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 1a1a_1_A DATA FIRST_RESID 144 DATA SEQUENCE DSIQAEEWYF GKITRRESER LLLNAENPRG TFLVRESETT KGAYSLSVSD DATA SEQUENCE FDNAKGLNVK HYKIRKLDSG GFYITSRTQF NSLQQLVAYY SKHADGLCHR DATA SEQUENCE LTTVCP 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 144 D HA 0.000 nan 4.640 nan 0.000 0.175 144 D C 0.000 176.272 176.300 -0.047 0.000 2.045 144 D CA 0.000 53.990 54.000 -0.017 0.000 0.868 144 D CB 0.000 40.796 40.800 -0.006 0.000 0.688 145 S N -0.826 114.841 115.700 -0.055 0.000 2.372 145 S HA -0.376 nan 4.470 nan 0.000 0.227 145 S C 2.007 176.515 174.600 -0.153 0.000 1.044 145 S CA 2.366 60.516 58.200 -0.084 0.000 1.050 145 S CB 0.290 63.453 63.200 -0.061 0.000 0.901 145 S HN 0.212 8.501 8.310 -0.036 0.000 0.447 146 I N 1.874 122.328 120.570 -0.193 0.000 2.248 146 I HA -0.431 nan 4.170 nan 0.000 0.248 146 I C 1.557 177.471 176.117 -0.339 0.000 1.107 146 I CA 2.450 63.523 61.300 -0.378 0.000 1.373 146 I CB -0.279 37.447 38.000 -0.456 0.000 1.055 146 I HN -0.085 8.040 8.210 -0.141 0.000 0.418 147 Q N -0.751 118.969 119.800 -0.132 0.000 2.197 147 Q HA -0.302 nan 4.340 nan 0.000 0.207 147 Q C 1.196 177.174 176.000 -0.037 0.000 0.984 147 Q CA 2.619 58.439 55.803 0.027 0.000 0.869 147 Q CB -0.475 28.275 28.738 0.021 0.000 0.906 147 Q HN -0.178 8.011 8.270 -0.115 0.012 0.426 148 A N -3.673 119.072 122.820 -0.126 0.000 2.387 148 A HA 0.074 nan 4.320 nan 0.000 0.234 148 A C -0.421 177.009 177.584 -0.258 0.000 1.253 148 A CA -0.458 51.482 52.037 -0.162 0.000 0.894 148 A CB 0.611 19.536 19.000 -0.124 0.000 0.963 148 A HN -0.468 7.466 8.150 -0.138 0.133 0.508 149 E N -0.100 119.860 120.200 -0.400 0.000 2.384 149 E HA -0.104 nan 4.350 nan 0.000 0.266 149 E C 1.660 177.893 176.600 -0.613 0.000 1.012 149 E CA 0.278 56.268 56.400 -0.682 0.000 0.901 149 E CB 0.479 29.306 29.700 -1.454 0.000 0.967 149 E HN -0.666 7.307 8.360 -0.380 0.159 0.435 150 E N 4.532 124.440 120.200 -0.488 0.000 2.209 150 E HA -0.234 nan 4.350 nan 0.000 0.196 150 E C -0.129 176.371 176.600 -0.167 0.000 0.993 150 E CA 2.429 58.665 56.400 -0.274 0.000 0.819 150 E CB -0.684 28.951 29.700 -0.109 0.000 0.745 150 E HN 0.606 8.700 8.360 -0.443 0.000 0.477 151 W N -7.274 114.068 121.300 0.070 0.000 3.197 151 W HA 0.127 nan 4.660 nan 0.000 0.274 151 W C -1.419 175.300 176.519 0.333 0.000 1.297 151 W CA -2.202 55.217 57.345 0.124 0.000 1.662 151 W CB 0.313 29.825 29.460 0.087 0.000 1.106 151 W HN -0.677 6.853 8.180 -1.032 0.031 0.663 152 Y N 0.712 120.969 120.300 -0.072 0.000 2.313 152 Y HA 0.041 nan 4.550 nan 0.000 0.332 152 Y C -1.322 174.625 175.900 0.079 0.000 1.071 152 Y CA -0.023 58.144 58.100 0.111 0.000 1.169 152 Y CB 1.188 39.514 38.460 -0.224 0.000 1.192 152 Y HN -0.481 7.413 8.280 -0.365 0.167 0.487 153 F N 6.897 126.563 119.950 -0.474 0.000 2.791 153 F HA 0.185 nan 4.527 nan 0.000 0.308 153 F C -0.034 175.476 175.800 -0.484 0.000 1.138 153 F CA -1.093 56.694 58.000 -0.354 0.000 1.294 153 F CB 0.124 39.025 39.000 -0.166 0.000 0.975 153 F HN 0.867 9.059 8.300 -0.181 0.000 0.512 154 G N 0.534 108.787 108.800 -0.913 0.000 2.622 154 G HA2 -0.542 nan 3.960 nan 0.000 0.307 154 G HA3 -0.542 nan 3.960 nan 0.000 0.307 154 G C -0.358 174.428 174.900 -0.191 0.000 1.226 154 G CA 0.991 45.787 45.100 -0.508 0.000 0.997 154 G HN -0.042 7.007 8.290 -1.954 0.069 0.551 155 K N 1.854 122.223 120.400 -0.051 0.000 2.596 155 K HA 0.203 nan 4.320 nan 0.000 0.211 155 K C 0.100 176.699 176.600 -0.001 0.000 1.046 155 K CA -1.000 55.284 56.287 -0.005 0.000 1.202 155 K CB -1.043 31.466 32.500 0.015 0.000 0.925 155 K HN 0.186 8.412 8.250 -0.039 0.000 0.486 156 I N -2.321 118.253 120.570 0.005 0.000 2.754 156 I HA 0.025 nan 4.170 nan 0.000 0.285 156 I C -0.040 176.082 176.117 0.009 0.000 