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 3eq5_1_E DATA FIRST_RESID 142 DATA SEQUENCE TELTQTVLEG ESISCFQVGG EKRLCLPQVL NSVLREFTLQ QINTVCDELY DATA SEQUENCE IYCSRCTSDQ LHILKVLGIL PFNAPSCGLI TLTDAQRLCN ALLRP 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 142 T HA 0.000 nan 4.350 nan 0.000 0.228 142 T C 0.000 174.775 174.700 0.125 0.000 1.109 142 T CA 0.000 62.109 62.100 0.015 0.000 1.349 142 T CB 0.000 68.785 68.868 -0.138 0.000 0.612 143 E N 2.559 122.851 120.200 0.152 0.000 2.283 143 E HA 0.592 4.942 4.350 -0.000 0.000 0.278 143 E C -0.408 176.328 176.600 0.227 0.000 1.027 143 E CA -0.950 55.548 56.400 0.163 0.000 0.843 143 E CB 1.117 30.871 29.700 0.089 0.000 1.062 143 E HN 0.771 nan 8.360 nan 0.000 0.401 144 L N 3.969 125.287 121.223 0.159 0.000 2.305 144 L HA 0.434 4.774 4.340 -0.000 0.000 0.281 144 L C 0.070 176.885 176.870 -0.092 0.000 1.085 144 L CA 0.121 54.913 54.840 -0.079 0.000 0.813 144 L CB 1.100 43.029 42.059 -0.216 0.000 1.157 144 L HN 0.652 nan 8.230 nan 0.000 0.436 145 T N 3.263 117.737 114.554 -0.133 0.000 2.768 145 T HA 0.557 4.907 4.350 -0.000 0.000 0.268 145 T C -1.284 173.344 174.700 -0.120 0.000 0.969 145 T CA -0.490 61.559 62.100 -0.086 0.000 1.008 145 T CB 1.317 70.162 68.868 -0.038 0.000 1.371 145 T HN 0.803 nan 8.240 nan 0.000 0.587 146 Q N -0.009 119.744 119.800 -0.079 0.000 2.377 146 Q HA 0.672 5.012 4.340 -0.000 0.000 0.279 146 Q C -1.481 174.490 176.000 -0.049 0.000 1.049 146 Q CA -1.000 54.758 55.803 -0.076 0.000 0.825 146 Q CB 2.051 30.749 28.738 -0.066 0.000 1.401 146 Q HN 0.563 nan 8.270 nan 0.000 0.404 147 T N 0.274 114.801 114.554 -0.046 0.000 2.923 147 T HA 0.402 4.752 4.350 -0.000 0.000 0.311 147 T C -1.114 173.571 174.700 -0.025 0.000 1.183 147 T CA -0.426 61.656 62.100 -0.030 0.000 1.020 147 T CB 1.829 70.682 68.868 -0.025 0.000 1.165 147 T HN 0.477 nan 8.240 nan 0.000 0.482 148 V N 4.713 124.617 119.914 -0.018 0.000 2.637 148 V HA 0.539 4.659 4.120 -0.000 0.000 0.296 148 V C -0.110 175.977 176.094 -0.011 0.000 1.046 148 V CA -0.299 61.992 62.300 -0.014 0.000 1.066 148 V CB 1.040 32.858 31.823 -0.010 0.000 0.968 148 V HN 0.740 nan 8.190 nan 0.000 0.483 149 L N 4.511 125.728 121.223 -0.010 0.000 2.491 149 L HA 0.535 4.875 4.340 -0.000 0.000 0.267 149 L C 0.027 176.897 176.870 -0.000 0.000 0.971 149 L CA 0.047 54.883 54.840 -0.006 0.000 0.857 149 L CB 1.343 43.398 42.059 -0.008 0.000 1.226 149 L HN 0.715 nan 8.230 nan 0.000 0.408 150 E N 4.036 124.237 120.200 0.003 0.000 2.297 150 E HA -0.240 4.110 4.350 -0.000 0.000 0.228 150 E C 0.940 177.544 176.600 0.008 0.000 1.213 150 E CA 1.127 57.533 56.400 0.009 0.000 0.712 150 E CB -1.428 28.283 29.700 0.019 0.000 1.202 150 E HN 1.297 nan 8.360 nan 0.000 0.376 151 G N 0.303 109.104 108.800 0.003 0.000 2.160 151 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.251 151 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.251 151 G C -0.027 174.872 174.900 -0.002 0.000 1.008 151 G CA 0.903 46.003 45.100 0.001 0.000 0.724 151 G HN 0.370 nan 8.290 nan 0.000 0.514 152 E N -0.046 120.153 120.200 -0.003 0.000 2.256 152 E HA 0.617 4.966 4.350 -0.000 0.000 0.268 152 E C -0.090 176.502 176.600 -0.013 0.000 0.877 152 E CA -0.354 56.042 56.400 -0.006 0.000 0.757 152 E CB 1.440 31.138 29.700 -0.003 0.000 1.183 152 E HN 0.209 nan 8.360 nan 0.000 0.418 153 S N 5.805 121.494 