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 3ds0_1_A DATA FIRST_RESID 147 DATA SEQUENCE PTSILDIRQG PKEPFRDYVD RFYKTLRAEQ ASQEVKAWMT ETLLVQNANP DATA SEQUENCE DCKTILKALG PGATLEEMMT ACQGVGGPGH KA 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 0.216 147 P C 0.000 177.282 177.300 -0.030 0.000 1.155 147 P CA 0.000 63.084 63.100 -0.027 0.000 0.800 147 P CB 0.000 31.686 31.700 -0.024 0.000 0.726 148 T N 0.342 114.873 114.554 -0.039 0.000 2.847 148 T HA 0.604 4.947 4.350 -0.011 0.000 0.279 148 T C 0.073 174.741 174.700 -0.053 0.000 0.984 148 T CA -0.374 61.700 62.100 -0.043 0.000 0.988 148 T CB 1.296 70.135 68.868 -0.048 0.000 1.040 148 T HN 0.513 nan 8.240 nan 0.000 0.528 149 S N -0.387 115.280 115.700 -0.055 0.000 2.526 149 S HA 0.367 4.831 4.470 -0.011 0.000 0.293 149 S C 0.939 175.482 174.600 -0.096 0.000 1.092 149 S CA -0.769 57.391 58.200 -0.066 0.000 0.980 149 S CB 0.928 64.104 63.200 -0.039 0.000 1.048 149 S HN 0.577 nan 8.310 nan 0.000 0.483 150 I N 4.700 125.182 120.570 -0.145 0.000 2.399 150 I HA -0.100 4.063 4.170 -0.011 0.000 0.254 150 I C 1.658 177.700 176.117 -0.124 0.000 1.146 150 I CA 1.557 62.718 61.300 -0.232 0.000 1.412 150 I CB -0.307 37.489 38.000 -0.341 0.000 1.076 150 I HN 0.798 nan 8.210 nan 0.000 0.432 151 L N -0.201 120.985 121.223 -0.062 0.000 2.362 151 L HA -0.146 4.187 4.340 -0.011 0.000 0.219 151 L C 1.435 178.313 176.870 0.014 0.000 1.134 151 L CA 0.809 55.643 54.840 -0.011 0.000 0.807 151 L CB -0.771 41.285 42.059 -0.006 0.000 0.927 151 L HN 0.225 nan 8.230 nan 0.000 0.447 152 D N -0.077 120.322 120.400 -0.001 0.000 2.349 152 D HA 0.078 4.712 4.640 -0.011 0.000 0.215 152 D C 0.738 177.065 176.300 0.045 0.000 1.016 152 D CA 0.473 54.481 54.000 0.014 0.000 0.870 152 D CB 0.475 41.273 40.800 -0.003 0.000 0.917 152 D HN 0.121 nan 8.370 nan 0.000 0.524 153 I N 2.086 122.698 120.570 0.071 0.000 2.301 153 I HA 0.224 4.387 4.170 -0.011 0.000 0.292 153 I C 0.443 176.736 176.117 0.294 0.000 1.046 153 I CA -0.068 61.329 61.300 0.161 0.000 1.282 153 I CB 0.211 38.290 38.000 0.133 0.000 1.409 153 I HN -0.328 nan 8.210 nan 0.000 0.484 154 R N 4.096 124.725 120.500 0.215 0.000 2.686 154 R HA 0.358 4.692 4.340 -0.011 0.000 0.283 154 R C -0.384 175.874 176.300 -0.070 0.000 0.978 154 R CA -0.921 55.234 56.100 0.092 0.000 0.897 154 R CB 2.542 32.852 30.300 0.016 0.000 1.192 154 R HN 0.528 nan 8.270 nan 0.000 0.457 155 Q N 0.959 120.432 119.800 -0.545 0.000 2.311 155 Q HA 0.139 4.472 4.340 -0.011 0.000 0.272 155 Q C 0.093 175.972 176.000 -0.202 0.000 1.012 155 Q CA -0.009 55.458 55.803 -0.560 0.000 0.891 155 Q CB 0.911 29.118 28.738 -0.885 0.000 1.201 155 Q HN 0.821 nan 8.270 nan 0.000 0.391 156 G N 4.034 112.784 108.800 -0.085 0.000 2.614 156 G HA2 0.084 4.038 3.960 -0.011 0.000 0.239 156 G HA3 0.084 4.038 3.960 -0.011 0.000 0.239 156 G C -1.585 173.285 174.900 -0.049 0.000 1.240 156 G CA -0.963 44.112 45.100 -0.042 0.000 0.842 156 G HN 0.659 nan 8.290 nan 0.000 0.584 157 P HA -0.074 nan 4.420 nan 0.000 0.218 157 P C 0.812 178.098 177.300 -0.023 0.000 1.148 157 P CA 1.449 64.530 63.100 -0.031 0.000 0.822 157 P CB 0.297 31.984 31.700 -0.021 0.000 0.784 158 K N -0.795 119.596 120.400 -0.015 0.000 2.469 158 K HA 0.138 4.452 4.320 -0.011 0.000 0.204 158 K C 0.535 177.136 176.600 0.002 0.000 1.047 158 K CA -0.241 56.042 56.287 -0.008 0.000 1.072 158 K CB 0.700 33.196 32.500 -0.007 0.000 0.863 158 K HN 0.141 nan 8.250 nan 0.000 0.530 159 E N 2.914 123.117 120.200 0.005 0.000 2.344 159 E HA 0.079 4.422 4.350 -0.011 0.000 0.270 159 E C -2.442 174.191 176.600 0.054 0.000 1.021 159 E CA -2.188 54.227 56.400 0.025 0.000 0.887 159 E CB 0.610 30.327 29.700 0.028 0.000 0.997 159 E HN -0.146 nan 8.360 nan 0.000 0.429 160 P HA -0.075 nan 4.420 nan 0.000 0.265 160 P C -0.148 177.247 177.300 0.159 0.000 1.193 160 P CA 0.133 63.288 63.100 0.091 0.000 0.765 160 P CB 0.286 32.019 31.700 0.055 0.000 0.823 161 F N 5.060 125.042 119.950 0.053 0.000 2.120 161 F HA -0.259 4.259 4.527 -0.016 0.000 0.300 161 F C 2.120 177.987 175.800 0.113 0.000 1.095 161 F CA 1.729 59.795 58.000 0.111 0.000 1.249 161 F CB -0.252 38.788 39.000 0.068 0.000 0.995 161 F HN 0.253 nan 8.300 nan 0.000 0.480 162 R N -0.004 120.537 120.500 0.068 0.000 2.127 162 R HA -0.163 4.171 4.340 -0.011 0.000 0.238 162 R C 1.612 177.864 176.300 -0.081 0.000 1.134 162 R CA 2.019 58.093 56.100 -0.045 0.000 0.975 162 R CB -1.340 28.975 30.300 0.025 0.000 0.865 162 R HN 0.178 nan 8.270 nan 0.000 0.447 163 D N -0.317 120.074 120.400 -0.014 0.000 2.123 163 D HA -0.133 4.501 4.640 -0.011 0.000 0.200 163 D C 1.606 177.914 176.300 0.014 0.000 0.976 163 D CA 1.051 55.055 54.000 0.006 0.000 0.831 163 D CB -0.376 40.448 40.800 0.040 0.000 0.974 163 D HN 0.310 nan 8.370 nan 0.000 0.469 164 Y N 1.510 121.733 120.300 -0.128 0.000 2.200 164 Y HA -0.178 4.374 4.550 0.002 0.000 0.290 164 Y C 2.006 177.811 175.900 -0.159 0.000 1.137 164 Y CA 1.013 59.039 58.100 -0.124 0.000 1.163 164 Y CB -0.533 37.845 38.460 -0.137 0.000 0.988 164 Y HN -0.194 nan 8.280 nan 0.000 0.518 165 V N 0.999 120.546 119.914 -0.612 0.000 2.343 165 V HA -0.295 3.818 4.120 -0.011 0.000 0.247 165 V C 2.382 178.336 176.094 -0.233 0.000 1.051 165 V CA 2.270 64.192 62.300 -0.630 0.000 1.036 165 V CB -0.770 30.671 31.823 -0.638 0.000 0.654 165 V HN 0.480 nan 8.190 nan 0.000 0.451 166 D N 0.048 120.366 120.400 -0.137 0.000 2.117 166 D HA -0.182 4.451 4.640 -0.011 0.000 0.197 166 D C 2.417 178.746 176.300 0.050 0.000 0.987 166 D CA 1.382 55.385 54.000 0.005 0.000 0.829 166 D CB 0.011 40.810 40.800 -0.003 0.000 0.961 166 D HN 0.398 nan 8.370 nan 0.000 0.460 167 R N -0.654 119.846 120.500 0.001 0.000 2.092 167 R HA -0.119 4.215 4.340 -0.011 0.000 0.231 167 R C 