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 1a1e_1_A DATA FIRST_RESID 146 DATA SEQUENCE IQAEEWYFGK ITRRESERLL LNAENPRGTF LVRESETTKG AYCLSVSDFD DATA SEQUENCE NAKGLNVKHY KIRKLDSGGF YITSRTQFNS LQQLVAYYSK HADGLCHRLT DATA SEQUENCE TVCP 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 146 I HA 0.000 nan 4.170 nan 0.000 0.288 146 I C 0.000 175.915 176.117 -0.336 0.000 1.063 146 I CA 0.000 61.076 61.300 -0.373 0.000 1.566 146 I CB 0.000 37.680 38.000 -0.534 0.000 1.214 147 Q N 2.172 121.879 119.800 -0.154 0.000 2.291 147 Q HA -0.115 nan 4.340 nan 0.000 0.206 147 Q C 0.843 176.807 176.000 -0.060 0.000 0.976 147 Q CA 2.204 57.999 55.803 -0.012 0.000 0.875 147 Q CB -0.353 28.385 28.738 -0.000 0.000 0.927 147 Q HN 0.311 8.501 8.270 -0.133 0.000 0.450 148 A N -3.291 119.445 122.820 -0.139 0.000 2.348 148 A HA 0.101 nan 4.320 nan 0.000 0.224 148 A C -0.579 176.844 177.584 -0.268 0.000 1.227 148 A CA -0.358 51.575 52.037 -0.172 0.000 0.885 148 A CB 0.345 19.264 19.000 -0.134 0.000 0.933 148 A HN -0.339 7.676 8.150 -0.153 0.043 0.506 149 E N -0.042 119.917 120.200 -0.403 0.000 2.414 149 E HA -0.114 nan 4.350 nan 0.000 0.263 149 E C 1.780 177.999 176.600 -0.636 0.000 1.000 149 E CA 0.241 56.225 56.400 -0.694 0.000 0.914 149 E CB 0.469 29.323 29.700 -1.409 0.000 0.948 149 E HN -0.638 7.379 8.360 -0.373 0.119 0.444 150 E N 4.740 124.619 120.200 -0.536 0.000 2.153 150 E HA -0.226 nan 4.350 nan 0.000 0.194 150 E C 0.027 176.487 176.600 -0.233 0.000 0.988 150 E CA 2.452 58.658 56.400 -0.323 0.000 0.811 150 E CB -0.600 29.017 29.700 -0.140 0.000 0.746 150 E HN 0.588 8.652 8.360 -0.494 0.000 0.466 151 W N -6.853 114.457 121.300 0.016 0.000 3.197 151 W HA 0.095 nan 4.660 nan 0.000 0.274 151 W C -1.397 175.279 176.519 0.261 0.000 1.297 151 W CA -2.031 55.367 57.345 0.087 0.000 1.662 151 W CB 0.273 29.770 29.460 0.063 0.000 1.106 151 W HN -0.465 7.067 8.180 -1.047 0.020 0.663 152 Y N 1.006 121.218 120.300 -0.147 0.000 2.350 152 Y HA -0.009 nan 4.550 nan 0.000 0.340 152 Y C -1.202 174.686 175.900 -0.019 0.000 1.006 152 Y CA -0.132 57.988 58.100 0.033 0.000 1.166 152 Y CB 0.688 38.954 38.460 -0.324 0.000 1.168 152 Y HN -0.653 7.188 8.280 -0.450 0.169 0.502 153 F N 7.300 126.930 119.950 -0.535 0.000 2.708 153 F HA 0.147 nan 4.527 nan 0.000 0.300 153 F C 0.151 175.668 175.800 -0.472 0.000 1.118 153 F CA -0.947 56.821 58.000 -0.387 0.000 1.307 153 F CB -0.306 38.582 39.000 -0.187 0.000 0.986 153 F HN 0.823 9.058 8.300 -0.108 0.000 0.522 154 G N 0.261 108.567 108.800 -0.823 0.000 2.611 154 G HA2 -0.549 nan 3.960 nan 0.000 0.301 154 G HA3 -0.549 nan 3.960 nan 0.000 0.301 154 G C -0.278 174.568 174.900 -0.090 0.000 1.233 154 G CA 0.887 45.772 45.100 -0.358 0.000 0.993 154 G HN -0.114 6.954 8.290 -1.931 0.063 0.553 155 K N 2.362 122.767 120.400 0.008 0.000 2.520 155 K HA 0.183 nan 4.320 nan 0.000 0.205 155 K C 0.518 177.134 176.600 0.026 0.000 1.035 155 K CA -0.856 55.453 56.287 0.036 0.000 1.188 155 K CB -0.803 31.725 32.500 0.046 0.000 0.894 155 K HN 0.177 8.435 8.250 0.014 0.000 0.497 156 I N -2.695 117.892 120.570 0.027 0.000 2.993 156 I HA -0.020 nan 4.170 nan 0.000 0.286 156 I C -0.001 176.128 176.117 0.019 0.000 1.215 156 I CA -0.092 61.227 61.300 0.033 0.000 1.393 156 I CB 0.248 38.281 38.000 0.055 0.000 1.371 156 I HN -0.584 7.574 8.210 0.022 0.066 0.602 157 T N -3.388 111.172 114.554 0.010 0.000 2.847 157 T HA 0.170 nan 4.350 nan 0.000 0.279 157 T C 1.075 175.769 174.700 -0.010 0.000 0.984 157 T CA -1.354 60.744 62.100 -0.003 0.000 0.988 157 T CB 1.882 70.745 68.868 -0.007 0.000 1.040 157 T HN -0.209 8.038 8.240 0.012 0.000 0.528 158 R N 2.399 122.875 120.500 -0.040 0.000 2.091 158 R HA -0.420 nan 