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_C DATA FIRST_RESID 144 DATA SEQUENCE GIDAMNPSSR DDFTEFGKLL KDKITQYEKS LYYASFLEVL VRDVCISLEI DATA SEQUENCE DDLKKITNSL TVLCSEKQKQ EKQ 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 3.941 3.960 -0.032 0.000 0.000 144 G C 0.000 174.950 174.900 0.083 0.000 0.000 144 G CA 0.000 45.130 45.100 0.051 0.000 0.000 145 I N -0.264 120.368 120.570 0.103 0.000 2.202 145 I HA -0.094 4.056 4.170 -0.032 0.000 0.242 145 I C 2.179 178.395 176.117 0.166 0.000 1.091 145 I CA 1.091 62.495 61.300 0.174 0.000 1.368 145 I CB 0.082 38.160 38.000 0.131 0.000 1.058 145 I HN 0.243 nan 8.210 nan 0.000 0.410 146 D N 1.036 121.495 120.400 0.100 0.000 2.178 146 D HA -0.129 4.491 4.640 -0.032 0.000 0.201 146 D C 2.015 178.339 176.300 0.040 0.000 0.980 146 D CA 1.561 55.606 54.000 0.074 0.000 0.842 146 D CB 0.124 40.954 40.800 0.051 0.000 0.948 146 D HN 0.386 nan 8.370 nan 0.000 0.472 147 A N 0.537 123.373 122.820 0.026 0.000 2.195 147 A HA 0.101 4.401 4.320 -0.032 0.000 0.210 147 A C 1.225 178.786 177.584 -0.039 0.000 1.165 147 A CA -0.237 51.796 52.037 -0.006 0.000 0.806 147 A CB -0.130 18.869 19.000 -0.002 0.000 0.847 147 A HN 0.132 nan 8.150 nan 0.000 0.482 148 M N 0.917 120.494 119.600 -0.038 0.000 2.248 148 M HA 0.103 4.563 4.480 -0.032 0.000 0.345 148 M C -0.353 175.788 176.300 -0.266 0.000 1.243 148 M CA 0.453 55.676 55.300 -0.129 0.000 1.090 148 M CB 0.166 32.713 32.600 -0.088 0.000 1.683 148 M HN 0.212 nan 8.290 nan 0.000 0.450 149 N N 5.954 124.484 118.700 -0.283 0.000 2.790 149 N HA 0.465 5.185 4.740 -0.032 0.000 0.256 149 N C -2.747 172.535 175.510 -0.381 0.000 1.409 149 N CA -1.472 51.390 53.050 -0.314 0.000 0.799 149 N CB 0.795 39.177 38.487 -0.175 0.000 1.170 149 N HN 0.364 nan 8.380 nan 0.000 0.507 150 P HA 0.201 nan 4.420 nan 0.000 0.275 150 P C 0.034 177.036 177.300 -0.496 0.000 1.227 150 P CA -0.110 62.549 63.100 -0.734 0.000 0.781 150 P CB 2.106 32.963 31.700 -1.405 0.000 0.906 151 S N 0.885 116.463 115.700 -0.203 0.000 3.325 151 S HA 0.096 4.546 4.470 -0.032 0.000 0.254 151 S C 0.749 175.470 174.600 0.203 0.000 1.084 151 S CA 0.464 58.700 58.200 0.060 0.000 0.786 151 S CB -0.548 62.656 63.200 0.007 0.000 0.849 151 S HN 0.668 nan 8.310 nan 0.000 0.483 152 S N 1.140 116.912 115.700 0.120 0.000 2.632 152 S HA 0.484 4.935 4.470 -0.032 0.000 0.267 152 S C 0.810 175.561 174.600 0.252 0.000 1.276 152 S CA -0.327 57.959 58.200 0.143 0.000 0.998 152 S CB 1.169 64.412 63.200 0.071 0.000 0.953 152 S HN 0.386 nan 8.310 nan 0.000 0.547 153 R N 0.792 121.402 120.500 0.182 0.000 