2.451 178.746 176.300 -0.009 0.000 1.119 167 R CA 0.759 56.865 56.100 0.010 0.000 0.970 167 R CB -0.573 29.755 30.300 0.047 0.000 0.864 167 R HN 0.244 nan 8.270 nan 0.000 0.440 168 F N 0.714 120.534 119.950 -0.217 0.000 2.102 168 F HA -0.307 4.212 4.527 -0.012 0.000 0.298 168 F C 2.359 178.094 175.800 -0.108 0.000 1.105 168 F CA 1.576 59.437 58.000 -0.231 0.000 1.239 168 F CB -0.422 38.286 39.000 -0.486 0.000 0.991 168 F HN -0.019 nan 8.300 nan 0.000 0.474 169 Y N 1.417 121.739 120.300 0.036 0.000 2.128 169 Y HA -0.226 4.317 4.550 -0.012 0.000 0.284 169 Y C 2.289 178.138 175.900 -0.085 0.000 1.154 169 Y CA 2.170 60.266 58.100 -0.008 0.000 1.149 169 Y CB -0.735 37.722 38.460 -0.005 0.000 0.976 169 Y HN 0.018 nan 8.280 nan 0.000 0.505 170 K N -0.810 119.458 120.400 -0.219 0.000 2.063 170 K HA -0.142 4.171 4.320 -0.011 0.000 0.208 170 K C 2.017 178.444 176.600 -0.288 0.000 1.048 170 K CA 1.995 58.092 56.287 -0.316 0.000 0.928 170 K CB -0.357 32.065 32.500 -0.130 0.000 0.713 170 K HN 0.293 nan 8.250 nan 0.000 0.442 171 T N 1.559 115.966 114.554 -0.246 0.000 2.857 171 T HA -0.085 4.259 4.350 -0.011 0.000 0.266 171 T C 1.635 176.156 174.700 -0.297 0.000 1.048 171 T CA 0.730 62.683 62.100 -0.245 0.000 1.139 171 T CB -0.120 68.608 68.868 -0.233 0.000 0.874 171 T HN 0.048 nan 8.240 nan 0.000 0.455 172 L N 1.481 122.470 121.223 -0.390 0.000 2.141 172 L HA 0.063 4.397 4.340 -0.011 0.000 0.209 172 L C 2.373 179.096 176.870 -0.245 0.000 1.094 172 L CA 1.542 56.174 54.840 -0.346 0.000 0.763 172 L CB -0.527 41.309 42.059 -0.371 0.000 0.908 172 L HN 0.064 nan 8.230 nan 0.000 0.437 173 R N -0.685 119.625 120.500 -0.317 0.000 2.105 173 R HA -0.106 4.227 4.340 -0.011 0.000 0.239 173 R C 1.982 178.174 176.300 -0.181 0.000 1.135 173 R CA 1.326 57.260 56.100 -0.276 0.000 0.967 173 R CB -0.485 29.566 30.300 -0.415 0.000 0.861 173 R HN 0.501 nan 8.270 nan 0.000 0.442 174 A N 0.800 123.512 122.820 -0.179 0.000 2.132 174 A HA -0.037 4.276 4.320 -0.011 0.000 0.213 174 A C 0.715 178.237 177.584 -0.103 0.000 1.154 174 A CA -0.108 51.853 52.037 -0.127 0.000 0.753 174 A CB 0.044 18.971 19.000 -0.122 0.000 0.826 174 A HN 0.152 nan 8.150 nan 0.000 0.469 175 E N 1.103 121.233 120.200 -0.118 0.000 2.414 175 E HA 0.074 4.417 4.350 -0.011 0.000 0.263 175 E C -0.262 176.303 176.600 -0.058 0.000 1.000 175 E CA 0.290 56.635 56.400 -0.092 0.000 0.914 175 E CB 0.191 29.824 29.700 -0.113 0.000 0.948 175 E HN 0.453 nan 8.360 nan 0.000 0.444 176 Q N 2.364 122.141 119.800 -0.039 0.000 2.490 176 Q HA 0.495 4.828 4.340 -0.011 0.000 0.226 176 Q C -0.988 175.008 176.000 -0.005 0.000 1.132 176 Q CA -0.349 55.441 55.803 -0.022 0.000 0.928 176 Q CB 0.857 29.585 28.738 -0.018 0.000 1.299 176 Q HN 0.498 nan 8.270 nan 0.000 0.528 177 A N 1.247 124.068 122.820 0.001 0.000 2.609 177 A HA 0.612 4.925 4.320 -0.011 0.000 0.291 177 A C -0.317 