1.166 156 I CA 0.237 61.551 61.300 0.023 0.000 1.417 156 I CB 1.085 39.123 38.000 0.063 0.000 1.382 156 I HN -0.600 7.544 8.210 -0.006 0.062 0.588 157 T N -1.767 112.788 114.554 0.001 0.000 2.813 157 T HA 0.021 nan 4.350 nan 0.000 0.297 157 T C 1.462 176.149 174.700 -0.023 0.000 1.036 157 T CA -0.801 61.290 62.100 -0.014 0.000 1.044 157 T CB 1.379 70.237 68.868 -0.017 0.000 0.993 157 T HN -0.139 8.104 8.240 0.005 0.000 0.535 158 R N 2.006 122.470 120.500 -0.059 0.000 2.120 158 R HA -0.353 nan 4.340 nan 0.000 0.234 158 R C 1.922 178.197 176.300 -0.042 0.000 1.123 158 R CA 3.357 59.397 56.100 -0.099 0.000 0.975 158 R CB -0.519 29.606 30.300 -0.292 0.000 0.866 158 R HN 0.535 9.118 8.270 -0.070 -0.355 0.446 159 R N -0.210 120.266 120.500 -0.040 0.000 2.075 159 R HA -0.293 nan 4.340 nan 0.000 0.232 159 R C 1.993 178.292 176.300 -0.001 0.000 1.126 159 R CA 3.088 59.179 56.100 -0.015 0.000 0.963 159 R CB -0.262 30.026 30.300 -0.020 0.000 0.858 159 R HN -0.092 8.133 8.270 -0.049 0.015 0.435 160 E N -0.439 119.759 120.200 -0.004 0.000 2.077 160 E HA -0.265 nan 4.350 nan 0.000 0.193 160 E C 2.286 178.876 176.600 -0.016 0.000 0.989 160 E CA 2.686 59.085 56.400 -0.002 0.000 0.800 160 E CB -0.741 28.963 29.700 0.007 0.000 0.746 160 E HN 0.093 8.448 8.360 -0.009 0.000 0.452 161 S N -0.679 115.011 115.700 -0.017 0.000 2.382 161 S HA -0.324 nan 4.470 nan 0.000 0.228 161 S C 2.350 176.930 174.600 -0.033 0.000 1.027 161 S CA 4.074 62.240 58.200 -0.058 0.000 0.991 161 S CB -0.632 62.561 63.200 -0.013 0.000 0.823 161 S HN 0.088 8.396 8.310 -0.003 0.000 0.469 162 E N 2.567 122.787 120.200 0.034 0.000 2.107 162 E HA -0.295 nan 4.350 nan 0.000 0.191 162 E C 2.143 178.740 176.600 -0.005 0.000 0.982 162 E CA 2.777 59.194 56.400 0.029 0.000 0.809 162 E CB -0.272 29.471 29.700 0.071 0.000 0.756 162 E HN -0.419 7.895 8.360 0.057 0.080 0.459 163 R N 0.382 120.878 120.500 -0.007 0.000 2.083 163 R HA -0.312 nan 4.340 nan 0.000 0.237 163 R C 2.188 178.472 176.300 -0.026 0.000 1.137 163 R CA 3.241 59.334 56.100 -0.011 0.000 0.951 163 R CB -0.088 30.208 30.300 -0.006 0.000 0.851 163 R HN -0.249 7.948 8.270 -0.001 0.073 0.434 164 L N -3.683 117.510 121.223 -0.050 0.000 2.093 164 L HA -0.231 nan 4.340 nan 0.000 0.208 164 L C 2.739 179.556 176.870 -0.088 0.000 1.085 164 L CA 2.606 57.403 54.840 -0.073 0.000 0.755 164 L CB 0.183 42.162 42.059 -0.134 0.000 0.904 164 L HN -0.203 7.994 8.230 -0.055 0.000 0.435 165 L N -2.873 118.291 121.223 -0.099 0.000 2.270 165 L HA -0.217 nan 4.340 nan 0.000 0.210 165 L C 1.226 178.066 176.870 -0.049 0.000 1.104 165 L CA 2.053 56.840 54.840 -0.088 0.000 0.804 165 L CB 0.198 42.198 42.059 -0.098 0.000 0.937 165 L HN -0.076 7.993 8.230 -0.096 0.104 0.450 166 L N -4.533 116.671 121.223 -0.032 0.000 2.622 166 L HA -0.159 nan 4.340 nan 0.000 0.233 166 L C -0.368 176.495 176.870 -0.013 0.000 1.156 166 L CA 0.181 55.014 54.840 -0.011 0.000 0.866 166 L CB -0.479 41.581 42.059 0.001 0.000 0.980 166 L HN -0.103 8.000 8.230 -0.032 0.107 0.448 167 N N 0.231 118.918 118.700 -0.023 0.000 2.468 167 N HA -0.105 nan 4.740 nan 0.000 0.265 167 N C 1.180 176.673 175.510 -0.028 0.000 1.199 167 N CA 0.287 53.323 53.050 -0.022 0.000 0.928 167 N CB 1.377 39.850 38.487 -0.022 0.000 1.059 167 N HN -0.949 7.333 8.380 -0.031 0.080 0.467 168 A N 7.209 130.011 122.820 -0.030 0.000 2.084 168 A HA -0.219 nan 4.320 nan 0.000 0.221 168 A C 1.071 178.624 177.584 -0.052 0.000 1.161 168 A CA 2.530 54.539 52.037 -0.047 0.000 0.653 168 A CB -0.463 18.509 19.000 -0.047 0.000 0.802 168 A HN 0.454 8.590 8.150 -0.024 0.000 0.457 169 E N -0.533 119.644 120.200 -0.038 0.000 2.110 169 E HA -0.273 nan 4.350 nan 0.000 0.193 169 E C 0.728 177.306 176.600 -0.036 0.000 0.988 169 E CA 0.759 57.138 56.400 -0.034 0.000 