2.096 153 R HA -0.082 4.239 4.340 -0.032 0.000 0.235 153 R C 1.341 177.757 176.300 0.192 0.000 1.127 153 R CA 2.152 58.365 56.100 0.188 0.000 0.968 153 R CB -1.129 29.226 30.300 0.091 0.000 0.861 153 R HN 0.807 nan 8.270 nan 0.000 0.440 154 D N 0.315 120.790 120.400 0.125 0.000 2.144 154 D HA -0.128 4.493 4.640 -0.032 0.000 0.200 154 D C 1.173 177.527 176.300 0.090 0.000 0.978 154 D CA 1.203 55.260 54.000 0.095 0.000 0.833 154 D CB -0.245 40.590 40.800 0.059 0.000 0.961 154 D HN 0.264 nan 8.370 nan 0.000 0.470 155 D N 0.114 120.553 120.400 0.065 0.000 2.104 155 D HA -0.152 4.469 4.640 -0.032 0.000 0.194 155 D C 1.950 178.231 176.300 -0.031 0.000 0.994 155 D CA 0.710 54.687 54.000 -0.037 0.000 0.830 155 D CB -0.508 40.195 40.800 -0.161 0.000 0.959 155 D HN 0.245 nan 8.370 nan 0.000 0.452 156 F N 1.002 121.001 119.950 0.083 0.000 2.206 156 F HA -0.101 4.430 4.527 0.007 0.000 0.298 156 F C 2.628 178.521 175.800 0.156 0.000 1.090 156 F CA 0.953 59.048 58.000 0.157 0.000 1.323 156 F CB -0.631 38.439 39.000 0.115 0.000 1.028 156 F HN -0.107 nan 8.300 nan 0.000 0.492 157 T N -0.410 114.296 114.554 0.254 0.000 2.720 157 T HA -0.227 4.103 4.350 -0.032 0.000 0.268 157 T C 2.275 177.054 174.700 0.132 0.000 1.037 157 T CA 1.834 64.031 62.100 0.161 0.000 1.144 157 T CB -0.690 68.245 68.868 0.112 0.000 0.864 157 T HN 0.472 nan 8.240 nan 0.000 0.444 158 E N 1.050 121.324 120.200 0.122 0.000 2.072 158 E HA -0.075 4.255 4.350 -0.032 0.000 0.191 158 E C 1.749 178.440 176.600 0.151 0.000 0.985 158 E CA 1.135 57.596 56.400 0.102 0.000 0.801 158 E CB -1.105 28.637 29.700 0.071 0.000 0.750 158 E HN 0.512 nan 8.360 nan 0.000 0.452 159 F N 1.843 121.779 119.950 -0.023 0.000 2.095 159 F HA 0.023 4.531 4.527 -0.030 0.000 0.298 159 F C 2.589 178.406 175.800 0.028 0.000 1.104 159 F CA 1.984 59.966 58.000 -0.030 0.000 1.232 159 F CB -0.764 38.166 39.000 -0.116 0.000 0.987 159 F HN 0.228 nan 8.300 nan 0.000 0.475 160 G N 0.084 108.916 108.800 0.053 0.000 2.440 160 G HA2 -0.286 3.654 3.960 -0.032 0.000 0.218 160 G HA3 -0.286 3.654 3.960 -0.032 0.000 0.218 160 G C 1.834 176.715 174.900 -0.032 0.000 1.154 160 G CA 0.954 46.034 45.100 -0.034 0.000 0.767 160 G HN 0.359 nan 8.290 nan 0.000 0.552 161 K N -0.136 120.274 120.400 0.016 0.000 2.026 161 K HA 0.078 4.378 4.320 -0.032 0.000 0.208 161 K C 2.551 179.152 176.600 0.001 0.000 1.048 161 K CA 0.767 57.063 56.287 0.015 0.000 0.929 161 K CB -0.327 32.192 32.500 0.031 0.000 0.713 161 K HN 0.270 nan 8.250 nan 0.000 0.439 162 L N 0.985 122.209 121.223 0.002 0.000 2.012 162 L HA -0.223 4.097 4.340 -0.032 