177.283 177.584 0.027 0.000 1.096 177 A CA -0.796 51.256 52.037 0.024 0.000 0.684 177 A CB 1.181 20.207 19.000 0.044 0.000 1.282 177 A HN 0.564 nan 8.150 nan 0.000 0.412 178 S N 0.446 116.169 115.700 0.038 0.000 2.584 178 S HA 0.163 4.626 4.470 -0.011 0.000 0.270 178 S C 0.590 175.219 174.600 0.048 0.000 1.346 178 S CA 0.042 58.263 58.200 0.035 0.000 1.018 178 S CB 0.617 63.836 63.200 0.032 0.000 0.899 178 S HN 0.617 nan 8.310 nan 0.000 0.542 179 Q N 1.020 120.845 119.800 0.041 0.000 2.124 179 Q HA -0.156 4.177 4.340 -0.011 0.000 0.202 179 Q C 2.030 178.074 176.000 0.072 0.000 0.977 179 Q CA 1.927 57.761 55.803 0.051 0.000 0.850 179 Q CB -0.584 28.178 28.738 0.040 0.000 0.901 179 Q HN 0.997 nan 8.270 nan 0.000 0.429 180 E N 0.123 120.363 120.200 0.067 0.000 2.077 180 E HA -0.127 4.216 4.350 -0.011 0.000 0.193 180 E C 1.954 178.638 176.600 0.139 0.000 0.989 180 E CA 0.988 57.436 56.400 0.080 0.000 0.800 180 E CB 0.270 29.996 29.700 0.043 0.000 0.746 180 E HN 0.105 nan 8.360 nan 0.000 0.452 181 V N 1.426 121.427 119.914 0.145 0.000 2.427 181 V HA -0.220 3.893 4.120 -0.011 0.000 0.248 181 V C 2.203 178.457 176.094 0.267 0.000 1.051 181 V CA 1.799 64.255 62.300 0.260 0.000 1.048 181 V CB -0.358 31.592 31.823 0.212 0.000 0.666 181 V HN 0.231 nan 8.190 nan 0.000 0.456 182 K N 0.366 120.858 120.400 0.153 0.000 2.097 182 K HA -0.133 4.180 4.320 -0.011 0.000 0.206 182 K C 2.298 178.984 176.600 0.143 0.000 1.049 182 K CA 1.416 57.771 56.287 0.114 0.000 0.933 182 K CB -0.383 32.156 32.500 0.066 0.000 0.717 182 K HN 0.482 nan 8.250 nan 0.000 0.442 183 A N 1.078 123.993 122.820 0.159 0.000 1.877 183 A HA -0.199 4.114 4.320 -0.011 0.000 0.216 183 A C 1.945 179.654 177.584 0.208 0.000 1.186 183 A CA 1.396 53.529 52.037 0.160 0.000 0.620 183 A CB -0.919 18.165 19.000 0.140 0.000 0.822 183 A HN 0.613 nan 8.150 nan 0.000 0.443 184 W N 0.414 121.750 121.300 0.060 0.000 2.358 184 W HA -0.170 4.485 4.660 -0.007 0.000 0.303 184 W C 2.075 178.647 176.519 0.088 0.000 1.208 184 W CA 1.989 59.370 57.345 0.061 0.000 1.274 184 W CB -0.389 29.098 29.460 0.046 0.000 1.138 184 W HN 0.308 nan 8.180 nan 0.000 0.515 185 M N -0.125 119.417 119.600 -0.098 0.000 2.108 185 M HA -0.219 4.254 4.480 -0.011 0.000 0.261 185 M C 1.903 178.220 176.300 0.029 0.000 1.066 185 M CA 2.406 57.576 55.300 -0.217 0.000 1.107 185 M CB -0.925 31.641 32.600 -0.057 0.000 1.356 185 M HN -0.129 nan 8.290 nan 0.000 0.406 186 T N -0.093 114.539 114.554 0.129 0.000 2.777 186 T HA -0.119 4.225 4.350 -0.011 0.000 0.266 186 T C 1.547 176.235 174.700 -0.020 0.000 1.040 186 T CA 1.311 63.495 62.100 0.141 0.000 1.141 186 T CB -0.250 68.715 68.868 0.162 0.000 0.868 186 T HN 0.452 nan 8.240 nan 0.000 0.444 187 E N 0.582 120.780 120.200 -0.005 0.000 2.204 187 E HA -0.095 4.248 4.350 -0.011 0.000 0.195 187 E C 2.370 178.937 176.600 -0.054 0.000 0.990 187 E