115.700 -0.017 0.000 2.494 153 S HA 0.276 4.746 4.470 -0.000 0.000 0.312 153 S C -0.180 174.399 174.600 -0.034 0.000 1.121 153 S CA -0.661 57.524 58.200 -0.025 0.000 1.068 153 S CB -0.380 62.805 63.200 -0.025 0.000 1.141 153 S HN 0.406 nan 8.310 nan 0.000 0.527 154 I N 4.189 124.736 120.570 -0.038 0.000 2.365 154 I HA 0.240 4.410 4.170 -0.000 0.000 0.291 154 I C 0.973 177.043 176.117 -0.078 0.000 1.004 154 I CA -0.262 61.009 61.300 -0.050 0.000 1.311 154 I CB 1.126 39.102 38.000 -0.040 0.000 1.401 154 I HN 0.451 nan 8.210 nan 0.000 0.491 155 S N 5.428 121.065 115.700 -0.105 0.000 2.564 155 S HA 0.396 4.866 4.470 -0.000 0.000 0.278 155 S C -0.020 174.446 174.600 -0.223 0.000 1.333 155 S CA -0.425 57.672 58.200 -0.171 0.000 1.048 155 S CB 0.534 63.616 63.200 -0.196 0.000 0.900 155 S HN 0.836 nan 8.310 nan 0.000 0.505 156 C N 1.682 120.799 119.300 -0.305 0.000 3.285 156 C HA 0.740 5.200 4.460 -0.000 0.000 0.325 156 C C -1.338 173.414 174.990 -0.396 0.000 1.304 156 C CA -1.435 57.406 59.018 -0.295 0.000 1.319 156 C CB -0.196 27.478 27.740 -0.111 0.000 1.640 156 C HN 0.675 nan 8.230 nan 0.000 0.477 157 F N 1.240 121.187 119.950 -0.004 0.000 2.415 157 F HA 0.525 5.052 4.527 -0.000 0.000 0.348 157 F C 0.596 176.396 175.800 0.000 0.000 1.119 157 F CA -0.101 57.898 58.000 -0.002 0.000 1.069 157 F CB 1.501 40.500 39.000 -0.001 0.000 1.124 157 F HN 0.730 nan 8.300 nan 0.000 0.472 158 Q N 3.340 123.246 119.800 0.177 0.000 2.381 158 Q HA 0.296 4.636 4.340 -0.000 0.000 0.243 158 Q C -1.225 174.835 176.000 0.101 0.000 1.154 158 Q CA -0.029 55.836 55.803 0.104 0.000 0.899 158 Q CB 0.486 29.264 28.738 0.067 0.000 1.396 158 Q HN 0.495 nan 8.270 nan 0.000 0.485 159 V N 5.333 125.299 119.914 0.086 0.000 2.277 159 V HA 0.616 4.736 4.120 -0.000 0.000 0.269 159 V C 1.054 177.170 176.094 0.036 0.000 1.036 159 V CA 0.301 62.633 62.300 0.053 0.000 0.821 159 V CB 0.025 31.876 31.823 0.046 0.000 1.052 159 V HN 1.023 nan 8.190 nan 0.000 0.462 160 G N 5.146 113.963 108.800 0.028 0.000 2.561 160 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.289 160 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.289 160 G C 0.952 175.865 174.900 0.022 0.000 1.169 160 G CA 0.314 45.427 45.100 0.021 0.000 0.980 160 G HN 1.316 nan 8.290 nan 0.000 0.550 161 G N 0.536 109.348 108.800 0.019 0.000 3.141 161 G HA2 0.479 4.439 3.960 -0.000 0.000 0.218 161 G HA3 0.479 4.439 3.960 -0.000 0.000 0.218 161 G C 0.431 175.344 174.900 0.020 0.000 1.170 161 G CA 1.042 46.153 45.100 0.018 0.000 0.769 161 G HN 0.663 nan 8.290 nan 0.000 0.546 162 E N 0.116 120.332 120.200 0.026 0.000 2.227 162 E HA 0.388 4.738 4.350 -0.000 0.000 0.268 162 E C -0.739 175.884 176.600 0.039 0.000 0.907 162 E CA -0.633 55.785 56.400 0.030 0.000 0.786 162 E CB 1.853 31.572 29.700 0.032 0.000 1.191 162 E HN 0.008 nan 8.360 nan 0.000 0.411 163 K N 2.401 122.822 120.400 0.034 0.000 2.240 163 K HA 0.359 4.679 4.320 -0.000 0.000 0.271 163 K C -0.517 176.111 176.600 0.046 0.000 1.018 163 K CA -0.426 55.885 56.287 0.039 0.000 0.874 163 K CB 1.326 33.836 32.500 0.017 0.000 1.098 163 K HN 0.177 nan 8.250 nan 0.000 0.458 164 R N 3.449 123.996 120.500 0.079 0.000 2.215 164 R HA 0.224 4.564 4.340 -0.000 0.000 0.337 164 R C -0.632 175.710 176.300 0.070 0.000 1.010 164 R CA -0.886 55.269 56.100 0.092 0.000 0.871 164 R CB 0.289 30.675 30.300 0.144 0.000 