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 3o46_1_A DATA FIRST_RESID 136 DATA SEQUENCE SVKIIRLVKN REPLGATIKK DEQTGAIIVA RIXRGGAADR SGLIHVGDEL DATA SEQUENCE REVNGIPVED KRPEEIIQIL AQSQGAITFK IIPG 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 136 S HA 0.000 nan 4.470 nan 0.000 0.327 136 S C 0.000 174.610 174.600 0.017 0.000 1.055 136 S CA 0.000 58.208 58.200 0.013 0.000 1.107 136 S CB 0.000 63.207 63.200 0.012 0.000 0.593 137 V N 3.067 122.992 119.914 0.018 0.000 2.498 137 V HA 0.747 4.867 4.120 0.000 0.000 0.279 137 V C -0.536 175.574 176.094 0.026 0.000 1.048 137 V CA -0.095 62.219 62.300 0.023 0.000 0.967 137 V CB 0.849 32.686 31.823 0.023 0.000 0.988 137 V HN 0.814 nan 8.190 nan 0.000 0.473 138 K N 5.472 125.892 120.400 0.034 0.000 2.316 138 K HA 0.672 4.992 4.320 0.000 0.000 0.251 138 K C -1.116 175.514 176.600 0.049 0.000 0.934 138 K CA -0.726 55.584 56.287 0.037 0.000 0.802 138 K CB 2.741 35.265 32.500 0.040 0.000 1.171 138 K HN 0.696 nan 8.250 nan 0.000 0.426 139 I N 4.397 124.993 120.570 0.044 0.000 2.336 139 I HA 0.382 4.553 4.170 0.000 0.000 0.292 139 I C -0.038 176.113 176.117 0.057 0.000 0.991 139 I CA -0.761 60.569 61.300 0.050 0.000 1.227 139 I CB 0.813 38.830 38.000 0.029 0.000 1.366 139 I HN 0.516 nan 8.210 nan 0.000 0.466 140 I N 3.459 124.080 120.570 0.086 0.000 2.828 140 I HA 0.726 4.896 4.170 0.000 0.000 0.302 140 I C -0.798 175.370 176.117 0.085 0.000 1.101 140 I CA -0.934 60.422 61.300 0.093 0.000 1.031 140 I CB 2.304 40.376 38.000 0.121 0.000 1.231 140 I HN 0.574 nan 8.210 nan 0.000 0.427 141 R N 4.434 124.968 120.500 0.056 0.000 2.533 141 R HA 0.757 5.097 4.340 0.000 0.000 0.288 141 R C -1.921 174.395 176.300 0.027 0.000 1.039 141 R CA -0.556 55.550 56.100 0.009 0.000 0.909 141 R CB 2.006 32.295 30.300 -0.019 0.000 1.195 141 R HN 0.827 nan 8.270 nan 0.000 0.438 142 L N 0.790 122.026 121.223 0.021 0.000 2.322 142 L HA 0.795 5.135 4.340 0.000 0.000 0.252 142 L C -1.418 175.456 176.870 0.005 0.000 1.055 142 L CA -0.982 53.879 54.840 0.035 0.000 0.849 142 L CB 1.614 43.721 42.059 0.081 0.000 1.446 142 L HN 0.190 nan 8.230 nan 0.000 0.416 143 V N 0.684 120.605 119.914 0.012 0.000 2.555 143 V HA 0.596 4.716 4.120 0.000 0.000 0.302 143 V C -0.465 175.637 176.094 0.012 0.000 1.038 143 V CA -0.521 61.779 62.300 0.001 0.000 0.887 143 V CB 1.537 33.359 31.823 -0.002 0.000 0.991 143 V HN 0.817 nan 8.190 nan 0.000 0.434 144 K N 4.052 124.457 120.400 0.007 0.000 2.604 144 K HA 0.510 4.830 4.320 0.000 0.000 0.247 144 K C -1.241 175.362 176.600 0.005 0.000 0.956 144 K CA -0.359 55.936 56.287 0.014 0.000 0.896 144 K CB 1.042 33.557 32.500 0.025 0.000 1.131 144 K HN 0.848 nan 8.250 nan 0.000 0.440 145 N N 2.746 121.449 118.700 0.005 0.000 2.430 145 N HA 0.275 5.015 4.740 0.000 0.000 0.290 145 N C -1.023 174.489 175.510 0.003 