CA 1.557 57.955 56.400 -0.004 0.000 0.821 187 E CB 0.004 29.749 29.700 0.075 0.000 0.750 187 E HN 0.682 nan 8.360 nan 0.000 0.477 188 T N -2.164 112.298 114.554 -0.153 0.000 3.151 188 T HA 0.118 4.462 4.350 -0.011 0.000 0.239 188 T C 1.906 176.528 174.700 -0.131 0.000 0.979 188 T CA -0.283 61.715 62.100 -0.169 0.000 1.194 188 T CB -0.425 68.241 68.868 -0.336 0.000 0.982 188 T HN -0.019 nan 8.240 nan 0.000 0.428 189 L N 0.734 121.880 121.223 -0.129 0.000 2.141 189 L HA 0.133 4.466 4.340 -0.011 0.000 0.209 189 L C 2.573 179.437 176.870 -0.010 0.000 1.094 189 L CA 0.685 55.531 54.840 0.011 0.000 0.763 189 L CB -0.622 41.541 42.059 0.172 0.000 0.908 189 L HN 0.201 nan 8.230 nan 0.000 0.437 190 L N -0.408 120.634 121.223 -0.302 0.000 2.017 190 L HA -0.165 4.169 4.340 -0.011 0.000 0.208 190 L C 2.335 179.176 176.870 -0.047 0.000 1.073 190 L CA 1.727 56.215 54.840 -0.587 0.000 0.745 190 L CB -0.317 41.245 42.059 -0.829 0.000 0.894 190 L HN -0.083 nan 8.230 nan 0.000 0.432 191 V N -0.578 119.320 119.914 -0.026 0.000 2.379 191 V HA -0.272 3.842 4.120 -0.011 0.000 0.245 191 V C 2.515 178.630 176.094 0.036 0.000 1.044 191 V CA 1.787 64.111 62.300 0.041 0.000 1.036 191 V CB -0.605 31.220 31.823 0.002 0.000 0.664 191 V HN 0.645 nan 8.190 nan 0.000 0.453 192 Q N 0.315 120.125 119.800 0.017 0.000 2.170 192 Q HA -0.199 4.134 4.340 -0.011 0.000 0.203 192 Q C 1.521 177.538 176.000 0.029 0.000 0.976 192 Q CA 1.744 57.557 55.803 0.016 0.000 0.858 192 Q CB -0.010 28.731 28.738 0.005 0.000 0.907 192 Q HN 0.582 nan 8.270 nan 0.000 0.433 193 N N -0.193 118.552 118.700 0.075 0.000 2.230 193 N HA 0.198 4.932 4.740 -0.011 0.000 0.202 193 N C -0.668 174.776 175.510 -0.110 0.000 1.119 193 N CA 0.516 53.602 53.050 0.060 0.000 0.851 193 N CB 0.550 39.146 38.487 0.182 0.000 0.990 193 N HN 0.251 nan 8.380 nan 0.000 0.497 194 A N 1.366 124.131 122.820 -0.092 0.000 2.429 194 A HA 0.202 4.515 4.320 -0.011 0.000 0.242 194 A C 0.717 178.193 177.584 -0.180 0.000 1.088 194 A CA -0.442 51.457 52.037 -0.230 0.000 0.784 194 A CB 0.044 19.076 19.000 0.052 0.000 1.038 194 A HN 0.432 nan 8.150 nan 0.000 0.501 195 N N 0.663 119.255 118.700 -0.180 0.000 2.399 195 N HA 0.264 4.997 4.740 -0.011 0.000 0.250 195 N C -2.452 173.015 175.510 -0.072 0.000 1.272 195 N CA -1.532 51.450 53.050 -0.113 0.000 0.928 195 N CB -0.297 38.132 38.487 -0.098 0.000 1.158 195 N HN 0.163 nan 8.380 nan 0.000 0.463 196 P HA -0.131 nan 4.420 nan 0.000 0.216 196 P C 0.305 177.576 177.300 -0.048 0.000 1.150 196 P CA 1.382 64.455 63.100 -0.045 0.000 0.843 196 P CB 0.143 31.822 31.700 -0.035 0.000 0.787 197 D N -1.445 118.926 120.400 -0.048 0.000 2.123 197 D HA -0.094 4.540 4.640 -0.011 0.000 0.200 197 D C 1.988 178.245 176.300 -0.072 0.000 0.976 197 D CA 0.942 54.911 54.000 -0.051 0.000 0.831 197 D CB -0.867 39.909 40.800 -0.041 0.000 0.974 197 D HN 0.163 nan 