1.134 164 R HN 0.194 nan 8.270 nan 0.000 0.477 165 L N 1.986 123.226 121.223 0.028 0.000 2.436 165 L HA 0.130 4.470 4.340 -0.000 0.000 0.265 165 L C 0.547 177.419 176.870 0.002 0.000 1.168 165 L CA -0.240 54.594 54.840 -0.010 0.000 0.815 165 L CB 0.655 42.706 42.059 -0.013 0.000 1.109 165 L HN 0.645 nan 8.230 nan 0.000 0.462 166 C N 3.458 122.738 119.300 -0.034 0.000 2.624 166 C HA 0.121 4.581 4.460 -0.000 0.000 0.397 166 C C 1.827 176.815 174.990 -0.003 0.000 1.331 166 C CA -0.587 58.422 59.018 -0.016 0.000 1.716 166 C CB -1.154 26.553 27.740 -0.054 0.000 2.452 166 C HN 0.786 nan 8.230 nan 0.000 0.586 167 L N 8.761 129.993 121.223 0.015 0.000 2.027 167 L HA 0.131 4.471 4.340 -0.000 0.000 0.206 167 L C -0.628 176.247 176.870 0.008 0.000 1.074 167 L CA 2.068 56.915 54.840 0.013 0.000 0.745 167 L CB -1.439 40.633 42.059 0.021 0.000 0.898 167 L HN 0.490 nan 8.230 nan 0.000 0.433 168 P HA -0.224 nan 4.420 nan 0.000 0.216 168 P C 1.531 178.832 177.300 0.002 0.000 1.153 168 P CA 1.611 64.715 63.100 0.006 0.000 0.858 168 P CB -0.084 31.618 31.700 0.004 0.000 0.789 169 Q N -0.913 118.883 119.800 -0.006 0.000 2.124 169 Q HA -0.097 4.243 4.340 -0.000 0.000 0.202 169 Q C 2.051 178.050 176.000 -0.001 0.000 0.977 169 Q CA 1.257 57.055 55.803 -0.009 0.000 0.850 169 Q CB -0.536 28.189 28.738 -0.023 0.000 0.901 169 Q HN 0.152 nan 8.270 nan 0.000 0.429 170 V N 0.951 120.865 119.914 -0.000 0.000 2.323 170 V HA -0.233 3.887 4.120 -0.000 0.000 0.244 170 V C 2.169 178.274 176.094 0.018 0.000 1.041 170 V CA 1.414 63.718 62.300 0.006 0.000 1.025 170 V CB -0.461 31.362 31.823 -0.001 0.000 0.656 170 V HN 0.318 nan 8.190 nan 0.000 0.451 171 L N 0.355 121.589 121.223 0.017 0.000 2.093 171 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 171 L C 1.871 178.762 176.870 0.034 0.000 1.085 171 L CA 1.266 56.123 54.840 0.028 0.000 0.755 171 L CB -0.516 41.556 42.059 0.021 0.000 0.904 171 L HN 0.382 nan 8.230 nan 0.000 0.435 172 N N -1.177 117.536 118.700 0.022 0.000 2.280 172 N HA -0.014 4.726 4.740 -0.000 0.000 0.192 172 N C 1.332 176.852 175.510 0.016 0.000 1.109 172 N CA 0.889 53.950 53.050 0.019 0.000 0.855 172 N CB 0.698 39.192 38.487 0.011 0.000 0.974 172 N HN 0.380 nan 8.380 nan 0.000 0.482 173 S N -2.092 113.620 115.700 0.020 0.000 3.770 173 S HA 0.097 4.567 4.470 -0.000 0.000 0.238 173 S C 1.567 176.184 174.600 0.028 0.000 1.143 173 S CA 0.003 58.212 58.200 0.016 0.000 0.869 173 S CB -0.166 63.038 63.200 0.007 0.000 1.057 173 S HN -0.135 nan 8.310 nan 0.000 0.507 174 V N 2.470 122.404 119.914 0.034 0.000 2.343 174 V HA 0.172 4.292 4.120 -0.000 0.000 0.247 174 V C 1.563 177.717 176.094 0.100 0.000 1.051 174 V CA 1.646 63.976 62.300 0.050 0.000 1.036 174 V CB -0.735 31.109 31.823 0.035 0.000 0.654 174 V HN 0.521 nan 8.190 nan 0.000 0.451 175 L N -0.161 121.132 121.223 0.117 0.000 3.154 175 L HA 0.319 4.659 4.340 -0.000 0.000 0.266 175 L C 1.792 178.780 176.870 0.196 0.000 1.300 175 L CA -0.254 54.728 54.840 0.238 0.000 1.028 175 L CB 0.081 42.242 42.059 0.170 0.000 1.412 175 L HN 0.120 nan 8.230 nan 0.000 0.564 176 R N 1.868 122.423 120.500 0.092 0.000 2.115 176 R HA -0.173 4.167 4.340 -0.000 0.000 0.230 176 R C 2.051 178.345 176.300 -0.010 0.000 1.111 176 R CA 1.807 57.929 56.100 0.037 0.000 0.976 176 R CB -0.042 30.263 30.300 0.009 0.000 0.870 176 R HN 0.602 nan 8.270 nan 0.000 