0.000 0.210 162 L C 2.431 179.283 176.870 -0.030 0.000 1.073 162 L CA 1.200 56.041 54.840 0.002 0.000 0.748 162 L CB -0.521 41.559 42.059 0.036 0.000 0.891 162 L HN 0.188 nan 8.230 nan 0.000 0.431 163 L N -0.265 120.891 121.223 -0.113 0.000 2.017 163 L HA -0.261 4.060 4.340 -0.032 0.000 0.208 163 L C 3.035 179.894 176.870 -0.019 0.000 1.073 163 L CA 1.640 56.407 54.840 -0.121 0.000 0.745 163 L CB -0.614 41.275 42.059 -0.284 0.000 0.894 163 L HN 0.194 nan 8.230 nan 0.000 0.432 164 K N -0.203 120.189 120.400 -0.014 0.000 2.026 164 K HA -0.209 4.091 4.320 -0.032 0.000 0.208 164 K C 1.647 178.271 176.600 0.039 0.000 1.048 164 K CA 1.999 58.303 56.287 0.029 0.000 0.929 164 K CB -0.659 31.853 32.500 0.020 0.000 0.713 164 K HN 0.394 nan 8.250 nan 0.000 0.439 165 D N 0.169 120.579 120.400 0.018 0.000 2.144 165 D HA -0.080 4.541 4.640 -0.032 0.000 0.199 165 D C 2.012 178.315 176.300 0.006 0.000 0.984 165 D CA 1.666 55.669 54.000 0.005 0.000 0.834 165 D CB -0.262 40.538 40.800 0.001 0.000 0.955 165 D HN 0.383 nan 8.370 nan 0.000 0.465 166 K N 0.758 121.182 120.400 0.040 0.000 2.007 166 K HA 0.027 4.328 4.320 -0.032 0.000 0.206 166 K C 2.074 178.768 176.600 0.158 0.000 1.047 166 K CA 0.773 57.110 56.287 0.083 0.000 0.937 166 K CB -0.519 32.043 32.500 0.104 0.000 0.718 166 K HN 0.075 nan 8.250 nan 0.000 0.438 167 I N 0.986 121.680 120.570 0.206 0.000 2.226 167 I HA -0.253 3.897 4.170 -0.032 0.000 0.245 167 I C 1.935 178.275 176.117 0.370 0.000 1.100 167 I CA 1.785 63.306 61.300 0.368 0.000 1.374 167 I CB -0.595 37.618 38.000 0.355 0.000 1.057 167 I HN 0.377 nan 8.210 nan 0.000 0.413 168 T N -1.938 112.726 114.554 0.184 0.000 3.098 168 T HA -0.145 4.186 4.350 -0.032 0.000 0.266 168 T C 1.611 176.213 174.700 -0.164 0.000 1.145 168 T CA 0.697 62.826 62.100 0.048 0.000 1.092 168 T CB -0.325 68.561 68.868 0.030 0.000 0.908 168 T HN 0.411 nan 8.240 nan 0.000 0.526 169 Q N -0.040 119.599 119.800 -0.269 0.000 2.234 169 Q HA -0.090 4.230 4.340 -0.032 0.000 0.206 169 Q C 0.719 176.278 176.000 -0.735 0.000 0.980 169 Q CA 1.337 56.805 55.803 -0.559 0.000 0.869 169 Q CB -0.269 27.981 28.738 -0.813 0.000 0.912 169 Q HN 0.767 nan 8.270 nan 0.000 0.436 170 Y N -0.209 120.022 120.300 -0.116 0.000 2.524 170 Y HA 0.132 4.661 4.550 -0.036 0.000 0.266 170 Y C 1.288 176.919 175.900 -0.449 0.000 1.180 170 Y CA -0.272 57.739 58.100 -0.149 0.000 1.244 170 Y CB 0.153 38.600 38.460 -0.022 0.000 1.125 170 Y HN 0.084 nan 8.280 nan 0.000 0.524 171 E N 0.968 120.733 120.200 -0.725 0.000 2.147 171 E HA -0.251 4.080 4.350 -0.032 0.000 0.199 171 E C 1.389 