8.370 nan 0.000 0.469 198 C N 0.775 120.026 119.300 -0.082 0.000 2.466 198 C HA -0.030 4.423 4.460 -0.011 0.000 0.278 198 C C 2.585 177.487 174.990 -0.146 0.000 1.288 198 C CA 0.105 59.038 59.018 -0.141 0.000 1.722 198 C CB -0.502 27.168 27.740 -0.117 0.000 2.017 198 C HN 0.330 nan 8.230 nan 0.000 0.488 199 K N 0.625 120.971 120.400 -0.089 0.000 2.074 199 K HA -0.192 4.122 4.320 -0.011 0.000 0.209 199 K C 1.905 178.463 176.600 -0.070 0.000 1.048 199 K CA 2.012 58.259 56.287 -0.067 0.000 0.926 199 K CB -0.277 32.197 32.500 -0.045 0.000 0.713 199 K HN 0.440 nan 8.250 nan 0.000 0.444 200 T N 1.205 115.720 114.554 -0.066 0.000 2.684 200 T HA -0.142 4.201 4.350 -0.011 0.000 0.267 200 T C 1.792 176.449 174.700 -0.071 0.000 1.036 200 T CA 1.680 63.745 62.100 -0.058 0.000 1.148 200 T CB -0.179 68.660 68.868 -0.049 0.000 0.863 200 T HN 0.188 nan 8.240 nan 0.000 0.436 201 I N 0.603 121.115 120.570 -0.096 0.000 2.179 201 I HA -0.140 4.024 4.170 -0.011 0.000 0.242 201 I C 2.229 178.271 176.117 -0.125 0.000 1.088 201 I CA 1.222 62.454 61.300 -0.113 0.000 1.357 201 I CB -0.384 37.529 38.000 -0.145 0.000 1.051 201 I HN 0.193 nan 8.210 nan 0.000 0.409 202 L N 0.293 121.422 121.223 -0.156 0.000 2.083 202 L HA -0.209 4.125 4.340 -0.011 0.000 0.209 202 L C 2.506 179.329 176.870 -0.080 0.000 1.083 202 L CA 1.438 56.193 54.840 -0.143 0.000 0.752 202 L CB -0.594 41.370 42.059 -0.157 0.000 0.899 202 L HN 0.155 nan 8.230 nan 0.000 0.433 203 K N 0.121 120.483 120.400 -0.063 0.000 2.057 203 K HA -0.123 4.190 4.320 -0.011 0.000 0.207 203 K C 2.289 178.867 176.600 -0.036 0.000 1.049 203 K CA 1.286 57.549 56.287 -0.040 0.000 0.931 203 K CB -0.259 32.222 32.500 -0.032 0.000 0.714 203 K HN 0.286 nan 8.250 nan 0.000 0.440 204 A N 1.445 124.239 122.820 -0.044 0.000 1.902 204 A HA -0.138 4.175 4.320 -0.011 0.000 0.217 204 A C 2.084 179.647 177.584 -0.036 0.000 1.181 204 A CA 1.232 53.247 52.037 -0.037 0.000 0.623 204 A CB -0.637 18.339 19.000 -0.041 0.000 0.818 204 A HN 0.169 nan 8.150 nan 0.000 0.443 205 L N -1.246 119.949 121.223 -0.047 0.000 2.131 205 L HA 0.058 4.392 4.340 -0.011 0.000 0.210 205 L C 1.472 178.325 176.870 -0.028 0.000 1.092 205 L CA 0.652 55.467 54.840 -0.042 0.000 0.759 205 L CB -1.106 40.919 42.059 -0.056 0.000 0.903 205 L HN 0.704 nan 8.230 nan 0.000 0.435 206 G N -0.699 108.085 108.800 -0.026 0.000 2.781 206 G HA2 -0.184 3.770 3.960 -0.011 0.000 0.683 206 G HA3 -0.184 3.770 3.960 -0.011 0.000 0.683 206 G C -1.935 172.959 174.900 -0.009 0.000 1.390 206 G CA -0.294 44.797 45.100 -0.014 0.000 0.850 206 G HN 0.085 nan 8.290 nan 0.000 0.557 207 P HA 0.033 nan 4.420 nan 0.000 0.226 207 P C 1.648 178.952 177.300 0.007 0.000 1.153 207 P CA 1.702 64.806 63.100 0.006 0.000 0.777 207 P CB -0.130 31.579 31.700 0.015 0.000 0.794 208 G N -0.004 108.798 108.800 0.004 0.000 2.813 208 G HA2 0.197 4.150 3.960 -0.011 