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 1lpl_1_A DATA FIRST_RESID 135 DATA SEQUENCE SDKLNEEAAK NIMVGNRCEV TVGAQMARRG EVAYVGATKF KEGVWVGVKY DATA SEQUENCE DEPVGKNDGS VAGVRYFDCD PKYGGFVRPV DVKVGDFPEL SIDEI 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 135 S HA 0.000 nan 4.470 nan 0.000 0.327 135 S C 0.000 174.569 174.600 -0.051 0.000 1.055 135 S CA 0.000 58.170 58.200 -0.051 0.000 1.107 135 S CB 0.000 63.182 63.200 -0.030 0.000 0.593 136 D N 2.350 122.711 120.400 -0.066 0.000 2.368 136 D HA 0.171 4.812 4.640 0.000 0.000 0.240 136 D C 1.259 177.528 176.300 -0.052 0.000 1.169 136 D CA 0.120 54.087 54.000 -0.055 0.000 0.906 136 D CB 1.133 41.896 40.800 -0.061 0.000 1.187 136 D HN 0.405 nan 8.370 nan 0.000 0.435 137 K N 2.132 122.509 120.400 -0.039 0.000 2.137 137 K HA -0.074 4.246 4.320 0.000 0.000 0.202 137 K C 1.975 178.553 176.600 -0.036 0.000 1.052 137 K CA 0.557 56.824 56.287 -0.033 0.000 0.961 137 K CB -0.509 31.977 32.500 -0.024 0.000 0.741 137 K HN 0.234 nan 8.250 nan 0.000 0.452 138 L N 2.561 123.761 121.223 -0.037 0.000 2.012 138 L HA -0.163 4.178 4.340 0.000 0.000 0.210 138 L C 2.260 179.101 176.870 -0.048 0.000 1.073 138 L CA 1.622 56.440 54.840 -0.036 0.000 0.748 138 L CB -0.967 41.072 42.059 -0.033 0.000 0.891 138 L HN 0.234 nan 8.230 nan 0.000 0.431 139 N N -0.630 118.029 118.700 -0.069 0.000 2.309 139 N HA -0.147 4.593 4.740 0.000 0.000 0.182 139 N C 1.763 177.227 175.510 -0.077 0.000 1.018 139 N CA 0.806 53.801 53.050 -0.092 0.000 0.876 139 N CB -0.040 38.359 38.487 -0.147 0.000 0.972 139 N HN 0.411 nan 8.380 nan 0.000 0.434 140 E N 0.920 121.081 120.200 -0.064 0.000 2.106 140 E HA -0.102 4.248 4.350 0.000 0.000 0.192 140 E C 1.599 178.177 176.600 -0.037 0.000 0.984 140 E CA 0.666 57.036 56.400 -0.050 0.000 0.806 140 E CB 0.066 29.741 29.700 -0.042 0.000 0.750 140 E HN 0.342 nan 8.360 nan 0.000 0.458 141 E N 0.896 121.076 120.200 -0.033 0.000 2.016 141 E HA -0.061 4.289 4.350 0.000 0.000 0.190 141 E C 2.065 178.653 176.600 -0.021 0.000 0.985 141 E CA 1.015 57.401 56.400 -0.023 0.000 0.802 141 E CB -0.401 29.288 29.700 -0.019 0.000 0.762 141 E HN 0.162 nan 8.360 nan 0.000 0.448 142 A N 1.155 123.961 122.820 -0.024 0.000 2.084 142 A HA -0.166 4.154 4.320 0.000 0.000 0.221 142 A C 2.240 179.813 177.584 -0.019 0.000 1.161 142 A CA 2.144 54.169 52.037 -0.019 0.000 0.653 142 A CB -0.421 18.564 19.000 -0.024 0.000 0.802 142 A HN 0.256 nan 8.150 nan 0.000 0.457 143 A N -1.247 121.557 122.820 -0.028 0.000 2.081 143 A HA 0.073 4.393 4.320 0.000 0.000 0.214 143 A C 2.006 179.577 177.584 -0.020 0.000 1.158 143 A CA 1.091 53.113 52.037 -0.025 0.000 0.724 143 A CB -0.238 18.740 19.000 -0.036 0.000 0.826 143 A HN 0.281 nan 8.150 nan 0.000 0.463 144 K N 0.663 121.052 120.400 -0.019 0.000 2.052 144 K HA -0.206 4.114 4.320 0.000 0.000 0.215 144 K C 0.966 177.558 176.600 -0.012 0.000 1.053 144 K CA 2.171 58.448 56.287 -0.016 0.000 0.934 144 K CB -0.438 32.054 32.500 -0.013 0.000 0.717 144 K HN 0.651 nan 8.250 nan 0.000 0.450 145 N N -0.388 118.308 118.700 -0.007 0.000 2.280 145 N HA 0.135 4.875 4.740 0.000 0.000 0.192 145 N C -0.209 175.300 175.510 -0.001 0.000 1.109 145 N CA -0.237 52.811 53.050 -0.003 0.000 0.855 145 N CB 0.458 38.947 38.487 0.004 0.000 0.974 145 N HN 0.079 nan 8.380 nan 0.000 0.482 146 I N 2.118 122.685 