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 2vm5_1_A DATA FIRST_RESID 139 DATA SEQUENCE SMRVKNLKSR LRXXXMRYQE EEARLASFRN WPFYVQGISP CVLSEAGFVF DATA SEQUENCE TGKQDTVQCF SCGGCLGNWE EGDDPWKEHA KWFPKCEFLR SKKSSEEITQ DATA SEQUENCE YIQSYK 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 139 S HA 0.000 nan 4.470 nan 0.000 0.327 139 S C 0.000 174.463 174.600 -0.229 0.000 1.055 139 S CA 0.000 57.897 58.200 -0.506 0.000 1.107 139 S CB 0.000 62.391 63.200 -1.348 0.000 0.593 140 M N 1.838 121.205 119.600 -0.389 0.000 2.383 140 M HA 0.514 5.043 4.480 0.081 0.000 0.325 140 M C 0.038 175.897 176.300 -0.734 0.000 1.092 140 M CA -0.581 54.498 55.300 -0.369 0.000 0.961 140 M CB 2.133 34.617 32.600 -0.194 0.000 1.672 140 M HN 0.807 nan 8.290 nan 0.000 0.438 141 R N 1.776 121.521 120.500 -1.258 0.000 2.489 141 R HA 0.335 4.723 4.340 0.081 0.000 0.287 141 R C -1.400 174.648 176.300 -0.420 0.000 1.053 141 R CA -0.080 55.415 56.100 -1.008 0.000 1.036 141 R CB 0.526 30.083 30.300 -1.238 0.000 0.966 141 R HN 0.581 nan 8.270 nan 0.000 0.432 142 V N 5.643 125.409 119.914 -0.248 0.000 2.370 142 V HA 0.298 4.467 4.120 0.081 0.000 0.279 142 V C -0.064 175.983 176.094 -0.077 0.000 1.029 142 V CA -0.452 61.770 62.300 -0.129 0.000 0.870 142 V CB 1.417 33.187 31.823 -0.088 0.000 0.984 142 V HN 0.777 nan 8.190 nan 0.000 0.451 143 K N 3.144 123.510 120.400 -0.055 0.000 2.208 143 K HA 0.490 4.858 4.320 0.081 0.000 0.247 143 K C 0.388 176.973 176.600 -0.026 0.000 0.953 143 K CA -0.842 55.428 56.287 -0.028 0.000 0.837 143 K CB 0.905 33.400 32.500 -0.009 0.000 1.131 143 K HN 0.533 nan 8.250 nan 0.000 0.431 144 N N 1.077 119.764 118.700 -0.021 0.000 2.747 144 N HA -0.192 4.596 4.740 0.081 0.000 0.249 144 N C -1.125 174.370 175.510 -0.025 0.000 1.107 144 N CA 0.289 53.327 53.050 -0.020 0.000 0.707 144 N CB -1.027 37.451 38.487 -0.014 0.000 1.054 144 N HN 0.463 nan 8.380 nan 0.000 0.555 145 L N 0.696 121.899 121.223 -0.033 0.000 2.410 145 L HA 0.156 4.545 4.340 0.081 0.000 0.273 145 L C 0.848 177.696 176.870 -0.037 0.000 1.152 145 L CA 0.512 55.331 54.840 -0.036 0.000 0.855 145 L CB 0.505 42.538 42.059 -0.043 0.000 1.129 145 L HN 0.089 nan 8.230 nan 0.000 0.463 146 K N 3.225 123.603 120.400 -0.036 0.000 2.862 146 K HA 0.220 4.589 4.320 0.081 0.000 0.229 146 K C -0.230 176.344 176.600 -0.042 0.000 1.107 146 K CA -0.073 56.193 56.287 -0.034 0.000 1.222 146 K CB 0.091 32.574 32.500 -0.028 0.000 1.067 146 K HN 0.563 nan 8.250 nan 0.000 0.464 147 S N 0.185 115.853 115.700 -0.053 0.000 2.570 147 S HA 0.587 5.105 4.470 0.081 0.000 0.286 147 S C -1.399 173.164 174.600 -0.062 0.000 1.099 147 S CA -0.850 57.311 58.200 -0.065 0.000 0.913 147 S CB 1.279 64.423 63.200 -0.093 0.000 1.085 147 S HN 0.123 nan 8.310 nan 0.000 0.480 148 R N 1.936 122.403 120.500 -0.057 0.000 2.837 148 R HA 0.535 4.924 4.340 0.081 0.000 0.271 148 R C -1.381 174.895 176.300 -0.041 0.000 0.993 148 R CA -1.069 55.003 56.100 -0.046 0.000 0.931 148 R CB 0.823 31.107 30.300 -0.026 0.000 1.206 148 R HN 0.735 nan 8.270 nan 0.000 0.474 149 L N 4.011 125.220 121.223 -0.023 0.000 2.385 149 L HA 0.382 4.771 4.340 0.081 0.000 0.281 149 L C 1.126 178.065 176.870 0.115 0.000 1.106 149 L CA -0.090 54.764 54.840 0.024 0.000 0.856 149 L CB 0.473 42.537 42.059 0.008 0.000 1.186 149 L HN 0.334 nan 8.230 nan 0.000 0.453 155 R N 0.105 120.531 120.500 -0.123 0.000 2.105 155 R HA -0.093 4.295 4.340 0.081 0.000 0.239 155 R C 0.150 176.148 176.300 -0.504 0.000 1.135 155 R CA 2.222 58.101 56.100 -0.367 0.000 0.967 155 R CB -0.048 29.930 