0.000 1.063 145 N CA -0.750 52.301 53.050 0.002 0.000 0.883 145 N CB 1.395 39.882 38.487 -0.001 0.000 1.465 145 N HN 0.497 nan 8.380 nan 0.000 0.493 146 R N 0.494 120.996 120.500 0.003 0.000 3.405 146 R HA -0.243 4.097 4.340 0.000 0.000 0.258 146 R C -0.617 175.686 176.300 0.005 0.000 1.030 146 R CA 0.927 57.029 56.100 0.003 0.000 0.691 146 R CB -1.532 28.770 30.300 0.002 0.000 1.093 146 R HN 0.685 nan 8.270 nan 0.000 0.448 147 E N -0.449 119.756 120.200 0.007 0.000 2.390 147 E HA 0.369 4.719 4.350 0.000 0.000 0.280 147 E C -2.788 173.819 176.600 0.013 0.000 0.992 147 E CA -2.312 54.094 56.400 0.009 0.000 0.790 147 E CB 2.321 32.026 29.700 0.009 0.000 1.248 147 E HN -0.194 nan 8.360 nan 0.000 0.447 148 P HA 0.061 nan 4.420 nan 0.000 0.272 148 P C 0.627 177.942 177.300 0.024 0.000 1.240 148 P CA -0.403 62.708 63.100 0.017 0.000 0.791 148 P CB 0.545 32.253 31.700 0.012 0.000 0.978 149 L N 1.620 122.864 121.223 0.036 0.000 2.079 149 L HA 0.032 4.372 4.340 0.000 0.000 0.210 149 L C 1.390 178.273 176.870 0.021 0.000 1.081 149 L CA 2.502 57.372 54.840 0.049 0.000 0.752 149 L CB -1.528 40.577 42.059 0.078 0.000 0.896 149 L HN 0.742 nan 8.230 nan 0.000 0.433 150 G N -1.272 107.533 108.800 0.009 0.000 2.212 150 G HA2 0.035 3.995 3.960 0.000 0.000 0.255 150 G HA3 0.035 3.995 3.960 0.000 0.000 0.255 150 G C 0.149 175.035 174.900 -0.022 0.000 1.062 150 G CA 0.409 45.506 45.100 -0.005 0.000 0.815 150 G HN 1.074 nan 8.290 nan 0.000 0.497 151 A N -0.833 121.971 122.820 -0.027 0.000 2.520 151 A HA 1.016 5.336 4.320 0.000 0.000 0.298 151 A C -0.035 177.525 177.584 -0.040 0.000 1.051 151 A CA 0.466 52.472 52.037 -0.051 0.000 0.690 151 A CB 1.510 20.449 19.000 -0.102 0.000 1.281 151 A HN 1.892 nan 8.150 nan 0.000 0.402 152 T N -0.510 114.021 114.554 -0.039 0.000 2.912 152 T HA 0.802 5.153 4.350 0.000 0.000 0.288 152 T C -0.101 174.577 174.700 -0.038 0.000 1.030 152 T CA -0.417 61.665 62.100 -0.029 0.000 1.020 152 T CB 0.963 69.820 68.868 -0.018 0.000 1.056 152 T HN 1.421 nan 8.240 nan 0.000 0.480 153 I N -1.409 119.144 120.570 -0.029 0.000 2.892 153 I HA 0.830 5.001 4.170 0.000 0.000 0.306 153 I C -0.952 175.155 176.117 -0.017 0.000 1.078 153 I CA -1.280 60.002 61.300 -0.030 0.000 1.032 153 I CB 2.414 40.395 38.000 -0.031 0.000 1.229 153 I HN 0.746 nan 8.210 nan 0.000 0.435 154 K N 3.339 123.730 120.400 -0.016 0.000 2.535 154 K HA 0.337 4.657 4.320 0.000 0.000 0.251 154 K C -1.401 175.194 176.600 -0.008 0.000 0.942 154 K CA -0.779 55.503 56.287 -0.009 0.000 0.798 154 K CB 2.383 34.878 32.500 -0.009 0.000 1.267 154 K HN 0.762 nan 8.250 nan 0.000 0.434 155 K N 3.047 123.445 120.400 -0.004 0.000 2.339 155 K HA 0.019 4.339 4.320 0.000 0.000 0.286 155 K C -0.587 176.011 176.600 -0.002 0.000 1.050 155 K CA -0.330 55.956 56.287 -0.002 0.000 0.956 155 K CB 0.698 33.198 32.500 