120.570 -0.006 0.000 2.379 146 I HA 0.108 4.279 4.170 0.000 0.000 0.290 146 I C -0.294 175.812 176.117 -0.018 0.000 1.063 146 I CA 0.150 61.446 61.300 -0.007 0.000 1.351 146 I CB 0.458 38.453 38.000 -0.008 0.000 1.410 146 I HN -0.061 nan 8.210 nan 0.000 0.505 147 M N 6.320 125.909 119.600 -0.017 0.000 2.456 147 M HA 0.383 4.863 4.480 0.000 0.000 0.324 147 M C -0.320 175.959 176.300 -0.036 0.000 1.124 147 M CA -0.996 54.288 55.300 -0.027 0.000 0.959 147 M CB 1.594 34.183 32.600 -0.019 0.000 1.692 147 M HN 0.082 nan 8.290 nan 0.000 0.444 148 V N 2.522 122.407 119.914 -0.048 0.000 2.694 148 V HA 0.327 4.447 4.120 0.000 0.000 0.306 148 V C 1.379 177.448 176.094 -0.042 0.000 1.054 148 V CA 1.947 64.213 62.300 -0.057 0.000 1.161 148 V CB 0.299 32.089 31.823 -0.056 0.000 0.916 148 V HN 1.183 nan 8.190 nan 0.000 0.490 149 G N 3.778 112.550 108.800 -0.048 0.000 2.254 149 G HA2 -0.239 3.721 3.960 0.000 0.000 0.225 149 G HA3 -0.239 3.721 3.960 0.000 0.000 0.225 149 G C 0.214 175.101 174.900 -0.022 0.000 1.003 149 G CA 0.150 45.231 45.100 -0.031 0.000 0.622 149 G HN 0.673 nan 8.290 nan 0.000 0.507 150 N N 1.383 120.071 118.700 -0.019 0.000 2.454 150 N HA 0.348 5.088 4.740 0.000 0.000 0.254 150 N C 0.494 176.012 175.510 0.013 0.000 1.228 150 N CA -0.317 52.736 53.050 0.005 0.000 0.900 150 N CB 0.374 38.869 38.487 0.013 0.000 1.089 150 N HN 0.124 nan 8.380 nan 0.000 0.449 151 R N 1.135 121.670 120.500 0.058 0.000 2.582 151 R HA 0.385 4.725 4.340 0.000 0.000 0.271 151 R C -0.151 176.238 176.300 0.149 0.000 1.078 151 R CA -0.246 55.910 56.100 0.093 0.000 1.127 151 R CB 0.264 30.645 30.300 0.134 0.000 1.038 151 R HN 0.778 nan 8.270 nan 0.000 0.500 152 C N -1.439 117.902 119.300 0.067 0.000 3.320 152 C HA 0.598 5.058 4.460 0.000 0.000 0.335 152 C C -0.808 173.950 174.990 -0.387 0.000 1.430 152 C CA -0.955 57.999 59.018 -0.108 0.000 1.271 152 C CB 1.976 29.649 27.740 -0.112 0.000 1.609 152 C HN 0.860 nan 8.230 nan 0.000 0.457 153 E N 0.762 120.543 120.200 -0.699 0.000 2.241 153 E HA 0.636 4.986 4.350 0.000 0.000 0.263 153 E C -1.582 174.842 176.600 -0.294 0.000 0.882 153 E CA -0.385 55.657 56.400 -0.597 0.000 0.769 153 E CB 2.096 31.162 29.700 -1.056 0.000 1.185 153 E HN 0.665 nan 8.360 nan 0.000 0.415 154 V N 3.478 123.336 119.914 -0.094 0.000 2.427 154 V HA 0.399 4.519 4.120 0.000 0.000 0.286 154 V C 0.004 176.104 176.094 0.009 0.000 1.034 154 V CA -0.466 61.837 62.300 0.005 0.000 0.893 154 V CB 1.528 33.448 31.823 0.161 0.000 0.982 154 V HN 0.821 nan 8.190 nan 0.000 0.452 155 T N 1.400 115.955 114.554 0.001 0.000 3.068 155 T HA 0.416 4.766 4.350 0.000 0.000 0.364 155 T C -0.684 174.028 174.700 0.020 0.000 1.161 155 T CA -0.527 61.574 62.100 0.002 0.000 1.155 155 T CB 1.004 69.865 68.868 -0.012 0.000 1.060 155 T HN 0.562 nan 8.240 nan 0.000 0.513 156 V N 3.880 123.814 119.914 0.034 0.000 2.318 156 V HA 0.718 4.838 4.120 0.000 0.000 0.271 156 V C 0.957 177.069 176.094 0.029 0.000 1.030 156 V CA 1.318 63.645 62.300 0.045 0.000 0.844 156 V CB -0.169 31.701 31.823 0.078 0.000 1.015 156 V HN 1.469 nan 8.190 nan 0.000 0.460 157 G N 5.913 114.728 108.800 0.025 0.000 2.561 157 G HA2 -0.235 3.726 3.960 0.000 0.000 0.289 157 G HA3 -0.235 3.726 3.960 0.000 0.000 0.289 157 G C 1.053 175.959 174.900 0.010 0.000 1.169 157 G CA 0.602 45.713 45.100 0.018 0.000 