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 3bpj_1_A DATA FIRST_RESID 144 DATA SEQUENCE GIDAMNPSSR DDFTEFGKLL KDKITQYEKS LYYASFLEVL VRDVCISLEI DATA SEQUENCE DDLKKITNSL TVLCSEKQKQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 144 G HA2 0.000 nan 3.960 nan 0.000 0.000 144 G HA3 0.000 3.954 3.960 -0.010 0.000 0.000 144 G C 0.000 174.947 174.900 0.078 0.000 0.000 144 G CA 0.000 45.130 45.100 0.051 0.000 0.000 145 I N 1.704 122.332 120.570 0.096 0.000 2.163 145 I HA -0.053 4.111 4.170 -0.010 0.000 0.240 145 I C 2.202 178.412 176.117 0.155 0.000 1.081 145 I CA 1.529 62.923 61.300 0.157 0.000 1.353 145 I CB -0.150 37.921 38.000 0.119 0.000 1.054 145 I HN 0.081 nan 8.210 nan 0.000 0.407 146 D N 0.969 121.427 120.400 0.098 0.000 2.149 146 D HA -0.146 4.488 4.640 -0.010 0.000 0.198 146 D C 2.110 178.440 176.300 0.049 0.000 0.990 146 D CA 1.637 55.683 54.000 0.076 0.000 0.839 146 D CB 0.069 40.900 40.800 0.053 0.000 0.948 146 D HN 0.382 nan 8.370 nan 0.000 0.460 147 A N 0.301 123.142 122.820 0.035 0.000 2.030 147 A HA 0.078 4.392 4.320 -0.010 0.000 0.215 147 A C 1.342 178.912 177.584 -0.024 0.000 1.164 147 A CA -0.134 51.907 52.037 0.005 0.000 0.697 147 A CB -0.213 18.790 19.000 0.005 0.000 0.827 147 A HN 0.198 nan 8.150 nan 0.000 0.457 148 M N 0.939 120.529 119.600 -0.018 0.000 2.250 148 M HA 0.058 4.532 4.480 -0.010 0.000 0.337 148 M C -0.371 175.794 176.300 -0.225 0.000 1.161 148 M CA 0.554 55.799 55.300 -0.092 0.000 1.088 148 M CB 0.088 32.674 32.600 -0.023 0.000 1.639 148 M HN 0.278 nan 8.290 nan 0.000 0.447 149 N N 6.057 124.602 118.700 -0.258 0.000 2.790 149 N HA 0.465 5.199 4.740 -0.010 0.000 0.256 149 N C -2.733 172.560 175.510 -0.362 0.000 1.409 149 N CA -1.384 51.489 53.050 -0.294 0.000 0.799 149 N CB 0.908 39.297 38.487 -0.164 0.000 1.170 149 N HN 0.358 nan 8.380 nan 0.000 0.507 150 P HA 0.235 nan 4.420 nan 0.000 0.275 150 P C -0.109 176.898 177.300 -0.488 0.000 1.227 150 P CA -0.185 62.468 63.100 -0.745 0.000 0.781 150 P CB 1.790 32.575 31.700 -1.524 0.000 0.906 151 S N 0.247 115.827 115.700 -0.200 0.000 2.882 151 S HA 0.083 4.547 4.470 -0.010 0.000 0.258 151 S C 0.867 175.599 174.600 0.221 0.000 1.081 151 S CA 0.128 58.387 58.200 0.098 0.000 0.886 151 S CB -0.600 62.623 63.200 0.039 0.000 0.855 151 S HN 0.593 nan 8.310 nan 0.000 0.467 152 S N 1.487 117.256 115.700 0.115 0.000 2.655 152 S HA 0.480 4.944 4.470 -0.010 0.000 0.265 152 S C 0.975 175.718 174.600 0.239 0.000 1.240 152 S CA -0.635 57.647 