0.000 0.000 0.990 155 K HN 0.532 nan 8.250 nan 0.000 0.475 156 D N 3.440 123.839 120.400 -0.002 0.000 2.339 156 D HA -0.031 4.609 4.640 0.000 0.000 0.256 156 D C 0.290 176.590 176.300 -0.001 0.000 1.214 156 D CA 0.234 54.233 54.000 -0.002 0.000 0.877 156 D CB 1.193 41.992 40.800 -0.002 0.000 1.111 156 D HN 0.536 nan 8.370 nan 0.000 0.478 157 E N 2.710 122.910 120.200 -0.000 0.000 2.274 157 E HA -0.118 4.232 4.350 0.000 0.000 0.194 157 E C 1.671 178.271 176.600 0.000 0.000 0.996 157 E CA 0.715 57.115 56.400 0.000 0.000 0.840 157 E CB 0.145 29.845 29.700 0.000 0.000 0.772 157 E HN 0.565 nan 8.360 nan 0.000 0.491 158 Q N -0.324 119.476 119.800 0.000 0.000 2.089 158 Q HA -0.017 4.324 4.340 0.000 0.000 0.195 158 Q C 2.637 178.638 176.000 0.001 0.000 0.963 158 Q CA 1.991 57.794 55.803 0.000 0.000 0.834 158 Q CB -0.519 28.219 28.738 -0.000 0.000 0.906 158 Q HN 0.671 nan 8.270 nan 0.000 0.452 159 T N -3.614 110.941 114.554 0.001 0.000 3.054 159 T HA 0.217 4.567 4.350 0.000 0.000 0.259 159 T C 1.442 176.143 174.700 0.002 0.000 1.092 159 T CA 1.083 63.183 62.100 0.001 0.000 1.121 159 T CB 0.279 69.148 68.868 0.001 0.000 0.912 159 T HN 0.403 nan 8.240 nan 0.000 0.489 160 G N 1.477 110.278 108.800 0.002 0.000 2.179 160 G HA2 -0.080 3.880 3.960 0.000 0.000 0.260 160 G HA3 -0.080 3.880 3.960 0.000 0.000 0.260 160 G C 0.332 175.234 174.900 0.003 0.000 0.977 160 G CA 0.037 45.139 45.100 0.002 0.000 0.641 160 G HN 1.235 nan 8.290 nan 0.000 0.533 161 A N 0.749 123.570 122.820 0.002 0.000 2.425 161 A HA 0.604 4.924 4.320 0.000 0.000 0.249 161 A C 0.594 178.177 177.584 -0.001 0.000 1.084 161 A CA 0.016 52.053 52.037 0.001 0.000 0.781 161 A CB 0.255 19.255 19.000 -0.000 0.000 1.019 161 A HN 0.611 nan 8.150 nan 0.000 0.490 162 I N 4.007 124.577 120.570 -0.001 0.000 2.301 162 I HA 0.222 4.392 4.170 0.000 0.000 0.292 162 I C -0.287 175.821 176.117 -0.015 0.000 1.046 162 I CA -0.095 61.202 61.300 -0.005 0.000 1.282 162 I CB 0.287 38.287 38.000 0.000 0.000 1.409 162 I HN 0.332 nan 8.210 nan 0.000 0.484 163 I N 6.786 127.345 120.570 -0.019 0.000 2.474 163 I HA 0.287 4.457 4.170 0.000 0.000 0.294 163 I C 0.231 176.326 176.117 -0.037 0.000 1.005 163 I CA -0.946 60.339 61.300 -0.025 0.000 1.113 163 I CB 2.030 40.021 38.000 -0.015 0.000 1.289 163 I HN 0.035 nan 8.210 nan 0.000 0.436 164 V N 5.765 125.647 119.914 -0.052 0.000 2.450 164 V HA 0.110 4.230 4.120 0.000 0.000 0.281 164 V C 1.245 177.316 176.094 -0.038 0.000 1.019 164 V CA 0.257 62.518 62.300 -0.065 0.000 1.062 164 V CB 0.631 32.397 31.823 -0.095 0.000 0.979 164 V HN 1.004 nan 8.190 nan 0.000 0.477 165 A N 6.109 128.908 122.820 -0.034 0.000 2.014 165 A HA 0.321 4.641 4.320 0.000 0.000 0.210 165 A C 0.976 178.550 177.584 -0.017 0.000 1.188 165 A CA 0.381 52.406 52.037 -0.020 0.000 0.731 165 A CB 0.304 19.294 19.000 -0.017 