0.000 0.209 208 G HA3 0.197 4.150 3.960 -0.011 0.000 0.209 208 G C 0.739 175.640 174.900 0.001 0.000 1.150 208 G CA 0.241 45.343 45.100 0.004 0.000 0.785 208 G HN 0.477 nan 8.290 nan 0.000 0.535 209 A N 0.867 123.685 122.820 -0.003 0.000 2.462 209 A HA 0.535 4.849 4.320 -0.011 0.000 0.243 209 A C 0.994 178.579 177.584 0.001 0.000 1.076 209 A CA 0.409 52.443 52.037 -0.006 0.000 0.773 209 A CB 0.088 19.079 19.000 -0.016 0.000 1.010 209 A HN 0.474 nan 8.150 nan 0.000 0.493 210 T N 0.326 114.881 114.554 0.002 0.000 2.874 210 T HA 0.361 4.704 4.350 -0.011 0.000 0.281 210 T C 1.106 175.815 174.700 0.015 0.000 0.994 210 T CA -0.382 61.721 62.100 0.005 0.000 1.015 210 T CB 0.660 69.529 68.868 0.002 0.000 1.028 210 T HN 0.555 nan 8.240 nan 0.000 0.523 211 L N 0.883 122.115 121.223 0.016 0.000 2.043 211 L HA -0.051 4.282 4.340 -0.011 0.000 0.212 211 L C 2.581 179.478 176.870 0.046 0.000 1.075 211 L CA 1.894 56.756 54.840 0.035 0.000 0.752 211 L CB -1.112 40.946 42.059 -0.001 0.000 0.891 211 L HN 0.890 nan 8.230 nan 0.000 0.432 212 E N -0.741 119.471 120.200 0.020 0.000 2.077 212 E HA -0.254 4.089 4.350 -0.011 0.000 0.193 212 E C 2.051 178.664 176.600 0.022 0.000 0.989 212 E CA 1.561 57.973 56.400 0.019 0.000 0.800 212 E CB -0.099 29.604 29.700 0.005 0.000 0.746 212 E HN 0.612 nan 8.360 nan 0.000 0.452 213 E N 0.206 120.413 120.200 0.012 0.000 2.110 213 E HA -0.170 4.174 4.350 -0.011 0.000 0.193 213 E C 2.052 178.645 176.600 -0.012 0.000 0.988 213 E CA 1.036 57.435 56.400 -0.002 0.000 0.804 213 E CB -0.026 29.669 29.700 -0.008 0.000 0.745 213 E HN 0.264 nan 8.360 nan 0.000 0.458 214 M N -0.174 119.427 119.600 0.002 0.000 2.117 214 M HA -0.162 4.312 4.480 -0.011 0.000 0.262 214 M C 2.235 178.520 176.300 -0.026 0.000 1.065 214 M CA 1.081 56.356 55.300 -0.042 0.000 1.114 214 M CB -0.123 32.502 32.600 0.042 0.000 1.361 214 M HN 0.161 nan 8.290 nan 0.000 0.408 215 M N -0.471 119.199 119.600 0.116 0.000 2.086 215 M HA -0.139 4.335 4.480 -0.011 0.000 0.261 215 M C 2.191 178.528 176.300 0.062 0.000 1.067 215 M CA 1.819 57.218 55.300 0.164 0.000 1.116 215 M CB -1.643 31.037 32.600 0.132 0.000 1.348 215 M HN 0.253 nan 8.290 nan 0.000 0.407 216 T N 1.200 115.769 114.554 0.024 0.000 2.746 216 T HA -0.057 4.286 4.350 -0.011 0.000 0.267 216 T C 1.873 176.561 174.700 -0.021 0.000 1.039 216 T CA 1.618 63.721 62.100 0.005 0.000 1.142 216 T CB -0.292 68.576 68.868 0.000 0.000 0.866 216 T HN 0.498 nan 8.240 nan 0.000 0.444 217 A N 0.118 122.907 122.820 -0.051 0.000 1.969 217 A HA -0.056 4.257 4.320 -0.011 0.000 0.218 217 A C 2.364 179.885 177.584 -0.104 0.000 1.169 217 A CA 1.086 53.075 52.037 -0.080 0.000 0.635 217 A CB -0.816 18.119 19.000 -0.107 0.000 0.810 217 A HN 0.626 nan 8.150 nan 0.000 0.445 218 C N -0.398 118.823 119.300 -0.132 0.000 2.791 218 C HA 0.221 4.674 4.460 -0.011 0.000 0.270 218 C C 1.130 