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_B DATA FIRST_RESID 141 DATA SEQUENCE AVYGIDAMNP SSRDDFTEFG KLLKDKITQY EKSLYYASFL EVLVRDVCIS DATA SEQUENCE LEIDDLKKIT NSLTVLCSEK Q 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 141 A HA 0.000 nan 4.320 nan 0.000 0.000 141 A C 0.000 177.611 177.584 0.046 0.000 0.000 141 A CA 0.000 52.055 52.037 0.029 0.000 0.000 141 A CB 0.000 19.015 19.000 0.026 0.000 0.000 142 V N -0.212 119.731 119.914 0.049 0.000 2.644 142 V HA 0.717 4.831 4.120 -0.010 0.000 0.295 142 V C 0.126 176.283 176.094 0.105 0.000 1.053 142 V CA -0.734 61.612 62.300 0.077 0.000 0.987 142 V CB 1.046 32.906 31.823 0.062 0.000 1.006 142 V HN 1.457 nan 8.190 nan 0.000 0.472 143 Y N 4.181 124.489 120.300 0.014 0.000 2.721 143 Y HA 0.497 5.040 4.550 -0.011 0.000 0.329 143 Y C 0.647 176.564 175.900 0.028 0.000 1.211 143 Y CA 1.344 59.454 58.100 0.017 0.000 1.512 143 Y CB -0.044 38.425 38.460 0.014 0.000 1.249 143 Y HN 1.326 nan 8.280 nan 0.000 0.549 144 G N 4.697 113.164 108.800 -0.555 0.000 2.427 144 G HA2 0.130 4.085 3.960 -0.010 0.000 0.306 144 G HA3 0.130 4.085 3.960 -0.010 0.000 0.306 144 G C -0.145 174.580 174.900 -0.291 0.000 1.280 144 G CA -0.276 44.574 45.100 -0.416 0.000 0.837 144 G HN 0.604 nan 8.290 nan 0.000 0.482 145 I N 0.459 120.965 120.570 -0.107 0.000 2.233 145 I HA -0.025 4.140 4.170 -0.010 0.000 0.243 145 I C 2.223 178.372 176.117 0.053 0.000 1.093 145 I CA 1.154 62.483 61.300 0.049 0.000 1.380 145 I CB -0.125 37.924 38.000 0.081 0.000 1.067 145 I HN 0.368 nan 8.210 nan 0.000 0.413 146 D N 1.455 121.863 120.400 0.013 0.000 2.106 146 D HA -0.199 4.436 4.640 -0.010 0.000 0.191 146 D C 2.031 178.322 176.300 -0.015 0.000 0.997 146 D CA 1.861 55.869 54.000 0.013 0.000 0.834 146 D CB -0.221 40.583 40.800 0.006 0.000 0.956 146 D HN 0.371 nan 8.370 nan 0.000 0.448 147 A N -0.154 122.643 122.820 -0.038 0.000 2.251 147 A HA 0.128 4.443 4.320 -0.010 0.000 0.209 147 A C 1.019 178.551 177.584 -0.087 0.000 1.187 147 A CA -0.213 51.796 52.037 -0.047 0.000 0.823 147 A CB -0.404 18.581 19.000 -0.024 0.000 0.846 147 A HN 0.130 nan 8.150 nan 0.000 0.486 148 M N 1.018 120.540 119.600 -0.129 0.000 2.252 148 M HA 0.088 4.562 4.480 -0.010 0.000 0.348 148 M C -0.081 176.026 176.300 -0.321 0.000 1.334 148 M CA 0.492 55.648 55.300 -0.241 0.000 1.071 148 M CB -0.091 32.295 32.600 -0.357 0.000 1.763 148 M HN 0.232 nan 8.290 nan 0.000 0.452 149 N N 5.930 124.449 118.700 -0.301 0.000 2.791 149 N HA 0.437 5.171 4.740 -0.010 0.000 0.265 149 N C -2.787 172.520 175.510 -0.338 0.000 1.580 149 N CA -1.450 51.431 53.050 -0.282 0.000 0.809 149 N CB 0.701 39.095 38.487 -0.156 0.000 1.178 149 N HN 0.374 nan 8.380 nan 0.000 0.499 150 P HA 0.265 nan 4.420 nan 0.000 0.280 150 P C -0.117 