.340 -0.010 0.000 0.284 214 R C -1.395 174.878 176.300 -0.045 0.000 0.998 214 R CA -1.299 54.875 56.100 0.125 0.000 0.895 214 R CB 1.650 31.987 30.300 0.063 0.000 1.195 214 R HN 0.386 nan 8.270 nan 0.000 0.450 215 Y N -0.049 120.299 120.300 0.080 0.000 2.598 215 Y HA 0.275 4.820 4.550 -0.010 0.000 0.340 215 Y C 0.735 176.662 175.900 0.046 0.000 1.038 215 Y CA -0.938 57.200 58.100 0.064 0.000 1.100 215 Y CB 1.348 39.868 38.460 0.100 0.000 1.281 215 Y HN 0.496 nan 8.280 nan 0.000 0.488 216 E N 3.181 123.488 120.200 0.180 0.000 2.415 216 E HA 0.133 4.477 4.350 -0.010 0.000 0.263 216 E C -2.456 174.214 176.600 0.117 0.000 0.995 216 E CA -1.552 54.913 56.400 0.109 0.000 0.915 216 E CB 0.526 30.273 29.700 0.079 0.000 0.951 216 E HN 0.230 nan 8.360 nan 0.000 0.449 217 P HA 0.106 nan 4.420 nan 0.000 0.272 217 P C 0.081 177.413 177.300 0.053 0.000 1.230 217 P CA 0.644 63.785 63.100 0.068 0.000 0.788 217 P CB 0.698 32.430 31.700 0.053 0.000 0.949 218 G N 0.749 109.574 108.800 0.043 0.000 2.148 218 G HA2 -0.279 3.675 3.960 -0.010 0.000 0.254 218 G HA3 -0.279 3.675 3.960 -0.010 0.000 0.254 218 G C 0.084 175.001 174.900 0.029 0.000 0.981 218 G CA 0.015 45.133 45.100 0.031 0.000 0.670 218 G HN 0.570 nan 8.290 nan 0.000 0.528 219 K N 0.919 121.342 120.400 0.038 0.000 3.029 219 K HA 0.280 4.594 4.320 -0.010 0.000 0.169 219 K C -2.555 174.056 176.600 0.018 0.000 1.090 219 K CA -1.396 54.911 56.287 0.033 0.000 0.883 219 K CB 2.282 34.812 32.500 0.050 0.000 1.080 219 K HN 0.249 nan 8.250 nan 0.000 0.613 220 P HA 0.277 nan 4.420 nan 0.000 0.276 220 P C -0.124 177.148 177.300 -0.047 0.000 1.252 220 P CA -0.177 62.908 63.100 -0.025 0.000 0.802 220 P CB 1.516 33.206 31.700 -0.017 0.000 1.035 221 G N -0.545 108.205 108.800 -0.083 0.000 2.703 221 G HA2 0.531 4.485 3.960 -0.010 0.000 0.294 221 G HA3 0.531 4.485 3.960 -0.010 0.000 0.294 221 G C -1.325 173.498 174.900 -0.129 0.000 1.451 221 G CA -0.520 44.522 45.100 -0.098 0.000 0.869 221 G HN 0.651 nan 8.290 nan 0.000 0.516 222 S N -0.930 114.698 115.700 -0.120 0.000 2.566 222 S HA 0.733 5.198 4.470 -0.010 0.000 0.298 222 S C 0.834 175.339 174.600 -0.158 0.000 1.083 222 S CA 0.331 58.454 58.200 -0.128 0.000 0.978 222 S CB 1.749 64.903 63.200 -0.076 0.000 1.073 222 S HN 2.673 nan 8.310 nan 0.000 0.491 223 G N 1.229 109.924 108.800 -0.176 0.000 2.225 223 G HA2 -0.200 3.754 3.960 -0.010 0.000 0.264 223 G HA3 -0.200 3.754 3.960 -0.010 0.000 0.264 223 G C -0.113 174.655 174.900 -0.221 0.000 1.060 223 G CA 0.129 45.136 45.100 -0.156 0.000 0.833 223 G HN 0.880 nan 8.290 nan 0.000 0.498 224 I N -0.185 120.133 120.570 -0.420 0.000 2.529 224 I HA 0.345 4.509 4.170 -0.010 0.000 0.284 224 I C 0.694 176.568 176.117 -0.405 0.000 1.082 224 I CA -0.526 60.471 61.300 -0.506 0.000 1.406 224 I CB 1.325 38.803 38.000 -0.870 0.000 1.405 224 I HN -0.099 nan 8.210 nan 0.000 0.548 225 V N 6.885 126.722 119.914 -0.128 0.000 2.495 225 V HA 0.454 4.568 4.120 -0.010 0.000 0.298 225 V C -0.061 176.136 176.094 0.172 0.000 1.031 225 V CA -0.598 61.730 62.300 0.048 0.000 0.871 225 V CB 1.993 33.834 31.823 0.030 0.000 0.988 225 V HN 0.561 nan 8.190 nan 0.000 0.432 226 V N 1.870 121.966 119.914 0.304 0.000 2.864 226 V HA 0.744 4.858 4.120 -0.010 0.000 0.314 226 V C -0.681 175.527 176.094 0.189 0.000 1.073 226 V CA -0.888 61.586 62.300 0.290 0.000 0.956 226 V CB 2.166 34.260 31.823 0.451 0.000 1.023 226 V HN 0.764 nan 8.190 nan 0.000 0.435 227 N N 1.930 120.708 118.700 0.130 0.000 2.392 227 N HA 0.647 5.381 4.740 -0.010 0.000 0.283 227 N C -1.139 