4.340 nan 0.000 0.238 158 R C 1.601 177.886 176.300 -0.025 0.000 1.136 158 R CA 3.845 59.898 56.100 -0.079 0.000 0.959 158 R CB -0.165 30.027 30.300 -0.180 0.000 0.856 158 R HN 0.521 9.149 8.270 -0.047 -0.386 0.437 159 R N -1.917 118.568 120.500 -0.024 0.000 2.075 159 R HA -0.290 nan 4.340 nan 0.000 0.232 159 R C 2.098 178.400 176.300 0.004 0.000 1.126 159 R CA 3.249 59.345 56.100 -0.006 0.000 0.963 159 R CB -0.310 29.983 30.300 -0.011 0.000 0.858 159 R HN -0.103 8.139 8.270 -0.033 0.008 0.435 160 E N -1.306 118.894 120.200 0.000 0.000 2.150 160 E HA -0.238 nan 4.350 nan 0.000 0.193 160 E C 2.051 178.641 176.600 -0.018 0.000 0.985 160 E CA 2.488 58.886 56.400 -0.002 0.000 0.814 160 E CB -0.756 28.948 29.700 0.006 0.000 0.752 160 E HN -0.346 7.936 8.360 -0.002 0.077 0.466 161 S N 0.075 115.766 115.700 -0.014 0.000 2.368 161 S HA -0.335 nan 4.470 nan 0.000 0.225 161 S C 2.315 176.896 174.600 -0.031 0.000 1.030 161 S CA 3.880 62.050 58.200 -0.048 0.000 0.999 161 S CB -0.524 62.688 63.200 0.020 0.000 0.844 161 S HN -0.087 8.225 8.310 0.004 0.000 0.459 162 E N 2.188 122.408 120.200 0.033 0.000 2.106 162 E HA -0.352 nan 4.350 nan 0.000 0.192 162 E C 2.101 178.696 176.600 -0.009 0.000 0.984 162 E CA 2.901 59.317 56.400 0.026 0.000 0.806 162 E CB -0.298 29.442 29.700 0.067 0.000 0.750 162 E HN -0.671 7.726 8.360 0.061 0.000 0.458 163 R N 0.057 120.551 120.500 -0.011 0.000 2.081 163 R HA -0.277 nan 4.340 nan 0.000 0.235 163 R C 2.273 178.554 176.300 -0.033 0.000 1.131 163 R CA 3.049 59.139 56.100 -0.017 0.000 0.960 163 R CB -0.072 30.221 30.300 -0.011 0.000 0.856 163 R HN -0.532 7.663 8.270 -0.004 0.073 0.436 164 L N -1.800 119.390 121.223 -0.055 0.000 2.017 164 L HA -0.312 nan 4.340 nan 0.000 0.208 164 L C 1.992 178.809 176.870 -0.089 0.000 1.073 164 L CA 2.719 57.510 54.840 -0.082 0.000 0.745 164 L CB 0.258 42.220 42.059 -0.162 0.000 0.894 164 L HN -0.058 8.137 8.230 -0.058 0.000 0.432 165 L N -3.879 117.286 121.223 -0.097 0.000 2.156 165 L HA -0.175 nan 4.340 nan 0.000 0.208 165 L C 0.837 177.679 176.870 -0.047 0.000 1.095 165 L CA 1.759 56.551 54.840 -0.080 0.000 0.770 165 L CB 0.638 42.645 42.059 -0.087 0.000 0.914 165 L HN -0.405 7.766 8.230 -0.098 0.000 0.439 166 L N -1.913 119.287 121.223 -0.037 0.000 2.384 166 L HA -0.095 nan 4.340 nan 0.000 0.258 166 L C -1.441 175.408 176.870 -0.034 0.000 1.266 166 L CA -0.080 54.743 54.840 -0.028 0.000 1.162 166 L CB -2.418 39.630 42.059 -0.019 0.000 1.375 166 L HN -0.515 7.692 8.230 -0.038 0.000 0.420 167 N N 1.421 120.097 118.700 -0.040 0.000 2.371 167 N HA 0.141 nan 4.740 nan 0.000 0.280 167 N C 0.159 175.638 175.510 -0.052 0.000 1.084 167 N CA -0.296 52.729 53.050 -0.042 0.000 0.892 167 N CB 3.254 41.721 38.487 -0.034 0.000 1.653 167 N HN -0.512 7.816 8.380 -0.038 0.030 0.480 168 A N 5.550 128.333 122.820 -0.063 0.000 2.054 168 A HA -0.274 nan 4.320 nan 0.000 0.223 168 A C 0.417 177.967 177.584 -0.057 0.000 1.169 168 A CA 2.833 54.824 52.037 -0.077 0.000 0.655 168 A CB -0.796 18.161 19.000 -0.071 0.000 0.812 168 A HN 0.589 8.704 8.150 -0.058 0.000 0.462 169 E N -5.387 114.790 120.200 -0.037 0.000 2.482 169 E HA -0.129 nan 4.350 nan 0.000 0.196 169 E C 0.123 176.714 176.600 -0.016 0.000 1.047 169 E CA 0.217 56.602 56.400 -0.024 0.000 0.869 169 E CB -0.090 29.600 29.700 -0.016 0.000 0.836 169 E HN 0.034 8.337 8.360 -0.036 0.036 0.520 170 N N 1.739 120.427 118.700 -0.020 0.000 2.419 170 N HA 0.333 nan 4.740 nan 0.000 0.277 170 N C -1.786 173.726 175.510 0.004 0.000 1.006 170 N CA -1.350 51.694 53.050 -0.009 0.000 0.923 170 N CB 0.086 38.563 38.487 -0.017 0.000 1.140 170 N HN -0.359 7.824 8.380 -0.031 0.178 0.488 171 P HA 0.001 nan 4.420 nan 0.000 0.272 