176.879 177.300 -0.506 0.000 1.244 150 P CA -0.160 62.498 63.100 -0.736 0.000 0.784 150 P CB 1.680 32.504 31.700 -1.459 0.000 0.913 151 S N 0.422 115.984 115.700 -0.231 0.000 2.918 151 S HA 0.083 4.547 4.470 -0.010 0.000 0.264 151 S C 0.876 175.606 174.600 0.216 0.000 1.078 151 S CA -0.009 58.242 58.200 0.084 0.000 0.918 151 S CB -0.515 62.708 63.200 0.038 0.000 0.882 151 S HN 0.597 nan 8.310 nan 0.000 0.466 152 S N 1.493 117.260 115.700 0.111 0.000 2.645 152 S HA 0.498 4.962 4.470 -0.010 0.000 0.266 152 S C 0.923 175.673 174.600 0.249 0.000 1.258 152 S CA -0.677 57.610 58.200 0.145 0.000 0.990 152 S CB 1.477 64.719 63.200 0.070 0.000 0.967 152 S HN 0.378 nan 8.310 nan 0.000 0.556 153 R N 0.296 120.910 120.500 0.190 0.000 2.083 153 R HA -0.151 4.184 4.340 -0.010 0.000 0.237 153 R C 1.117 177.528 176.300 0.185 0.000 1.137 153 R CA 2.180 58.395 56.100 0.192 0.000 0.951 153 R CB -0.676 29.689 30.300 0.107 0.000 0.851 153 R HN 0.756 nan 8.270 nan 0.000 0.434 154 D N 0.418 120.890 120.400 0.120 0.000 2.144 154 D HA -0.143 4.492 4.640 -0.010 0.000 0.199 154 D C 1.441 177.797 176.300 0.092 0.000 0.984 154 D CA 1.158 55.216 54.000 0.096 0.000 0.834 154 D CB -0.347 40.491 40.800 0.062 0.000 0.955 154 D HN 0.252 nan 8.370 nan 0.000 0.465 155 D N -0.369 120.063 120.400 0.054 0.000 2.097 155 D HA -0.136 4.498 4.640 -0.010 0.000 0.195 155 D C 1.945 178.209 176.300 -0.060 0.000 0.989 155 D CA 0.666 54.632 54.000 -0.058 0.000 0.827 155 D CB -0.445 40.227 40.800 -0.215 0.000 0.966 155 D HN 0.245 nan 8.370 nan 0.000 0.456 156 F N 1.089 121.107 119.950 0.113 0.000 2.206 156 F HA -0.098 4.422 4.527 -0.010 0.000 0.298 156 F C 2.612 178.516 175.800 0.174 0.000 1.090 156 F CA 0.912 59.024 58.000 0.186 0.000 1.323 156 F CB -0.727 38.358 39.000 0.140 0.000 1.028 156 F HN -0.107 nan 8.300 nan 0.000 0.492 157 T N -0.662 114.054 114.554 0.269 0.000 2.652 157 T HA -0.261 4.084 4.350 -0.010 0.000 0.267 157 T C 1.815 176.610 174.700 0.157 0.000 1.039 157 T CA 1.802 64.009 62.100 0.178 0.000 1.153 157 T CB -0.322 68.623 68.868 0.128 0.000 0.863 157 T HN 0.159 nan 8.240 nan 0.000 0.428 158 E N 0.710 121.004 120.200 0.156 0.000 2.072 158 E HA -0.096 4.248 4.350 -0.010 0.000 0.191 158 E C 1.807 178.526 176.600 0.197 0.000 0.985 158 E CA 0.881 57.377 56.400 0.161 0.000 0.801 158 E CB -0.588 29.211 29.700 0.165 0.000 0.750 158 E HN 0.393 nan 8.360 nan 0.000 0.452 159 F N 0.752 120.707 119.950 0.009 0.000 2.120 159 F HA -0.052 4.470 4.527 -0.008 0.000 0.300 159 F C 2.060 177.881 175.800 0.034 0.000 1.095 159 F CA 2.020 60.009 58.000 -0.019 0.000 1.249 159 F CB -0.925 38.023 39.000 -0.086 0.000 0.995 159 F HN 0.136 nan 8.300 nan 0.000 0.480 160 G N -0.145 108.690 108.800 0.059 0.000 2.422 160 G HA2 -0.259 3.695 3.960 -0.010 0.000 0.218 160 G HA3 -0.259 3.695 3.960 -0.010 0.000 0.218 160 G C 1.818 176.699 174.900 -0.031 0.000 1.146 160 G CA 0.818 45.888 45.100 -0.049 0.000 0.769 160 G HN 0.362 nan 8.290 nan 0.000 0.547 161 K N -0.206 120.211 120.400 0.029 0.000 2.025 161 K HA 0.119 4.433 4.320 -0.010 0.000 0.207 161 K C 2.502 179.114 176.600 0.020 0.000 1.049 161 K CA 0.630 56.938 56.287 0.035 0.000 0.933 161 K CB -0.288 32.252 32.500 0.065 0.000 0.714 161 K HN 0.239 nan 8.250 nan 0.000 0.438 162 L N 0.966 122.202 121.223 0.022 0.000 2.042 162 L HA -0.225 4.109 4.340 -0.010 0.000 0.210 162 L C 2.345 179.193 176.870 -0.036 0.000 1.076 162 L CA 1.191 56.030 54.840 -0.001 0.000 0.749 162 L CB -0.429 41.626 42.059 -0.007 0.000 0.893 162 L HN 0.183 nan 8.230 nan 0.000 0.432 163 L N -0.284 120.873 121.223 -0.111 0.000 2.017 163 L HA -0.242 4.092 4.340 -0.010 0.000 0.208 163 L C 2.752 179.609 176.870 -0.021 0.000 1.073 163 L CA 1.348 56.117 54.840 -0.118 0.000 0.745 163 L CB -0.533 41.357 42.059 -0.283 0.000 0.894 163 L HN 0.270 nan 8.230 nan 0.000 0.432 164 K N 0.218 120.608 120.400 -0.018 0.000 2.020 164 K HA -0.252 4.062 4.320 -0.010 0.000 0.212 164 K C 1.672 178.294 176.600 0.037 0.000 1.050 164 K CA 2.167 58.469 56.287 0.026 0.000 0.929 164 K CB -0.137 32.375 32.500 0.020 0.000 0.714 164 K HN 0.256 nan 8.250 nan 0.000 0.443 165 D N 0.580 120.991 120.400 0.019 0.000 2.117 165 D HA -0.162 4.472 4.640 -0.010 0.000 0.197 165 D C 1.918 178.220 176.300 0.003 0.000 0.987 165 D CA 1.199 55.203 54.000 0.007 0.000 0.829 165 D CB -0.098 40.708 40.800 0.010 0.000 0.961 165 D HN 0.164 nan 8.370 nan 0.000 0.460 166 K N 0.932 121.352 120.400 0.034 0.000 2.025 166 K HA -0.000 4.314 4.320 -0.010 0.000 0.207 166 K C 2.109 178.802 176.600 0.154 0.000 1.049 166 K CA 0.773 57.105 56.287 0.075 0.000 0.933 166 K CB -0.541 32.017 32.500 0.096 0.000 0.714 166 K HN 0.110 nan 8.250 nan 0.000 0.438 167 I N 0.783 121.475 120.570 0.203 0.000 2.202 167 I HA -0.246 3.918 4.170 -0.010 0.000 0.242 167 I C 1.964 178.294 176.117 0.354 0.000 1.091 167 I CA 1.766 63.289 61.300 0.372 0.000 1.368 167 I CB -0.630 37.586 38.000 0.360 0.000 1.058 167 I HN 0.345 nan 8.210 nan 0.000 0.410 168 T N -1.843 112.812 114.554 0.169 0.000 3.098 168 T HA -0.141 4.203 4.350 -0.010 0.000 0.266 168 T C 1.605 176.199 174.700 -0.176 0.000 1.145 168 T CA 0.710 62.829 62.100 0.031 0.000 1.092 168 T CB -0.337 68.542 68.868 0.020 0.000 0.908 168 T HN 0.407 nan 8.240 nan 0.000 0.526 169 Q N -0.051 119.585 119.800 -0.274 0.000 2.234 169 Q HA -0.086 4.248 4.340 -0.010 0.000 0.206 169 Q C 0.643 176.200 176.000 -0.737 0.000 0.980 169 Q CA 1.303 56.758 55.803 -0.580 0.000 0.869 169 Q CB -0.260 27.938 28.738 -0.900 0.000 0.912 169 Q HN 0.774 nan 8.270 nan 0.000 0.436 