0.445 177 E N -0.867 119.277 120.200 -0.093 0.000 2.409 177 E HA -0.118 4.232 4.350 -0.000 0.000 0.198 177 E C -0.560 175.771 176.600 -0.448 0.000 1.024 177 E CA 0.352 56.573 56.400 -0.299 0.000 0.861 177 E CB -0.132 29.298 29.700 -0.450 0.000 0.788 177 E HN 0.201 nan 8.360 nan 0.000 0.521 178 F N 2.171 122.115 119.950 -0.011 0.000 2.450 178 F HA 0.225 4.752 4.527 -0.000 0.000 0.332 178 F C 0.797 176.589 175.800 -0.012 0.000 1.093 178 F CA -1.015 56.978 58.000 -0.013 0.000 1.003 178 F CB 1.605 40.596 39.000 -0.015 0.000 1.151 178 F HN -0.190 nan 8.300 nan 0.000 0.474 179 T N 0.370 115.021 114.554 0.161 0.000 2.898 179 T HA 0.154 4.504 4.350 -0.000 0.000 0.301 179 T C 1.146 175.894 174.700 0.079 0.000 1.049 179 T CA -0.648 61.504 62.100 0.086 0.000 1.095 179 T CB 0.892 69.794 68.868 0.055 0.000 0.976 179 T HN 0.734 nan 8.240 nan 0.000 0.539 180 L N 1.065 122.317 121.223 0.049 0.000 2.131 180 L HA -0.127 4.213 4.340 -0.000 0.000 0.210 180 L C 3.123 180.005 176.870 0.020 0.000 1.092 180 L CA 1.529 56.388 54.840 0.033 0.000 0.759 180 L CB -0.390 41.683 42.059 0.024 0.000 0.903 180 L HN 0.921 nan 8.230 nan 0.000 0.435 181 Q N -0.711 119.101 119.800 0.020 0.000 2.079 181 Q HA -0.296 4.044 4.340 -0.000 0.000 0.200 181 Q C 2.181 178.183 176.000 0.003 0.000 0.974 181 Q CA 1.873 57.681 55.803 0.009 0.000 0.840 181 Q CB -0.061 28.683 28.738 0.011 0.000 0.898 181 Q HN 0.577 nan 8.270 nan 0.000 0.430 182 Q N -0.422 119.390 119.800 0.021 0.000 2.297 182 Q HA -0.094 4.246 4.340 -0.000 0.000 0.204 182 Q C 1.854 177.837 176.000 -0.028 0.000 0.962 182 Q CA 0.536 56.348 55.803 0.014 0.000 0.879 182 Q CB 0.248 29.030 28.738 0.073 0.000 0.947 182 Q HN 0.414 nan 8.270 nan 0.000 0.462 183 I N 0.963 121.522 120.570 -0.019 0.000 2.233 183 I HA -0.220 3.950 4.170 -0.000 0.000 0.243 183 I C 1.799 177.871 176.117 -0.075 0.000 1.093 183 I CA 1.131 62.394 61.300 -0.062 0.000 1.380 183 I CB -1.192 36.794 38.000 -0.024 0.000 1.067 183 I HN 0.316 nan 8.210 nan 0.000 0.413 184 N N 0.143 118.813 118.700 -0.050 0.000 2.309 184 N HA -0.146 4.594 4.740 -0.000 0.000 0.182 184 N C 1.829 177.289 175.510 -0.083 0.000 1.018 184 N CA 1.418 54.432 53.050 -0.060 0.000 0.876 184 N CB 0.035 38.503 38.487 -0.032 0.000 0.972 184 N HN 0.337 nan 8.380 nan 0.000 0.434 185 T N 0.435 114.944 114.554 -0.075 0.000 2.857 185 T HA -0.001 4.349 4.350 -0.000 0.000 0.266 185 T C 2.001 176.626 174.700 -0.125 0.000 1.048 185 T CA 0.578 62.626 62.100 -0.087 0.000 1.139 185 T CB 0.036 68.868 68.868 -0.060 0.000 0.874 185 T HN -0.105 nan 8.240 nan 0.000 0.455 186 V N 0.657 120.494 119.914 -0.128 0.000 2.667 186 V HA -0.109 4.011 4.120 -0.000 0.000 0.252 186 V C 2.825 178.810 176.094 -0.181 0.000 1.065 186 V CA 1.276 63.484 62.300 -0.152 0.000 1.083 186 V CB -0.711 31.015 31.823 -0.162 0.000 0.692 186 V HN 0.632 nan 8.190 nan 0.000 0.468 187 C N 0.297 119.490 119.300 -0.179 0.000 2.446 187 C HA -0.129 4.331 4.460 -0.000 0.000 0.277 187 C C 2.440 177.239 174.990 -0.318 0.000 1.275 187 C CA 0.951 59.838 59.018 -0.218 0.000 1.727 187 C CB -0.918 26.711 27.740 -0.185 0.000 2.010 187 C HN 0.595 nan 8.230 nan 0.000 0.486 188 D N 0.254 120.477 120.400 -0.294 0.000 2.224 188 D HA -0.084 4.556 4.640 -0.000 0.000 0.205 188 D C 2.012 178.004 176.300 -0.513 0.000 0.965 188 D CA 0.859 54.644 54.000 -0.359 0.000 0.852 188 D CB -0.428 40.248 40.800 -0.207 0.000 0.947 188 D HN 0.552 nan 8.370 nan 0.000 0.494 189 E N 0.153 120.120 120.200 -0.388 0.000 2.072 189 E HA -0.037 4.313 4.350 -0.000 0.000 0.191 189 E C 1.472 177.782 176.600 -0.484 0.000 0.985 189 E CA 0.775 56.945 56.400 -0.383 0.000 0.801 189 E CB 0.044 29.617 29.700 -0.211 0.000 0.750 189 E HN 0.216 nan 8.360 nan 0.000 0.452 190 L N -0.567 120.445 121.223 -0.351 0.000 2.667 190 L HA 0.186 4.526 4.340 -0.000 0.000 0.232 190 L C -0.400 176.444 176.870 -0.043 0.000 1.138 190 L CA -0.255 54.496 54.840 -0.147 0.000 0.921 190 L CB 0.024 42.028 42.059 -0.093 0.000 1.180 190 L HN 0.186 nan 8.230 nan 0.000 0.487 191 Y N -0.806 119.387 120.300 -0.178 0.000 3.389 191 Y HA -0.229 4.320 4.550 -0.000 0.000 0.213 191 Y C 0.321 175.997 175.900 -0.373 0.000 1.272 191 Y CA -0.005 57.941 58.100 -0.258 0.000 1.444 191 Y CB -2.395 36.037 38.460 -0.046 0.000 1.445 191 Y HN 0.156 nan 8.280 nan 0.000 0.583 192 I N 0.764 121.111 120.570 -0.372 0.000 2.331 192 I HA 0.267 4.437 4.170 -0.000 0.000 0.292 192 I C -0.263 175.582 176.117 -0.453 0.000 0.998 192 I CA -0.572 60.566 61.300 -0.270 0.000 1.267 192 I CB 0.675 38.580 38.000 -0.158 0.000 1.386 192 I HN 0.034 nan 8.210 nan 0.000 0.476 193 Y N 4.872 125.192 120.300 0.034 0.000 2.332 193 Y HA 0.329 4.879 4.550 -0.000 0.000 0.326 193 Y C -0.030 175.882 175.900 0.021 0.000 0.978 193 Y CA -0.759 57.357 58.100 0.026 0.000 1.205 193 Y CB 1.466 39.947 38.460 0.034 0.000 1.131 193 Y HN 0.480 nan 8.280 nan 0.000 0.462 194 C N 2.898 122.284 119.300 0.144 0.000 2.527 194 C HA 0.535 4.995 4.460 -0.000 0.000 0.396 194 C C 0.879 175.922 174.990 0.088 0.000 1.289 194 C CA -0.694 58.378 59.018 0.091 0.000 2.047 194 C CB -0.408 27.366 27.740 0.057 0.000 2.568 194 C HN 0.945 nan 8.230 nan 0.000 0.573 195 S N 3.355 119.097 115.700 0.070 0.000 2.655 195 S HA 0.539 5.009 4.470 -0.000 0.000 0.265 195 S C -0.391 174.235 174.600 0.044 0.000 1.240 195 S CA -0.573 57.657 58.200 0.051 0.000 0.986 195 S CB 0.740 63.965 63.200 0.041 0.000 0.985 195 S HN 0.810 nan 8.310 nan 0.000 0.562 196 R N -0.805 119.712 120.500 0.030 0.000 2.589 196 R HA 0.512 4.852 4.340 -0.000 0.000 0.293 196 R C -0.861 175.447 176.300 0.012 0.000 0.963 196 R CA -0.762 55.353 56.100 0.025 0.000 0.905 196 R CB 0.912 31.223 30.300 0.018 0.000 1.144 196 R HN 0.831 nan 8.270 nan 0.000 0.459 197 C N 2.355 121.666 119.300 0.019 0.000 2.702 197 C HA 0.102 4.562 4.460 -0.000 0.000 0.411 197 C C 1.319 176.282 174.990 -0.045 0.000 1.286 197 C CA -0.307 58.703 59.018 -0.012 0.000 1.979 197 C CB 0.106 27.866 27.740 0.033 0.000 2.728 197 C HN 0.848 nan 8.230 nan 0.000 0.652 198 T N -0.154 114.339 114.554 -0.101 0.000 2.754 198 T HA 0.122 4.472 4.350 -0.000 0.000 0.286 198 T C 1.271 175.933 174.700 -0.063 0.000 0.997 198 T CA 0.187 62.235 62.100 -0.086 0.000 0.982 198 T CB 0.690 69.486 68.868 -0.119 0.000 1.027 198 T HN 0.720 nan 8.240 nan 0.000 0.529 199 S N 0.172 115.845 115.700 -0.045 0.000 2.370 199 S HA -0.167 4.303 4.470 -0.000 0.000 0.226 199 S C 1.469 176.061 174.600 -0.013 0.000 1.033 199 S CA 1.865 60.050 58.200 -0.024 0.000 1.011 199 S CB -1.037 62.146 63.200 -0.029 0.000 0.852 199 S HN 0.755 nan 8.310 nan 0.000 0.457 200 D N 0.750 121.125 120.400 -0.042 0.000 2.149 200 D HA -0.022 4.618 4.640 -0.000 0.000 0.201 200 D C 2.282 178.569 176.300 -0.021 0.000 0.972 200 D CA 0.949 54.936 