0.980 157 G HN 1.977 nan 8.290 nan 0.000 0.550 158 A N -0.459 122.365 122.820 0.006 0.000 1.929 158 A HA 0.255 4.575 4.320 0.000 0.000 0.216 158 A C 1.473 179.054 177.584 -0.005 0.000 1.176 158 A CA 1.926 53.964 52.037 0.001 0.000 0.628 158 A CB -0.482 18.517 19.000 -0.001 0.000 0.816 158 A HN 0.841 nan 8.150 nan 0.000 0.444 159 Q N -0.970 118.825 119.800 -0.008 0.000 2.475 159 Q HA -0.085 4.255 4.340 0.000 0.000 0.375 159 Q C -0.068 175.919 176.000 -0.021 0.000 1.282 159 Q CA 0.379 56.170 55.803 -0.020 0.000 1.078 159 Q CB 0.115 28.839 28.738 -0.024 0.000 1.227 159 Q HN 0.564 nan 8.270 nan 0.000 0.444 160 M N 1.783 121.364 119.600 -0.032 0.000 2.217 160 M HA 0.237 4.717 4.480 0.000 0.000 0.354 160 M C -0.632 175.648 176.300 -0.033 0.000 1.225 160 M CA 0.303 55.586 55.300 -0.028 0.000 1.137 160 M CB 0.814 33.394 32.600 -0.033 0.000 1.576 160 M HN 0.584 nan 8.290 nan 0.000 0.461 161 A N 5.776 128.583 122.820 -0.021 0.000 2.584 161 A HA 0.243 4.564 4.320 0.000 0.000 0.239 161 A C -0.228 177.342 177.584 -0.023 0.000 1.043 161 A CA 0.409 52.432 52.037 -0.023 0.000 0.756 161 A CB -0.094 18.893 19.000 -0.022 0.000 0.963 161 A HN 0.885 nan 8.150 nan 0.000 0.511 162 R N 1.630 122.127 120.500 -0.005 0.000 2.621 162 R HA 0.490 4.830 4.340 0.000 0.000 0.292 162 R C -0.495 175.873 176.300 0.115 0.000 0.969 162 R CA -0.604 55.517 56.100 0.035 0.000 0.887 162 R CB 2.257 32.517 30.300 -0.065 0.000 1.180 162 R HN 0.848 nan 8.270 nan 0.000 0.450 163 R N 0.598 121.167 120.500 0.114 0.000 2.643 163 R HA 0.760 5.100 4.340 0.000 0.000 0.272 163 R C 0.019 176.406 176.300 0.145 0.000 0.995 163 R CA -0.740 55.405 56.100 0.075 0.000 1.032 163 R CB 1.920 32.260 30.300 0.068 0.000 1.126 163 R HN 0.802 nan 8.270 nan 0.000 0.505 164 G N 0.028 108.852 108.800 0.039 0.000 2.450 164 G HA2 0.124 4.085 3.960 0.000 0.000 0.273 164 G HA3 0.124 4.085 3.960 0.000 0.000 0.273 164 G C -1.758 173.109 174.900 -0.055 0.000 1.221 164 G CA -0.530 44.569 45.100 -0.003 0.000 0.900 164 G HN 0.493 nan 8.290 nan 0.000 0.483 165 E N -0.456 119.676 120.200 -0.113 0.000 2.266 165 E HA 0.554 4.904 4.350 0.000 0.000 0.268 165 E C -0.833 175.650 176.600 -0.195 0.000 0.879 165 E CA -0.696 55.640 56.400 -0.107 0.000 0.762 165 E CB 2.497 32.155 29.700 -0.070 0.000 1.199 165 E HN 0.299 nan 8.360 nan 0.000 0.422 166 V N 3.516 123.335 119.914 -0.159 0.000 2.485 166 V HA 0.152 4.272 4.120 0.000 0.000 0.287 166 V C 0.843 176.797 176.094 -0.234 0.000 1.022 166 V CA 0.971 63.153 62.300 -0.196 0.000 1.067 166 V CB 0.714 32.471 31.823 -0.111 0.000 0.967 166 V HN 0.834 nan 8.190 nan 0.000 0.479 167 A N 4.793 127.368 122.820 -0.409 0.000 2.324 167 A HA 0.408 4.728 4.320 0.000 0.000 0.220 167 A C 0.126 177.593 177.584 -0.195 0.000 1.209 167 A CA 0.182 51.967 52.037 -0.420 0.000 0.918 167 A CB 0.324 18.797 19.000 -0.877 0.000 0.959 167 A HN 0.779 nan 8.150 nan 0.000 0.507 168 Y N -1.413 118.711 120.300 -0.293 0.000 2.521 168 Y HA 0.475 5.025 4.550 0.000 0.000 0.328 168 Y C -1.884 174.045 175.900 0.049 0.000 1.151 168 Y CA -1.037 57.051 58.100 -0.020 0.000 1.054 168 Y CB 1.641 40.209 38.460 0.179 0.000 1.338 168 Y HN -0.043 nan 8.280 nan 0.000 0.453 169 V N 4.991 124.772 119.914 -0.222 0.000 2.668 169 V HA 0.964 5.085 4.120 0.000 0.000 0.304 169 V C 0.016 176.019 176.094 -0.153 0.000 1.071 169 V CA 0.004 