30.300 -0.538 0.000 0.861 155 R HN 0.573 nan 8.270 nan 0.000 0.442 156 Y N 0.254 120.512 120.300 -0.071 0.000 2.681 156 Y HA 0.236 4.836 4.550 0.082 0.000 0.267 156 Y C 1.175 176.787 175.900 -0.479 0.000 1.166 156 Y CA -0.498 57.496 58.100 -0.176 0.000 1.209 156 Y CB 0.647 39.062 38.460 -0.076 0.000 1.161 156 Y HN 0.061 nan 8.280 nan 0.000 0.534 157 Q N 0.891 120.522 119.800 -0.281 0.000 2.224 157 Q HA -0.107 4.282 4.340 0.081 0.000 0.203 157 Q C 0.114 175.839 176.000 -0.459 0.000 0.970 157 Q CA 0.959 56.483 55.803 -0.465 0.000 0.865 157 Q CB -0.013 28.662 28.738 -0.106 0.000 0.922 157 Q HN 0.663 nan 8.270 nan 0.000 0.445 158 E N 0.298 120.332 120.200 -0.277 0.000 2.214 158 E HA 0.173 4.572 4.350 0.081 0.000 0.274 158 E C 0.251 176.755 176.600 -0.159 0.000 0.977 158 E CA -0.443 55.849 56.400 -0.179 0.000 0.827 158 E CB 1.194 30.833 29.700 -0.101 0.000 1.130 158 E HN -0.167 nan 8.360 nan 0.000 0.394 159 E N 2.438 122.574 120.200 -0.106 0.000 2.070 159 E HA -0.303 4.095 4.350 0.081 0.000 0.197 159 E C 1.176 177.760 176.600 -0.027 0.000 1.004 159 E CA 2.226 58.589 56.400 -0.061 0.000 0.805 159 E CB -0.059 29.634 29.700 -0.011 0.000 0.744 159 E HN 0.693 nan 8.360 nan 0.000 0.451 160 E N 0.159 120.347 120.200 -0.021 0.000 2.058 160 E HA -0.159 4.239 4.350 0.081 0.000 0.194 160 E C 2.008 178.620 176.600 0.019 0.000 0.997 160 E CA 1.695 58.093 56.400 -0.003 0.000 0.801 160 E CB -0.575 29.119 29.700 -0.011 0.000 0.746 160 E HN 0.442 nan 8.360 nan 0.000 0.450 161 A N 0.899 123.721 122.820 0.004 0.000 1.902 161 A HA -0.213 4.155 4.320 0.081 0.000 0.217 161 A C 2.048 179.765 177.584 0.221 0.000 1.181 161 A CA 1.621 53.682 52.037 0.040 0.000 0.623 161 A CB -0.380 18.559 19.000 -0.101 0.000 0.818 161 A HN 0.087 nan 8.150 nan 0.000 0.443 162 R N -1.225 119.391 120.500 0.193 0.000 2.073 162 R HA -0.109 4.279 4.340 0.081 0.000 0.234 162 R C 2.129 178.563 176.300 0.222 0.000 1.134 162 R CA 1.425 57.633 56.100 0.179 0.000 0.952 162 R CB -0.685 29.640 30.300 0.041 0.000 0.850 162 R HN 0.478 nan 8.270 nan 0.000 0.433 163 L N 1.118 122.429 121.223 0.147 0.000 2.046 163 L HA -0.102 4.287 4.340 0.081 0.000 0.208 163 L C 2.287 179.280 176.870 0.206 0.000 1.077 163 L CA 1.949 56.876 54.840 0.145 0.000 0.747 163 L CB -0.789 41.285 42.059 0.025 0.000 0.896 163 L HN 0.150 nan 8.230 nan 0.000 0.432 164 A N -0.876 122.031 122.820 0.144 0.000 1.986 164 A HA -0.254 4.114 4.320 0.081 0.000 0.220 164 A C 2.470 180.140 177.584 0.143 0.000 1.171 164 A CA 1.994 54.106 52.037 0.126 0.000 0.640 164 A CB -1.175 17.879 19.000 0.089 0.000 0.811 164 A HN 0.706 nan 8.150 nan 0.000 0.451 165 S N -1.266 114.520 115.700 0.144 0.000 2.440 165 S HA -0.093 4.425 4.470 0.081 0.000 0.238 165 S C 1.149 175.730 174.600 -0.032 0.000 1.010 165 S CA 1.098 59.307 58.200 0.015 0.000 0.972 165 S CB -0.709 62.398 63.200 -0.154 0.000 0.774 165 S HN 0.410 nan 8.310 nan 0.000 0.501 166 F N 2.784 122.774 119.950 0.067 0.000 2.664 166 F HA 0.345 4.919 4.527 0.078 0.000 0.301 166 F C 2.121 177.966 175.800 0.074 0.000 1.126 166 F CA -0.502 57.499 58.000 0.002 0.000 1.373 166 F CB -0.101 38.726 39.000 -0.288 0.000 1.042 166 F HN 0.243 nan 8.300 nan 0.000 0.535 167 R N -0.269 120.362 120.500 0.217 0.000 2.127 167 R HA -0.149 4.240 4.340 0.081 0.000 0.238 167 R C 0.594 177.008 176.300 0.189 0.000 1.134 167 R CA 1.717 57.920 56.100 0.171 0.000 0.975 167 R CB -0.528 29.848 30.300 0.126 0.000 0.865 167 R HN 0.146 nan 8.270 nan 0.000 0.447 168 N N -0.085 118.771 118.700 0.260 0.000 2.238 168 N HA -0.009 4.780 4.740 0.081 