0.804 169 E CB 0.472 30.158 29.700 -0.024 0.000 0.745 169 E HN -0.070 8.595 8.360 -0.032 -0.324 0.458 170 N N 1.932 120.610 118.700 -0.037 0.000 2.454 170 N HA 0.009 nan 4.740 nan 0.000 0.260 170 N C -1.953 173.530 175.510 -0.045 0.000 1.218 170 N CA -0.558 52.471 53.050 -0.035 0.000 0.904 170 N CB -0.453 38.012 38.487 -0.037 0.000 1.065 170 N HN -0.244 7.987 8.380 -0.036 0.128 0.462 171 P HA 0.166 nan 4.420 nan 0.000 0.274 171 P C -0.966 176.282 177.300 -0.086 0.000 1.256 171 P CA -0.654 62.410 63.100 -0.060 0.000 0.795 171 P CB 1.098 32.774 31.700 -0.040 0.000 1.038 172 R N -2.081 118.331 120.500 -0.147 0.000 2.590 172 R HA -0.308 nan 4.340 nan 0.000 0.274 172 R C 0.459 176.529 176.300 -0.384 0.000 1.061 172 R CA 0.659 56.621 56.100 -0.231 0.000 1.081 172 R CB -0.625 29.518 30.300 -0.261 0.000 0.984 172 R HN 0.160 8.347 8.270 -0.138 0.000 0.448 173 G N 3.295 111.966 108.800 -0.215 0.000 2.176 173 G HA2 -0.350 nan 3.960 nan 0.000 0.232 173 G HA3 -0.350 nan 3.960 nan 0.000 0.232 173 G C 0.122 175.111 174.900 0.150 0.000 0.986 173 G CA -0.117 44.977 45.100 -0.011 0.000 0.643 173 G HN 0.751 8.849 8.290 -0.122 0.119 0.522 174 T N 5.435 120.041 114.554 0.087 0.000 2.934 174 T HA 0.208 nan 4.350 nan 0.000 0.306 174 T C -1.274 173.534 174.700 0.180 0.000 1.042 174 T CA 3.068 65.237 62.100 0.115 0.000 1.145 174 T CB -0.300 68.571 68.868 0.004 0.000 0.982 174 T HN -0.563 7.612 8.240 0.005 0.068 0.544 175 F N 1.264 121.207 119.950 -0.012 0.000 2.715 175 F HA 1.182 nan 4.527 nan 0.000 0.318 175 F C -3.255 172.541 175.800 -0.007 0.000 1.141 175 F CA -2.454 55.534 58.000 -0.019 0.000 0.950 175 F CB 3.546 42.546 39.000 -0.000 0.000 1.374 175 F HN 0.564 8.804 8.300 -0.101 0.000 0.477 176 L N -6.843 114.429 121.223 0.082 0.000 2.612 176 L HA 0.666 nan 4.340 nan 0.000 0.256 176 L C -2.347 174.689 176.870 0.276 0.000 0.949 176 L CA -0.333 54.533 54.840 0.043 0.000 0.867 176 L CB 3.007 44.805 42.059 -0.435 0.000 1.417 176 L HN 0.295 8.689 8.230 0.274 0.000 0.414 177 V N 1.143 121.335 119.914 0.463 0.000 2.612 177 V HA 0.784 nan 4.120 nan 0.000 0.301 177 V C -1.473 174.842 176.094 0.367 0.000 1.046 177 V CA -1.101 61.482 62.300 0.471 0.000 0.946 177 V CB 1.283 33.476 31.823 0.617 0.000 1.003 177 V HN 0.686 9.248 8.190 0.620 0.000 0.459 178 R N 1.231 121.929 120.500 0.331 0.000 2.733 178 R HA 0.685 nan 4.340 nan 0.000 0.272 178 R C -1.473 175.047 176.300 0.366 0.000 1.029 178 R CA -1.772 54.422 56.100 0.157 0.000 0.888 178 R CB 2.810 33.152 30.300 0.070 0.000 1.251 178 R HN 0.717 9.222 8.270 0.392 0.000 0.464 179 E N 0.390 120.736 120.200 0.243 0.000 2.413 179 E HA -0.162 nan 4.350 nan 0.000 0.263 179 E C -0.852 175.770 176.600 0.037 0.000 1.015 179 E CA 0.631 57.088 56.400 0.095 0.000 0.916 179 E CB 0.554 30.276 29.700 0.036 0.000 0.947 179 E HN -0.033 8.286 8.360 0.113 0.109 0.440 180 S N 3.800 119.481 115.700 -0.031 0.000 2.533 180 S HA -0.151 nan 4.470 nan 0.000 0.282 180 S C 0.383 174.966 174.600 -0.029 0.000 1.304 180 S CA 0.139 58.332 58.200 -0.012 0.000 1.063 180 S CB 0.421 63.608 63.200 -0.022 0.000 0.881 180 S HN 0.224 8.349 8.310 -0.136 0.104 0.493 181 E N 6.119 126.303 120.200 -0.026 0.000 2.107 181 E HA -0.065 nan 4.350 nan 0.000 0.191 181 E C 1.067 177.649 176.600 -0.030 0.000 0.982 181 E CA 2.177 58.559 56.400 -0.029 0.000 0.809 181 E CB 0.227 29.905 29.700 -0.037 0.000 0.756 181 E HN 0.583 8.926 8.360 -0.028 0.000 0.459 182 T N -7.444 107.091 114.554 -0.032 0.000 3.060 182 T HA 0.202 nan 4.350 nan 0.000 0.249 182 T C -0.016 174.672 174.700 -0.021 0.000 1.079 182 T CA -0.161 61.923 62.100 -0.027 0.000 1.013 182 T CB 0.430 69.280 68.868 -0.031 0.000 0.975 182 T HN 0.046 8.264 8.240 -0.036 0.000 0.518 183 T N 5.355 119.896 114.554 -0.023 0.000 2.840 183 T HA 0.195 