62.277 62.300 -0.046 0.000 0.894 169 V CB 1.016 32.805 31.823 -0.056 0.000 1.008 169 V HN 1.343 nan 8.190 nan 0.000 0.425 170 G N 3.012 111.868 108.800 0.093 0.000 2.302 170 G HA2 0.555 4.515 3.960 0.000 0.000 0.276 170 G HA3 0.555 4.515 3.960 0.000 0.000 0.276 170 G C -0.446 174.606 174.900 0.254 0.000 1.316 170 G CA 0.031 45.186 45.100 0.092 0.000 0.988 170 G HN 1.460 nan 8.290 nan 0.000 0.479 171 A N -0.500 122.429 122.820 0.182 0.000 2.386 171 A HA 0.864 5.185 4.320 0.000 0.000 0.248 171 A C 0.963 178.643 177.584 0.160 0.000 1.082 171 A CA 1.379 53.510 52.037 0.156 0.000 0.789 171 A CB 0.292 19.342 19.000 0.083 0.000 1.025 171 A HN 2.370 nan 8.150 nan 0.000 0.490 172 T N -1.424 113.073 114.554 -0.095 0.000 2.742 172 T HA 0.512 4.863 4.350 0.000 0.000 0.282 172 T C 0.442 174.958 174.700 -0.307 0.000 1.025 172 T CA -0.606 61.264 62.100 -0.385 0.000 1.020 172 T CB 1.241 69.223 68.868 -1.477 0.000 1.317 172 T HN 0.491 nan 8.240 nan 0.000 0.538 173 K N -0.480 119.805 120.400 -0.192 0.000 2.323 173 K HA 0.202 4.522 4.320 0.000 0.000 0.197 173 K C 1.561 178.085 176.600 -0.127 0.000 1.043 173 K CA 0.583 56.827 56.287 -0.072 0.000 0.997 173 K CB -0.200 32.347 32.500 0.078 0.000 0.807 173 K HN 0.642 nan 8.250 nan 0.000 0.497 174 F N 0.512 120.360 119.950 -0.170 0.000 2.416 174 F HA 0.260 4.787 4.527 0.000 0.000 0.296 174 F C 0.471 176.173 175.800 -0.162 0.000 1.099 174 F CA -0.059 57.818 58.000 -0.205 0.000 1.427 174 F CB 0.056 38.855 39.000 -0.334 0.000 1.079 174 F HN -0.299 nan 8.300 nan 0.000 0.536 175 K N 1.247 121.386 120.400 -0.435 0.000 2.557 175 K HA 0.120 4.440 4.320 0.000 0.000 0.261 175 K C -0.646 176.016 176.600 0.103 0.000 0.932 175 K CA -0.821 55.460 56.287 -0.010 0.000 0.829 175 K CB 1.668 34.345 32.500 0.294 0.000 1.358 175 K HN 0.131 nan 8.250 nan 0.000 0.430 176 E N 1.833 122.107 120.200 0.123 0.000 2.428 176 E HA 0.380 4.730 4.350 0.000 0.000 0.257 176 E C 0.469 177.123 176.600 0.089 0.000 1.197 176 E CA 0.455 56.905 56.400 0.083 0.000 0.974 176 E CB 0.448 30.174 29.700 0.043 0.000 0.976 176 E HN 0.808 nan 8.360 nan 0.000 0.463 177 G N -0.593 108.200 108.800 -0.011 0.000 2.660 177 G HA2 -0.154 3.806 3.960 0.000 0.000 0.247 177 G HA3 -0.154 3.806 3.960 0.000 0.000 0.247 177 G C -0.732 174.051 174.900 -0.194 0.000 1.328 177 G CA -0.356 44.664 45.100 -0.133 0.000 0.884 177 G HN 0.622 nan 8.290 nan 0.000 0.531 178 V N -0.107 119.624 119.914 -0.305 0.000 2.567 178 V HA 0.721 4.841 4.120 0.000 0.000 0.289 178 V C -0.131 175.667 176.094 -0.492 0.000 1.049 178 V CA 0.070 62.232 62.300 -0.231 0.000 0.969 178 V CB 1.341 33.080 31.823 -0.140 0.000 0.995 178 V HN 0.675 nan 8.190 nan 0.000 0.471 179 W N 1.899 123.251 121.300 0.088 0.000 2.915 179 W HA 0.705 5.365 4.660 0.000 0.000 0.337 179 W C -0.975 175.737 176.519 0.321 0.000 1.102 179 W CA -0.733 56.730 57.345 0.196 0.000 1.224 179 W CB 2.134 31.667 29.460 0.121 0.000 1.416 179 W HN 0.287 nan 8.180 nan 0.000 0.503 180 V N 2.813 123.048 119.914 0.536 0.000 2.357 180 V HA 0.670 4.790 4.120 0.000 0.000 0.284 180 V C 0.361 176.620 176.094 0.275 0.000 1.018 180 V CA -0.811 61.688 62.300 0.331 0.000 0.841 180 V CB 0.962 32.861 31.823 0.127 0.000 0.991 180 V HN 0.686 nan 8.190 nan 0.000 0.437 181 G N 3.658 112.498 108.800 0.068 0.000 2.338 181 G HA2 0.562 4.522 3.960 0.000 0.000 0.298 181 