177.678 176.600 -0.518 0.000 1.005 171 E CA 1.467 57.194 56.400 -1.123 0.000 0.810 171 E CB -0.028 29.318 29.700 -0.590 0.000 0.736 171 E HN 0.504 nan 8.360 nan 0.000 0.460 172 K N 0.632 120.880 120.400 -0.254 0.000 2.426 172 K HA 0.078 4.379 4.320 -0.032 0.000 0.193 172 K C 0.812 177.389 176.600 -0.038 0.000 1.028 172 K CA -0.172 56.048 56.287 -0.112 0.000 1.047 172 K CB 0.434 32.882 32.500 -0.087 0.000 0.821 172 K HN -0.107 nan 8.250 nan 0.000 0.513 173 S N 1.078 116.784 115.700 0.010 0.000 2.558 173 S HA 0.031 4.481 4.470 -0.032 0.000 0.288 173 S C 1.276 175.905 174.600 0.049 0.000 1.318 173 S CA -0.377 57.867 58.200 0.075 0.000 1.056 173 S CB 0.426 63.736 63.200 0.184 0.000 0.853 173 S HN 0.195 nan 8.310 nan 0.000 0.505 174 L N 4.040 125.210 121.223 -0.088 0.000 2.362 174 L HA -0.044 4.277 4.340 -0.032 0.000 0.219 174 L C 0.976 177.701 176.870 -0.241 0.000 1.134 174 L CA 0.995 55.712 54.840 -0.204 0.000 0.807 174 L CB -0.472 41.370 42.059 -0.361 0.000 0.927 174 L HN 0.772 nan 8.230 nan 0.000 0.447 175 Y N -2.723 117.641 120.300 0.106 0.000 2.466 175 Y HA -0.070 4.460 4.550 -0.033 0.000 0.272 175 Y C 2.135 178.158 175.900 0.204 0.000 1.169 175 Y CA -0.328 57.842 58.100 0.117 0.000 1.285 175 Y CB -0.544 37.955 38.460 0.064 0.000 1.078 175 Y HN 0.042 nan 8.280 nan 0.000 0.523 176 Y N 0.892 121.316 120.300 0.206 0.000 2.128 176 Y HA -0.278 4.251 4.550 -0.035 0.000 0.284 176 Y C 2.415 178.490 175.900 0.292 0.000 1.154 176 Y CA 1.533 59.791 58.100 0.263 0.000 1.149 176 Y CB -0.466 38.106 38.460 0.187 0.000 0.976 176 Y HN 0.078 nan 8.280 nan 0.000 0.505 177 A N -0.864 122.096 122.820 0.233 0.000 1.933 177 A HA -0.163 4.137 4.320 -0.032 0.000 0.218 177 A C 2.356 179.965 177.584 0.043 0.000 1.175 177 A CA 1.992 54.082 52.037 0.090 0.000 0.628 177 A CB -1.032 18.035 19.000 0.112 0.000 0.814 177 A HN 0.513 nan 8.150 nan 0.000 0.444 178 S N -0.533 115.238 115.700 0.119 0.000 2.368 178 S HA -0.131 4.320 4.470 -0.032 0.000 0.224 178 S C 1.697 176.346 174.600 0.082 0.000 1.029 178 S CA 1.318 59.582 58.200 0.107 0.000 0.988 178 S CB -0.656 62.653 63.200 0.181 0.000 0.838 178 S HN 0.691 nan 8.310 nan 0.000 0.462 179 F N 2.778 122.714 119.950 -0.023 0.000 2.095 179 F HA -0.085 4.421 4.527 -0.036 0.000 0.298 179 F C 1.819 177.537 175.800 -0.137 0.000 1.104 179 F CA 1.252 59.207 58.000 -0.075 0.000 1.232 179 F CB -0.492 38.471 39.000 -0.061 0.000 0.987 179 F HN 0.075 nan 8.300 nan 0.000 0.475 180 L N 0.153 121.062 121.223 -0.523 0.000 2.056 180 L HA -0.180 4.141 4.340 -0.032 0.000 0.207 180 L C 2.746 179.416 176.870 -0.332 0.000 