nan 4.350 nan 0.000 0.287 183 T C -1.097 173.583 174.700 -0.033 0.000 0.991 183 T CA 0.015 62.103 62.100 -0.019 0.000 0.964 183 T CB 1.585 70.446 68.868 -0.011 0.000 0.954 183 T HN -0.436 7.787 8.240 -0.028 0.000 0.438 184 K N 5.665 126.050 120.400 -0.026 0.000 2.401 184 K HA 0.078 nan 4.320 nan 0.000 0.278 184 K C 0.710 177.285 176.600 -0.042 0.000 1.018 184 K CA 0.569 56.837 56.287 -0.033 0.000 0.981 184 K CB -0.284 32.206 32.500 -0.016 0.000 0.933 184 K HN 0.449 8.690 8.250 -0.016 0.000 0.477 185 G N 0.288 109.045 108.800 -0.072 0.000 2.234 185 G HA2 -0.224 nan 3.960 nan 0.000 0.260 185 G HA3 -0.224 nan 3.960 nan 0.000 0.260 185 G C -0.778 174.050 174.900 -0.120 0.000 0.987 185 G CA 0.057 45.115 45.100 -0.070 0.000 0.625 185 G HN 0.346 8.586 8.290 -0.084 0.000 0.532 186 A N -0.156 122.584 122.820 -0.133 0.000 2.252 186 A HA 0.582 nan 4.320 nan 0.000 0.305 186 A C -1.619 175.797 177.584 -0.280 0.000 1.097 186 A CA -0.907 51.077 52.037 -0.089 0.000 0.849 186 A CB 1.875 20.872 19.000 -0.006 0.000 1.142 186 A HN -0.741 7.261 8.150 -0.105 0.085 0.499 187 Y N -3.071 117.316 120.300 0.145 0.000 2.686 187 Y HA 0.674 nan 4.550 nan 0.000 0.330 187 Y C -0.709 175.269 175.900 0.131 0.000 1.082 187 Y CA -1.755 56.442 58.100 0.162 0.000 1.158 187 Y CB 4.085 42.660 38.460 0.192 0.000 1.333 187 Y HN 0.507 8.970 8.280 0.305 0.000 0.519 188 S N -1.267 114.633 115.700 0.333 0.000 2.547 188 S HA 0.632 nan 4.470 nan 0.000 0.281 188 S C -2.352 172.400 174.600 0.253 0.000 1.118 188 S CA -0.413 57.932 58.200 0.240 0.000 0.947 188 S CB 2.879 66.179 63.200 0.166 0.000 1.053 188 S HN 0.804 9.263 8.310 0.414 0.100 0.482 189 L N 5.974 127.336 121.223 0.232 0.000 2.276 189 L HA 0.540 nan 4.340 nan 0.000 0.286 189 L C -2.167 174.836 176.870 0.222 0.000 1.024 189 L CA -1.438 53.533 54.840 0.218 0.000 0.826 189 L CB 1.806 43.944 42.059 0.131 0.000 1.211 189 L HN 0.889 9.262 8.230 0.239 0.000 0.422 190 S N 8.452 124.247 115.700 0.160 0.000 2.437 190 S HA 0.625 nan 4.470 nan 0.000 0.305 190 S C -1.787 172.834 174.600 0.035 0.000 1.109 190 S CA -0.566 57.636 58.200 0.003 0.000 1.099 190 S CB 1.255 64.461 63.200 0.010 0.000 1.004 190 S HN 0.656 9.074 8.310 0.180 0.000 0.475 191 V N 4.648 124.551 119.914 -0.017 0.000 2.531 191 V HA 0.613 nan 4.120 nan 0.000 0.301 191 V C -1.122 174.968 176.094 -0.007 0.000 1.034 191 V CA -1.724 60.618 62.300 0.071 0.000 0.865 191 V CB 2.846 34.772 31.823 0.172 0.000 0.995 191 V HN 0.913 9.011 8.190 -0.154 0.000 0.424 192 S N 5.593 121.296 115.700 0.005 0.000 2.565 192 S HA 0.652 nan 4.470 nan 0.000 0.276 192 S C -1.182 173.418 174.600 -0.001 0.000 1.326 192 S CA -0.602 57.589 58.200 -0.016 0.000 1.045 192 S CB 1.021 64.210 63.200 -0.018 0.000 0.918 192 S HN 0.847 9.180 8.310 0.038 0.000 0.505 193 D N 3.638 124.050 120.400 0.020 0.000 2.596 193 D HA 0.352 nan 4.640 nan 0.000 0.262 193 D C -2.667 173.710 176.300 0.128 0.000 1.210 193 D CA -0.414 53.614 54.000 0.046 0.000 0.873 193 D CB 4.064 44.892 40.800 0.047 0.000 1.408 193 D HN 0.593 8.975 8.370 0.020 0.000 0.441 194 F N -0.226 119.707 119.950 -0.028 0.000 2.588 194 F HA 0.588 nan 4.527 nan 0.000 0.310 194 F C -2.689 173.110 175.800 -0.002 0.000 1.082 194 F CA -1.569 56.420 58.000 -0.018 0.000 0.929 194 F CB 4.391 43.376 39.000 -0.025 0.000 1.254 194 F HN -0.029 8.368 8.300 0.160 0.000 0.455 195 D N 2.569 122.312 120.400 -1.095 0.000 2.736 195 D HA 0.101 nan 4.640 nan 0.000 0.223 195 D C -1.608 174.050 176.300 -1.070 0.000 1.231 195 D CA -1.025 52.504 54.000 -0.785 0.000 0.818 195 D CB 2.539 43.138 40.800 -0.335 0.000 1.587 195 D HN -0.152 7.354 8.370 -1.439 0.000 0.463 196 N N 0.376 118.771 118.700 -0.509 0.000 3.243 196 N HA -0.006 nan 4.740 nan 0.000 0.310 196 N C -1.393 174.019 175.510 -0.164 0.000 1.313 