G HA3 0.562 4.522 3.960 0.000 0.000 0.298 181 G C -0.827 173.661 174.900 -0.686 0.000 1.140 181 G CA -0.276 44.437 45.100 -0.645 0.000 0.860 181 G HN 0.536 nan 8.290 nan 0.000 0.470 182 V N 2.347 121.874 119.914 -0.645 0.000 2.604 182 V HA 0.407 4.527 4.120 0.000 0.000 0.305 182 V C 0.080 175.799 176.094 -0.624 0.000 1.043 182 V CA -1.004 60.906 62.300 -0.651 0.000 0.888 182 V CB 2.052 33.454 31.823 -0.702 0.000 0.995 182 V HN 0.740 nan 8.190 nan 0.000 0.429 183 K N 3.843 123.962 120.400 -0.467 0.000 2.266 183 K HA 0.412 4.733 4.320 0.000 0.000 0.274 183 K C -1.113 175.415 176.600 -0.120 0.000 1.090 183 K CA -0.432 55.769 56.287 -0.143 0.000 0.925 183 K CB 0.331 32.787 32.500 -0.074 0.000 1.225 183 K HN 0.568 nan 8.250 nan 0.000 0.458 184 Y N 1.663 122.045 120.300 0.136 0.000 2.357 184 Y HA -0.071 4.480 4.550 0.000 0.000 0.340 184 Y C 1.403 177.431 175.900 0.214 0.000 1.260 184 Y CA -0.007 58.168 58.100 0.125 0.000 1.425 184 Y CB 0.649 39.153 38.460 0.074 0.000 1.326 184 Y HN 0.644 nan 8.280 nan 0.000 0.580 185 D N 0.630 121.231 120.400 0.336 0.000 2.149 185 D HA -0.055 4.585 4.640 0.000 0.000 0.201 185 D C -0.008 176.495 176.300 0.337 0.000 0.972 185 D CA 1.244 55.399 54.000 0.258 0.000 0.835 185 D CB 0.181 41.081 40.800 0.166 0.000 0.966 185 D HN 0.655 nan 8.370 nan 0.000 0.476 186 E N -0.191 120.152 120.200 0.238 0.000 2.264 186 E HA 0.283 4.633 4.350 0.000 0.000 0.260 186 E C -2.311 174.084 176.600 -0.342 0.000 0.961 186 E CA -1.951 54.495 56.400 0.076 0.000 0.834 186 E CB 1.723 31.410 29.700 -0.022 0.000 1.230 186 E HN -0.131 nan 8.360 nan 0.000 0.412 187 P HA 0.005 nan 4.420 nan 0.000 0.225 187 P C 0.257 177.268 177.300 -0.483 0.000 1.768 187 P CA 0.198 62.675 63.100 -1.039 0.000 0.943 187 P CB -0.366 30.863 31.700 -0.785 0.000 1.936 188 V N -2.055 117.608 119.914 -0.419 0.000 3.376 188 V HA 0.474 4.594 4.120 0.000 0.000 0.313 188 V C 0.883 176.704 176.094 -0.456 0.000 1.393 188 V CA -0.044 62.016 62.300 -0.401 0.000 1.125 188 V CB 0.063 31.624 31.823 -0.436 0.000 1.037 188 V HN 0.177 nan 8.190 nan 0.000 0.440 189 G N 0.459 109.094 108.800 -0.274 0.000 2.583 189 G HA2 0.478 4.438 3.960 0.000 0.000 0.280 189 G HA3 0.478 4.438 3.960 0.000 0.000 0.280 189 G C 0.342 175.227 174.900 -0.025 0.000 1.376 189 G CA -0.539 44.535 45.100 -0.045 0.000 1.043 189 G HN 0.221 nan 8.290 nan 0.000 0.538 190 K N -0.630 119.798 120.400 0.046 0.000 2.402 190 K HA 0.145 4.465 4.320 0.000 0.000 0.203 190 K C -0.049 176.552 176.600 0.002 0.000 1.077 190 K CA 0.048 56.338 56.287 0.004 0.000 1.051 190 K CB 0.569 33.069 32.500 -0.001 0.000 0.907 190 K HN 0.620 nan 8.250 nan 0.000 0.554 191 N N -0.188 118.530 118.700 0.030 0.000 2.972 191 N HA 0.032 4.772 4.740 0.000 0.000 0.262 191 N C -0.931 174.577 175.510 -0.004 0.000 1.478 191 N CA -0.728 52.319 53.050 -0.006 0.000 0.841 191 N CB 0.487 38.957 38.487 -0.028 0.000 1.512 191 N HN -0.175 nan 8.380 nan 0.000 0.548 192 D N -2.338 118.025 120.400 -0.062 0.000 2.501 192 D HA 0.264 4.904 4.640 0.000 0.000 0.226 192 D C 0.824 176.976 176.300 -0.248 0.000 1.198 192 D CA 0.145 54.106 54.000 -0.065 0.000 0.830 192 D CB -0.538 40.242 40.800 -0.033 0.000 1.014 192 D HN 1.056 nan 8.370 nan 0.000 0.496 193 G N 0.269 108.748 108.800 -0.536 0.000 2.195 193 G HA2 -0.224 3.736 3.960 0.000 0.000 0.224 193 G HA3 -0.224 3.736 