58.200 0.138 0.000 0.986 152 S CB 1.222 64.461 63.200 0.066 0.000 0.985 152 S HN 0.423 nan 8.310 nan 0.000 0.562 153 R N 0.239 120.841 120.500 0.170 0.000 2.083 153 R HA -0.138 4.196 4.340 -0.010 0.000 0.237 153 R C 1.110 177.512 176.300 0.170 0.000 1.137 153 R CA 2.070 58.272 56.100 0.171 0.000 0.951 153 R CB -0.706 29.650 30.300 0.092 0.000 0.851 153 R HN 0.746 nan 8.270 nan 0.000 0.434 154 D N 0.532 120.996 120.400 0.107 0.000 2.178 154 D HA -0.136 4.498 4.640 -0.010 0.000 0.201 154 D C 1.444 177.786 176.300 0.069 0.000 0.980 154 D CA 1.079 55.127 54.000 0.080 0.000 0.842 154 D CB -0.331 40.498 40.800 0.048 0.000 0.948 154 D HN 0.254 nan 8.370 nan 0.000 0.472 155 D N -0.210 120.211 120.400 0.035 0.000 2.104 155 D HA -0.140 4.494 4.640 -0.010 0.000 0.194 155 D C 1.970 178.213 176.300 -0.096 0.000 0.994 155 D CA 0.640 54.592 54.000 -0.080 0.000 0.830 155 D CB -0.461 40.208 40.800 -0.219 0.000 0.959 155 D HN 0.229 nan 8.370 nan 0.000 0.452 156 F N 1.212 121.211 119.950 0.081 0.000 2.171 156 F HA -0.135 4.386 4.527 -0.010 0.000 0.300 156 F C 2.660 178.554 175.800 0.156 0.000 1.090 156 F CA 1.007 59.098 58.000 0.151 0.000 1.293 156 F CB -0.774 38.292 39.000 0.110 0.000 1.013 156 F HN -0.096 nan 8.300 nan 0.000 0.486 157 T N -0.758 113.942 114.554 0.244 0.000 2.684 157 T HA -0.258 4.086 4.350 -0.010 0.000 0.267 157 T C 1.814 176.589 174.700 0.125 0.000 1.036 157 T CA 1.770 63.964 62.100 0.155 0.000 1.148 157 T CB -0.295 68.638 68.868 0.109 0.000 0.863 157 T HN 0.170 nan 8.240 nan 0.000 0.436 158 E N 0.721 120.986 120.200 0.109 0.000 2.051 158 E HA -0.104 4.240 4.350 -0.010 0.000 0.192 158 E C 1.813 178.495 176.600 0.137 0.000 0.991 158 E CA 1.004 57.458 56.400 0.091 0.000 0.799 158 E CB -0.613 29.123 29.700 0.059 0.000 0.748 158 E HN 0.398 nan 8.360 nan 0.000 0.449 159 F N 0.751 120.678 119.950 -0.037 0.000 2.091 159 F HA -0.078 4.441 4.527 -0.013 0.000 0.299 159 F C 2.088 177.904 175.800 0.027 0.000 1.103 159 F CA 2.154 60.130 58.000 -0.040 0.000 1.228 159 F CB -0.944 37.975 39.000 -0.134 0.000 0.984 159 F HN 0.143 nan 8.300 nan 0.000 0.477 160 G N -0.681 108.147 108.800 0.047 0.000 2.422 160 G HA2 -0.305 3.648 3.960 -0.010 0.000 0.218 160 G HA3 -0.305 3.648 3.960 -0.010 0.000 0.218 160 G C 1.788 176.671 174.900 -0.028 0.000 1.146 160 G CA 1.110 46.188 45.100 -0.037 0.000 0.769 160 G HN 0.367 nan 8.290 nan 0.000 0.547 161 K N 0.326 120.736 120.400 0.017 0.000 2.025 161 K HA 0.135 4.448 4.320 -0.010 0.000 0.207 161 K C 2.741 