196 N CA 0.326 53.225 53.050 -0.252 0.000 1.204 196 N CB -1.433 37.051 38.487 -0.003 0.000 1.483 196 N HN 0.506 8.712 8.380 -0.290 0.000 0.553 197 A N -1.239 121.448 122.820 -0.222 0.000 1.586 197 A HA 0.013 nan 4.320 nan 0.000 0.194 197 A C -0.105 177.403 177.584 -0.127 0.000 1.991 197 A CA 0.949 52.910 52.037 -0.127 0.000 1.590 197 A CB 0.637 19.575 19.000 -0.103 0.000 1.564 197 A HN 0.320 8.193 8.150 -0.367 0.056 0.295 198 K N -0.933 119.359 120.400 -0.180 0.000 2.356 198 K HA 0.164 nan 4.320 nan 0.000 0.195 198 K C 0.777 177.304 176.600 -0.122 0.000 1.037 198 K CA -0.539 55.672 56.287 -0.128 0.000 1.014 198 K CB 0.314 32.743 32.500 -0.119 0.000 0.815 198 K HN -0.112 8.490 8.250 -0.248 -0.501 0.507 199 G N -1.002 107.653 108.800 -0.241 0.000 2.693 199 G HA2 -0.354 nan 3.960 nan 0.000 0.226 199 G HA3 -0.354 nan 3.960 nan 0.000 0.226 199 G C -1.460 173.443 174.900 0.005 0.000 1.354 199 G CA -0.645 44.415 45.100 -0.067 0.000 0.873 199 G HN -0.356 7.734 8.290 -0.381 -0.028 0.562 200 L N 1.164 122.648 121.223 0.434 0.000 2.499 200 L HA -0.188 nan 4.340 nan 0.000 0.273 200 L C 0.033 176.974 176.870 0.118 0.000 1.195 200 L CA 1.503 56.555 54.840 0.353 0.000 0.882 200 L CB -0.459 41.731 42.059 0.218 0.000 1.133 200 L HN 0.207 8.746 8.230 0.515 0.000 0.483 201 N N 0.870 119.608 118.700 0.063 0.000 2.853 201 N HA 0.267 nan 4.740 nan 0.000 0.258 201 N C -2.503 172.991 175.510 -0.027 0.000 1.444 201 N CA -0.860 52.193 53.050 0.005 0.000 0.837 201 N CB 3.422 41.894 38.487 -0.025 0.000 1.489 201 N HN 0.256 8.688 8.380 0.087 0.000 0.529 202 V N -0.774 119.097 119.914 -0.072 0.000 2.604 202 V HA 0.415 nan 4.120 nan 0.000 0.305 202 V C -0.440 175.480 176.094 -0.289 0.000 1.043 202 V CA -1.332 60.857 62.300 -0.185 0.000 0.888 202 V CB 1.447 33.132 31.823 -0.230 0.000 0.995 202 V HN 0.186 8.348 8.190 -0.047 0.000 0.429 203 K N 4.974 125.178 120.400 -0.326 0.000 2.182 203 K HA 0.460 nan 4.320 nan 0.000 0.262 203 K C -1.230 174.986 176.600 -0.639 0.000 0.957 203 K CA -1.644 54.392 56.287 -0.418 0.000 0.842 203 K CB 2.326 34.640 32.500 -0.310 0.000 1.099 203 K HN 0.648 8.764 8.250 -0.224 0.000 0.438 204 H N 2.730 121.561 119.070 -0.398 0.000 2.481 204 H HA 0.380 nan 4.556 nan 0.000 0.333 204 H C -0.731 174.305 175.328 -0.488 0.000 1.066 204 H CA -1.052 54.818 56.048 -0.297 0.000 1.209 204 H CB 1.277 30.951 29.762 -0.147 0.000 1.445 204 H HN 0.356 8.456 8.280 -0.301 0.000 0.488 205 Y N 3.888 124.233 120.300 0.074 0.000 2.328 205 Y HA 0.100 nan 4.550 nan 0.000 0.336 205 Y C -1.154 174.776 175.900 0.049 0.000 0.960 205 Y CA -1.564 56.554 58.100 0.030 0.000 1.134 205 Y CB 1.743 40.176 38.460 -0.044 0.000 1.166 205 Y HN 0.917 9.163 8.280 0.124 0.108 0.464 206 K N 4.196 124.695 120.400 0.165 0.000 2.414 206 K HA 0.094 nan 4.320 nan 0.000 0.272 206 K C -0.716 175.955 176.600 0.118 0.000 0.993 206 K CA 0.279 56.639 56.287 0.122 0.000 0.964 206 K CB 0.543 33.086 32.500 0.071 0.000 0.925 206 K HN 0.345 8.677 8.250 0.136 0.000 0.487 207 I N 6.215 126.866 120.570 0.137 0.000 2.389 207 I HA 0.224 nan 4.170 nan 0.000 0.288 207 I C -1.200 174.985 176.117 0.114 0.000 0.999 207 I CA -0.900 60.477 61.300 0.129 0.000 1.129 207 I CB 2.010 40.146 38.000 0.227 0.000 1.288 207 I HN 0.912 9.120 8.210 0.178 0.108 0.444 208 R N 6.454 126.849 120.500 -0.174 0.000 2.598 208 R HA 0.430 nan 4.340 nan 0.000 0.279 208 R C -1.748 174.532 176.300 -0.033 0.000 0.984 208 R CA -2.175 53.819 56.100 -0.177 0.000 0.999 208 R CB 2.236 32.245 30.300 -0.484 0.000 1.114 208 R HN 0.528 8.523 8.270 -0.459 0.000 0.493 209 K N 1.415 121.837 120.400 0.037 0.000 2.185 209 K HA 0.384 nan 4.320 nan 0.000 0.269 209 K C -0.325 176.233 176.600 -0.070 0.000 0.987 209 K CA -0.867 55.326 56.287 -0.157 0.000 0.865 209 K CB 1.231 33.648 