54.000 -0.021 0.000 0.835 200 D CB -0.449 40.318 40.800 -0.054 0.000 0.966 200 D HN 0.570 nan 8.370 nan 0.000 0.476 201 Q N -0.191 119.521 119.800 -0.146 0.000 2.083 201 Q HA -0.070 4.270 4.340 -0.000 0.000 0.198 201 Q C 2.119 178.156 176.000 0.062 0.000 0.969 201 Q CA 0.438 56.088 55.803 -0.254 0.000 0.838 201 Q CB -0.080 28.267 28.738 -0.652 0.000 0.900 201 Q HN 0.157 nan 8.270 nan 0.000 0.436 202 L N 0.210 121.454 121.223 0.035 0.000 1.989 202 L HA -0.255 4.085 4.340 -0.000 0.000 0.211 202 L C 2.284 179.173 176.870 0.031 0.000 1.071 202 L CA 2.280 57.150 54.840 0.050 0.000 0.749 202 L CB -0.680 41.398 42.059 0.032 0.000 0.890 202 L HN 0.257 nan 8.230 nan 0.000 0.431 203 H N -1.290 117.758 119.070 -0.036 0.000 2.353 203 H HA -0.151 4.405 4.556 -0.000 0.000 0.300 203 H C 2.127 177.420 175.328 -0.059 0.000 1.090 203 H CA 2.096 58.109 56.048 -0.059 0.000 1.327 203 H CB -0.068 29.688 29.762 -0.010 0.000 1.383 203 H HN 0.328 nan 8.280 nan 0.000 0.508 204 I N 0.258 120.844 120.570 0.026 0.000 2.493 204 I HA -0.181 3.989 4.170 -0.000 0.000 0.254 204 I C 1.925 178.027 176.117 -0.025 0.000 1.160 204 I CA 0.994 62.307 61.300 0.022 0.000 1.445 204 I CB -0.649 37.455 38.000 0.173 0.000 1.086 204 I HN 0.370 nan 8.210 nan 0.000 0.433 205 L N 0.135 121.364 121.223 0.009 0.000 2.093 205 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 205 L C 2.444 179.195 176.870 -0.197 0.000 1.085 205 L CA 1.264 56.068 54.840 -0.060 0.000 0.755 205 L CB -0.353 41.707 42.059 0.002 0.000 0.904 205 L HN 0.131 nan 8.230 nan 0.000 0.435 206 K N -0.760 119.417 120.400 -0.372 0.000 2.031 206 K HA -0.085 4.235 4.320 -0.000 0.000 0.205 206 K C 2.014 178.220 176.600 -0.658 0.000 1.049 206 K CA 1.017 56.869 56.287 -0.725 0.000 0.939 206 K CB -0.232 31.488 32.500 -1.300 0.000 0.717 206 K HN 0.023 nan 8.250 nan 0.000 0.438 207 V N 2.011 121.616 119.914 -0.515 0.000 2.332 207 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 207 V C 1.900 177.971 176.094 -0.038 0.000 1.055 207 V CA 1.566 63.781 62.300 -0.142 0.000 1.038 207 V CB -0.426 31.303 31.823 -0.156 0.000 0.651 207 V HN 0.300 nan 8.190 nan 0.000 0.450 208 L N 0.345 121.521 121.223 -0.079 0.000 2.645 208 L HA 0.286 4.626 4.340 -0.000 0.000 0.235 208 L C 1.656 178.503 176.870 -0.039 0.000 1.150 208 L CA 0.747 55.564 54.840 -0.039 0.000 0.911 208 L CB -0.675 41.358 42.059 -0.042 0.000 1.077 208 L HN 0.570 nan 8.230 nan 0.000 0.438 209 G N -0.087 108.686 108.800 -0.045 0.000 2.143 209 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.249 209 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.249 209 G C 0.796 175.674 174.900 -0.036 0.000 0.981 209 G CA 0.266 45.357 45.100 -0.014 0.000 0.665 209 G HN 0.212 nan 8.290 nan 0.000 0.528 210 I N -0.263 120.265 120.570 -0.070 0.000 2.235 210 I HA 0.244 4.414 4.170 -0.000 0.000 0.241 210 I C 1.816 177.897 176.117 -0.059 0.000 1.085 210 I CA 1.039 62.300 61.300 -0.065 0.000 1.378 210 I CB -0.895 37.054 38.000 -0.085 0.000 1.076 210 I HN 0.202 nan 8.210 nan 0.000 0.415 211 L N 1.829 122.999 121.223 -0.089 0.000 2.334 211 L HA 0.360 4.700 4.340 -0.000 0.000 0.272 211 L C -2.207 174.610 176.870 -0.088 0.000 1.020 211 L CA -1.748 53.045 54.840 -0.078 0.000 0.812 211 L CB 1.387 43.395 42.059 -0.085 0.000 1.264 211 L HN -0.046 nan 8.230 nan 0.000 0.439 212 P HA 0.082 nan 4.420 nan 0.000 0.275 212 P