174.403 175.510 0.054 0.000 1.003 227 N CA -0.579 52.520 53.050 0.082 0.000 0.892 227 N CB 1.335 39.852 38.487 0.050 0.000 1.193 227 N HN 0.844 nan 8.380 nan 0.000 0.487 228 I N 3.823 124.412 120.570 0.033 0.000 2.378 228 I HA 0.337 4.501 4.170 -0.010 0.000 0.291 228 I C -0.551 175.482 176.117 -0.139 0.000 0.992 228 I CA -0.787 60.474 61.300 -0.065 0.000 1.154 228 I CB 1.329 39.307 38.000 -0.036 0.000 1.315 228 I HN 0.290 nan 8.210 nan 0.000 0.448 229 L N 6.075 127.152 121.223 -0.244 0.000 2.307 229 L HA 0.495 4.829 4.340 -0.010 0.000 0.284 229 L C -1.077 175.530 176.870 -0.438 0.000 1.023 229 L CA -0.543 54.168 54.840 -0.214 0.000 0.810 229 L CB 1.385 43.376 42.059 -0.114 0.000 1.231 229 L HN 0.407 nan 8.230 nan 0.000 0.423 230 F N 2.681 122.426 119.950 -0.341 0.000 2.347 230 F HA 0.394 4.921 4.527 -0.001 0.000 0.366 230 F C 0.202 175.972 175.800 -0.050 0.000 1.107 230 F CA -0.669 57.085 58.000 -0.409 0.000 1.058 230 F CB 1.133 39.447 39.000 -1.143 0.000 1.236 230 F HN 0.265 nan 8.300 nan 0.000 0.456 231 K N 4.796 125.370 120.400 0.290 0.000 2.221 231 K HA 0.596 4.910 4.320 -0.010 0.000 0.258 231 K C -0.933 175.820 176.600 0.255 0.000 0.944 231 K CA -0.847 55.568 56.287 0.212 0.000 0.823 231 K CB 2.521 35.078 32.500 0.095 0.000 1.113 231 K HN 0.347 nan 8.250 nan 0.000 0.431 232 I N 2.523 123.191 120.570 0.163 0.000 2.336 232 I HA 0.274 4.439 4.170 -0.010 0.000 0.292 232 I C -0.355 175.789 176.117 0.045 0.000 0.991 232 I CA -0.516 60.827 61.300 0.072 0.000 1.227 232 I CB 1.058 39.101 38.000 0.072 0.000 1.366 232 I HN 0.654 nan 8.210 nan 0.000 0.466 233 N N 3.522 122.232 118.700 0.017 0.000 2.242 233 N HA 0.610 5.345 4.740 -0.010 0.000 0.292 233 N C -0.612 174.899 175.510 0.002 0.000 1.125 233 N CA -0.360 52.698 53.050 0.014 0.000 0.783 233 N CB 2.545 41.041 38.487 0.015 0.000 1.558 233 N HN 0.686 nan 8.380 nan 0.000 0.472 234 G N 0.367 109.169 108.800 0.004 0.000 2.322 234 G HA2 0.521 4.476 3.960 -0.010 0.000 0.309 234 G HA3 0.521 4.476 3.960 -0.010 0.000 0.309 234 G C -0.397 174.503 174.900 0.000 0.000 1.121 234 G CA -0.252 44.848 45.100 0.001 0.000 0.886 234 G HN 0.614 nan 8.290 nan 0.000 0.447 235 T N -1.205 113.347 114.554 -0.002 0.000 2.916 235 T HA 0.815 5.159 4.350 -0.010 0.000 0.292 235 T C 0.107 174.806 174.700 -0.002 0.000 1.064 235 T CA -0.535 61.564 62.100 -0.002 0.000 1.011 235 T CB 1.961 70.828 68.868 -0.003 0.000 1.152 235 T HN 0.830 nan 8.240 nan 0.000 0.510 236 T N -1.624 112.929 114.554 -0.002 0.000 2.932 236 T HA 0.745 5.089 4.350 -0.010 0.000 0.289 236 T C -0.969 173.730 174.700 -0.002 0.000 1.039 236 T CA -0.779 61.319 62.100 -0.002 0.000 1.024 236 T CB 2.046 70.913 68.868 -0.001 0.000 1.090 236 T HN 0.981 nan 8.240 nan 0.000 0.496 237 E N 1.287 121.486 120.200 -0.002 0.000 2.291 237 E HA 0.436 4.780 4.350 -0.010 0.000 0.276 237 E C -1.385 175.214 176.600 -0.002 0.000 0.896 237 E CA -0.786 55.613 56.400 -0.002 0.000 0.774 237 E CB 1.672 31.371 29.700 -0.002 0.000 1.227 237 E HN 0.717 nan 8.360 nan 0.000 0.413 238 I N 4.550 125.119 120.570 -0.001 0.000 2.312 238 I HA 0.161 4.325 4.170 -0.010 0.000 0.291 238 I C 0.464 176.580 176.117 -0.001 0.000 1.031 238 I CA -0.166 61.133 61.300 -0.001 0.000 1.293 238 I CB 1.016 39.015 38.000 -0.001 0.000 1.403 238 I HN 0.430 nan 8.210 nan 0.000 0.484 239 Q N 0.000 119.799 119.800 -0.001 0.000 2.315 239 Q HA 0.000 4.334 4.340 -0.010 0.000 0.214 239 Q CA 0.000 55.802 55.803 -0.001 0.000 1.022 239 Q CB 0.000 28.737 28.738 -0.001 0.000 1.108 239 Q HN 0.000 nan 8.270 nan 0.000 0.481