32.500 -0.137 0.000 1.090 209 K HN 0.196 8.485 8.250 0.065 0.000 0.450 210 L N 5.956 127.124 121.223 -0.091 0.000 2.421 210 L HA 0.283 nan 4.340 nan 0.000 0.263 210 L C 1.094 177.934 176.870 -0.050 0.000 1.122 210 L CA -0.498 54.345 54.840 0.005 0.000 0.804 210 L CB 0.996 43.069 42.059 0.024 0.000 1.150 210 L HN 0.727 8.704 8.230 -0.229 0.116 0.457 211 D N 1.574 121.962 120.400 -0.019 0.000 2.263 211 D HA -0.156 nan 4.640 nan 0.000 0.208 211 D C 0.612 176.892 176.300 -0.034 0.000 0.971 211 D CA 2.729 56.715 54.000 -0.023 0.000 0.867 211 D CB -0.398 40.397 40.800 -0.008 0.000 0.929 211 D HN 0.458 8.829 8.370 0.002 0.000 0.492 212 S N -2.317 113.359 115.700 -0.040 0.000 2.447 212 S HA -0.174 nan 4.470 nan 0.000 0.233 212 S C 0.889 175.456 174.600 -0.054 0.000 1.006 212 S CA 1.267 59.444 58.200 -0.039 0.000 0.957 212 S CB 0.699 63.877 63.200 -0.036 0.000 0.773 212 S HN -0.090 8.176 8.310 -0.036 0.023 0.507 213 G N 0.693 109.428 108.800 -0.108 0.000 2.229 213 G HA2 -0.213 nan 3.960 nan 0.000 0.189 213 G HA3 -0.213 nan 3.960 nan 0.000 0.189 213 G C -0.176 174.527 174.900 -0.328 0.000 1.000 213 G CA -0.462 44.539 45.100 -0.165 0.000 0.663 213 G HN -0.148 7.907 8.290 -0.119 0.164 0.493 214 G N -0.170 108.489 108.800 -0.235 0.000 2.588 214 G HA2 0.400 nan 3.960 nan 0.000 0.278 214 G HA3 0.400 nan 3.960 nan 0.000 0.278 214 G C -2.548 172.094 174.900 -0.430 0.000 1.307 214 G CA -0.761 44.234 45.100 -0.175 0.000 1.016 214 G HN -0.665 7.484 8.290 -0.142 0.056 0.503 215 F N -3.076 117.000 119.950 0.209 0.000 2.599 215 F HA 0.881 nan 4.527 nan 0.000 0.311 215 F C -1.661 174.341 175.800 0.338 0.000 1.076 215 F CA -1.150 56.984 58.000 0.224 0.000 0.937 215 F CB 4.747 43.858 39.000 0.185 0.000 1.282 215 F HN 0.378 8.893 8.300 0.359 0.000 0.460 216 Y N -5.068 115.465 120.300 0.388 0.000 2.624 216 Y HA 0.475 nan 4.550 nan 0.000 0.334 216 Y C -2.378 173.694 175.900 0.287 0.000 1.155 216 Y CA -0.973 57.316 58.100 0.316 0.000 1.046 216 Y CB 2.256 40.793 38.460 0.129 0.000 1.316 216 Y HN 0.569 8.901 8.280 0.086 0.000 0.457 217 I N -0.290 120.511 120.570 0.384 0.000 3.971 217 I HA 0.326 nan 4.170 nan 0.000 0.303 217 I C -0.111 176.227 176.117 0.369 0.000 1.233 217 I CA 0.391 61.839 61.300 0.246 0.000 1.346 217 I CB 1.719 39.766 38.000 0.077 0.000 1.273 217 I HN 0.548 9.082 8.210 0.538 0.000 0.448 218 T N -3.345 111.451 114.554 0.403 0.000 2.864 218 T HA 0.344 nan 4.350 nan 0.000 0.289 218 T C -0.106 174.680 174.700 0.144 0.000 1.082 218 T CA -1.510 60.747 62.100 0.262 0.000 1.009 218 T CB 2.496 71.476 68.868 0.188 0.000 1.234 218 T HN -0.516 7.988 8.240 0.440 0.000 0.526 219 S N -1.239 114.475 115.700 0.024 0.000 2.522 219 S HA -0.089 nan 4.470 nan 0.000 0.227 219 S C 0.755 175.303 174.600 -0.086 0.000 0.986 219 S CA 1.606 59.752 58.200 -0.090 0.000 0.929 219 S CB -0.017 63.137 63.200 -0.076 0.000 0.769 219 S HN 0.299 8.641 8.310 0.054 0.000 0.529 220 R N 2.139 122.616 120.500 -0.038 0.000 2.075 220 R HA -0.062 nan 4.340 nan 0.000 0.232 220 R C 0.227 176.433 176.300 -0.156 0.000 1.126 220 R CA 1.713 57.774 56.100 -0.064 0.000 0.963 220 R CB 0.699 30.998 30.300 -0.003 0.000 0.858 220 R HN -0.565 7.647 8.270 0.017 0.068 0.435 221 T N -0.597 113.831 114.554 -0.210 0.000 2.916 221 T HA 0.335 nan 4.350 nan 0.000 0.305 221 T C -2.454 171.895 174.700 -0.585 0.000 1.119 221 T CA -0.346 61.463 62.100 -0.485 0.000 1.008 221 T CB 2.371 70.774 68.868 -0.776 0.000 1.129 221 T HN -0.527 7.654 8.240 -0.099 0.000 0.480 222 Q N 0.482 119.827 119.800 -0.758 0.000 2.496 222 Q HA 0.722 nan 4.340 nan 0.000 0.286 222 Q C -1.689 173.740 176.000 -0.951 0.000 1.103 222 Q CA -1.355 54.088 55.803 -0.600 0.000 0.813 222 Q CB 2.895 31.520 28.738 -0.188 0.000 1.444 222 Q HN 0.056 7.915 8.270 -0.685 0.000 0.443 223 