1.078 180 L CA 1.752 56.248 54.840 -0.572 0.000 0.749 180 L CB -1.057 40.734 42.059 -0.446 0.000 0.901 180 L HN 0.281 nan 8.230 nan 0.000 0.433 181 E N -0.089 119.994 120.200 -0.196 0.000 2.097 181 E HA -0.195 4.136 4.350 -0.032 0.000 0.196 181 E C 2.039 178.558 176.600 -0.134 0.000 1.000 181 E CA 1.601 57.928 56.400 -0.122 0.000 0.804 181 E CB -0.444 29.220 29.700 -0.060 0.000 0.740 181 E HN 0.402 nan 8.360 nan 0.000 0.454 182 V N 0.262 120.083 119.914 -0.156 0.000 2.323 182 V HA -0.111 3.990 4.120 -0.032 0.000 0.244 182 V C 2.615 178.596 176.094 -0.188 0.000 1.041 182 V CA 1.792 64.010 62.300 -0.138 0.000 1.025 182 V CB -0.568 31.196 31.823 -0.098 0.000 0.656 182 V HN 0.431 nan 8.190 nan 0.000 0.451 183 L N -0.040 120.986 121.223 -0.329 0.000 2.017 183 L HA -0.091 4.230 4.340 -0.032 0.000 0.208 183 L C 2.357 179.098 176.870 -0.215 0.000 1.073 183 L CA 1.873 56.514 54.840 -0.331 0.000 0.745 183 L CB -0.535 41.164 42.059 -0.600 0.000 0.894 183 L HN 0.112 nan 8.230 nan 0.000 0.432 184 V N 0.156 119.941 119.914 -0.215 0.000 2.295 184 V HA -0.307 3.793 4.120 -0.032 0.000 0.246 184 V C 2.790 178.827 176.094 -0.095 0.000 1.049 184 V CA 2.191 64.409 62.300 -0.137 0.000 1.024 184 V CB -0.771 30.977 31.823 -0.124 0.000 0.648 184 V HN 0.544 nan 8.190 nan 0.000 0.447 185 R N -0.005 120.440 120.500 -0.091 0.000 2.083 185 R HA -0.219 4.102 4.340 -0.032 0.000 0.237 185 R C 2.073 178.340 176.300 -0.055 0.000 1.137 185 R CA 2.242 58.304 56.100 -0.063 0.000 0.951 185 R CB -0.440 29.826 30.300 -0.057 0.000 0.851 185 R HN 0.503 nan 8.270 nan 0.000 0.434 186 D N -0.072 120.288 120.400 -0.067 0.000 2.123 186 D HA -0.151 4.469 4.640 -0.032 0.000 0.196 186 D C 1.873 178.152 176.300 -0.035 0.000 0.992 186 D CA 1.763 55.733 54.000 -0.049 0.000 0.833 186 D CB -0.119 40.647 40.800 -0.057 0.000 0.954 186 D HN 0.335 nan 8.370 nan 0.000 0.455 187 V N -1.600 118.288 119.914 -0.043 0.000 2.719 187 V HA -0.063 4.038 4.120 -0.032 0.000 0.252 187 V C 2.118 178.203 176.094 -0.015 0.000 1.065 187 V CA 0.860 63.147 62.300 -0.021 0.000 1.086 187 V CB -0.658 31.152 31.823 -0.023 0.000 0.700 187 V HN 0.128 nan 8.190 nan 0.000 0.467 188 C N -0.277 119.007 119.300 -0.026 0.000 2.696 188 C HA 0.391 4.832 4.460 -0.032 0.000 0.264 188 C C 2.357 177.336 174.990 -0.018 0.000 1.288 188 C CA 0.255 59.260 59.018 -0.022 0.000 1.717 188 C CB -0.949 26.774 27.740 -0.029 0.000 1.893 188 C HN 0.655 nan 8.230 nan 0.000 0.577 189 I N 2.009 122.568 120.570 -0.018 0.000 2.454 189 I HA -0.170 3.980 4.170 -0.032 0.000 0.254 189 I C 2.411 178.522 176.117 -0.011 0.000 1.156 