3.960 0.000 0.000 0.224 193 G C 0.214 174.774 174.900 -0.567 0.000 0.990 193 G CA 0.194 44.529 45.100 -1.274 0.000 0.639 193 G HN 0.916 nan 8.290 nan 0.000 0.514 194 S N -0.894 114.682 115.700 -0.206 0.000 2.542 194 S HA 0.851 5.322 4.470 0.000 0.000 0.293 194 S C -0.707 173.928 174.600 0.059 0.000 1.089 194 S CA -0.332 57.864 58.200 -0.007 0.000 0.961 194 S CB 3.222 66.375 63.200 -0.078 0.000 1.062 194 S HN 1.109 nan 8.310 nan 0.000 0.483 195 V N 1.867 121.874 119.914 0.155 0.000 2.709 195 V HA 0.785 4.905 4.120 0.000 0.000 0.308 195 V C 0.703 176.816 176.094 0.032 0.000 1.062 195 V CA -0.184 62.122 62.300 0.009 0.000 0.901 195 V CB 0.981 32.664 31.823 -0.234 0.000 1.003 195 V HN 2.023 nan 8.190 nan 0.000 0.425 196 A N 3.513 126.312 122.820 -0.035 0.000 2.799 196 A HA 0.001 4.321 4.320 0.000 0.000 0.287 196 A C 1.779 179.355 177.584 -0.013 0.000 1.484 196 A CA 1.585 53.611 52.037 -0.017 0.000 0.813 196 A CB -1.591 17.415 19.000 0.011 0.000 1.009 196 A HN 2.781 nan 8.150 nan 0.000 0.545 197 G N -3.982 104.802 108.800 -0.027 0.000 2.179 197 G HA2 -0.025 3.935 3.960 0.000 0.000 0.260 197 G HA3 -0.025 3.935 3.960 0.000 0.000 0.260 197 G C 0.305 175.160 174.900 -0.075 0.000 0.977 197 G CA 0.525 45.599 45.100 -0.044 0.000 0.641 197 G HN 1.851 nan 8.290 nan 0.000 0.533 198 V N 1.072 120.927 119.914 -0.097 0.000 2.370 198 V HA 0.568 4.689 4.120 0.000 0.000 0.279 198 V C 0.756 176.625 176.094 -0.375 0.000 1.029 198 V CA -0.697 61.450 62.300 -0.255 0.000 0.870 198 V CB 1.511 33.136 31.823 -0.329 0.000 0.984 198 V HN 0.475 nan 8.190 nan 0.000 0.451 199 R N 3.042 123.336 120.500 -0.345 0.000 2.265 199 R HA 0.322 4.662 4.340 0.000 0.000 0.314 199 R C -0.370 175.711 176.300 -0.365 0.000 1.053 199 R CA 0.025 55.969 56.100 -0.260 0.000 0.931 199 R CB 0.525 30.742 30.300 -0.138 0.000 1.024 199 R HN 0.701 nan 8.270 nan 0.000 0.457 200 Y N 4.120 124.415 120.300 -0.009 0.000 2.559 200 Y HA 0.222 4.772 4.550 0.000 0.000 0.279 200 Y C -0.010 176.078 175.900 0.314 0.000 1.117 200 Y CA 0.154 58.314 58.100 0.101 0.000 1.263 200 Y CB 0.445 38.956 38.460 0.085 0.000 1.230 200 Y HN 0.564 nan 8.280 nan 0.000 0.528 201 F N -2.982 117.099 119.950 0.219 0.000 2.789 201 F HA 0.608 5.136 4.527 0.000 0.000 0.319 201 F C -1.605 174.245 175.800 0.082 0.000 1.168 201 F CA -1.736 56.355 58.000 0.151 0.000 0.934 201 F CB 0.996 40.078 39.000 0.137 0.000 1.375 201 F HN -0.409 nan 8.300 nan 0.000 0.480 202 D N 1.138 121.710 120.400 0.287 0.000 2.256 202 D HA 0.587 5.227 4.640 0.000 0.000 0.246 202 D C -0.949 175.460 176.300 0.182 0.000 1.042 202 D CA 0.239 54.312 54.000 0.121 0.000 0.841 202 D CB 2.055 42.912 40.800 0.094 0.000 1.223 202 D HN 1.032 nan 8.370 nan 0.000 0.470 203 C N 0.245 119.589 119.300 0.073 0.000 3.176 203 C HA 0.309 4.770 4.460 0.000 0.000 0.343 203 C C -1.205 173.814 174.990 0.048 0.000 1.332 203 C CA -0.998 58.072 59.018 0.086 0.000 1.200 203 C CB 1.023 28.895 27.740 0.221 0.000 1.440 203 C HN 0.439 nan 8.230 nan 0.000 0.458 204 D N 2.289 122.707 120.400 0.030 0.000 2.362 204 D HA 0.432 5.072 4.640 0.000 0.000 0.242 204 D C -2.352 174.091 176.300 0.237 0.000 1.132 204 D CA -0.579 53.471 54.000 0.082 0.000 0.907 204 D CB 0.560 41.351 40.800 -0.015 0.000 1.195 204 D HN 0.458 nan 8.370 nan 0.000 0.429 205 P HA -0.026 nan 4.420 nan 0.000 0.265 205 P C 0.165 