F N -2.333 117.668 119.950 0.086 0.000 2.601 223 F HA 0.268 nan 4.527 nan 0.000 0.309 223 F C -0.251 175.647 175.800 0.164 0.000 1.089 223 F CA -0.718 57.330 58.000 0.080 0.000 0.940 223 F CB 3.020 42.066 39.000 0.077 0.000 1.273 223 F HN 0.472 8.868 8.300 0.159 0.000 0.450 224 N N 1.716 120.597 118.700 0.302 0.000 2.515 224 N HA -0.099 nan 4.740 nan 0.000 0.185 224 N C -1.426 174.299 175.510 0.359 0.000 1.109 224 N CA 1.563 54.761 53.050 0.248 0.000 0.903 224 N CB 0.433 39.009 38.487 0.149 0.000 0.969 224 N HN 0.579 9.122 8.380 0.271 0.000 0.450 225 S N -4.589 111.349 115.700 0.396 0.000 2.567 225 S HA 0.099 nan 4.470 nan 0.000 0.270 225 S C -0.499 174.055 174.600 -0.077 0.000 1.152 225 S CA -0.774 57.572 58.200 0.244 0.000 0.835 225 S CB 2.285 65.565 63.200 0.133 0.000 1.115 225 S HN -0.940 7.547 8.310 0.396 0.061 0.459 226 L N 1.605 122.543 121.223 -0.476 0.000 2.083 226 L HA -0.360 nan 4.340 nan 0.000 0.209 226 L C 1.247 177.863 176.870 -0.424 0.000 1.083 226 L CA 3.616 58.116 54.840 -0.566 0.000 0.752 226 L CB -0.341 41.342 42.059 -0.627 0.000 0.899 226 L HN 0.571 8.468 8.230 -0.556 0.000 0.433 227 Q N -1.918 117.805 119.800 -0.129 0.000 2.096 227 Q HA -0.445 nan 4.340 nan 0.000 0.204 227 Q C 2.619 178.533 176.000 -0.144 0.000 0.982 227 Q CA 3.735 59.526 55.803 -0.020 0.000 0.850 227 Q CB -1.262 27.585 28.738 0.181 0.000 0.901 227 Q HN 0.109 8.359 8.270 -0.021 0.007 0.422 228 Q N -0.254 119.486 119.800 -0.099 0.000 2.172 228 Q HA -0.249 nan 4.340 nan 0.000 0.200 228 Q C 2.690 178.458 176.000 -0.387 0.000 0.964 228 Q CA 2.877 58.627 55.803 -0.089 0.000 0.855 228 Q CB -0.059 28.738 28.738 0.098 0.000 0.918 228 Q HN -0.232 8.013 8.270 -0.041 0.000 0.444 229 L N 0.259 121.099 121.223 -0.640 0.000 2.027 229 L HA -0.335 nan 4.340 nan 0.000 0.206 229 L C 1.433 177.920 176.870 -0.638 0.000 1.074 229 L CA 3.398 57.541 54.840 -1.162 0.000 0.745 229 L CB -0.007 41.656 42.059 -0.659 0.000 0.898 229 L HN -0.267 7.631 8.230 -0.404 0.089 0.433 230 V N -1.006 118.565 119.914 -0.573 0.000 2.295 230 V HA -0.518 nan 4.120 nan 0.000 0.246 230 V C 2.044 177.887 176.094 -0.418 0.000 1.049 230 V CA 4.363 66.307 62.300 -0.594 0.000 1.024 230 V CB -1.185 30.081 31.823 -0.928 0.000 0.648 230 V HN 0.280 8.102 8.190 -0.613 0.000 0.447 231 A N -0.212 122.425 122.820 -0.305 0.000 1.908 231 A HA -0.346 nan 4.320 nan 0.000 0.218 231 A C 1.532 178.997 177.584 -0.197 0.000 1.181 231 A CA 3.269 55.197 52.037 -0.183 0.000 0.627 231 A CB -0.742 18.204 19.000 -0.090 0.000 0.818 231 A HN 0.083 8.045 8.150 -0.314 0.000 0.445 232 Y N -0.360 119.729 120.300 -0.352 0.000 2.114 232 Y HA -0.446 nan 4.550 nan 0.000 0.284 232 Y C 2.384 178.072 175.900 -0.352 0.000 1.143 232 Y CA 4.034 61.937 58.100 -0.329 0.000 1.135 232 Y CB 0.345 38.543 38.460 -0.437 0.000 0.980 232 Y HN -0.373 7.769 8.280 -0.229 0.000 0.499 233 Y N -3.263 116.906 120.300 -0.219 0.000 2.616 233 Y HA -0.264 nan 4.550 nan 0.000 0.296 233 Y C 1.960 177.633 175.900 -0.378 0.000 1.154 233 Y CA 2.706 60.641 58.100 -0.274 0.000 1.325 233 Y CB -1.178 37.125 38.460 -0.263 0.000 1.007 233 Y HN 0.229 8.390 8.280 -0.199 0.000 0.542 234 S N 0.754 116.283 115.700 -0.286 0.000 2.414 234 S HA -0.144 nan 4.470 nan 0.000 0.227 234 S C 0.681 175.098 174.600 -0.305 0.000 1.022 234 S CA 3.310 61.349 58.200 -0.269 0.000 0.958 234 S CB -0.331 62.737 63.200 -0.219 0.000 0.797 234 S HN -0.054 7.915 8.310 -0.299 0.163 0.493 235 K N -1.402 118.708 120.400 -0.484 0.000 2.356 235 K HA 0.010 nan 4.320 nan 0.000 0.195 235 K C -0.016 175.987 176.600 -0.996 0.000 1.037 235 K CA 0.949 56.794 56.287 -0.737 0.000 1.014 235 K CB 1.294 33.230 32.500 -0.941 0.000 0.815 235 K HN -0.381 7.425 8.250 -0.513 0.136 0.507 236 H N -1.346 117.473 119.070 -0.418 0.000 3.042 236 H