0.000 0.858 165 A HN 0.714 nan 8.150 nan 0.000 0.464 166 R N -0.629 119.856 120.500 -0.024 0.000 2.604 166 R HA 0.556 4.896 4.340 0.000 0.000 0.270 166 R C -1.557 174.726 176.300 -0.028 0.000 1.052 166 R CA -0.644 55.444 56.100 -0.019 0.000 0.902 166 R CB 1.550 31.842 30.300 -0.015 0.000 1.233 166 R HN 0.133 nan 8.270 nan 0.000 0.455 170 G N -0.116 108.686 108.800 0.004 0.000 2.184 170 G HA2 0.016 3.976 3.960 0.000 0.000 0.264 170 G HA3 0.016 3.976 3.960 0.000 0.000 0.264 170 G C 1.036 175.937 174.900 0.002 0.000 0.975 170 G CA 0.935 46.037 45.100 0.004 0.000 0.642 170 G HN 2.128 nan 8.290 nan 0.000 0.536 171 G N -0.930 107.870 108.800 -0.000 0.000 2.621 171 G HA2 0.645 4.605 3.960 0.000 0.000 0.271 171 G HA3 0.645 4.605 3.960 0.000 0.000 0.271 171 G C 1.367 176.267 174.900 0.001 0.000 1.236 171 G CA 0.895 45.995 45.100 0.000 0.000 0.958 171 G HN 1.241 nan 8.290 nan 0.000 0.512 172 A N -0.080 122.744 122.820 0.006 0.000 1.908 172 A HA 0.096 4.416 4.320 0.000 0.000 0.218 172 A C 2.762 180.350 177.584 0.007 0.000 1.181 172 A CA 2.709 54.753 52.037 0.012 0.000 0.627 172 A CB -0.948 18.067 19.000 0.025 0.000 0.818 172 A HN 1.300 nan 8.150 nan 0.000 0.445 173 A N -0.155 122.663 122.820 -0.004 0.000 1.877 173 A HA -0.204 4.116 4.320 0.000 0.000 0.216 173 A C 1.891 179.437 177.584 -0.062 0.000 1.186 173 A CA 2.221 54.236 52.037 -0.036 0.000 0.620 173 A CB -0.727 18.230 19.000 -0.071 0.000 0.822 173 A HN 0.533 nan 8.150 nan 0.000 0.443 174 D N -0.562 119.812 120.400 -0.044 0.000 2.097 174 D HA -0.153 4.487 4.640 0.000 0.000 0.195 174 D C 2.152 178.441 176.300 -0.017 0.000 0.989 174 D CA 1.408 55.388 54.000 -0.034 0.000 0.827 174 D CB -0.218 40.575 40.800 -0.011 0.000 0.966 174 D HN 0.419 nan 8.370 nan 0.000 0.456 175 R N -0.105 120.390 120.500 -0.007 0.000 2.152 175 R HA -0.078 4.262 4.340 0.000 0.000 0.232 175 R C 2.482 178.783 176.300 0.003 0.000 1.117 175 R CA 1.291 57.393 56.100 0.003 0.000 0.981 175 R CB -0.360 29.943 30.300 0.005 0.000 0.870 175 R HN 0.294 nan 8.270 nan 0.000 0.451 176 S N -0.413 115.284 115.700 -0.005 0.000 2.423 176 S HA -0.048 4.422 4.470 0.000 0.000 0.231 176 S C 1.718 176.316 174.600 -0.003 0.000 1.014 176 S CA 0.918 59.117 58.200 -0.001 0.000 0.965 176 S CB -0.170 63.031 63.200 0.002 0.000 0.785 176 S HN 0.511 nan 8.310 nan 0.000 0.495 177 G N 0.964 109.750 108.800 -0.022 0.000 2.166 177 G HA2 -0.250 3.710 3.960 0.000 0.000 0.260 177 G HA3 -0.250 3.710 3.960 0.000 0.000 0.260 177 G C 0.525 175.411 174.900 -0.022 0.000 0.986 177 G CA 0.731 45.837 45.100 0.010 0.000 0.683 177 G HN 0.585 nan 8.290 nan 0.000 0.527 178 L N -0.888 120.268 121.223 -0.112 0.000 2.554 178 L HA 0.559 4.899 4.340 0.000 0.000 0.225 178 L C 1.084 177.827 176.870 -0.213 0.000 1.104 178 L CA 0.230 55.025 54.840 -0.076 0.000 0.866 178 L CB 0.454 42.510 42.059 -0.005 0.000 1.047 178 L HN 0.401 nan 8.230 nan 0.000 0.468 179 I N -0.954 119.309 120.570 -0.510 0.000 2.656 179 I HA 0.403 4.573 4.170 0.000 0.000 0.292 179 I C -1.299 174.387 176.117 -0.718 0.000 1.144 179 I CA -0.478 60.545 61.300 -0.462 0.000 1.038 179 I CB 1.953 39.762 38.000 -0.318 0.000 1.244 179 I HN -0.038 nan 8.210 nan 0.000 0.420 180 H N 5.223 124.255 119.070 -0.064 0.000 2.961 180 H HA 0.344 4.900 4.556 0.000 0.000 0.371 180 H C -0.886 174.411 175.328 -0.052 0.000 1.190 180 H CA -0.641 55.379 56.048 -0.047 0.000 1.138 180 H CB 2.343 32.086 29.762 -0.031 0.000 1.816 180 H HN 0.252 nan 8.280 nan 0.000 0.551 181 V N 1.435 121.399 119.914 0.083 0.000 2.644 181 V HA 0.114 4.234 4.120 0.000 0.000 0.305 181 V C 1.441 177.555 176.094 0.033 0.000 1.053 181 V CA 2.031 64.349 62.300 0.031 0.000 1.186 181 V CB 0.401 32.237 31.823 0.023 0.000 0.895 181 V HN 1.202 nan 8.190 nan 0.000 0.490 182 G N 3.721 112.526 108.800 0.008 0.000 2.234 182 G HA2 -0.188 3.772 3.960 0.000 0.000 0.235 182 G HA3 -0.188 3.772 3.960 0.000 0.000 0.235 182 G C -0.052 174.851 174.900 0.004 0.000 0.997 182 G CA 0.016 45.120 45.100 0.005 0.000 0.623 182 G HN 0.682 nan 8.290 nan 0.000 0.514 183 D N 1.101 121.504 120.400 0.005 0.000 2.399 183 D HA 0.432 5.072 4.640 0.000 0.000 0.241 183 D C 0.490 176.775 176.300 -0.026 0.000 1.133 183 D CA 0.313 54.309 54.000 -0.006 0.000 0.890 183 D CB 1.052 41.839 40.800 -0.021 0.000 1.201 183 D HN 0.558 nan 8.370 nan 0.000 0.432 184 E N 1.444 121.635 120.200 -0.016 0.000 2.156 184 E HA 0.287 4.637 4.350 0.000 0.000 0.279 184 E C -1.029 175.561 176.600 -0.016 0.000 0.965 184 E CA -0.890 55.501 56.400 -0.015 0.000 0.789 184 E CB 0.934 30.632 29.700 -0.002 0.000 1.098 184 E HN 0.160 nan 8.360 nan 0.000 0.397 185 L N 5.518 126.729 121.223 -0.020 0.000 2.319 185 L HA 0.242 4.582 4.340 0.000 0.000 0.280 185 L C 0.639 177.527 176.870 0.030 0.000 1.099 185 L CA 0.210 55.051 54.840 0.002 0.000 0.828 185 L CB 0.638 42.691 42.059 -0.011 0.000 1.150 185 L HN 0.626 nan 8.230 nan 0.000 0.442 186 R N 2.924 123.454 120.500 0.049 0.000 2.191 186 R HA 0.348 4.688 4.340 0.000 0.000 0.196 186 R C -0.317 176.016 176.300 0.055 0.000 0.991 186 R CA 0.444 56.570 56.100 0.044 0.000 1.075 186 R CB 0.207 30.529 30.300 0.037 0.000 1.040 186 R HN 0.678 nan 8.270 nan 0.000 0.526 187 E N -0.114 120.136 120.200 0.083 0.000 2.390 187 E HA 0.355 4.705 4.350 0.000 0.000 0.277 187 E C -1.653 175.018 176.600 0.119 0.000 0.939 187 E CA -0.689 55.756 56.400 0.075 0.000 0.769 187 E CB 3.317 33.043 29.700 0.044 0.000 1.251 187 E HN -0.203 nan 8.360 nan 0.000 0.450 188 V N 2.945 122.902 119.914 0.072 0.000 2.482 188 V HA 0.292 4.412 4.120 0.000 0.000 0.295 188 V C -0.791 175.262 176.094 -0.069 0.000 1.026 188 V CA -0.432 61.878 62.300 0.017 0.000 0.856 188 V CB 1.063 32.946 31.823 0.100 