177.562 177.300 0.161 0.000 1.187 205 P CA 0.339 63.515 63.100 0.127 0.000 0.766 205 P CB 0.408 32.152 31.700 0.073 0.000 0.820 206 K N 0.813 121.253 120.400 0.067 0.000 3.547 206 K HA -0.227 4.094 4.320 0.000 0.000 0.309 206 K C 0.374 176.920 176.600 -0.090 0.000 1.324 206 K CA 1.253 57.517 56.287 -0.038 0.000 0.988 206 K CB -2.515 29.911 32.500 -0.124 0.000 1.261 206 K HN 0.494 nan 8.250 nan 0.000 0.444 207 Y N -0.981 119.385 120.300 0.110 0.000 2.458 207 Y HA 0.350 4.901 4.550 0.000 0.000 0.256 207 Y C 1.501 177.575 175.900 0.290 0.000 1.159 207 Y CA 0.297 58.514 58.100 0.194 0.000 1.261 207 Y CB 1.228 39.773 38.460 0.141 0.000 1.119 207 Y HN 0.147 nan 8.280 nan 0.000 0.524 208 G N -0.640 108.373 108.800 0.355 0.000 2.454 208 G HA2 0.599 4.559 3.960 0.000 0.000 0.329 208 G HA3 0.599 4.559 3.960 0.000 0.000 0.329 208 G C -0.708 174.371 174.900 0.298 0.000 1.177 208 G CA -0.517 44.794 45.100 0.352 0.000 0.951 208 G HN 0.165 nan 8.290 nan 0.000 0.485 209 G N -0.927 107.996 108.800 0.204 0.000 2.742 209 G HA2 0.549 4.509 3.960 0.000 0.000 0.296 209 G HA3 0.549 4.509 3.960 0.000 0.000 0.296 209 G C -1.890 173.019 174.900 0.015 0.000 1.436 209 G CA -0.607 44.617 45.100 0.205 0.000 0.928 209 G HN 0.381 nan 8.290 nan 0.000 0.520 210 F N 1.144 121.195 119.950 0.168 0.000 2.467 210 F HA 0.693 5.220 4.527 0.000 0.000 0.336 210 F C 0.534 176.547 175.800 0.356 0.000 1.123 210 F CA -0.571 57.566 58.000 0.228 0.000 0.964 210 F CB 2.320 41.361 39.000 0.069 0.000 1.136 210 F HN 0.473 nan 8.300 nan 0.000 0.447 211 V N 1.001 121.309 119.914 0.656 0.000 3.181 211 V HA 0.689 4.809 4.120 0.000 0.000 0.308 211 V C -0.534 175.788 176.094 0.380 0.000 1.214 211 V CA -1.337 61.282 62.300 0.531 0.000 1.053 211 V CB 1.876 33.863 31.823 0.274 0.000 1.069 211 V HN 0.525 nan 8.190 nan 0.000 0.441 212 R N 1.714 122.268 120.500 0.089 0.000 2.594 212 R HA 0.369 4.709 4.340 0.000 0.000 0.272 212 R C -1.871 174.390 176.300 -0.065 0.000 1.074 212 R CA -2.172 53.815 56.100 -0.188 0.000 1.105 212 R CB 0.476 30.631 30.300 -0.241 0.000 1.008 212 R HN 0.573 nan 8.270 nan 0.000 0.472 213 P HA -0.163 nan 4.420 nan 0.000 0.217 213 P C 1.251 178.529 177.300 -0.035 0.000 1.148 213 P CA 1.155 64.228 63.100 -0.046 0.000 0.828 213 P CB 0.034 31.698 31.700 -0.060 0.000 0.783 214 V N -3.303 116.582 119.914 -0.048 0.000 3.026 214 V HA -0.126 3.994 4.120 0.000 0.000 0.265 214 V C 1.126 177.212 176.094 -0.013 0.000 1.121 214 V CA 1.918 64.200 62.300 -0.030 0.000 1.142 214 V CB -1.321 30.481 31.823 -0.034 0.000 0.730 214 V HN 0.010 nan 8.190 nan 0.000 0.503 215 D N 0.199 120.596 120.400 -0.005 0.000 2.340 215 D HA 0.276 4.916 4.640 0.000 0.000 0.217 215 D C 0.285 176.584 176.300 -0.003 0.000 1.081 215 D CA 0.383 54.388 54.000 0.009 0.000 0.842 215 D CB 1.073 41.896 40.800 0.038 0.000 0.934 215 D HN 0.475 nan 8.370 nan 0.000 0.511 216 V N 0.832 120.737 119.914 -0.015 0.000 2.487 216 V HA 0.323 4.443 4.120 0.000 0.000 0.298 216 V C 0.050 176.120 176.094 -0.041 0.000 1.028 216 V CA -0.863 61.413 62.300 -0.040 0.000 0.860 216 V CB 2.529 34.336 31.823 -0.028 0.000 0.991 216 V HN -0.246 nan 8.190 nan 0.000 0.427 217 K N 2.914 123.259 120.400 -0.093 0.000 2.274 217 K HA 0.730 5.050 4.320 0.000 0.000 0.262 217 K C -1.117 175.497 176.600 0.023 0.000 0.961 217 K CA -0.509 55.768 56.287 -0.017 0.000 