171 P C -0.980 176.313 177.300 -0.012 0.000 1.223 171 P CA -0.367 62.745 63.100 0.021 0.000 0.784 171 P CB 0.833 32.546 31.700 0.021 0.000 0.923 172 R N 0.779 121.244 120.500 -0.057 0.000 2.570 172 R HA -0.449 nan 4.340 nan 0.000 0.277 172 R C 0.632 176.685 176.300 -0.412 0.000 1.039 172 R CA 1.661 57.623 56.100 -0.230 0.000 1.065 172 R CB -0.277 29.745 30.300 -0.464 0.000 0.964 172 R HN 0.270 8.544 8.270 0.008 0.000 0.428 173 G N 2.803 111.473 108.800 -0.218 0.000 2.179 173 G HA2 -0.340 nan 3.960 nan 0.000 0.220 173 G HA3 -0.340 nan 3.960 nan 0.000 0.220 173 G C -0.047 174.934 174.900 0.135 0.000 0.990 173 G CA -0.124 44.962 45.100 -0.024 0.000 0.646 173 G HN 0.566 8.668 8.290 -0.125 0.113 0.517 174 T N 4.816 119.429 114.554 0.099 0.000 2.901 174 T HA 0.586 nan 4.350 nan 0.000 0.301 174 T C -1.389 173.429 174.700 0.197 0.000 1.012 174 T CA 2.315 64.496 62.100 0.134 0.000 1.135 174 T CB 0.019 68.900 68.868 0.021 0.000 0.936 174 T HN -0.518 7.692 8.240 0.027 0.046 0.539 175 F N 1.287 121.226 119.950 -0.018 0.000 2.692 175 F HA 1.181 nan 4.527 nan 0.000 0.320 175 F C -3.236 172.558 175.800 -0.010 0.000 1.123 175 F CA -2.623 55.360 58.000 -0.028 0.000 0.961 175 F CB 3.347 42.334 39.000 -0.023 0.000 1.383 175 F HN 0.398 8.664 8.300 -0.057 0.000 0.483 176 L N -7.100 114.165 121.223 0.070 0.000 2.540 176 L HA 0.754 nan 4.340 nan 0.000 0.256 176 L C -2.171 174.871 176.870 0.286 0.000 1.001 176 L CA -0.917 53.947 54.840 0.040 0.000 0.843 176 L CB 3.167 44.970 42.059 -0.426 0.000 1.436 176 L HN 0.206 8.567 8.230 0.219 0.000 0.410 177 V N -0.018 120.152 119.914 0.427 0.000 2.547 177 V HA 0.789 nan 4.120 nan 0.000 0.299 177 V C -1.487 174.780 176.094 0.288 0.000 1.040 177 V CA -1.138 61.409 62.300 0.412 0.000 0.913 177 V CB 1.284 33.439 31.823 0.552 0.000 0.992 177 V HN 0.304 8.838 8.190 0.573 0.000 0.449 178 R N 2.819 123.484 120.500 0.274 0.000 2.781 178 R HA 0.822 nan 4.340 nan 0.000 0.268 178 R C -1.584 174.944 176.300 0.380 0.000 1.047 178 R CA -1.977 54.206 56.100 0.138 0.000 0.925 178 R CB 2.684 33.032 30.300 0.080 0.000 1.246 178 R HN 0.519 8.996 8.270 0.345 0.000 0.456 179 E N -0.509 119.853 120.200 0.271 0.000 2.366 179 E HA 0.091 nan 4.350 nan 0.000 0.266 179 E C -0.960 175.690 176.600 0.084 0.000 1.051 179 E CA -0.364 56.146 56.400 0.184 0.000 0.884 179 E CB 1.253 31.027 29.700 0.122 0.000 1.006 179 E HN 0.081 8.427 8.360 0.150 0.105 0.417 180 S N 3.282 118.988 115.700 0.010 0.000 2.505 180 S HA -0.093 nan 4.470 nan 0.000 0.276 180 S C 0.559 175.150 174.600 -0.014 0.000 1.274 180 S CA -0.273 57.929 58.200 0.003 0.000 1.053 180 S CB 0.337 63.527 63.200 -0.016 0.000 0.919 180 S HN 0.093 8.358 8.310 -0.075 0.000 0.490 181 E N 6.604 126.796 120.200 -0.014 0.000 2.072 181 E HA -0.137 nan 4.350 nan 0.000 0.191 181 E C 0.837 177.424 176.600 -0.022 0.000 0.985 181 E CA 2.062 58.452 56.400 -0.017 0.000 0.801 181 E CB -0.090 29.596 29.700 -0.023 0.000 0.750 181 E HN 0.639 8.989 8.360 -0.017 0.000 0.452 182 T N -1.334 113.204 114.554 -0.028 0.000 3.043 182 T HA 0.077 nan 4.350 nan 0.000 0.263 182 T C -0.417 174.269 174.700 -0.023 0.000 1.094 182 T CA 0.986 63.070 62.100 -0.027 0.000 1.127 182 T CB 0.484 69.331 68.868 -0.035 0.000 0.905 182 T HN -0.017 8.203 8.240 -0.032 0.000 0.490 183 T N 4.732 119.269 114.554 -0.027 0.000 3.008 183 T HA 0.207 nan 4.350 nan 0.000 0.328 183 T C -1.630 173.044 174.700 -0.044 0.000 1.020 183 T CA -0.234 61.849 62.100 -0.027 0.000 1.043 183 T CB 0.981 69.835 68.868 -0.023 0.000 1.010 183 T HN -0.536 7.685 8.240 -0.031 0.000 0.466 184 K N 5.536 125.914 120.400 -0.037 0.000 2.382 184 K HA 0.150 nan 4.320 nan 0.000 0.275 184 K C 0.500 177.062 176.600 -0.064 0.000 1.009 