HA 0.208 nan 4.556 nan 0.000 0.345 236 H C -1.059 174.205 175.328 -0.107 0.000 1.052 236 H CA -0.846 55.015 56.048 -0.312 0.000 1.311 236 H CB 2.089 31.580 29.762 -0.453 0.000 1.810 236 H HN -0.591 7.258 8.280 -0.545 0.105 0.505 237 A N 3.305 126.161 122.820 0.060 0.000 1.873 237 A HA -0.162 nan 4.320 nan 0.000 0.215 237 A C -0.335 177.391 177.584 0.236 0.000 1.186 237 A CA 1.639 53.729 52.037 0.090 0.000 0.616 237 A CB 0.420 19.410 19.000 -0.018 0.000 0.823 237 A HN 0.381 8.536 8.150 0.009 0.000 0.442 238 D N -4.249 116.268 120.400 0.196 0.000 2.740 238 D HA -0.338 nan 4.640 nan 0.000 0.231 238 D C 0.005 176.427 176.300 0.204 0.000 1.194 238 D CA 0.932 55.066 54.000 0.222 0.000 0.673 238 D CB -1.358 39.640 40.800 0.331 0.000 0.995 238 D HN 0.132 8.580 8.370 0.130 0.000 0.411 239 G N -5.557 103.306 108.800 0.105 0.000 2.279 239 G HA2 -0.326 nan 3.960 nan 0.000 0.223 239 G HA3 -0.326 nan 3.960 nan 0.000 0.223 239 G C -0.629 174.270 174.900 -0.003 0.000 1.015 239 G CA -0.341 44.798 45.100 0.065 0.000 0.621 239 G HN -0.064 8.277 8.290 0.084 0.000 0.506 240 L N 0.802 121.951 121.223 -0.123 0.000 2.473 240 L HA 0.069 nan 4.340 nan 0.000 0.268 240 L C 1.413 178.282 176.870 -0.001 0.000 1.215 240 L CA -0.192 54.486 54.840 -0.270 0.000 0.823 240 L CB 0.527 42.292 42.059 -0.491 0.000 1.099 240 L HN -0.503 7.521 8.230 -0.066 0.167 0.483 241 C N -3.249 116.140 119.300 0.148 0.000 2.419 241 C HA -0.213 nan 4.460 nan 0.000 0.281 241 C C -0.651 174.435 174.990 0.159 0.000 1.336 241 C CA 0.428 59.543 59.018 0.161 0.000 1.770 241 C CB -0.103 27.753 27.740 0.193 0.000 1.929 241 C HN 0.210 8.624 8.230 0.306 0.000 0.509 242 H N -1.872 117.211 119.070 0.021 0.000 3.068 242 H HA 0.132 nan 4.556 nan 0.000 0.342 242 H C -1.853 173.459 175.328 -0.027 0.000 1.284 242 H CA -1.195 54.860 56.048 0.011 0.000 1.181 242 H CB 2.142 31.922 29.762 0.030 0.000 1.898 242 H HN -0.729 7.570 8.280 0.096 0.039 0.540 243 R N 1.588 121.921 120.500 -0.278 0.000 2.640 243 R HA -0.102 nan 4.340 nan 0.000 0.270 243 R C -0.097 176.228 176.300 0.042 0.000 1.024 243 R CA 0.418 56.435 56.100 -0.139 0.000 1.085 243 R CB 0.450 30.606 30.300 -0.241 0.000 0.963 243 R HN 0.110 7.934 8.270 -0.743 0.000 0.426 244 L N 5.163 126.324 121.223 -0.104 0.000 2.418 244 L HA -0.095 nan 4.340 nan 0.000 0.274 244 L C 0.130 177.019 176.870 0.031 0.000 1.135 244 L CA 0.971 55.709 54.840 -0.170 0.000 0.870 244 L CB -0.614 40.958 42.059 -0.812 0.000 1.154 244 L HN 0.443 8.457 8.230 -0.169 0.114 0.462 245 T N 0.268 114.950 114.554 0.214 0.000 3.571 245 T HA 0.132 nan 4.350 nan 0.000 0.217 245 T C 0.531 175.383 174.700 0.253 0.000 0.925 245 T CA 0.079 62.296 62.100 0.195 0.000 1.376 245 T CB 0.818 69.781 68.868 0.157 0.000 1.375 245 T HN 0.468 8.742 8.240 0.270 0.128 0.404 246 T N 5.230 119.907 114.554 0.204 0.000 2.856 246 T HA 0.161 nan 4.350 nan 0.000 0.292 246 T C -0.820 173.910 174.700 0.051 0.000 0.980 246 T CA 0.721 62.898 62.100 0.128 0.000 1.091 246 T CB 0.601 69.499 68.868 0.051 0.000 0.936 246 T HN -0.002 8.337 8.240 0.166 0.000 0.503 247 V N 4.492 124.364 119.914 -0.069 0.000 2.521 247 V HA -0.006 nan 4.120 nan 0.000 0.286 247 V C 0.616 176.590 176.094 -0.200 0.000 1.034 247 V CA 0.051 62.124 62.300 -0.378 0.000 1.045 247 V CB -0.077 31.680 31.823 -0.110 0.000 0.974 247 V HN 0.313 8.528 8.190 0.041 0.000 0.480 248 C N 10.547 129.687 119.300 -0.266 0.000 2.437 248 C HA -0.018 nan 4.460 nan 0.000 0.399 248 C C -1.157 173.892 174.990 0.098 0.000 1.478 248 C CA -0.262 58.678 59.018 -0.129 0.000 1.538 248 C CB -0.650 26.871 27.740 -0.365 0.000 2.506 248 C HN 0.351 8.280 8.230 -0.502 0.000 0.603 249 P HA 0.000 nan 4.420 nan 0.000 0.216 249 P CA 0.000 63.167 63.100 0.111 0.000 0.800 249 P CB 0.000 31.727 31.700 0.045 0.000 0.726