189 I CA 1.862 63.153 61.300 -0.015 0.000 1.433 189 I CB 0.187 38.178 38.000 -0.015 0.000 1.082 189 I HN 0.401 nan 8.210 nan 0.000 0.432 190 S N -0.210 115.486 115.700 -0.008 0.000 2.524 190 S HA 0.172 4.622 4.470 -0.032 0.000 0.216 190 S C 0.816 175.412 174.600 -0.008 0.000 0.987 190 S CA -0.402 57.795 58.200 -0.005 0.000 0.909 190 S CB -0.584 62.615 63.200 -0.001 0.000 0.781 190 S HN 0.268 nan 8.310 nan 0.000 0.521 191 L N 2.041 123.258 121.223 -0.011 0.000 2.483 191 L HA 0.268 4.589 4.340 -0.032 0.000 0.276 191 L C 0.650 177.512 176.870 -0.013 0.000 1.213 191 L CA -0.227 54.605 54.840 -0.014 0.000 0.843 191 L CB 0.192 42.241 42.059 -0.016 0.000 1.107 191 L HN 0.200 nan 8.230 nan 0.000 0.487 192 E N 0.638 120.830 120.200 -0.014 0.000 2.351 192 E HA 0.190 4.520 4.350 -0.032 0.000 0.255 192 E C 1.233 177.825 176.600 -0.013 0.000 1.188 192 E CA 0.384 56.777 56.400 -0.012 0.000 0.940 192 E CB 0.700 30.392 29.700 -0.012 0.000 1.094 192 E HN 0.464 nan 8.360 nan 0.000 0.474 193 I N 0.704 121.267 120.570 -0.011 0.000 2.163 193 I HA -0.275 3.875 4.170 -0.032 0.000 0.243 193 I C 1.911 178.022 176.117 -0.011 0.000 1.085 193 I CA 3.101 64.395 61.300 -0.011 0.000 1.347 193 I CB -2.073 35.922 38.000 -0.009 0.000 1.044 193 I HN 0.694 nan 8.210 nan 0.000 0.408 194 D N -0.147 120.247 120.400 -0.011 0.000 2.183 194 D HA -0.207 4.414 4.640 -0.032 0.000 0.203 194 D C 1.860 178.152 176.300 -0.013 0.000 0.969 194 D CA 1.136 55.129 54.000 -0.011 0.000 0.842 194 D CB -0.638 40.155 40.800 -0.011 0.000 0.957 194 D HN 0.685 nan 8.370 nan 0.000 0.484 195 D N -0.381 120.009 120.400 -0.016 0.000 2.097 195 D HA -0.070 4.551 4.640 -0.032 0.000 0.197 195 D C 2.128 178.418 176.300 -0.017 0.000 0.984 195 D CA 0.484 54.473 54.000 -0.018 0.000 0.826 195 D CB -0.402 40.385 40.800 -0.022 0.000 0.973 195 D HN 0.321 nan 8.370 nan 0.000 0.460 196 L N 1.333 122.547 121.223 -0.015 0.000 2.079 196 L HA -0.191 4.130 4.340 -0.032 0.000 0.210 196 L C 2.408 179.270 176.870 -0.013 0.000 1.081 196 L CA 2.286 57.117 54.840 -0.015 0.000 0.752 196 L CB -0.853 41.197 42.059 -0.014 0.000 0.896 196 L HN -0.009 nan 8.230 nan 0.000 0.433 197 K N -0.356 120.037 120.400 -0.012 0.000 2.097 197 K HA -0.195 4.106 4.320 -0.032 0.000 0.206 197 K C 2.225 178.819 176.600 -0.009 0.000 1.049 197 K CA 1.918 58.199 56.287 -0.010 0.000 0.933 197 K CB -0.774 31.721 32.500 -0.009 0.000 0.717 197 K HN 0.513 nan 8.250 nan 0.000 0.442 198 K N -0.344 120.050 120.400 -0.010 0.000 2.097 198 K HA 0.081 4.381 4.320 -0.032 0.000 0.205 198 K C 2.212 178.806 176.600 -0.009 0.000 1.050 198 K CA 