179.343 176.600 0.003 0.000 1.049 161 K CA 1.116 57.413 56.287 0.016 0.000 0.933 161 K CB -0.691 31.827 32.500 0.032 0.000 0.714 161 K HN 0.443 nan 8.250 nan 0.000 0.438 162 L N 0.317 121.542 121.223 0.003 0.000 2.046 162 L HA -0.093 4.241 4.340 -0.010 0.000 0.208 162 L C 2.714 179.568 176.870 -0.026 0.000 1.077 162 L CA 1.620 56.462 54.840 0.002 0.000 0.747 162 L CB -0.506 41.572 42.059 0.032 0.000 0.896 162 L HN 0.222 nan 8.230 nan 0.000 0.432 163 L N -0.112 121.049 121.223 -0.103 0.000 2.046 163 L HA -0.243 4.090 4.340 -0.010 0.000 0.208 163 L C 2.783 179.642 176.870 -0.018 0.000 1.077 163 L CA 1.364 56.134 54.840 -0.115 0.000 0.747 163 L CB -0.520 41.367 42.059 -0.287 0.000 0.896 163 L HN 0.285 nan 8.230 nan 0.000 0.432 164 K N 0.286 120.677 120.400 -0.015 0.000 2.009 164 K HA -0.249 4.065 4.320 -0.010 0.000 0.210 164 K C 1.679 178.302 176.600 0.038 0.000 1.049 164 K CA 2.191 58.495 56.287 0.028 0.000 0.929 164 K CB -0.162 32.349 32.500 0.019 0.000 0.714 164 K HN 0.218 nan 8.250 nan 0.000 0.440 165 D N 0.642 121.052 120.400 0.018 0.000 2.149 165 D HA -0.176 4.458 4.640 -0.010 0.000 0.198 165 D C 1.899 178.207 176.300 0.013 0.000 0.990 165 D CA 1.275 55.279 54.000 0.007 0.000 0.839 165 D CB -0.090 40.711 40.800 0.003 0.000 0.948 165 D HN 0.189 nan 8.370 nan 0.000 0.460 166 K N 0.789 121.218 120.400 0.048 0.000 2.007 166 K HA 0.031 4.344 4.320 -0.010 0.000 0.206 166 K C 2.111 178.823 176.600 0.188 0.000 1.047 166 K CA 0.738 57.084 56.287 0.099 0.000 0.937 166 K CB -0.586 31.980 32.500 0.111 0.000 0.718 166 K HN 0.091 nan 8.250 nan 0.000 0.438 167 I N 0.997 121.701 120.570 0.223 0.000 2.226 167 I HA -0.268 3.896 4.170 -0.010 0.000 0.245 167 I C 1.948 178.296 176.117 0.385 0.000 1.100 167 I CA 1.878 63.409 61.300 0.385 0.000 1.374 167 I CB -0.586 37.627 38.000 0.355 0.000 1.057 167 I HN 0.394 nan 8.210 nan 0.000 0.413 168 T N -2.088 112.575 114.554 0.181 0.000 3.118 168 T HA -0.085 4.258 4.350 -0.010 0.000 0.260 168 T C 1.586 176.188 174.700 -0.163 0.000 1.139 168 T CA 0.457 62.586 62.100 0.048 0.000 1.085 168 T CB -0.244 68.645 68.868 0.035 0.000 0.934 168 T HN 0.406 nan 8.240 nan 0.000 0.518 169 Q N 0.087 119.732 119.800 -0.257 0.000 2.234 169 Q HA -0.113 4.221 4.340 -0.010 0.000 0.206 169 Q C 0.609 176.159 176.000 -0.750 0.000 0.980 169 Q CA 1.363 56.828 55.803 -0.563 0.000 0.869 169 Q CB -0.360 27.882 28.738 -0.827 0.000 0.912 169 Q HN 0.753 nan 8.270 nan 0.000 0.436 170 Y N -0.810 119.418 120.300 -0.119 0.000 2.625 