184 K CA 0.555 56.814 56.287 -0.047 0.000 0.970 184 K CB -0.152 32.332 32.500 -0.026 0.000 0.934 184 K HN 0.497 8.731 8.250 -0.026 0.000 0.479 185 G N 1.219 109.958 108.800 -0.102 0.000 2.199 185 G HA2 -0.265 nan 3.960 nan 0.000 0.254 185 G HA3 -0.265 nan 3.960 nan 0.000 0.254 185 G C -1.107 173.676 174.900 -0.195 0.000 0.982 185 G CA 0.010 45.037 45.100 -0.121 0.000 0.632 185 G HN 0.567 8.790 8.290 -0.110 0.000 0.529 186 A N -0.954 121.741 122.820 -0.208 0.000 2.299 186 A HA 0.722 nan 4.320 nan 0.000 0.332 186 A C -1.779 175.595 177.584 -0.351 0.000 1.131 186 A CA -1.385 50.543 52.037 -0.182 0.000 0.844 186 A CB 2.249 21.215 19.000 -0.057 0.000 1.251 186 A HN -0.572 7.421 8.150 -0.161 0.060 0.486 187 Y N -1.950 118.445 120.300 0.157 0.000 2.654 187 Y HA 0.764 nan 4.550 nan 0.000 0.328 187 Y C -1.049 174.938 175.900 0.145 0.000 1.174 187 Y CA -1.299 56.910 58.100 0.182 0.000 1.293 187 Y CB 3.727 42.319 38.460 0.221 0.000 1.464 187 Y HN 0.370 8.659 8.280 0.191 0.106 0.559 188 C N -1.195 118.327 119.300 0.370 0.000 2.782 188 C HA 0.657 nan 4.460 nan 0.000 0.328 188 C C -2.404 172.741 174.990 0.259 0.000 1.145 188 C CA -1.482 57.693 59.018 0.262 0.000 1.358 188 C CB 2.627 30.489 27.740 0.204 0.000 1.841 188 C HN 0.468 8.982 8.230 0.473 0.000 0.477 189 L N 7.332 128.693 121.223 0.230 0.000 2.276 189 L HA 0.643 nan 4.340 nan 0.000 0.286 189 L C -2.431 174.570 176.870 0.217 0.000 1.024 189 L CA -1.286 53.667 54.840 0.189 0.000 0.826 189 L CB 2.304 44.401 42.059 0.062 0.000 1.211 189 L HN 0.794 9.169 8.230 0.242 0.000 0.422 190 S N 7.969 123.767 115.700 0.163 0.000 2.442 190 S HA 0.629 nan 4.470 nan 0.000 0.297 190 S C -1.802 172.823 174.600 0.042 0.000 1.131 190 S CA -0.492 57.719 58.200 0.018 0.000 1.092 190 S CB 1.231 64.439 63.200 0.013 0.000 0.998 190 S HN 0.361 8.777 8.310 0.177 0.000 0.478 191 V N 4.502 124.422 119.914 0.010 0.000 2.638 191 V HA 0.623 nan 4.120 nan 0.000 0.306 191 V C -0.983 175.118 176.094 0.010 0.000 1.052 191 V CA -1.757 60.583 62.300 0.067 0.000 0.885 191 V CB 2.873 34.757 31.823 0.101 0.000 0.999 191 V HN 0.404 8.548 8.190 -0.076 0.000 0.424 192 S N 4.851 120.560 115.700 0.016 0.000 2.584 192 S HA 0.725 nan 4.470 nan 0.000 0.273 192 S C -1.061 173.548 174.600 0.015 0.000 1.311 192 S CA -0.830 57.373 58.200 0.005 0.000 1.034 192 S CB 1.219 64.423 63.200 0.006 0.000 0.939 192 S HN 0.868 9.203 8.310 0.041 0.000 0.513 193 D N 2.844 123.271 120.400 0.045 0.000 2.665 193 D HA 0.335 nan 4.640 nan 0.000 0.287 193 D C -2.673 173.726 176.300 0.164 0.000 1.266 193 D CA -0.353 53.674 54.000 0.045 0.000 0.830 193 D CB 3.856 44.674 40.800 0.030 0.000 1.356 193 D HN 0.214 8.617 8.370 0.054 0.000 0.437 194 F N -4.248 115.688 119.950 -0.023 0.000 2.725 194 F HA 0.704 nan 4.527 nan 0.000 0.309 194 F C -3.114 172.687 175.800 0.001 0.000 1.132 194 F CA -2.067 55.925 58.000 -0.013 0.000 0.957 194 F CB 4.147 43.135 39.000 -0.021 0.000 1.286 194 F HN -0.219 8.005 8.300 -0.128 0.000 0.440 195 D N 0.155 120.650 120.400 0.159 0.000 2.477 195 D HA 0.177 nan 4.640 nan 0.000 0.234 195 D C -1.131 175.322 176.300 0.255 0.000 1.048 195 D CA -2.254 51.788 54.000 0.069 0.000 0.959 195 D CB 2.737 43.558 40.800 0.034 0.000 1.408 195 D HN 0.161 8.707 8.370 0.292 0.000 0.496 196 N N -1.424 117.376 118.700 0.166 0.000 2.550 196 N HA -0.196 nan 4.740 nan 0.000 0.186 196 N C -0.671 174.897 175.510 0.096 0.000 1.110 196 N CA 2.234 55.378 53.050 0.158 0.000 0.912 196 N CB -0.212 38.341 38.487 0.111 0.000 0.968 196 N HN 0.433 8.864 8.380 0.084 0.000 0.448 197 A N -0.784 122.082 122.820 0.077 0.000 1.896 197 A HA -0.036 nan 4.320 nan 0.000 0.213 197 A C 0.551 178.167 177.584 0.053 0.000 1.306 197 A CA 1.183 