1.387 57.669 56.287 -0.009 0.000 0.938 198 K CB -0.308 32.185 32.500 -0.011 0.000 0.718 198 K HN 0.394 nan 8.250 nan 0.000 0.442 199 I N 0.797 121.360 120.570 -0.011 0.000 2.202 199 I HA -0.269 3.882 4.170 -0.032 0.000 0.242 199 I C 2.128 178.239 176.117 -0.010 0.000 1.091 199 I CA 1.331 62.624 61.300 -0.011 0.000 1.368 199 I CB -0.528 37.462 38.000 -0.015 0.000 1.058 199 I HN 0.170 nan 8.210 nan 0.000 0.410 200 T N 0.718 115.266 114.554 -0.011 0.000 2.720 200 T HA -0.165 4.166 4.350 -0.032 0.000 0.268 200 T C 1.648 176.344 174.700 -0.007 0.000 1.037 200 T CA 1.707 63.801 62.100 -0.010 0.000 1.144 200 T CB -0.451 68.411 68.868 -0.010 0.000 0.864 200 T HN 0.283 nan 8.240 nan 0.000 0.444 201 N N 1.355 120.052 118.700 -0.006 0.000 2.188 201 N HA -0.072 4.648 4.740 -0.032 0.000 0.184 201 N C 2.203 177.712 175.510 -0.002 0.000 1.018 201 N CA 1.398 54.445 53.050 -0.004 0.000 0.858 201 N CB -0.550 37.935 38.487 -0.004 0.000 0.989 201 N HN 0.575 nan 8.380 nan 0.000 0.426 202 S N 0.357 116.056 115.700 -0.002 0.000 2.382 202 S HA -0.023 4.427 4.470 -0.032 0.000 0.228 202 S C 1.899 176.500 174.600 0.002 0.000 1.027 202 S CA 0.660 58.860 58.200 0.000 0.000 0.991 202 S CB -0.534 62.666 63.200 0.000 0.000 0.823 202 S HN 0.243 nan 8.310 nan 0.000 0.469 203 L N 1.698 122.921 121.223 -0.000 0.000 2.131 203 L HA -0.017 4.304 4.340 -0.032 0.000 0.206 203 L C 3.189 180.060 176.870 0.002 0.000 1.087 203 L CA 1.495 56.336 54.840 0.001 0.000 0.767 203 L CB -1.158 40.899 42.059 -0.003 0.000 0.917 203 L HN 0.594 nan 8.230 nan 0.000 0.441 204 T N -3.163 111.391 114.554 0.000 0.000 2.821 204 T HA -0.095 4.236 4.350 -0.032 0.000 0.267 204 T C 1.821 176.523 174.700 0.003 0.000 1.046 204 T CA 0.971 63.072 62.100 0.001 0.000 1.139 204 T CB -0.633 68.235 68.868 -0.001 0.000 0.871 204 T HN 0.052 nan 8.240 nan 0.000 0.454 205 V N 1.800 121.716 119.914 0.003 0.000 2.307 205 V HA -0.063 4.038 4.120 -0.032 0.000 0.245 205 V C 2.584 178.682 176.094 0.006 0.000 1.045 205 V CA 1.605 63.907 62.300 0.004 0.000 1.024 205 V CB -0.969 30.856 31.823 0.003 0.000 0.651 205 V HN 0.415 nan 8.190 nan 0.000 0.449 206 L N 0.183 121.411 121.223 0.007 0.000 2.013 206 L HA -0.238 4.082 4.340 -0.032 0.000 0.212 206 L C 2.468 179.345 176.870 0.011 0.000 1.073 206 L CA 2.474 57.319 54.840 0.010 0.000 0.753 206 L CB -1.126 40.941 42.059 0.013 0.000 0.890 206 L HN 0.456 nan 8.230 nan 0.000 0.432 207 C N -1.033 118.273 119.300 0.010 0.000 2.413 207 C HA -0.192 4.249 4.460 -0.032 0.000 0.277 207 C C 3.050 178.045 174.990 0.008 0.000 1.228 207 C CA 1.541 60.565 59.018 0.010 