0.000 0.222 168 N C -0.812 174.830 175.510 0.219 0.000 1.133 168 N CA -0.187 53.024 53.050 0.268 0.000 0.854 168 N CB -0.013 38.653 38.487 0.299 0.000 1.041 168 N HN 0.308 nan 8.380 nan 0.000 0.510 169 W N 3.780 124.942 121.300 -0.230 0.000 2.476 169 W HA -0.005 4.703 4.660 0.081 0.000 0.338 169 W C -2.294 174.001 176.519 -0.372 0.000 1.328 169 W CA -0.689 56.314 57.345 -0.571 0.000 1.300 169 W CB 0.530 29.816 29.460 -0.291 0.000 1.252 169 W HN 0.026 nan 8.180 nan 0.000 0.568 170 P HA -0.099 nan 4.420 nan 0.000 0.272 170 P C 0.543 177.322 177.300 -0.869 0.000 1.230 170 P CA 0.032 62.657 63.100 -0.792 0.000 0.788 170 P CB 0.218 31.210 31.700 -1.181 0.000 0.949 171 F N 0.499 120.206 119.950 -0.405 0.000 2.161 171 F HA -0.205 4.372 4.527 0.083 0.000 0.300 171 F C 1.792 177.438 175.800 -0.257 0.000 1.089 171 F CA 0.879 58.739 58.000 -0.234 0.000 1.282 171 F CB -2.038 36.925 39.000 -0.062 0.000 1.010 171 F HN 0.319 nan 8.300 nan 0.000 0.485 172 Y N 1.015 120.760 120.300 -0.926 0.000 2.578 172 Y HA 0.307 4.905 4.550 0.080 0.000 0.297 172 Y C 1.201 176.873 175.900 -0.381 0.000 1.176 172 Y CA 0.026 57.789 58.100 -0.563 0.000 1.315 172 Y CB -1.221 36.812 38.460 -0.712 0.000 1.031 172 Y HN 0.058 nan 8.280 nan 0.000 0.524 173 V N -1.116 118.318 119.914 -0.800 0.000 3.159 173 V HA 0.079 4.248 4.120 0.081 0.000 0.333 173 V C 1.658 177.551 176.094 -0.334 0.000 1.424 173 V CA 0.122 62.066 62.300 -0.593 0.000 1.125 173 V CB -0.281 30.952 31.823 -0.983 0.000 1.075 173 V HN 0.489 nan 8.190 nan 0.000 0.482 174 Q N 1.903 121.556 119.800 -0.246 0.000 2.297 174 Q HA -0.088 4.301 4.340 0.081 0.000 0.208 174 Q C 1.838 177.864 176.000 0.043 0.000 0.981 174 Q CA 2.185 57.973 55.803 -0.026 0.000 0.876 174 Q CB -0.569 28.167 28.738 -0.003 0.000 0.921 174 Q HN 0.592 nan 8.270 nan 0.000 0.446 175 G N 1.317 110.134 108.800 0.028 0.000 2.572 175 G HA2 0.081 4.089 3.960 0.081 0.000 0.216 175 G HA3 0.081 4.089 3.960 0.081 0.000 0.216 175 G C 0.682 175.619 174.900 0.061 0.000 1.133 175 G CA -0.145 44.983 45.100 0.047 0.000 0.791 175 G HN 0.285 nan 8.290 nan 0.000 0.538 176 I N 1.896 122.519 120.570 0.089 0.000 2.307 176 I HA 0.195 4.414 4.170 0.081 0.000 0.287 176 I C 0.272 176.360 176.117 -0.049 0.000 1.054 176 I CA -0.593 60.730 61.300 0.038 0.000 1.218 176 I CB 0.781 38.808 38.000 0.046 0.000 1.398 176 I HN -0.080 nan 8.210 nan 0.000 0.475 177 S N 8.271 123.893 115.700 -0.131 0.000 2.515 177 S HA 0.143 4.662 4.470 0.081 0.000 0.285 177 S C -1.189 173.088 174.600 -0.538 0.000 1.265 177 S CA -0.774 57.293 58.200 -0.222 0.000 1.079 177 S CB 0.730 63.840 63.200 -0.149 0.000 0.877 177 S HN 0.366 nan 8.310 nan 0.000 0.493 178 P HA -0.082 nan 4.420 nan 0.000 0.218 178 P C 1.173 177.948 177.300 -0.875 0.000 1.146 178 P CA 1.009 63.283 63.100 -1.377 0.000 0.813 178 P CB -0.048 31.003 31.700 -1.082 0.000 0.778 179 C N -1.733 117.294 119.300 -0.456 0.000 2.446 179 C HA -0.061 4.448 4.460 0.081 0.000 0.277 179 C C 2.723 177.592 174.990 -0.201 0.000 1.275 179 C CA 0.635 59.499 59.018 -0.256 0.000 1.727 179 C CB -1.438 26.219 27.740 -0.138 0.000 2.010 179 C HN 0.124 nan 8.230 nan 0.000 0.486 180 V N 0.781 120.571 119.914 -0.206 0.000 2.346 180 V HA -0.148 4.021 4.120 0.081 0.000 0.244 180 V C 2.369 178.339 176.094 -0.208 0.000 1.037 180 V CA 1.545 63.795 62.300 -0.084 0.000 1.029 180 V CB -0.719 31.099 31.823 -0.010 0.000 0.663 180 V HN 0.503 nan 8.190 nan 0.000 0.454 181 L N 1.114 122.084 121.223 -0.421 0.000 1.997 181 L HA -0.264 4.125 4.340 0.081 0.000 0.216 181 L C 2.775 179.508 176.870 -0.229 0.000 1.074 181 L CA 2.306 56.887 54.840 -0.431 0.000 0.763 181 L CB -0.816 40.670 42.059 -0.955 0.000 0.890 181 L HN 0.574 nan 8.230 nan 0.000 0.434 182 S N -1.330 114.160 115.700 -0.350 0.000 2.368 182 S HA -0.148 4.371 4.470 0.081 0.000 0.224 182 S C 1.810 176.341 174.600 -0.114 0.000 1.029 182 S CA 0.750 58.867 58.200 -0.138 0.000 0.988 182 S CB -0.368 62.764 63.200 -0.114 0.000 0.838 182 S HN 0.359 nan 8.310 nan 0.000 0.462 183 E N 2.300 122.457 120.200 -0.071 0.000 2.118 183 E HA -0.066 4.333 4.350 0.081 0.000 0.195 183 E C 2.060 178.641 176.600 -0.032 0.000 0.992 183 E CA 1.299 57.762 56.400 0.105 0.000 0.804 183 E CB -0.595 29.291 29.700 0.310 0.000 0.741 183 E HN 0.726 nan 8.360 nan 0.000 0.458 184 A N -0.281 122.218 122.820 -0.535 0.000 2.252 184 A HA 0.284 4.653 4.320 0.081 0.000 0.207 184 A C 1.565 178.784 177.584 -0.608 0.000 1.194 184 A CA 1.071 52.345 52.037 -1.272 0.000 0.809 184 A CB -0.252 17.964 19.000 -1.308 0.000 0.814 184 A HN 0.294 nan 8.150 nan 0.000 0.482 185 G N -2.224 106.277 108.800 -0.499 0.000 2.176 185 G HA2 -0.212 3.796 3.960 0.081 0.000 0.232 185 G HA3 -0.212 3.796 3.960 0.081 0.000 0.232 185 G C -0.102 174.595 174.900 -0.340 0.000 0.986 185 G CA -0.026 44.721 45.100 -0.589 0.000 0.643 185 G HN 0.297 nan 8.290 nan 0.000 0.522 186 F N 0.496 120.400 119.950 -0.077 0.000 2.385 186 F HA 0.660 5.227 4.527 0.066 0.000 0.336 186 F C 0.655 176.460 175.800 0.010 0.000 1.100 186 F CA -0.963 57.011 58.000 -0.043 0.000 1.116 186 F CB 1.918 40.899 39.000 -0.032 0.000 1.166 186 F HN -0.013 nan 8.300 nan 0.000 0.511 187 V N 3.828 123.800 119.914 0.096 0.000 2.540 187 V HA 0.245 4.413 4.120 0.081 0.000 0.302 187 V C -0.565 175.321 176.094 -0.348 0.000 1.035 187 V CA -1.026 61.129 62.300 -0.243 0.000 0.873 187 V CB 1.616 33.079 31.823 -0.600 0.000 0.992 187 V HN 0.504 nan 8.190 nan 0.000 0.428 188 F N 4.325 123.658 119.950 -1.028 0.000 2.543 188 F HA 0.238 4.812 4.527 0.079 0.000 0.375 188 F C 1.710 177.262 175.800 -0.413 0.000 1.075 188 F CA 0.025 57.514 58.000 -0.852 0.000 1.225 188 F CB 1.382 39.629 39.000 -1.255 0.000 1.099 188 F HN 0.736 nan 8.300 nan 0.000 0.561 189 T N 1.779 115.999 114.554 -0.556 0.000 3.055 189 T HA 0.184 4.583 4.350 0.081 0.000 0.265 189 T C 1.619 175.870 174.700 -0.749 0.000 1.111 189 T CA 0.690 62.482 62.100 -0.513 0.000 1.118 189 T CB -0.551 68.152 68.868 -0.275 0.000 0.909 189 T HN 1.426 nan 8.240 nan 0.000 0.501 190 G N 1.096 108.930 108.800 -1.610 0.000 2.176 190 G HA2 -0.229 3.780 3.960 0.081 0.000 0.253 190 G HA3 -0.229 3.780 3.960 0.081 0.000 0.253 190 G C -0.046 174.530 174.900 -0.540 0.000 0.979 190 G CA 0.130 44.544 45.100 -1.144 0.000 0.641 190 G HN 0.663 nan 8.290 nan 0.000 0.530 191 K N 0.858 121.024 120.400 -0.389 0.000 2.235 191 K HA 0.551 4.920 4.320 0.081 0.000 0.266 191 K C 1.027 177.681 176.600 0.090 0.000 0.980 191 K CA -0.748 55.485 56.287 -0.090 0.000 0.849 191 K CB 1.310 33.763 32.500 -0.079 0.000 1.098 191 K HN 0.220 nan 8.250 nan 0.000 0.445 192 Q N 0.981 120.866 119.800 0.142 0.000 1.932 192 Q HA -0.266 4.123 4.340 0.081 0.000 0.407 192 Q C 0.309 176.502 176.000 0.320 0.000 0.787 192 Q CA 2.240 58.164 55.803 0.201 0.000 0.852 192 Q CB -0.906 27.913 28.738 0.135 0.000 3.472 192 Q HN 1.015 nan 8.270 nan 0.000 0.793 193 D N 0.150 120.721 120.400 0.284 0.000 2.593 193 D HA 0.159 4.848 4.640 0.081 0.000 0.241 193 D C -0.575 176.092 176.300 0.612 0.000 1.257 193 D CA 0.005 54.156 54.000 0.252 0.000 0.828 193 D CB -0.130 40.626 40.800 -0.074 0.000 1.049 193 D HN 0.171 nan 8.370 