170 Y HA 0.166 4.716 4.550 -0.000 0.000 0.285 170 Y C 1.979 177.617 175.900 -0.436 0.000 1.168 170 Y CA 0.441 58.455 58.100 -0.143 0.000 1.250 170 Y CB -0.527 37.922 38.460 -0.020 0.000 1.130 170 Y HN 0.169 nan 8.280 nan 0.000 0.526 171 E N 0.408 120.214 120.200 -0.657 0.000 2.268 171 E HA -0.131 4.213 4.350 -0.010 0.000 0.195 171 E C 1.846 178.128 176.600 -0.530 0.000 0.995 171 E CA 1.316 57.037 56.400 -1.133 0.000 0.836 171 E CB -0.368 28.927 29.700 -0.676 0.000 0.763 171 E HN 0.293 nan 8.360 nan 0.000 0.491 172 K N 0.178 120.418 120.400 -0.266 0.000 2.374 172 K HA 0.251 4.565 4.320 -0.010 0.000 0.196 172 K C 1.133 177.695 176.600 -0.063 0.000 1.023 172 K CA 0.356 56.568 56.287 -0.126 0.000 1.103 172 K CB 0.343 32.780 32.500 -0.105 0.000 0.848 172 K HN 0.458 nan 8.250 nan 0.000 0.528 173 S N 0.892 116.580 115.700 -0.020 0.000 2.558 173 S HA 0.107 4.571 4.470 -0.010 0.000 0.288 173 S C 1.319 175.890 174.600 -0.048 0.000 1.318 173 S CA -0.368 57.834 58.200 0.004 0.000 1.056 173 S CB 0.099 63.373 63.200 0.122 0.000 0.853 173 S HN 0.370 nan 8.310 nan 0.000 0.505 174 L N 3.965 125.037 121.223 -0.252 0.000 2.187 174 L HA -0.132 4.202 4.340 -0.010 0.000 0.213 174 L C 1.099 177.791 176.870 -0.295 0.000 1.100 174 L CA 1.387 56.019 54.840 -0.347 0.000 0.765 174 L CB -0.566 41.159 42.059 -0.557 0.000 0.904 174 L HN 0.789 nan 8.230 nan 0.000 0.437 175 Y N -3.132 117.230 120.300 0.103 0.000 2.466 175 Y HA -0.052 4.492 4.550 -0.011 0.000 0.272 175 Y C 2.061 178.081 175.900 0.201 0.000 1.169 175 Y CA -0.660 57.508 58.100 0.113 0.000 1.285 175 Y CB -0.793 37.699 38.460 0.054 0.000 1.078 175 Y HN 0.035 nan 8.280 nan 0.000 0.523 176 Y N 1.124 121.542 120.300 0.198 0.000 2.128 176 Y HA -0.260 4.281 4.550 -0.016 0.000 0.284 176 Y C 2.437 178.518 175.900 0.302 0.000 1.154 176 Y CA 1.545 59.807 58.100 0.271 0.000 1.149 176 Y CB -0.530 38.041 38.460 0.186 0.000 0.976 176 Y HN 0.081 nan 8.280 nan 0.000 0.505 177 A N -0.470 122.483 122.820 0.221 0.000 1.877 177 A HA -0.192 4.122 4.320 -0.010 0.000 0.216 177 A C 2.433 180.039 177.584 0.037 0.000 1.186 177 A CA 2.314 54.396 52.037 0.075 0.000 0.620 177 A CB -1.303 17.762 19.000 0.109 0.000 0.822 177 A HN 0.584 nan 8.150 nan 0.000 0.443 178 S N -0.613 115.154 115.700 0.111 0.000 2.368 178 S HA -0.185 4.279 4.470 -0.010 0.000 0.224 178 S C 1.812 176.461 174.600 0.081 0.000 1.029 178 S CA 1.349 59.604 58.200 0.091 0.000 0.988 178 S CB -0.881 62.398 63.200 0.131 0.000 0.838 178 S HN 0.650 nan 