C 0.300 177.613 177.300 0.022 0.000 1.228 212 P CA -0.192 62.930 63.100 0.036 0.000 0.786 212 P CB 0.640 32.371 31.700 0.053 0.000 0.927 213 F N 1.122 121.075 119.950 0.003 0.000 2.269 213 F HA -0.142 4.385 4.527 -0.000 0.000 0.301 213 F C 1.968 177.783 175.800 0.024 0.000 1.082 213 F CA 1.422 59.428 58.000 0.011 0.000 1.360 213 F CB -0.573 38.433 39.000 0.011 0.000 1.041 213 F HN 0.282 nan 8.300 nan 0.000 0.512 214 N N 0.456 119.263 118.700 0.177 0.000 2.396 214 N HA 0.015 4.755 4.740 -0.000 0.000 0.180 214 N C 0.700 176.251 175.510 0.068 0.000 1.028 214 N CA 0.678 53.795 53.050 0.111 0.000 0.893 214 N CB -0.521 38.016 38.487 0.083 0.000 0.967 214 N HN 0.051 nan 8.380 nan 0.000 0.440 215 A N 2.545 125.392 122.820 0.045 0.000 2.563 215 A HA 0.035 4.355 4.320 -0.000 0.000 0.256 215 A C -0.837 176.762 177.584 0.026 0.000 1.056 215 A CA -0.631 51.420 52.037 0.023 0.000 0.775 215 A CB 0.198 19.198 19.000 -0.001 0.000 0.973 215 A HN 0.141 nan 8.150 nan 0.000 0.516 216 P HA -0.024 nan 4.420 nan 0.000 0.220 216 P C 0.382 177.696 177.300 0.024 0.000 1.152 216 P CA 1.475 64.592 63.100 0.029 0.000 0.812 216 P CB 0.113 31.829 31.700 0.026 0.000 0.792 217 S N -2.078 113.634 115.700 0.020 0.000 2.656 217 S HA 0.568 5.038 4.470 -0.000 0.000 0.273 217 S C -1.520 173.093 174.600 0.022 0.000 1.168 217 S CA -0.745 57.467 58.200 0.020 0.000 0.817 217 S CB 1.596 64.808 63.200 0.020 0.000 1.146 217 S HN 0.196 nan 8.310 nan 0.000 0.475 218 C N 1.007 120.324 119.300 0.029 0.000 2.811 218 C HA 0.799 5.259 4.460 -0.000 0.000 0.352 218 C C 0.550 175.567 174.990 0.045 0.000 1.098 218 C CA 0.428 59.467 59.018 0.036 0.000 1.295 218 C CB 0.408 28.175 27.740 0.045 0.000 1.758 218 C HN 1.427 nan 8.230 nan 0.000 0.488 219 G N 4.323 113.147 108.800 0.041 0.000 2.476 219 G HA2 0.608 4.568 3.960 -0.000 0.000 0.269 219 G HA3 0.608 4.568 3.960 -0.000 0.000 0.269 219 G C -1.142 173.792 174.900 0.057 0.000 1.195 219 G CA -0.349 44.778 45.100 0.045 0.000 0.843 219 G HN 0.874 nan 8.290 nan 0.000 0.545 220 L N 1.192 122.452 121.223 0.062 0.000 2.386 220 L HA 0.582 4.922 4.340 -0.000 0.000 0.271 220 L C -0.604 176.300 176.870 0.056 0.000 0.993 220 L CA -0.764 54.120 54.840 0.073 0.000 0.819 220 L CB 2.242 44.362 42.059 0.102 0.000 1.294 220 L HN 0.445 nan 8.230 nan 0.000 0.414 221 I N 1.884 122.482 120.570 0.045 0.000 2.545 221 I HA 0.380 4.550 4.170 -0.000 0.000 0.292 221 I C 0.295 176.430 176.117 0.030 0.000 1.040 221 I CA -0.205 61.114 61.300 0.032 0.000 1.068 221 I CB 2.372 40.380 38.000 0.014 0.000 1.251 221 I HN 0.732 nan 8.210 nan 0.000 0.424 222 T N 3.804 118.376 114.554 0.030 0.000 2.856 222 T HA 0.071 4.421 4.350 -0.000 0.000 0.306 222 T C 1.047 175.755 174.700 0.014 0.000 1.062 222 T CA -0.488 61.629 62.100 0.027 0.000 1.083 222 T CB 1.202 70.087 68.868 0.028 0.000 0.984 222 T HN 0.627 nan 8.240 nan 0.000 0.542 223 L N 2.165 123.395 121.223 0.012 0.000 2.042 223 L HA -0.048 4.292 4.340 -0.000 0.000 0.210 223 L C 2.650 179.521 176.870 0.001 0.000 1.076 223 L CA 2.227 57.069 54.840 0.003 0.000 0.749 223 L CB -1.500 40.561 42.059 0.003 0.000 0.893 223 L HN 0.979 nan 8.230 nan 0.000 0.432 224 T N -0.586 113.971 114.554 0.005 0.000 2.708 224 T HA -0.170 4.180 4.350 -0.000 0.000 0.266 224 T C 1.558 176.257 174.700 -0.002 0.000 1.037 224 T CA 1.594 63.695 62.100 0.002 0.000 1.146 224 T CB -0.369 68.503 