nan 0.000 0.490 194 T N 0.950 115.810 114.554 0.511 0.000 2.779 194 T HA 0.389 4.787 4.350 0.081 0.000 0.296 194 T C 0.504 175.440 174.700 0.394 0.000 0.938 194 T CA -0.491 61.827 62.100 0.363 0.000 1.119 194 T CB 1.437 70.395 68.868 0.150 0.000 0.891 194 T HN 0.228 nan 8.240 nan 0.000 0.526 195 V N 1.969 122.081 119.914 0.331 0.000 2.881 195 V HA 0.726 4.894 4.120 0.081 0.000 0.316 195 V C -0.659 175.506 176.094 0.119 0.000 1.070 195 V CA -1.120 61.290 62.300 0.183 0.000 0.976 195 V CB 1.964 33.842 31.823 0.091 0.000 1.038 195 V HN 0.837 nan 8.190 nan 0.000 0.446 196 Q N 1.863 121.734 119.800 0.119 0.000 2.337 196 Q HA 0.446 4.835 4.340 0.081 0.000 0.270 196 Q C -0.887 175.194 176.000 0.135 0.000 1.043 196 Q CA -0.585 55.268 55.803 0.083 0.000 0.794 196 Q CB 1.956 30.658 28.738 -0.060 0.000 1.281 196 Q HN 1.176 nan 8.270 nan 0.000 0.446 197 C N 5.463 124.785 119.300 0.037 0.000 2.633 197 C HA 0.109 4.618 4.460 0.081 0.000 0.415 197 C C 1.781 176.651 174.990 -0.201 0.000 1.393 197 C CA -0.225 58.652 59.018 -0.235 0.000 1.700 197 C CB -1.243 26.258 27.740 -0.398 0.000 2.541 197 C HN 0.992 nan 8.230 nan 0.000 0.603 198 F N 4.256 124.054 119.950 -0.253 0.000 2.333 198 F HA 0.016 4.593 4.527 0.082 0.000 0.300 198 F C 2.005 177.741 175.800 -0.106 0.000 1.083 198 F CA 1.662 59.565 58.000 -0.162 0.000 1.395 198 F CB -0.558 38.361 39.000 -0.135 0.000 1.056 198 F HN 0.569 nan 8.300 nan 0.000 0.529 199 S N 0.096 115.133 115.700 -1.104 0.000 2.433 199 S HA -0.093 4.426 4.470 0.081 0.000 0.216 199 S C 2.098 176.483 174.600 -0.358 0.000 1.031 199 S CA 0.597 58.293 58.200 -0.840 0.000 0.931 199 S CB -0.892 61.718 63.200 -0.983 0.000 0.875 199 S HN 0.645 nan 8.310 nan 0.000 0.553 200 C N 1.017 120.146 119.300 -0.286 0.000 2.618 200 C HA 0.613 5.122 4.460 0.081 0.000 0.264 200 C C 2.010 176.861 174.990 -0.233 0.000 1.334 200 C CA 0.139 59.047 59.018 -0.182 0.000 1.731 200 C CB -1.014 26.673 27.740 -0.089 0.000 1.852 200 C HN 0.948 nan 8.230 nan 0.000 0.566 201 G N 0.575 109.220 108.800 -0.258 0.000 2.175 201 G HA2 -0.044 3.965 3.960 0.081 0.000 0.265 201 G HA3 -0.044 3.965 3.960 0.081 0.000 0.265 201 G C 0.544 175.232 174.900 -0.353 0.000 0.979 201 G CA 0.431 45.390 45.100 -0.235 0.000 0.663 201 G HN 1.336 nan 8.290 nan 0.000 0.533 202 G N -0.838 107.552 108.800 -0.683 0.000 2.353 202 G HA2 0.384 4.393 3.960 0.081 0.000 0.239 202 G HA3 0.384 4.393 3.960 0.081 0.000 0.239 202 G C 0.348 174.900 174.900 -0.580 0.000 1.295 202 G CA 0.776 45.062 45.100 -1.356 0.000 0.884 202 G HN 0.883 nan 8.290 nan 0.000 0.537 203 C N 2.280 121.455 119.300 -0.207 0.000 2.417 203 C HA 0.719 5.228 4.460 0.081 0.000 0.324 203 C C 0.105 175.109 174.990 0.024 0.000 1.240 203 C CA -0.663 58.344 59.018 -0.018 0.000 1.632 203 C CB 0.528 28.240 27.740 -0.048 0.000 2.241 203 C HN 0.620 nan 8.230 nan 0.000 0.499 204 L N 2.414 123.621 121.223 -0.025 0.000 2.408 204 L HA 0.838 5.227 4.340 0.081 0.000 0.268 204 L C 0.405 177.219 176.870 -0.093 0.000 0.986 204 L CA 0.038 54.733 54.840 -0.242 0.000 0.820 204 L CB 1.976 43.790 42.059 -0.408 0.000 1.303 204 L HN 0.907 nan 8.230 nan 0.000 0.411 205 G N -0.096 108.547 108.800 -0.260 0.000 3.022 205 G HA2 0.337 4.346 3.960 0.081 0.000 0.284 205 G HA3 0.337 4.346 3.960 0.081 0.000 0.284 205 G C -0.542 174.218 174.900 -0.233 0.000 1.375 205 G CA -0.625 44.436 45.100 -0.065 0.000 0.902 205 G HN 0.538 nan 8.290 nan 0.000 0.538 206 N N -0.591 118.097 118.700 -0.020 0.000 2.705 206 N HA -0.127 4.662 4.740 0.081 0.000 0.255 206 N C -0.736 174.732 175.510 -0.069 