0.000 1.001 188 V HN 0.771 nan 8.190 nan 0.000 0.424 189 N N 4.922 123.532 118.700 -0.151 0.000 2.721 189 N HA -0.199 4.542 4.740 0.000 0.000 0.249 189 N C 1.102 176.576 175.510 -0.059 0.000 1.072 189 N CA 1.855 54.835 53.050 -0.116 0.000 0.710 189 N CB -1.230 37.189 38.487 -0.113 0.000 0.993 189 N HN 1.840 nan 8.380 nan 0.000 0.547 190 G N -1.351 107.425 108.800 -0.041 0.000 2.184 190 G HA2 -0.329 3.631 3.960 0.000 0.000 0.264 190 G HA3 -0.329 3.631 3.960 0.000 0.000 0.264 190 G C 0.146 175.041 174.900 -0.008 0.000 0.975 190 G CA 0.407 45.495 45.100 -0.020 0.000 0.642 190 G HN 0.520 nan 8.290 nan 0.000 0.536 191 I N 2.446 123.012 120.570 -0.006 0.000 2.301 191 I HA 0.304 4.474 4.170 0.000 0.000 0.292 191 I C -1.989 174.138 176.117 0.016 0.000 1.046 191 I CA -2.305 58.997 61.300 0.003 0.000 1.282 191 I CB 1.385 39.387 38.000 0.003 0.000 1.409 191 I HN -0.142 nan 8.210 nan 0.000 0.484 192 P HA -0.019 nan 4.420 nan 0.000 0.271 192 P C 0.911 178.224 177.300 0.022 0.000 1.216 192 P CA -0.244 62.868 63.100 0.020 0.000 0.776 192 P CB 0.890 32.599 31.700 0.014 0.000 0.881 193 V N 1.075 121.005 119.914 0.027 0.000 3.235 193 V HA -0.099 4.021 4.120 0.000 0.000 0.259 193 V C 1.506 177.611 176.094 0.018 0.000 1.133 193 V CA 1.258 63.573 62.300 0.025 0.000 1.128 193 V CB -1.305 30.536 31.823 0.030 0.000 0.757 193 V HN 0.571 nan 8.190 nan 0.000 0.469 194 E N 2.577 122.787 120.200 0.016 0.000 2.274 194 E HA -0.190 4.160 4.350 0.000 0.000 0.194 194 E C 0.914 177.520 176.600 0.010 0.000 0.996 194 E CA 1.287 57.695 56.400 0.013 0.000 0.840 194 E CB -0.428 29.279 29.700 0.012 0.000 0.772 194 E HN 0.780 nan 8.360 nan 0.000 0.491 195 D N 0.816 121.222 120.400 0.010 0.000 2.525 195 D HA 0.196 4.836 4.640 0.000 0.000 0.229 195 D C -0.272 176.033 176.300 0.008 0.000 1.202 195 D CA -0.304 53.701 54.000 0.008 0.000 0.828 195 D CB 0.112 40.916 40.800 0.007 0.000 1.008 195 D HN -0.007 nan 8.370 nan 0.000 0.493 196 K N -0.093 120.313 120.400 0.010 0.000 2.395 196 K HA 0.530 4.850 4.320 0.000 0.000 0.247 196 K C -0.028 176.578 176.600 0.010 0.000 0.973 196 K CA -0.881 55.412 56.287 0.010 0.000 0.828 196 K CB 2.531 35.038 32.500 0.013 0.000 1.272 196 K HN -0.166 nan 8.250 nan 0.000 0.439 197 R N 1.016 121.522 120.500 0.009 0.000 2.560 197 R HA 0.139 4.479 4.340 0.000 0.000 0.270 197 R C -1.845 174.461 176.300 0.009 0.000 1.074 197 R CA -1.830 54.274 56.100 0.008 0.000 1.140 197 R CB 0.238 30.541 30.300 0.006 0.000 1.073 197 R HN 0.310 nan 8.270 nan 0.000 0.527 198 P HA -0.203 nan 4.420 nan 0.000 0.216 198 P C 0.842 178.148 177.300 0.009 0.000 1.150 198 P CA 1.247 64.352 63.100 0.008 0.000 0.837 198 P CB 0.206 31.910 31.700 0.005 0.000 0.786 199 E N -0.113 120.092 120.200 0.008 0.000 2.118 199 E HA -0.253 4.097 4.350 0.000 0.000 0.195 199 E C 2.066 178.672 176.600 0.010 0.000 0.992 