8.310 nan 0.000 0.462 179 F N 2.780 122.716 119.950 -0.025 0.000 2.091 179 F HA -0.060 4.466 4.527 -0.002 0.000 0.299 179 F C 1.934 177.652 175.800 -0.137 0.000 1.103 179 F CA 1.343 59.300 58.000 -0.073 0.000 1.228 179 F CB -0.512 38.458 39.000 -0.050 0.000 0.984 179 F HN 0.136 nan 8.300 nan 0.000 0.477 180 L N 0.091 121.010 121.223 -0.507 0.000 2.093 180 L HA -0.179 4.155 4.340 -0.010 0.000 0.208 180 L C 2.582 179.237 176.870 -0.358 0.000 1.085 180 L CA 1.764 56.239 54.840 -0.609 0.000 0.755 180 L CB -0.800 40.967 42.059 -0.486 0.000 0.904 180 L HN 0.313 nan 8.230 nan 0.000 0.435 181 E N 0.065 120.139 120.200 -0.210 0.000 2.058 181 E HA -0.210 4.133 4.350 -0.010 0.000 0.194 181 E C 2.188 178.703 176.600 -0.141 0.000 0.997 181 E CA 1.615 57.935 56.400 -0.132 0.000 0.801 181 E CB 0.154 29.813 29.700 -0.068 0.000 0.746 181 E HN 0.254 nan 8.360 nan 0.000 0.450 182 V N 1.167 120.989 119.914 -0.153 0.000 2.295 182 V HA -0.246 3.868 4.120 -0.010 0.000 0.246 182 V C 2.433 178.420 176.094 -0.177 0.000 1.049 182 V CA 1.553 63.774 62.300 -0.132 0.000 1.024 182 V CB -0.528 31.240 31.823 -0.091 0.000 0.648 182 V HN 0.333 nan 8.190 nan 0.000 0.447 183 L N -0.073 120.965 121.223 -0.308 0.000 2.017 183 L HA -0.092 4.241 4.340 -0.010 0.000 0.208 183 L C 2.360 179.102 176.870 -0.213 0.000 1.073 183 L CA 1.830 56.483 54.840 -0.312 0.000 0.745 183 L CB -0.567 41.146 42.059 -0.576 0.000 0.894 183 L HN 0.117 nan 8.230 nan 0.000 0.432 184 V N 0.143 119.927 119.914 -0.217 0.000 2.261 184 V HA -0.310 3.804 4.120 -0.010 0.000 0.246 184 V C 2.789 178.825 176.094 -0.097 0.000 1.047 184 V CA 2.213 64.428 62.300 -0.143 0.000 1.015 184 V CB -0.767 30.976 31.823 -0.134 0.000 0.642 184 V HN 0.533 nan 8.190 nan 0.000 0.446 185 R N -0.087 120.357 120.500 -0.092 0.000 2.083 185 R HA -0.217 4.117 4.340 -0.010 0.000 0.237 185 R C 2.102 178.368 176.300 -0.056 0.000 1.137 185 R CA 2.252 58.314 56.100 -0.064 0.000 0.951 185 R CB -0.451 29.815 30.300 -0.057 0.000 0.851 185 R HN 0.515 nan 8.270 nan 0.000 0.434 186 D N -0.045 120.315 120.400 -0.066 0.000 2.104 186 D HA -0.152 4.481 4.640 -0.010 0.000 0.194 186 D C 1.881 178.160 176.300 -0.035 0.000 0.994 186 D CA 1.803 55.774 54.000 -0.048 0.000 0.830 186 D CB -0.177 40.591 40.800 -0.053 0.000 0.959 186 D HN 0.318 nan 8.370 nan 0.000 0.452 187 V N -1.283 118.605 119.914 -0.043 0.000 2.809 187 V HA -0.100 4.013 4.120 -0.010 0.000 0.256 187 V C 2.153 178.239 176.094 -0.014 0.000 1.080 187 V CA 0.929 63.217 62.300 -0.020 0.000 1.102 187 V CB -0.874 30.937 31.823 -0.021 0.000 0.705 187 V HN 0.135 nan 8.190 nan 0.000 0.475 188 C N 1.196 120.481 119.300 -0.026 0.000 2.618 188 C HA 0.313 4.767 4.460 -0.010 0.000 0.264 188 C C 2.474 177.453 174.990 -0.018 0.000 1.334 188 C CA 0.278 59.283 59.018 -0.022 0.000 1.731 188 C CB -1.293 26.430 27.740 -0.028 0.000 1.852 188 C HN 0.763 nan 8.230 nan 0.000 0.566 189 I N 1.605 122.165 120.570 -0.017 0.000 2.423 189 I HA -0.118 4.046 4.170 -0.010 0.000 0.254 189 I C 2.257 178.368 176.117 -0.011 0.000 1.151 189 I CA 2.094 63.385 61.300 -0.015 0.000 1.421 189 I CB -0.756 37.235 38.000 -0.014 0.000 1.079 189 I HN 0.315 nan 8.210 nan 0.000 0.431 190 S N 1.131 116.826 115.700 -0.008 0.000 2.527 190 S HA 0.235 4.698 4.470 -0.010 0.000 0.222 190 S C 0.905 175.499 174.600 -0.010 0.000 0.985 190 S CA -0.370 57.826 58.200 -0.006 0.000 0.921 190 S CB -0.715 62.484 63.200 -0.002 0.000 0.772 190 S HN 0.400 nan 8.310 nan 0.000 0.529 191 L N 2.274 123.490 121.223 -0.013 0.000 2.483 191 L HA 0.218 4.551 4.340 -0.010 0.000 0.275 191 L C 0.680 177.541 176.870 -0.015 0.000 1.220 191 L CA -0.246 54.584 54.840 -0.016 0.000 0.833 191 L CB 0.244 42.293 42.059 -0.018 0.000 1.102 191 L HN 0.269 nan 8.230 nan 0.000 0.490 192 E N 1.602 121.792 120.200 -0.016 0.000 2.390 192 E HA 0.032 4.375 4.350 -0.010 0.000 0.261 192 E C 1.190 177.782 176.600 -0.014 0.000 1.076 192 E CA -0.316 56.075 56.400 -0.014 0.000 0.905 192 E CB 1.041 30.732 29.700 -0.015 0.000 0.984 192 E HN 0.396 nan 8.360 nan 0.000 0.427 193 I N 2.286 122.849 120.570 -0.012 0.000 2.194 193 I HA -0.329 3.835 4.170 -0.010 0.000 0.246 193 I C 2.168 178.279 176.117 -0.011 0.000 1.093 193 I CA 2.135 63.428 61.300 -0.011 0.000 1.355 193 I CB -1.753 36.242 38.000 -0.009 0.000 1.046 193 I HN 0.662 nan 8.210 nan 0.000 0.413 194 D N 0.733 121.127 120.400 -0.011 0.000 2.097 194 D HA -0.225 4.408 4.640 -0.010 0.000 0.195 194 D C 1.789 178.082 176.300 -0.013 0.000 0.989 194 D CA 1.724 55.717 54.000 -0.011 0.000 0.827 194 D CB -0.430 40.364 40.800 -0.011 0.000 0.966 194 D HN 0.346 nan 8.370 nan 0.000 0.456 195 D N -0.382 120.008 120.400 -0.015 0.000 2.097 195 D HA -0.084 4.550 4.640 -0.010 0.000 0.195 195 D C 2.179 178.469 176.300 -0.016 0.000 0.989 195 D CA 0.504 54.493 54.000 -0.018 0.000 0.827 195 D CB -0.506 40.281 40.800 -0.022 0.000 0.966 195 D HN 0.275 nan 8.370 nan 0.000 0.456 196 L N 1.458 122.672 121.223 -0.016 0.000 2.013 196 L HA -0.191 4.143 4.340 -0.010 0.000 