53.252 52.037 0.052 0.000 0.626 197 A CB -0.111 18.912 19.000 0.038 0.000 0.994 197 A HN -0.311 7.974 8.150 0.078 -0.088 0.475 198 K N -1.982 118.454 120.400 0.059 0.000 2.459 198 K HA 0.003 nan 4.320 nan 0.000 0.193 198 K C 0.509 177.150 176.600 0.067 0.000 1.030 198 K CA -0.843 55.476 56.287 0.052 0.000 1.026 198 K CB -0.108 32.419 32.500 0.045 0.000 0.809 198 K HN -0.162 8.658 8.250 0.061 -0.533 0.504 199 G N -1.018 107.848 108.800 0.109 0.000 2.498 199 G HA2 -0.344 nan 3.960 nan 0.000 0.245 199 G HA3 -0.344 nan 3.960 nan 0.000 0.245 199 G C -1.501 173.485 174.900 0.145 0.000 1.204 199 G CA -0.445 44.714 45.100 0.098 0.000 0.933 199 G HN -0.382 7.923 8.290 0.138 0.068 0.574 200 L N 1.952 123.209 121.223 0.056 0.000 2.349 200 L HA 0.170 nan 4.340 nan 0.000 0.275 200 L C -0.259 176.649 176.870 0.063 0.000 1.115 200 L CA 0.229 55.118 54.840 0.083 0.000 0.820 200 L CB 0.546 42.599 42.059 -0.009 0.000 1.135 200 L HN 0.156 8.379 8.230 -0.012 0.000 0.445 201 N N 0.528 119.268 118.700 0.067 0.000 2.591 201 N HA 0.205 nan 4.740 nan 0.000 0.263 201 N C -2.467 173.049 175.510 0.010 0.000 1.308 201 N CA -0.649 52.422 53.050 0.035 0.000 0.837 201 N CB 3.135 41.645 38.487 0.038 0.000 1.548 201 N HN 0.324 8.761 8.380 0.095 0.000 0.493 202 V N -0.597 119.302 119.914 -0.026 0.000 2.483 202 V HA 0.360 nan 4.120 nan 0.000 0.295 202 V C -0.100 175.882 176.094 -0.187 0.000 1.035 202 V CA -1.130 61.098 62.300 -0.120 0.000 0.896 202 V CB 0.978 32.701 31.823 -0.166 0.000 0.986 202 V HN 0.123 8.310 8.190 -0.005 0.000 0.447 203 K N 4.767 125.045 120.400 -0.204 0.000 2.182 203 K HA 0.436 nan 4.320 nan 0.000 0.262 203 K C -1.260 175.114 176.600 -0.378 0.000 0.957 203 K CA -2.586 53.569 56.287 -0.219 0.000 0.842 203 K CB 1.880 34.328 32.500 -0.087 0.000 1.099 203 K HN 0.496 8.666 8.250 -0.132 0.000 0.438 204 H N 2.005 120.936 119.070 -0.232 0.000 2.481 204 H HA 0.440 nan 4.556 nan 0.000 0.333 204 H C -0.649 174.500 175.328 -0.298 0.000 1.066 204 H CA -0.902 55.068 56.048 -0.130 0.000 1.209 204 H CB 1.503 31.224 29.762 -0.068 0.000 1.445 204 H HN 0.305 8.504 8.280 -0.135 0.000 0.488 205 Y N 3.460 123.813 120.300 0.088 0.000 2.328 205 Y HA 0.135 nan 4.550 nan 0.000 0.337 205 Y C -1.332 174.604 175.900 0.061 0.000 0.966 205 Y CA -1.550 56.575 58.100 0.041 0.000 1.136 205 Y CB 1.810 40.248 38.460 -0.036 0.000 1.170 205 Y HN 0.723 9.221 8.280 0.364 0.000 0.470 206 K N 3.936 124.434 120.400 0.163 0.000 2.295 206 K HA 0.175 nan 4.320 nan 0.000 0.270 206 K C -0.812 175.861 176.600 0.123 0.000 1.011 206 K CA -0.045 56.317 56.287 0.125 0.000 0.953 206 K CB 0.849 33.391 32.500 0.071 0.000 0.956 206 K HN 0.372 8.695 8.250 0.122 0.000 0.477 207 I N 5.814 126.469 120.570 0.142 0.000 2.382 207 I HA 0.207 nan 4.170 nan 0.000 0.286 207 I C -1.169 175.005 176.117 0.096 0.000 1.002 207 I CA -0.893 60.495 61.300 0.147 0.000 1.135 207 I CB 1.575 39.750 38.000 0.291 0.000 1.288 207 I HN 0.628 8.837 8.210 0.174 0.106 0.448 208 R N 7.039 127.408 120.500 -0.219 0.000 2.428 208 R HA 0.367 nan 4.340 nan 0.000 0.294 208 R C -1.586 174.601 176.300 -0.189 0.000 1.000 208 R CA -1.968 53.956 56.100 -0.294 0.000 0.960 208 R CB 1.639 31.551 30.300 -0.646 0.000 1.076 208 R HN -0.153 7.840 8.270 -0.462 0.000 0.475 209 K N 2.822 123.173 120.400 -0.081 0.000 2.253 209 K HA 0.190 nan 4.320 nan 0.000 0.277 209 K C -0.457 176.070 176.600 -0.121 0.000 1.053 209 K CA -1.134 55.030 56.287 -0.204 0.000 0.892 209 K CB -0.121 32.318 32.500 -0.102 0.000 1.102 209 K HN 0.146 8.367 8.250 -0.047 0.000 0.469 210 L N 6.353 127.513 121.223 -0.105 0.000 2.452 210 L HA -0.001 nan 4.340 nan 0.000 0.267 210 L C 1.816 178.649 176.870 -0.061 0.000 1.188 210 L CA 0.233 55.073 