176.106 174.990 -0.022 0.000 1.257 218 C CA -0.566 58.372 59.018 -0.135 0.000 1.699 218 C CB -1.661 25.892 27.740 -0.312 0.000 1.904 218 C HN 0.665 nan 8.230 nan 0.000 0.603 219 Q N 0.618 120.418 119.800 -0.000 0.000 2.262 219 Q HA 0.317 4.651 4.340 -0.011 0.000 0.298 219 Q C 1.321 177.323 176.000 0.003 0.000 1.083 219 Q CA 1.398 57.212 55.803 0.018 0.000 0.962 219 Q CB 0.078 28.826 28.738 0.017 0.000 1.104 219 Q HN 0.670 nan 8.270 nan 0.000 0.376 220 G N 2.353 111.155 108.800 0.003 0.000 2.179 220 G HA2 -0.262 3.692 3.960 -0.011 0.000 0.260 220 G HA3 -0.262 3.692 3.960 -0.011 0.000 0.260 220 G C -0.004 174.889 174.900 -0.012 0.000 0.977 220 G CA 0.066 45.158 45.100 -0.012 0.000 0.641 220 G HN 0.595 nan 8.290 nan 0.000 0.533 221 V N 0.843 120.752 119.914 -0.008 0.000 2.479 221 V HA 0.488 4.602 4.120 -0.011 0.000 0.281 221 V C 1.788 177.880 176.094 -0.003 0.000 1.031 221 V CA 1.455 63.748 62.300 -0.013 0.000 1.038 221 V CB 0.539 32.345 31.823 -0.027 0.000 0.981 221 V HN 1.926 nan 8.190 nan 0.000 0.478 222 G N 3.762 112.556 108.800 -0.010 0.000 2.217 222 G HA2 -0.163 3.791 3.960 -0.011 0.000 0.246 222 G HA3 -0.163 3.791 3.960 -0.011 0.000 0.246 222 G C 0.545 175.436 174.900 -0.016 0.000 0.990 222 G CA 0.223 45.317 45.100 -0.010 0.000 0.627 222 G HN 1.235 nan 8.290 nan 0.000 0.522 223 G N 0.322 109.108 108.800 -0.024 0.000 2.945 223 G HA2 0.660 4.613 3.960 -0.011 0.000 0.156 223 G HA3 0.660 4.613 3.960 -0.011 0.000 0.156 223 G C -0.289 174.585 174.900 -0.044 0.000 1.375 223 G CA 0.397 45.467 45.100 -0.049 0.000 1.039 223 G HN 0.267 nan 8.290 nan 0.000 0.586 224 P HA 0.120 nan 4.420 nan 0.000 0.242 224 P C 0.957 178.037 177.300 -0.367 0.000 1.197 224 P CA 1.171 64.154 63.100 -0.195 0.000 0.765 224 P CB 0.172 31.771 31.700 -0.169 0.000 0.936 225 G N 0.357 109.026 108.800 -0.218 0.000 2.198 225 G HA2 -0.229 3.724 3.960 -0.011 0.000 0.257 225 G HA3 -0.229 3.724 3.960 -0.011 0.000 0.257 225 G C -0.335 174.454 174.900 -0.185 0.000 1.042 225 G CA -0.083 44.917 45.100 -0.165 0.000 0.791 225 G HN 0.513 nan 8.290 nan 0.000 0.502 226 H N -0.463 118.613 119.070 0.009 0.000 2.505 226 H HA 0.487 5.037 4.556 -0.009 0.000 0.351 226 H C 0.737 176.070 175.328 0.007 0.000 1.151 226 H CA -0.225 55.827 56.048 0.008 0.000 1.339 226 H CB 1.000 30.766 29.762 0.007 0.000 1.483 226 H HN 0.233 nan 8.280 nan 0.000 0.558 227 K N 1.683 122.167 120.400 0.140 0.000 2.448 227 K HA 0.259 4.572 4.320 -0.011 0.000 0.278 227 K C 0.014 176.655 176.600 0.069 0.000 1.009 227 K CA -0.330 56.002 56.287 0.076 0.000 0.995 227 K CB 0.440 32.972 32.500 0.053 0.000 0.917 227 K HN 0.707 nan 8.250 nan 0.000 0.481 228 A N 0.000 122.848 122.820 0.047 0.000 2.254 228 A HA 0.000 4.313 4.320 -0.011 0.000 0.244 228 A CA 0.000 52.059 52.037 0.036 0.000 0.836 228 A CB 0.000 19.016 19.000 0.027 0.000 0.831 228 A HN 0.000 nan 8.150 nan 0.000 0.486