0.212 196 L C 2.007 178.869 176.870 -0.014 0.000 1.073 196 L CA 1.803 56.633 54.840 -0.015 0.000 0.753 196 L CB -0.449 41.601 42.059 -0.015 0.000 0.890 196 L HN -0.068 nan 8.230 nan 0.000 0.432 197 K N -0.824 119.569 120.400 -0.012 0.000 2.209 197 K HA -0.178 4.135 4.320 -0.010 0.000 0.204 197 K C 2.228 178.822 176.600 -0.009 0.000 1.048 197 K CA 1.513 57.794 56.287 -0.010 0.000 0.940 197 K CB -0.206 32.289 32.500 -0.009 0.000 0.729 197 K HN 0.430 nan 8.250 nan 0.000 0.451 198 K N 1.518 121.912 120.400 -0.010 0.000 2.026 198 K HA -0.105 4.209 4.320 -0.010 0.000 0.208 198 K C 1.833 178.429 176.600 -0.008 0.000 1.048 198 K CA 1.574 57.856 56.287 -0.009 0.000 0.929 198 K CB -0.931 31.563 32.500 -0.010 0.000 0.713 198 K HN 0.118 nan 8.250 nan 0.000 0.439 199 I N 1.872 122.436 120.570 -0.010 0.000 2.179 199 I HA -0.268 3.896 4.170 -0.010 0.000 0.242 199 I C 3.061 179.172 176.117 -0.010 0.000 1.088 199 I CA 2.165 63.459 61.300 -0.011 0.000 1.357 199 I CB -0.682 37.309 38.000 -0.015 0.000 1.051 199 I HN 0.614 nan 8.210 nan 0.000 0.409 200 T N -0.829 113.719 114.554 -0.011 0.000 2.788 200 T HA -0.199 4.145 4.350 -0.010 0.000 0.268 200 T C 1.876 176.572 174.700 -0.006 0.000 1.044 200 T CA 1.706 63.800 62.100 -0.010 0.000 1.139 200 T CB -1.522 67.340 68.868 -0.010 0.000 0.867 200 T HN 0.503 nan 8.240 nan 0.000 0.454 201 N N 2.144 120.841 118.700 -0.005 0.000 2.084 201 N HA -0.139 4.595 4.740 -0.010 0.000 0.190 201 N C 2.399 177.908 175.510 -0.002 0.000 1.030 201 N CA 2.421 55.469 53.050 -0.003 0.000 0.849 201 N CB -1.228 37.257 38.487 -0.003 0.000 1.012 201 N HN 0.825 nan 8.380 nan 0.000 0.423 202 S N 0.602 116.300 115.700 -0.002 0.000 2.370 202 S HA -0.079 4.385 4.470 -0.010 0.000 0.226 202 S C 2.055 176.656 174.600 0.002 0.000 1.033 202 S CA 1.469 59.669 58.200 0.000 0.000 1.011 202 S CB -0.579 62.622 63.200 0.000 0.000 0.852 202 S HN 0.551 nan 8.310 nan 0.000 0.457 203 L N 1.990 123.213 121.223 -0.000 0.000 2.141 203 L HA -0.072 4.262 4.340 -0.010 0.000 0.209 203 L C 3.193 180.064 176.870 0.002 0.000 1.094 203 L CA 1.555 56.395 54.840 0.001 0.000 0.763 203 L CB -1.415 40.642 42.059 -0.003 0.000 0.908 203 L HN 0.612 nan 8.230 nan 0.000 0.437 204 T N -3.312 111.243 114.554 0.001 0.000 2.812 204 T HA -0.101 4.242 4.350 -0.010 0.000 0.264 204 T C 1.875 176.577 174.700 0.003 0.000 1.042 204 T CA 0.930 63.031 62.100 0.001 0.000 1.140 204 T CB -0.727 68.141 68.868 -0.000 0.000 0.870 204 T HN 0.051 nan 8.240 nan 0.000 0.445 205 V N 1.698 