0.000 1.008 206 N CA 0.629 53.663 53.050 -0.028 0.000 0.742 206 N CB -0.748 37.693 38.487 -0.076 0.000 0.906 206 N HN 0.483 nan 8.380 nan 0.000 0.541 207 W N 0.943 122.271 121.300 0.046 0.000 2.210 207 W HA 0.190 4.891 4.660 0.069 0.000 0.330 207 W C 1.219 177.769 176.519 0.052 0.000 1.334 207 W CA 0.092 57.476 57.345 0.064 0.000 1.227 207 W CB 0.524 30.055 29.460 0.118 0.000 1.178 207 W HN 0.051 nan 8.180 nan 0.000 0.560 208 E N 1.007 121.356 120.200 0.247 0.000 2.277 208 E HA 0.097 4.496 4.350 0.081 0.000 0.266 208 E C -0.775 175.933 176.600 0.180 0.000 0.901 208 E CA -1.197 55.301 56.400 0.163 0.000 0.782 208 E CB 1.538 31.291 29.700 0.089 0.000 1.228 208 E HN 0.424 nan 8.360 nan 0.000 0.424 209 E N 0.547 120.825 120.200 0.130 0.000 2.652 209 E HA -0.058 4.341 4.350 0.081 0.000 0.255 209 E C 0.553 177.222 176.600 0.115 0.000 0.952 209 E CA 1.195 57.663 56.400 0.113 0.000 0.947 209 E CB -0.042 29.707 29.700 0.081 0.000 0.912 209 E HN 0.744 nan 8.360 nan 0.000 0.489 210 G N 3.905 112.779 108.800 0.124 0.000 2.195 210 G HA2 -0.226 3.783 3.960 0.081 0.000 0.246 210 G HA3 -0.226 3.783 3.960 0.081 0.000 0.246 210 G C -0.265 174.728 174.900 0.155 0.000 0.984 210 G CA 0.090 45.261 45.100 0.118 0.000 0.633 210 G HN 0.671 nan 8.290 nan 0.000 0.525 211 D N 1.224 121.752 120.400 0.215 0.000 2.424 211 D HA 0.423 5.111 4.640 0.081 0.000 0.244 211 D C -0.180 176.310 176.300 0.317 0.000 1.134 211 D CA 0.220 54.393 54.000 0.288 0.000 0.881 211 D CB 1.151 42.216 40.800 0.441 0.000 1.191 211 D HN 0.206 nan 8.370 nan 0.000 0.445 212 D N 2.530 123.118 120.400 0.313 0.000 2.427 212 D HA 0.202 4.891 4.640 0.081 0.000 0.226 212 D C -1.944 174.620 176.300 0.440 0.000 1.076 212 D CA -2.301 51.895 54.000 0.326 0.000 0.849 212 D CB 1.707 42.671 40.800 0.273 0.000 1.052 212 D HN -0.087 nan 8.370 nan 0.000 0.515 213 P HA -0.110 nan 4.420 nan 0.000 0.217 213 P C 0.946 178.582 177.300 0.561 0.000 1.151 213 P CA 1.240 64.634 63.100 0.490 0.000 0.849 213 P CB 0.106 31.884 31.700 0.129 0.000 0.787 214 W N -0.034 121.519 121.300 0.421 0.000 2.418 214 W HA 0.016 4.692 4.660 0.028 0.000 0.292 214 W C 2.353 179.072 176.519 0.332 0.000 1.213 214 W CA 0.829 58.399 57.345 0.375 0.000 1.283 214 W CB -0.505 29.088 29.460 0.222 0.000 1.119 214 W HN -0.121 nan 8.180 nan 0.000 0.542 215 K N 0.135 120.838 120.400 0.506 0.000 2.057 215 K HA -0.139 4.230 4.320 0.081 0.000 0.206 215 K C 1.784 178.568 176.600 0.307 0.000 1.050 215 K CA 1.149 57.632 56.287 0.327 0.000 0.935 215 K CB -0.237 32.403 32.500 0.233 0.000 0.715 215 K HN 0.035 nan 8.250 nan 0.000 0.439 216 E N 0.348 120.772 120.200 0.374 0.000 2.077 216 E HA -0.216 4.183 4.350 0.081 0.000 0.193 216 E C 1.960 178.846 176.600 0.476 0.000 0.989 216 E CA 1.282 57.901 56.400 0.366 0.000 0.800 216 E CB -0.402 29.487 29.700 0.315 0.000 0.746 216 E HN 0.493 nan 8.360 nan 0.000 0.452 217 H N 0.139 119.527 119.070 0.530 0.000 2.319 217 H HA -0.123 4.481 4.556 0.079 0.000 0.299 217 H C 1.993 177.550 175.328 0.381 0.000 1.092 217 H CA 1.502 57.908 56.048 0.598 0.000 1.302 217 H CB 0.195 30.274 29.762 0.529 0.000 1.373 217 H HN 0.200 nan 8.280 nan 0.000 0.497 218 A N 0.775 123.857 122.820 0.437 0.000 1.930 218 A HA -0.149 4.219 4.320 0.081 0.000 0.217 218 A C 2.236 179.904 177.584 0.140 0.000 1.175 218 A CA 1.523 53.709 52.037 0.249 0.000 0.627 218 A CB -0.429 18.689 19.000 0.196 0.000 0.815 218 A HN 0.483 nan 8.150 nan 0.000 0.443 219 K N -1.503 118.939 120.400 0.071 0.000 2.025 219 K HA -0.183 4.186 4.320 0.081 0.000 0.207 219 K C 1.850 178.308 176.600 -0.237 0.000 1.049 219 K CA 1.600 57.808 56.287 -0.131 0.000 0.933 219 K CB -0.326 32.024 32.500 -0.251 0.000 0.714 219 K HN 0.606 nan 8.250 nan 0.000 0.438 220 W N -0.327 120.793 121.300 -0.300 0.000 2.453 220 W HA 0.047 4.756 4.660 0.082 0.000 0.289 220 W C 0.325 176.517 176.519 -0.545 0.000 1.215 220 W CA -0.074 56.876 57.345 -0.659 0.000 1.297 220 W CB 0.310 28.942 29.460 -1.379 0.000 1.113 220 W HN -0.044 nan 8.180 nan 0.000 0.551 221 F N 0.408 120.598 119.950 0.400 0.000 2.597 221 F HA 0.315 4.894 4.527 0.087 0.000 0.336 221 F C -1.678 174.257 175.800 0.224 0.000 1.432 221 F CA -3.126 55.060 58.000 0.311 0.000 1.120 221 F CB -0.419 38.802 39.000 0.370 0.000 1.253 221 F HN -0.246 nan 8.300 nan 0.000 0.546 222 P HA -0.157 nan 4.420 nan 0.000 0.222 222 P C 0.744 178.131 177.300 0.145 0.000 1.147 222 P CA 1.264 64.467 63.100 0.171 0.000 0.790 222 P CB 0.301 32.062 31.700 0.102 0.000 0.780 223 K N -0.858 119.638 120.400 0.160 0.000 2.444 223 K HA 0.064 4.433 4.320 0.081 0.000 0.193 223 K C 0.733 177.394 176.600 0.101 0.000 1.024 223 K CA -0.283 56.069 56.287 0.110 0.000 1.077 223 K CB -0.502 32.055 32.500 0.095 0.000 0.833 223 K HN 0.120 nan 8.250 nan 0.000 0.517 224 C N 2.621 122.005 119.300 0.141 0.000 2.523 224 C HA -0.029 4.479 4.460 0.081 0.000 0.406 224 C C 1.971 176.993 174.990 0.052 0.000 1.449 224 C CA 0.068 59.149 59.018 0.106 0.000 1.588 224 C CB -0.356 27.484 27.740 0.166 0.000 2.514 224 C HN 0.610 nan 8.230 nan 0.000 0.606 225 E N 3.212 123.431 120.200 0.031 0.000 2.106 225 E HA -0.180 4.219 4.350 0.081 0.000 0.192 225 E C 1.555 178.184 176.600 0.048 0.000 0.984 225 E CA 1.367 57.784 56.400 0.027 0.000 0.806 225 E CB -0.157 29.554 29.700 0.019 0.000 0.750 225 E HN 0.921 nan 8.360 nan 0.000 0.458 226 F N 1.429 121.313 119.950 -0.110 0.000 2.095 226 F HA -0.214 4.361 4.527 0.079 0.000 0.298 226 F C 1.852 177.645 175.800 -0.013 0.000 1.104 226 F CA 1.461 59.423 58.000 -0.064 0.000 1.232 226 F CB -0.293 38.596 39.000 -0.186 0.000 0.987 226 F HN -0.015 nan 8.300 nan 0.000 0.475 227 L N 0.029 121.141 121.223 -0.186 0.000 2.046 227 L HA -0.224 4.165 4.340 0.081 0.000 0.208 227 L C 2.747 179.523 176.870 -0.155 0.000 1.077 227 L CA 1.816 56.516 54.840 -0.232 0.000 0.747 227 L CB -0.780 41.215 42.059 -0.108 0.000 0.896 227 L HN 0.151 nan 8.230 nan 0.000 0.432 228 R N 0.305 120.758 120.500 -0.079 0.000 2.096 228 R HA -0.179 4.210 4.340 0.081 0.000 0.235 228 R C 2.647 178.905 176.300 -0.071 0.000 1.127 228 R CA 1.733 57.802 56.100 -0.051 0.000 0.968 228 R CB -0.134 30.158 30.300 -0.014 0.000 0.861 228 R HN 0.461 nan 8.270 nan 0.000 0.440 229 S N 0.316 115.965 115.700 -0.085 0.000 2.382 229 S HA -0.100 4.418 4.470 0.081 0.000 0.228 229 S C 1.696 176.223 174.600 -0.122 0.000 1.027 229 S CA 0.829 58.986 58.200 -0.072 0.000 0.991 229 S CB -0.099 63.089 63.200 -0.020 0.000 0.823 229 S HN 0.229 nan 8.310 nan 0.000 0.469 230 K N 1.396 121.658 120.400 -0.229 0.000 2.211 230 K HA 0.103 4.472 4.320 0.081 0.000 0.203 230 K C 1.925 178.432 176.600 -0.155 0.000 1.050 230 K CA 0.909 57.059 56.287 -0.229 0.000 0.945 230 K CB -0.209 32.087 32.500 -0.340 0.000 0.732 230 K HN 0.523 nan 8.250 nan 0.000 0.451 231 K N 0.676 121.004 120.400 -0.120 0.000 2.365 231 K HA 0.035 4.404 4.320 0.081 0.000 0.197 231 K C 0.885 177.449 176.600 -0.059 0.000 1.042 231 K CA -0.099 56.139 56.287 -0.082 0.000 0.987 231 K CB 0.235 32.700 32.500 -0.059 0.000 0.779 231 K HN -0.097 nan 8.250 nan 0.000 0.484 232 S N 1.106 116.773 115.700 -0.055 0.000 2.549 232 S HA -0.009 4.509 4.470 