68.868 0.007 0.000 0.865 224 T HN 0.428 nan 8.240 nan 0.000 0.435 225 D N 1.156 121.556 120.400 0.000 0.000 2.117 225 D HA 0.009 4.649 4.640 -0.000 0.000 0.198 225 D C 2.407 178.694 176.300 -0.022 0.000 0.982 225 D CA 1.142 55.136 54.000 -0.009 0.000 0.828 225 D CB -0.316 40.483 40.800 -0.002 0.000 0.967 225 D HN 0.389 nan 8.370 nan 0.000 0.464 226 A N 0.888 123.698 122.820 -0.016 0.000 1.933 226 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 226 A C 2.119 179.686 177.584 -0.028 0.000 1.175 226 A CA 1.391 53.415 52.037 -0.023 0.000 0.628 226 A CB -0.544 18.448 19.000 -0.014 0.000 0.814 226 A HN 0.222 nan 8.150 nan 0.000 0.444 227 Q N -0.991 118.796 119.800 -0.021 0.000 2.172 227 Q HA -0.048 4.292 4.340 -0.000 0.000 0.200 227 Q C 2.246 178.228 176.000 -0.030 0.000 0.964 227 Q CA 1.021 56.810 55.803 -0.022 0.000 0.855 227 Q CB -0.081 28.649 28.738 -0.013 0.000 0.918 227 Q HN 0.606 nan 8.270 nan 0.000 0.444 228 R N -0.053 120.429 120.500 -0.030 0.000 2.148 228 R HA -0.096 4.244 4.340 -0.000 0.000 0.227 228 R C 1.981 178.244 176.300 -0.062 0.000 1.103 228 R CA 0.636 56.714 56.100 -0.037 0.000 0.983 228 R CB -0.063 30.221 30.300 -0.026 0.000 0.874 228 R HN 0.154 nan 8.270 nan 0.000 0.451 229 L N -0.176 121.004 121.223 -0.072 0.000 2.127 229 L HA -0.050 4.290 4.340 -0.000 0.000 0.203 229 L C 1.952 178.741 176.870 -0.134 0.000 1.080 229 L CA 1.494 56.269 54.840 -0.107 0.000 0.768 229 L CB -0.385 41.615 42.059 -0.099 0.000 0.924 229 L HN 0.113 nan 8.230 nan 0.000 0.444 230 C N 0.391 119.634 119.300 -0.096 0.000 2.432 230 C HA -0.103 4.357 4.460 -0.000 0.000 0.277 230 C C 2.556 177.493 174.990 -0.088 0.000 1.249 230 C CA 0.944 59.908 59.018 -0.090 0.000 1.725 230 C CB -1.194 26.522 27.740 -0.039 0.000 2.028 230 C HN 0.625 nan 8.230 nan 0.000 0.477 231 N N 1.547 120.209 118.700 -0.064 0.000 2.188 231 N HA -0.070 4.670 4.740 -0.000 0.000 0.184 231 N C 1.869 177.337 175.510 -0.069 0.000 1.018 231 N CA 1.536 54.557 53.050 -0.048 0.000 0.858 231 N CB -0.607 37.862 38.487 -0.031 0.000 0.989 231 N HN 0.538 nan 8.380 nan 0.000 0.426 232 A N 1.394 124.155 122.820 -0.097 0.000 1.940 232 A HA -0.066 4.254 4.320 -0.000 0.000 0.219 232 A C 2.367 179.851 177.584 -0.167 0.000 1.176 232 A CA 1.031 53.000 52.037 -0.114 0.000 0.631 232 A CB -0.582 18.344 19.000 -0.123 0.000 0.814 232 A HN 0.177 nan 8.150 nan 0.000 0.446 233 L N -1.705 119.349 121.223 -0.282 0.000 2.084 233 L HA -0.001 4.339 4.340 -0.000 0.000 0.202 233 L C 2.023 178.748 176.870 -0.241 0.000 1.074 233 L CA 0.573 55.079 54.840 -0.558 0.000 0.757 233 L CB -0.372 41.005 42.059 -1.137 0.000 0.918 233 L HN 0.246 nan 8.230 nan 0.000 0.444 234 L N -0.620 120.559 121.223 -0.074 0.000 2.554 234 L HA 0.060 4.400 4.340 -0.000 0.000 0.226 234 L C 0.842 177.763 176.870 0.085 0.000 1.137 234 L CA 0.742 55.667 54.840 0.142 0.000 0.863 234 L CB -0.450 41.684 42.059 0.125 0.000 0.985 234 L HN 0.143 nan 8.230 nan 0.000 0.451 235 R N -1.328 119.189 120.500 0.029 0.000 2.930 235 R HA 0.621 4.961 4.340 -0.000 0.000 0.257 235 R C -2.311 173.998 176.300 0.015 0.000 1.107 235 R CA -1.943 54.171 56.100 0.023 0.000 0.999 235 R CB -0.900 29.404 30.300 0.006 0.000 1.209 235 R HN -0.275 nan 8.270 nan 0.000 0.486 236 P HA 0.000 nan 4.420 nan 0.000 0.216 236 P CA 0.000 63.105 63.100 0.007 0.000 0.800 236 P CB 0.000 31.705 31.700 0.008 0.000 0.726