0.833 217 K CB 2.328 34.812 32.500 -0.028 0.000 1.102 217 K HN 0.462 nan 8.250 nan 0.000 0.436 218 V N 2.171 122.192 119.914 0.179 0.000 2.630 218 V HA 0.842 4.962 4.120 0.000 0.000 0.305 218 V C 0.313 176.628 176.094 0.368 0.000 1.046 218 V CA 0.402 62.835 62.300 0.223 0.000 0.934 218 V CB 1.569 33.449 31.823 0.094 0.000 1.003 218 V HN 1.043 nan 8.190 nan 0.000 0.451 219 G N 3.863 112.873 108.800 0.350 0.000 2.373 219 G HA2 0.077 4.037 3.960 0.000 0.000 0.250 219 G HA3 0.077 4.037 3.960 0.000 0.000 0.250 219 G C -1.331 173.560 174.900 -0.014 0.000 1.304 219 G CA -0.319 44.834 45.100 0.088 0.000 0.948 219 G HN 0.591 nan 8.290 nan 0.000 0.474 220 D N 0.554 120.782 120.400 -0.287 0.000 2.435 220 D HA 0.525 5.165 4.640 0.000 0.000 0.230 220 D C -0.910 175.160 176.300 -0.385 0.000 1.215 220 D CA -0.137 53.724 54.000 -0.230 0.000 0.947 220 D CB -0.508 40.171 40.800 -0.202 0.000 1.048 220 D HN 0.189 nan 8.370 nan 0.000 0.512 221 F N 4.908 124.862 119.950 0.006 0.000 2.564 221 F HA 0.315 4.842 4.527 0.000 0.000 0.368 221 F C -1.851 173.958 175.800 0.015 0.000 1.127 221 F CA -1.945 56.062 58.000 0.012 0.000 1.170 221 F CB 1.439 40.448 39.000 0.015 0.000 1.397 221 F HN 0.129 nan 8.300 nan 0.000 0.493 222 P HA 0.021 nan 4.420 nan 0.000 0.274 222 P C -0.258 177.105 177.300 0.105 0.000 1.237 222 P CA -0.335 62.821 63.100 0.093 0.000 0.793 222 P CB 1.034 32.765 31.700 0.051 0.000 0.977 223 E N 1.504 121.753 120.200 0.083 0.000 2.415 223 E HA 0.025 4.375 4.350 0.000 0.000 0.263 223 E C -0.463 176.180 176.600 0.071 0.000 0.995 223 E CA -0.244 56.204 56.400 0.081 0.000 0.915 223 E CB -0.058 29.684 29.700 0.069 0.000 0.951 223 E HN 0.350 nan 8.360 nan 0.000 0.449 224 L N 4.658 125.924 121.223 0.072 0.000 2.462 224 L HA 0.153 4.493 4.340 0.000 0.000 0.283 224 L C 0.048 176.947 176.870 0.047 0.000 1.166 224 L CA 0.097 54.972 54.840 0.058 0.000 0.964 224 L CB 0.261 42.354 42.059 0.057 0.000 1.294 224 L HN 0.354 nan 8.230 nan 0.000 0.449 225 S N 3.616 119.340 115.700 0.041 0.000 2.537 225 S HA 0.685 5.155 4.470 0.000 0.000 0.270 225 S C -0.901 173.716 174.600 0.028 0.000 1.142 225 S CA -0.527 57.694 58.200 0.035 0.000 0.870 225 S CB 1.362 64.585 63.200 0.038 0.000 1.112 225 S HN 0.349 nan 8.310 nan 0.000 0.466 226 I N 3.629 124.213 120.570 0.024 0.000 2.439 226 I HA 0.343 4.513 4.170 0.000 0.000 0.285 226 I C -0.084 176.044 176.117 0.018 0.000 1.021 226 I CA -0.593 60.719 61.300 0.019 0.000 1.091 226 I CB 1.911 39.921 38.000 0.017 0.000 1.242 226 I HN 0.633 nan 8.210 nan 0.000 0.439 227 D N 3.863 124.272 120.400 0.016 0.000 2.137 227 D HA -0.002 4.639 4.640 0.000 0.000 0.202 227 D C 0.501 176.808 176.300 0.012 0.000 0.970 227 D CA 1.279 55.288 54.000 0.015 0.000 0.837 227 D CB 0.542 41.350 40.800 0.014 0.000 0.981 227 D HN 0.579 nan 8.370 nan 0.000 0.475 228 E N -0.491 119.715 120.200 0.011 0.000 2.378 228 E HA 0.493 4.844 4.350 0.000 0.000 0.283 228 E C -1.685 174.920 176.600 0.009 0.000 0.979 228 E CA -0.436 55.969 56.400 0.009 0.000 0.795 228 E CB 1.932 31.637 29.700 0.008 0.000 1.221 228 E HN -0.032 nan 8.360 nan 0.000 0.428 229 I N 0.000 120.575 120.570 0.008 0.000 2.984 229 I HA 0.000 4.170 4.170 0.000 0.000 0.288 229 I CA 0.000 61.304 61.300 0.008 0.000 1.566 229 I CB 0.000 38.005 38.000 0.008 0.000 1.214 229 I HN 0.000 nan 8.210 nan 0.000 0.494