54.840 -0.000 0.000 0.821 210 L CB 0.813 42.891 42.059 0.030 0.000 1.102 210 L HN 0.349 8.354 8.230 -0.192 0.110 0.470 211 D N 1.543 121.931 120.400 -0.020 0.000 2.218 211 D HA -0.199 nan 4.640 nan 0.000 0.204 211 D C 0.746 177.029 176.300 -0.029 0.000 0.976 211 D CA 2.521 56.507 54.000 -0.023 0.000 0.853 211 D CB -0.619 40.177 40.800 -0.007 0.000 0.939 211 D HN 0.431 8.804 8.370 0.005 0.000 0.481 212 S N -2.216 113.467 115.700 -0.029 0.000 2.607 212 S HA -0.116 nan 4.470 nan 0.000 0.224 212 S C 0.196 174.775 174.600 -0.035 0.000 0.969 212 S CA 0.037 58.222 58.200 -0.025 0.000 0.927 212 S CB 0.197 63.386 63.200 -0.019 0.000 0.772 212 S HN -0.277 7.996 8.310 -0.024 0.022 0.533 213 G N 1.555 110.309 108.800 -0.077 0.000 2.612 213 G HA2 -0.221 nan 3.960 nan 0.000 0.200 213 G HA3 -0.221 nan 3.960 nan 0.000 0.200 213 G C -0.246 174.522 174.900 -0.221 0.000 1.053 213 G CA -0.099 44.943 45.100 -0.097 0.000 0.707 213 G HN -0.231 7.825 8.290 -0.098 0.175 0.497 214 G N 0.761 109.479 108.800 -0.138 0.000 2.647 214 G HA2 0.084 nan 3.960 nan 0.000 0.271 214 G HA3 0.084 nan 3.960 nan 0.000 0.271 214 G C -2.281 172.412 174.900 -0.346 0.000 1.300 214 G CA -0.139 44.912 45.100 -0.081 0.000 0.997 214 G HN -0.326 7.920 8.290 -0.073 0.000 0.533 215 F N -3.045 117.030 119.950 0.208 0.000 2.601 215 F HA 0.770 nan 4.527 nan 0.000 0.309 215 F C -1.670 174.325 175.800 0.324 0.000 1.089 215 F CA -1.042 57.093 58.000 0.225 0.000 0.940 215 F CB 4.629 43.766 39.000 0.228 0.000 1.273 215 F HN 0.157 8.678 8.300 0.368 0.000 0.450 216 Y N -4.525 116.011 120.300 0.393 0.000 2.624 216 Y HA 0.546 nan 4.550 nan 0.000 0.334 216 Y C -2.485 173.594 175.900 0.298 0.000 1.155 216 Y CA -1.050 57.230 58.100 0.301 0.000 1.046 216 Y CB 2.148 40.673 38.460 0.109 0.000 1.316 216 Y HN 0.229 8.526 8.280 0.029 0.000 0.457 217 I N -0.478 120.368 120.570 0.459 0.000 3.971 217 I HA 0.285 nan 4.170 nan 0.000 0.303 217 I C -0.112 176.248 176.117 0.406 0.000 1.233 217 I CA 0.533 62.021 61.300 0.314 0.000 1.346 217 I CB 1.691 39.781 38.000 0.149 0.000 1.273 217 I HN 0.619 9.167 8.210 0.562 0.000 0.448 218 T N -2.797 111.995 114.554 0.396 0.000 2.864 218 T HA 0.351 nan 4.350 nan 0.000 0.289 218 T C -0.198 174.565 174.700 0.106 0.000 1.082 218 T CA -1.577 60.673 62.100 0.250 0.000 1.009 218 T CB 2.469 71.454 68.868 0.195 0.000 1.234 218 T HN -0.496 7.997 8.240 0.423 0.000 0.526 219 S N -1.396 114.303 115.700 -0.003 0.000 2.522 219 S HA -0.072 nan 4.470 nan 0.000 0.227 219 S C 0.619 175.167 174.600 -0.087 0.000 0.986 219 S CA 1.771 59.906 58.200 -0.108 0.000 0.929 219 S CB -0.130 63.011 63.200 -0.097 0.000 0.769 219 S HN 0.265 8.594 8.310 0.032 0.000 0.529 220 R N 1.763 122.244 120.500 -0.032 0.000 2.070 220 R HA -0.130 nan 4.340 nan 0.000 0.233 220 R C -0.220 175.994 176.300 -0.143 0.000 1.137 220 R CA 1.779 57.848 56.100 -0.051 0.000 0.945 220 R CB 0.642 30.951 30.300 0.014 0.000 0.845 220 R HN -0.387 7.844 8.270 0.022 0.053 0.430 221 T N -5.288 109.132 114.554 -0.223 0.000 2.883 221 T HA 0.320 nan 4.350 nan 0.000 0.301 221 T C -2.322 172.014 174.700 -0.607 0.000 1.158 221 T CA -1.347 60.470 62.100 -0.472 0.000 1.007 221 T CB 2.652 71.056 68.868 -0.773 0.000 1.186 221 T HN -0.391 7.772 8.240 -0.129 0.000 0.499 222 Q N -1.076 118.296 119.800 -0.713 0.000 2.399 222 Q HA 0.761 nan 4.340 nan 0.000 0.276 222 Q C -1.057 174.431 176.000 -0.853 0.000 1.098 222 Q CA -1.787 53.697 55.803 -0.530 0.000 0.827 222 Q CB 3.128 31.743 28.738 -0.204 0.000 1.386 222 Q HN 0.232 8.120 8.270 -0.638 0.000 0.443 223 F N -1.175 118.846 119.950 0.119 0.000 2.588 223 F HA 0.250 nan 4.527 nan 0.000 0.310 223 F C -0.337 175.580 175.800 0.196 0.000 1.082 223 F CA -1.056 