0.081 0.000 0.286 232 S C 0.890 175.470 174.600 -0.033 0.000 1.314 232 S CA -0.355 57.823 58.200 -0.036 0.000 1.062 232 S CB 0.545 63.729 63.200 -0.028 0.000 0.865 232 S HN 0.340 nan 8.310 nan 0.000 0.498 233 S N 3.321 119.008 115.700 -0.023 0.000 2.593 233 S HA 0.267 4.786 4.470 0.081 0.000 0.236 233 S C 0.974 175.567 174.600 -0.011 0.000 0.991 233 S CA -0.556 57.633 58.200 -0.018 0.000 0.963 233 S CB 0.154 63.345 63.200 -0.015 0.000 0.865 233 S HN 0.690 nan 8.310 nan 0.000 0.488 234 E N 2.523 122.717 120.200 -0.010 0.000 2.106 234 E HA -0.066 4.332 4.350 0.081 0.000 0.192 234 E C 1.104 177.701 176.600 -0.004 0.000 0.984 234 E CA 1.150 57.547 56.400 -0.006 0.000 0.806 234 E CB -0.096 29.602 29.700 -0.003 0.000 0.750 234 E HN 0.775 nan 8.360 nan 0.000 0.458 235 E N 0.457 120.655 120.200 -0.003 0.000 2.476 235 E HA 0.138 4.536 4.350 0.081 0.000 0.196 235 E C 0.645 177.247 176.600 0.002 0.000 1.029 235 E CA -0.223 56.178 56.400 0.001 0.000 0.896 235 E CB 0.253 29.956 29.700 0.007 0.000 1.012 235 E HN 0.263 nan 8.360 nan 0.000 0.475 236 I N -1.645 118.925 120.570 0.000 0.000 2.437 236 I HA 0.345 4.564 4.170 0.081 0.000 0.298 236 I C -0.043 176.081 176.117 0.012 0.000 0.984 236 I CA -0.740 60.565 61.300 0.007 0.000 1.214 236 I CB 1.686 39.688 38.000 0.003 0.000 1.365 236 I HN -0.320 nan 8.210 nan 0.000 0.469 237 T N 4.728 119.299 114.554 0.029 0.000 2.888 237 T HA 0.137 4.536 4.350 0.081 0.000 0.301 237 T C -0.170 174.568 174.700 0.064 0.000 1.001 237 T CA 0.128 62.244 62.100 0.026 0.000 1.147 237 T CB 0.557 69.456 68.868 0.050 0.000 0.931 237 T HN 0.668 nan 8.240 nan 0.000 0.541 238 Q N 2.551 122.351 119.800 -0.001 0.000 2.322 238 Q HA 0.383 4.772 4.340 0.081 0.000 0.265 238 Q C -1.909 174.074 176.000 -0.029 0.000 0.985 238 Q CA -0.591 55.234 55.803 0.038 0.000 0.849 238 Q CB 0.646 29.386 28.738 0.002 0.000 1.274 238 Q HN 0.603 nan 8.270 nan 0.000 0.449 239 Y N 3.767 124.053 120.300 -0.023 0.000 2.326 239 Y HA 0.475 5.073 4.550 0.080 0.000 0.337 239 Y C -0.263 175.620 175.900 -0.028 0.000 1.023 239 Y CA -0.621 57.463 58.100 -0.027 0.000 1.143 239 Y CB 0.994 39.437 38.460 -0.029 0.000 1.183 239 Y HN 0.537 nan 8.280 nan 0.000 0.485 240 I N 3.357 123.954 120.570 0.046 0.000 2.377 240 I HA 0.263 4.481 4.170 0.081 0.000 0.293 240 I C -0.382 175.738 176.117 0.004 0.000 0.987 240 I CA -1.071 60.241 61.300 0.019 0.000 1.185 240 I CB 1.581 39.573 38.000 -0.013 0.000 1.341 240 I HN 0.452 nan 8.210 nan 0.000 0.455 241 Q N 4.567 124.364 119.800 -0.006 0.000 2.259 241 Q HA 0.492 4.881 4.340 0.081 0.000 0.249 241 Q C -0.773 175.175 176.000 -0.085 0.000 0.914 241 Q CA -0.005 55.756 55.803 -0.070 0.000 0.904 241 Q CB 1.558 30.259 28.738 -0.062 0.000 1.213 241 Q HN 0.635 nan 8.270 nan 0.000 0.428 242 S N 3.485 119.083 115.700 -0.170 0.000 2.614 242 S HA 0.445 4.964 4.470 0.081 0.000 0.288 242 S C -1.212 173.260 174.600 -0.214 0.000 1.137 242 S CA -0.479 57.652 58.200 -0.116 0.000 0.992 242 S CB 0.423 63.593 63.200 -0.050 0.000 1.026 242 S HN 0.720 nan 8.310 nan 0.000 0.486 243 Y N 2.180 122.484 120.300 0.005 0.000 2.555 243 Y HA 0.367 4.965 4.550 0.080 0.000 0.259 243 Y C 0.979 176.880 175.900 0.003 0.000 1.179 243 Y CA -0.492 57.611 58.100 0.004 0.000 1.230 243 Y CB 0.484 38.946 38.460 0.003 0.000 1.146 243 Y HN 0.503 nan 8.280 nan 0.000 0.526 244 K N 0.000 120.469 120.400 0.114 0.000 2.780 244 K HA 0.000 4.369 4.320 0.081 0.000 0.191 244 K CA 0.000 56.331 56.287 0.074 0.000 0.838 244 K CB 0.000 32.525 32.500 0.041 0.000 1.064 244 K HN 0.000 nan 8.250 nan 0.000 0.543