0.000 1.731 207 C CB -1.112 26.633 27.740 0.008 0.000 2.042 207 C HN 0.731 nan 8.230 nan 0.000 0.468 208 S N 0.159 115.863 115.700 0.006 0.000 2.399 208 S HA -0.133 4.317 4.470 -0.032 0.000 0.231 208 S C 1.774 176.377 174.600 0.006 0.000 1.022 208 S CA 1.313 59.517 58.200 0.005 0.000 0.983 208 S CB -0.338 62.864 63.200 0.004 0.000 0.803 208 S HN 0.653 nan 8.310 nan 0.000 0.480 209 E N 1.391 121.595 120.200 0.006 0.000 2.107 209 E HA -0.022 4.309 4.350 -0.032 0.000 0.191 209 E C 2.000 178.604 176.600 0.007 0.000 0.982 209 E CA 0.685 57.089 56.400 0.006 0.000 0.809 209 E CB -0.156 29.548 29.700 0.007 0.000 0.756 209 E HN 0.473 nan 8.360 nan 0.000 0.459 210 K N 0.806 121.212 120.400 0.009 0.000 2.057 210 K HA -0.138 4.163 4.320 -0.032 0.000 0.207 210 K C 2.231 178.836 176.600 0.008 0.000 1.049 210 K CA 0.979 57.272 56.287 0.010 0.000 0.931 210 K CB -0.155 32.353 32.500 0.013 0.000 0.714 210 K HN 0.210 nan 8.250 nan 0.000 0.440 211 Q N 0.881 120.686 119.800 0.007 0.000 2.061 211 Q HA -0.178 4.142 4.340 -0.032 0.000 0.204 211 Q C 2.209 178.212 176.000 0.005 0.000 0.984 211 Q CA 1.504 57.311 55.803 0.006 0.000 0.846 211 Q CB -0.117 28.624 28.738 0.006 0.000 0.902 211 Q HN 0.242 nan 8.270 nan 0.000 0.421 212 K N 0.831 121.234 120.400 0.004 0.000 2.032 212 K HA -0.234 4.067 4.320 -0.032 0.000 0.209 212 K C 2.080 178.682 176.600 0.003 0.000 1.048 212 K CA 1.571 57.861 56.287 0.004 0.000 0.927 212 K CB 0.050 32.552 32.500 0.004 0.000 0.712 212 K HN 0.202 nan 8.250 nan 0.000 0.441 213 Q N 0.040 119.842 119.800 0.004 0.000 2.119 213 Q HA -0.161 4.160 4.340 -0.032 0.000 0.201 213 Q C 1.929 177.930 176.000 0.003 0.000 0.972 213 Q CA 1.521 57.326 55.803 0.003 0.000 0.847 213 Q CB 0.099 28.839 28.738 0.004 0.000 0.903 213 Q HN 0.433 nan 8.270 nan 0.000 0.433 214 E N 0.800 121.002 120.200 0.004 0.000 2.031 214 E HA -0.200 4.130 4.350 -0.032 0.000 0.193 214 E C 1.937 178.539 176.600 0.002 0.000 0.994 214 E CA 0.894 57.296 56.400 0.003 0.000 0.800 214 E CB -0.055 29.648 29.700 0.004 0.000 0.752 214 E HN 0.147 nan 8.360 nan 0.000 0.447 215 K N 0.920 121.322 120.400 0.003 0.000 2.059 215 K HA -0.218 4.082 4.320 -0.032 0.000 0.212 215 K C 1.539 178.140 176.600 0.002 0.000 1.050 215 K CA 1.670 57.958 56.287 0.002 0.000 0.927 215 K CB -0.213 32.288 32.500 0.002 0.000 0.714 215 K HN 0.123 nan 8.250 nan 0.000 0.447 216 Q N 0.000 119.801 119.800 0.002 0.000 2.315 216 Q HA 0.000 4.321 4.340 -0.032 0.000 0.214 216 Q CA 0.000 55.804 55.803 0.001 0.000 1.022 216 Q CB 0.000 28.739 28.738 0.001 0.000 1.108 216 Q HN 0.000 nan 8.270 nan 0.000 0.481