57.006 58.000 0.103 0.000 0.929 223 F CB 3.726 42.783 39.000 0.095 0.000 1.254 223 F HN 0.562 8.933 8.300 0.119 0.000 0.455 224 N N 2.474 121.366 118.700 0.320 0.000 2.494 224 N HA -0.123 nan 4.740 nan 0.000 0.182 224 N C -1.279 174.461 175.510 0.383 0.000 1.076 224 N CA 1.618 54.834 53.050 0.277 0.000 0.908 224 N CB 0.811 39.399 38.487 0.168 0.000 0.967 224 N HN 0.386 9.270 8.380 0.281 -0.336 0.449 225 S N -3.597 112.313 115.700 0.350 0.000 2.570 225 S HA 0.083 nan 4.470 nan 0.000 0.270 225 S C -0.670 173.830 174.600 -0.167 0.000 1.149 225 S CA -0.863 57.425 58.200 0.146 0.000 0.837 225 S CB 2.609 65.863 63.200 0.091 0.000 1.124 225 S HN -0.920 7.556 8.310 0.347 0.042 0.465 226 L N 2.023 122.922 121.223 -0.539 0.000 2.201 226 L HA -0.324 nan 4.340 nan 0.000 0.212 226 L C 1.664 178.258 176.870 -0.461 0.000 1.105 226 L CA 3.074 57.555 54.840 -0.600 0.000 0.775 226 L CB -0.524 41.168 42.059 -0.611 0.000 0.913 226 L HN 0.614 8.490 8.230 -0.589 0.000 0.440 227 Q N -1.199 118.485 119.800 -0.192 0.000 2.050 227 Q HA -0.309 nan 4.340 nan 0.000 0.202 227 Q C 2.476 178.362 176.000 -0.190 0.000 0.980 227 Q CA 3.519 59.258 55.803 -0.106 0.000 0.840 227 Q CB -1.032 27.765 28.738 0.099 0.000 0.898 227 Q HN 0.439 8.639 8.270 -0.084 0.021 0.424 228 Q N -0.189 119.535 119.800 -0.127 0.000 2.084 228 Q HA -0.334 nan 4.340 nan 0.000 0.202 228 Q C 2.621 178.352 176.000 -0.448 0.000 0.978 228 Q CA 3.063 58.796 55.803 -0.116 0.000 0.844 228 Q CB -0.111 28.687 28.738 0.100 0.000 0.898 228 Q HN -0.411 7.750 8.270 -0.063 0.072 0.426 229 L N -0.243 120.553 121.223 -0.713 0.000 2.017 229 L HA -0.355 nan 4.340 nan 0.000 0.208 229 L C 1.611 178.099 176.870 -0.636 0.000 1.073 229 L CA 3.418 57.518 54.840 -1.233 0.000 0.745 229 L CB 0.010 41.653 42.059 -0.693 0.000 0.894 229 L HN -0.224 7.741 8.230 -0.441 0.000 0.432 230 V N -1.408 118.179 119.914 -0.545 0.000 2.332 230 V HA -0.547 nan 4.120 nan 0.000 0.248 230 V C 1.983 177.837 176.094 -0.401 0.000 1.055 230 V CA 4.092 66.069 62.300 -0.539 0.000 1.038 230 V CB -1.021 30.325 31.823 -0.794 0.000 0.651 230 V HN -0.074 7.762 8.190 -0.589 0.000 0.450 231 A N -0.978 121.656 122.820 -0.310 0.000 1.902 231 A HA -0.293 nan 4.320 nan 0.000 0.217 231 A C 1.501 178.956 177.584 -0.216 0.000 1.181 231 A CA 3.115 55.029 52.037 -0.204 0.000 0.623 231 A CB -0.584 18.346 19.000 -0.115 0.000 0.818 231 A HN -0.132 7.826 8.150 -0.320 0.000 0.443 232 Y N -0.251 119.815 120.300 -0.389 0.000 2.181 232 Y HA -0.452 nan 4.550 nan 0.000 0.288 232 Y C 1.803 177.415 175.900 -0.479 0.000 1.146 232 Y CA 3.815 61.684 58.100 -0.384 0.000 1.164 232 Y CB 0.332 38.522 38.460 -0.449 0.000 0.982 232 Y HN -0.320 7.810 8.280 -0.250 0.000 0.515 233 Y N -4.969 115.148 120.300 -0.306 0.000 2.578 233 Y HA -0.173 nan 4.550 nan 0.000 0.297 233 Y C 2.031 177.685 175.900 -0.410 0.000 1.176 233 Y CA 2.383 60.258 58.100 -0.375 0.000 1.315 233 Y CB -0.880 37.383 38.460 -0.328 0.000 1.031 233 Y HN 0.131 8.215 8.280 -0.327 0.000 0.524 234 S N 0.667 116.176 115.700 -0.318 0.000 2.414 234 S HA -0.165 nan 4.470 nan 0.000 0.227 234 S C 1.231 175.644 174.600 -0.311 0.000 1.022 234 S CA 3.739 61.776 58.200 -0.272 0.000 0.958 234 S CB -0.111 62.960 63.200 -0.216 0.000 0.797 234 S HN -0.379 7.573 8.310 -0.332 0.160 0.493 235 K N -1.706 118.411 120.400 -0.472 0.000 2.323 235 K HA -0.005 nan 4.320 nan 0.000 0.197 235 K C 0.442 176.463 176.600 -0.964 0.000 1.043 235 K CA 0.758 56.642 56.287 -0.671 0.000 0.997 235 K CB 1.142 33.161 32.500 -0.802 0.000 0.807 235 K HN -0.849 7.106 8.250 -0.492 0.000 0.497 236 H N -0.711 118.070 119.070 -0.481 0.000 2.934 236 H HA 0.213 nan 4.556 nan 0.000 0.340 236 H C -0.974 174.186 175.328 -0.280 0.000 