170 Y N -0.010 120.215 120.300 -0.125 0.000 2.607 170 Y HA 0.075 4.621 4.550 -0.006 0.000 0.266 170 Y C 1.591 177.235 175.900 -0.426 0.000 1.178 170 Y CA -0.101 57.910 58.100 -0.147 0.000 1.226 170 Y CB -0.094 38.349 38.460 -0.028 0.000 1.144 170 Y HN 0.203 nan 8.280 nan 0.000 0.528 171 E N 0.856 120.631 120.200 -0.708 0.000 2.265 171 E HA -0.193 4.151 4.350 -0.010 0.000 0.196 171 E C 1.015 177.299 176.600 -0.527 0.000 0.996 171 E CA 1.209 56.860 56.400 -1.248 0.000 0.832 171 E CB -0.179 29.035 29.700 -0.810 0.000 0.756 171 E HN 0.379 nan 8.360 nan 0.000 0.491 172 K N 1.143 121.379 120.400 -0.272 0.000 2.444 172 K HA 0.097 4.412 4.320 -0.010 0.000 0.193 172 K C 0.567 177.122 176.600 -0.074 0.000 1.024 172 K CA 0.002 56.209 56.287 -0.134 0.000 1.077 172 K CB 0.490 32.926 32.500 -0.107 0.000 0.833 172 K HN -0.028 nan 8.250 nan 0.000 0.517 173 S N 1.022 116.702 115.700 -0.033 0.000 2.549 173 S HA 0.121 4.586 4.470 -0.010 0.000 0.279 173 S C 1.399 175.955 174.600 -0.073 0.000 1.321 173 S CA -0.551 57.638 58.200 -0.017 0.000 1.054 173 S CB 0.488 63.745 63.200 0.094 0.000 0.899 173 S HN 0.205 nan 8.310 nan 0.000 0.497 174 L N 3.754 124.809 121.223 -0.281 0.000 2.197 174 L HA -0.176 4.158 4.340 -0.010 0.000 0.215 174 L C 0.950 177.641 176.870 -0.298 0.000 1.095 174 L CA 1.617 56.220 54.840 -0.395 0.000 0.764 174 L CB -0.594 41.067 42.059 -0.663 0.000 0.897 174 L HN 0.796 nan 8.230 nan 0.000 0.436 175 Y N -3.448 116.920 120.300 0.113 0.000 2.458 175 Y HA -0.012 4.533 4.550 -0.007 0.000 0.256 175 Y C 1.894 177.918 175.900 0.206 0.000 1.159 175 Y CA -0.805 57.367 58.100 0.119 0.000 1.261 175 Y CB -0.739 37.760 38.460 0.066 0.000 1.119 175 Y HN 0.034 nan 8.280 nan 0.000 0.524 176 Y N 1.148 121.570 120.300 0.203 0.000 2.145 176 Y HA -0.211 4.337 4.550 -0.004 0.000 0.286 176 Y C 2.378 178.461 175.900 0.304 0.000 1.145 176 Y CA 1.590 59.855 58.100 0.276 0.000 1.148 176 Y CB -0.447 38.123 38.460 0.184 0.000 0.981 176 Y HN 0.076 nan 8.280 nan 0.000 0.507 177 A N -1.102 121.828 122.820 0.183 0.000 1.930 177 A HA -0.122 4.192 4.320 -0.010 0.000 0.217 177 A C 2.405 179.994 177.584 0.009 0.000 1.175 177 A CA 1.780 53.837 52.037 0.032 0.000 0.627 177 A CB -1.040 18.012 19.000 0.088 0.000 0.815 177 A HN 0.473 nan 8.150 nan 0.000 0.443 178 S N -0.810 114.947 115.700 0.096 0.000 2.368 178 S HA -0.130 4.334 4.470 -0.010 0.000 0.225 178 S C 1.665 176.302 174.600 0.061 0.000 1.030 178 S CA 1.451 59.701 58.200 0.082 0.000 0.999 178 S CB -0.551 62.733 63.200 0.139 0.000 0.844 178 S HN 0.709 nan 8.310 nan 0.000 0.459 179 F N 2.532 122.465 119.950 -0.028 0.000 2.095 179 F HA -0.113 4.408 4.527 -0.011 0.000 0.298 179 F C 1.765 177.487 175.800 -0.130 0.000 1.104 179 F CA 1.350 59.309 58.000 -0.068 0.000 1.232 