199 E CA 1.103 57.508 56.400 0.008 0.000 0.804 199 E CB -0.198 29.506 29.700 0.006 0.000 0.741 199 E HN 0.261 nan 8.360 nan 0.000 0.458 200 E N 0.170 120.376 120.200 0.011 0.000 2.047 200 E HA -0.182 4.168 4.350 0.000 0.000 0.191 200 E C 2.106 178.717 176.600 0.018 0.000 0.987 200 E CA 1.250 57.657 56.400 0.013 0.000 0.799 200 E CB -0.090 29.617 29.700 0.011 0.000 0.752 200 E HN 0.335 nan 8.360 nan 0.000 0.449 201 I N 0.921 121.504 120.570 0.021 0.000 2.179 201 I HA -0.291 3.879 4.170 0.000 0.000 0.242 201 I C 2.417 178.555 176.117 0.035 0.000 1.088 201 I CA 1.032 62.350 61.300 0.031 0.000 1.357 201 I CB -0.255 37.763 38.000 0.029 0.000 1.051 201 I HN 0.204 nan 8.210 nan 0.000 0.409 202 I N 0.272 120.857 120.570 0.025 0.000 2.226 202 I HA -0.317 3.853 4.170 0.000 0.000 0.245 202 I C 2.616 178.749 176.117 0.026 0.000 1.100 202 I CA 1.479 62.794 61.300 0.024 0.000 1.374 202 I CB -0.413 37.595 38.000 0.014 0.000 1.057 202 I HN 0.307 nan 8.210 nan 0.000 0.413 203 Q N 0.470 120.282 119.800 0.021 0.000 2.124 203 Q HA -0.172 4.168 4.340 0.000 0.000 0.202 203 Q C 2.378 178.391 176.000 0.022 0.000 0.977 203 Q CA 1.446 57.260 55.803 0.018 0.000 0.850 203 Q CB -0.087 28.659 28.738 0.013 0.000 0.901 203 Q HN 0.554 nan 8.270 nan 0.000 0.429 204 I N 0.563 121.149 120.570 0.027 0.000 2.226 204 I HA -0.294 3.876 4.170 0.000 0.000 0.245 204 I C 2.073 178.215 176.117 0.041 0.000 1.100 204 I CA 1.048 62.365 61.300 0.027 0.000 1.374 204 I CB -0.229 37.789 38.000 0.030 0.000 1.057 204 I HN 0.211 nan 8.210 nan 0.000 0.413 205 L N 0.406 121.669 121.223 0.066 0.000 2.083 205 L HA -0.177 4.163 4.340 0.000 0.000 0.209 205 L C 2.737 179.644 176.870 0.061 0.000 1.083 205 L CA 1.308 56.205 54.840 0.095 0.000 0.752 205 L CB -0.675 41.449 42.059 0.109 0.000 0.899 205 L HN 0.245 nan 8.230 nan 0.000 0.433 206 A N -1.242 121.602 122.820 0.040 0.000 1.975 206 A HA -0.089 4.231 4.320 0.000 0.000 0.215 206 A C 2.150 179.745 177.584 0.019 0.000 1.170 206 A CA 0.743 52.797 52.037 0.028 0.000 0.656 206 A CB -0.063 18.950 19.000 0.021 0.000 0.821 206 A HN 0.331 nan 8.150 nan 0.000 0.449 207 Q N 0.467 120.276 119.800 0.015 0.000 2.408 207 Q HA 0.078 4.418 4.340 0.000 0.000 0.205 207 Q C 0.803 176.804 176.000 0.001 0.000 0.919 207 Q CA 0.649 56.456 55.803 0.007 0.000 0.932 207 Q CB -0.018 28.723 28.738 0.006 0.000 1.058 207 Q HN 0.712 nan 8.270 nan 0.000 0.517 208 S N 1.369 117.069 115.700 0.001 0.000 2.614 208 S HA 0.413 4.883 4.470 0.000 0.000 0.265 208 S C 0.096 174.689 174.600 -0.011 0.000 1.303 208 S CA -0.655 57.537 58.200 -0.013 0.000 1.000 208 S CB 1.177 64.360 63.200 -0.028 0.000 0.935 208 S HN 0.246 nan 8.310 nan 0.000 0.551 209 Q N -0.317 119.471 119.800 -0.020 0.000 2.462 209 Q HA 0.667 5.007 4.340 0.000 0.000 0.285 209 Q C 0.060 176.045 176.000 -0.025 0.000 1.035 209 Q CA -0.810 