121.614 119.914 0.003 0.000 2.287 205 V HA -0.122 3.992 4.120 -0.010 0.000 0.248 205 V C 2.625 178.722 176.094 0.006 0.000 1.053 205 V CA 1.755 64.058 62.300 0.004 0.000 1.027 205 V CB -0.923 30.902 31.823 0.003 0.000 0.646 205 V HN 0.378 nan 8.190 nan 0.000 0.447 206 L N -0.149 121.078 121.223 0.007 0.000 2.042 206 L HA -0.196 4.137 4.340 -0.010 0.000 0.210 206 L C 2.464 179.341 176.870 0.010 0.000 1.076 206 L CA 2.368 57.214 54.840 0.010 0.000 0.749 206 L CB -1.046 41.021 42.059 0.012 0.000 0.893 206 L HN 0.504 nan 8.230 nan 0.000 0.432 207 C N -1.434 117.872 119.300 0.009 0.000 2.440 207 C HA -0.117 4.337 4.460 -0.010 0.000 0.278 207 C C 2.996 177.991 174.990 0.008 0.000 1.295 207 C CA 1.187 60.211 59.018 0.009 0.000 1.738 207 C CB -0.990 26.754 27.740 0.008 0.000 1.987 207 C HN 0.677 nan 8.230 nan 0.000 0.492 208 S N 0.428 116.132 115.700 0.006 0.000 2.356 208 S HA -0.119 4.345 4.470 -0.010 0.000 0.223 208 S C 2.175 176.779 174.600 0.005 0.000 1.032 208 S CA 1.984 60.187 58.200 0.005 0.000 1.005 208 S CB -0.822 62.380 63.200 0.004 0.000 0.867 208 S HN 0.898 nan 8.310 nan 0.000 0.449 209 E N 1.887 122.090 120.200 0.006 0.000 2.058 209 E HA -0.235 4.108 4.350 -0.010 0.000 0.194 209 E C 1.787 178.391 176.600 0.007 0.000 0.997 209 E CA 1.755 58.159 56.400 0.006 0.000 0.801 209 E CB -0.878 28.827 29.700 0.007 0.000 0.746 209 E HN 0.651 nan 8.360 nan 0.000 0.450 210 K N -0.605 119.800 120.400 0.008 0.000 2.103 210 K HA -0.156 4.158 4.320 -0.010 0.000 0.207 210 K C 2.960 179.565 176.600 0.007 0.000 1.048 210 K CA 1.778 58.071 56.287 0.009 0.000 0.930 210 K CB -0.237 32.270 32.500 0.012 0.000 0.716 210 K HN 0.510 nan 8.250 nan 0.000 0.444 211 Q N 1.251 121.055 119.800 0.007 0.000 2.167 211 Q HA -0.159 4.175 4.340 -0.010 0.000 0.202 211 Q C 2.186 178.189 176.000 0.005 0.000 0.970 211 Q CA 2.155 57.961 55.803 0.006 0.000 0.855 211 Q CB -0.986 27.756 28.738 0.005 0.000 0.911 211 Q HN 0.531 nan 8.270 nan 0.000 0.438 212 K N -0.074 120.329 120.400 0.004 0.000 2.097 212 K HA 0.225 4.538 4.320 -0.010 0.000 0.205 212 K C 2.000 178.602 176.600 0.003 0.000 1.050 212 K CA 1.522 57.811 56.287 0.004 0.000 0.938 212 K CB -1.416 31.086 32.500 0.003 0.000 0.718 212 K HN 1.023 nan 8.250 nan 0.000 0.442 213 Q N 0.000 119.802 119.800 0.004 0.000 2.315 213 Q HA 0.000 4.334 4.340 -0.010 0.000 0.214 213 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 213 Q CB 0.000 28.740 28.738 0.004 0.000 1.108 213 Q HN 0.000 nan 8.270 nan 0.000 0.481