1.008 236 H CA -0.904 54.879 56.048 -0.443 0.000 1.317 236 H CB 1.831 31.195 29.762 -0.662 0.000 1.670 236 H HN -0.429 7.346 8.280 -0.687 0.093 0.516 237 A N 4.141 126.941 122.820 -0.034 0.000 1.877 237 A HA -0.210 nan 4.320 nan 0.000 0.216 237 A C -0.202 177.485 177.584 0.173 0.000 1.186 237 A CA 1.797 53.852 52.037 0.030 0.000 0.620 237 A CB 0.404 19.371 19.000 -0.055 0.000 0.822 237 A HN 0.397 8.505 8.150 -0.068 0.000 0.443 238 D N -5.076 115.403 120.400 0.132 0.000 2.704 238 D HA -0.313 nan 4.640 nan 0.000 0.232 238 D C 0.006 176.449 176.300 0.239 0.000 1.183 238 D CA 0.956 55.075 54.000 0.199 0.000 0.647 238 D CB -1.054 39.915 40.800 0.282 0.000 1.013 238 D HN 0.194 8.602 8.370 0.063 0.000 0.415 239 G N -4.435 104.439 108.800 0.124 0.000 2.436 239 G HA2 -0.283 nan 3.960 nan 0.000 0.204 239 G HA3 -0.283 nan 3.960 nan 0.000 0.204 239 G C -0.737 174.191 174.900 0.045 0.000 1.026 239 G CA -0.470 44.688 45.100 0.096 0.000 0.658 239 G HN -0.188 8.154 8.290 0.087 0.000 0.499 240 L N 1.200 122.366 121.223 -0.095 0.000 2.473 240 L HA 0.094 nan 4.340 nan 0.000 0.268 240 L C 1.433 178.298 176.870 -0.009 0.000 1.215 240 L CA -0.181 54.511 54.840 -0.247 0.000 0.823 240 L CB 0.505 42.259 42.059 -0.507 0.000 1.099 240 L HN -0.303 7.729 8.230 -0.067 0.158 0.483 241 C N -1.659 117.713 119.300 0.119 0.000 2.411 241 C HA -0.213 nan 4.460 nan 0.000 0.279 241 C C 0.039 175.097 174.990 0.114 0.000 1.288 241 C CA 1.114 60.208 59.018 0.128 0.000 1.764 241 C CB -0.095 27.744 27.740 0.166 0.000 1.974 241 C HN 0.445 8.832 8.230 0.262 0.000 0.498 242 H N -1.705 117.340 119.070 -0.041 0.000 3.094 242 H HA 0.095 nan 4.556 nan 0.000 0.346 242 H C -2.002 173.277 175.328 -0.081 0.000 1.238 242 H CA -0.989 55.029 56.048 -0.051 0.000 1.209 242 H CB 1.509 31.248 29.762 -0.038 0.000 1.911 242 H HN -0.688 7.596 8.280 0.050 0.026 0.540 243 R N 1.821 122.225 120.500 -0.160 0.000 2.738 243 R HA 0.051 nan 4.340 nan 0.000 0.268 243 R C -0.964 175.357 176.300 0.035 0.000 1.062 243 R CA -0.199 55.846 56.100 -0.092 0.000 1.158 243 R CB 0.902 31.096 30.300 -0.176 0.000 1.046 243 R HN 0.101 8.078 8.270 -0.487 0.000 0.493 244 L N 0.832 121.979 121.223 -0.128 0.000 2.418 244 L HA 0.007 nan 4.340 nan 0.000 0.274 244 L C 0.993 177.858 176.870 -0.009 0.000 1.135 244 L CA 0.437 55.151 54.840 -0.210 0.000 0.870 244 L CB -0.745 40.851 42.059 -0.771 0.000 1.154 244 L HN 0.299 8.302 8.230 -0.187 0.115 0.462 245 T N 2.437 117.087 114.554 0.159 0.000 3.111 245 T HA 0.122 nan 4.350 nan 0.000 0.236 245 T C 0.579 175.414 174.700 0.226 0.000 0.984 245 T CA 0.757 62.956 62.100 0.164 0.000 1.195 245 T CB 1.007 69.960 68.868 0.142 0.000 0.929 245 T HN 0.586 8.819 8.240 0.203 0.129 0.431 246 T N 5.416 120.121 114.554 0.252 0.000 2.779 246 T HA 0.336 nan 4.350 nan 0.000 0.280 246 T C -1.181 173.551 174.700 0.054 0.000 0.987 246 T CA -0.320 61.874 62.100 0.156 0.000 0.966 246 T CB 1.601 70.516 68.868 0.078 0.000 0.933 246 T HN -0.582 7.818 8.240 0.268 0.000 0.442 247 V N 4.260 124.131 119.914 -0.072 0.000 2.673 247 V HA -0.045 nan 4.120 nan 0.000 0.303 247 V C 0.452 176.425 176.094 -0.201 0.000 1.046 247 V CA 0.181 62.239 62.300 -0.403 0.000 1.126 247 V CB -0.254 31.502 31.823 -0.112 0.000 0.934 247 V HN 0.353 8.579 8.190 0.059 0.000 0.487 248 C N 9.540 128.692 119.300 -0.247 0.000 2.633 248 C HA 0.194 nan 4.460 nan 0.000 0.415 248 C C -0.727 174.317 174.990 0.091 0.000 1.393 248 C CA -1.757 57.196 59.018 -0.110 0.000 1.700 248 C CB -0.668 26.891 27.740 -0.301 0.000 2.541 248 C HN 0.316 8.269 8.230 -0.462 0.000 0.603 249 P HA 0.000 nan 4.420 nan 0.000 0.216 249 P CA 0.000 63.154 63.100 0.090 0.000 0.800 249 P CB 0.000 31.723 31.700 0.038 0.000 0.726