54.983 55.803 -0.016 0.000 0.799 209 Q CB 1.014 29.746 28.738 -0.010 0.000 1.452 209 Q HN 1.589 nan 8.270 nan 0.000 0.404 210 G N 0.771 109.559 108.800 -0.020 0.000 2.512 210 G HA2 0.028 3.988 3.960 0.000 0.000 0.240 210 G HA3 0.028 3.988 3.960 0.000 0.000 0.240 210 G C -0.180 174.699 174.900 -0.036 0.000 1.246 210 G CA -0.142 44.944 45.100 -0.024 0.000 0.919 210 G HN 1.532 nan 8.290 nan 0.000 0.577 211 A N -0.240 122.555 122.820 -0.042 0.000 2.511 211 A HA 0.578 4.898 4.320 0.000 0.000 0.242 211 A C 0.257 177.779 177.584 -0.102 0.000 1.069 211 A CA 1.046 53.048 52.037 -0.058 0.000 0.763 211 A CB 0.255 19.225 19.000 -0.049 0.000 1.001 211 A HN 1.923 nan 8.150 nan 0.000 0.498 212 I N 1.797 122.274 120.570 -0.155 0.000 2.569 212 I HA 0.403 4.573 4.170 0.000 0.000 0.290 212 I C -0.473 175.387 176.117 -0.429 0.000 1.088 212 I CA -0.117 60.999 61.300 -0.307 0.000 1.047 212 I CB 2.139 39.918 38.000 -0.367 0.000 1.237 212 I HN 0.595 nan 8.210 nan 0.000 0.421 213 T N 7.279 121.575 114.554 -0.430 0.000 2.829 213 T HA 0.558 4.908 4.350 0.000 0.000 0.282 213 T C -0.868 173.526 174.700 -0.511 0.000 0.990 213 T CA -0.016 61.880 62.100 -0.340 0.000 1.028 213 T CB 0.560 69.332 68.868 -0.160 0.000 0.951 213 T HN 0.242 nan 8.240 nan 0.000 0.460 214 F N 1.744 121.689 119.950 -0.009 0.000 2.532 214 F HA 0.524 5.051 4.527 0.000 0.000 0.321 214 F C 0.430 176.227 175.800 -0.005 0.000 1.089 214 F CA -1.192 56.803 58.000 -0.008 0.000 0.926 214 F CB 1.693 40.686 39.000 -0.012 0.000 1.168 214 F HN 0.263 nan 8.300 nan 0.000 0.459 215 K N 5.006 125.514 120.400 0.180 0.000 2.240 215 K HA 0.708 5.028 4.320 0.000 0.000 0.271 215 K C -1.079 175.582 176.600 0.102 0.000 1.018 215 K CA -0.401 55.951 56.287 0.107 0.000 0.874 215 K CB 0.780 33.319 32.500 0.065 0.000 1.098 215 K HN 0.772 nan 8.250 nan 0.000 0.458 216 I N 1.343 121.957 120.570 0.074 0.000 2.934 216 I HA 0.506 4.676 4.170 0.000 0.000 0.306 216 I C -0.939 175.196 176.117 0.030 0.000 1.110 216 I CA -1.273 60.051 61.300 0.041 0.000 1.019 216 I CB 2.021 40.032 38.000 0.018 0.000 1.227 216 I HN 0.431 nan 8.210 nan 0.000 0.434 217 I N 4.187 124.768 120.570 0.019 0.000 2.328 217 I HA 0.410 4.580 4.170 0.000 0.000 0.287 217 I C -2.309 173.818 176.117 0.016 0.000 1.012 217 I CA -1.969 59.342 61.300 0.017 0.000 1.195 217 I CB 1.282 39.289 38.000 0.013 0.000 1.350 217 I HN 0.325 nan 8.210 nan 0.000 0.464 218 P HA 0.051 nan 4.420 nan 0.000 0.268 218 P C 0.453 177.765 177.300 0.020 0.000 1.205 218 P CA -0.035 63.083 63.100 0.031 0.000 0.771 218 P CB 0.609 32.333 31.700 0.039 0.000 0.858 219 G N 0.000 108.813 108.800 0.022 0.000 5.446 219 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 219 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 219 G CA 0.000 45.106 45.100 0.010 0.000 0.502 219 G HN 0.000 nan 8.290 nan 0.000 0.925