179 F CB -0.512 38.465 39.000 -0.039 0.000 0.987 179 F HN 0.091 nan 8.300 nan 0.000 0.475 180 L N 0.243 121.109 121.223 -0.595 0.000 2.093 180 L HA -0.190 4.144 4.340 -0.010 0.000 0.208 180 L C 2.592 179.226 176.870 -0.393 0.000 1.085 180 L CA 1.859 56.297 54.840 -0.671 0.000 0.755 180 L CB -0.871 40.880 42.059 -0.514 0.000 0.904 180 L HN 0.314 nan 8.230 nan 0.000 0.435 181 E N 0.133 120.190 120.200 -0.238 0.000 2.085 181 E HA -0.211 4.134 4.350 -0.010 0.000 0.194 181 E C 2.156 178.666 176.600 -0.151 0.000 0.994 181 E CA 1.658 57.969 56.400 -0.149 0.000 0.801 181 E CB 0.133 29.784 29.700 -0.082 0.000 0.743 181 E HN 0.257 nan 8.360 nan 0.000 0.453 182 V N 1.003 120.819 119.914 -0.163 0.000 2.358 182 V HA -0.216 3.898 4.120 -0.010 0.000 0.246 182 V C 2.392 178.379 176.094 -0.179 0.000 1.047 182 V CA 1.425 63.645 62.300 -0.133 0.000 1.035 182 V CB -0.509 31.256 31.823 -0.095 0.000 0.658 182 V HN 0.337 nan 8.190 nan 0.000 0.452 183 L N 0.121 121.157 121.223 -0.312 0.000 2.017 183 L HA -0.116 4.218 4.340 -0.010 0.000 0.208 183 L C 2.362 179.103 176.870 -0.214 0.000 1.073 183 L CA 1.936 56.585 54.840 -0.319 0.000 0.745 183 L CB -0.560 41.146 42.059 -0.588 0.000 0.894 183 L HN 0.121 nan 8.230 nan 0.000 0.432 184 V N 0.181 119.964 119.914 -0.219 0.000 2.295 184 V HA -0.308 3.806 4.120 -0.010 0.000 0.246 184 V C 3.202 179.234 176.094 -0.102 0.000 1.049 184 V CA 2.350 64.562 62.300 -0.147 0.000 1.024 184 V CB -1.311 30.427 31.823 -0.142 0.000 0.648 184 V HN 0.627 nan 8.190 nan 0.000 0.447 185 R N 0.345 120.786 120.500 -0.099 0.000 2.094 185 R HA -0.280 4.054 4.340 -0.010 0.000 0.239 185 R C 1.983 178.248 176.300 -0.059 0.000 1.137 185 R CA 2.388 58.446 56.100 -0.070 0.000 0.943 185 R CB -1.596 28.666 30.300 -0.064 0.000 0.850 185 R HN 0.628 nan 8.270 nan 0.000 0.433 186 D N 0.286 120.645 120.400 -0.068 0.000 2.104 186 D HA -0.139 4.495 4.640 -0.010 0.000 0.194 186 D C 2.127 178.405 176.300 -0.038 0.000 0.994 186 D CA 2.424 56.395 54.000 -0.049 0.000 0.830 186 D CB -0.367 40.402 40.800 -0.051 0.000 0.959 186 D HN 0.451 nan 8.370 nan 0.000 0.452 187 V N -1.296 118.590 119.914 -0.047 0.000 2.871 187 V HA -0.074 4.041 4.120 -0.010 0.000 0.256 187 V C 2.100 178.180 176.094 -0.024 0.000 1.082 187 V CA 0.884 63.168 62.300 -0.027 0.000 1.105 187 V CB -0.781 31.023 31.823 -0.032 0.000 0.713 187 V HN 0.130 nan 8.190 nan 0.000 0.473 188 C N -0.142 119.138 119.300 -0.034 0.000 2.618 188 C HA 0.339 4.793 4.460 -0.010 0.000 0.264 188 C C 2.414 177.390 174.990 -0.024 0.000 1.334 188 C CA 0.360 59.360 59.018 -0.030 0.000 1.731 188 C CB -1.200 26.518 27.740 -0.037 0.000 1.852 188 C HN 0.685 nan 8.230 nan 0.000 0.566 189 I N 2.160 122.717 120.570 -0.022 0.000 2.248 189 I HA -0.230 3.934 4.170 -0.010 0.000 0.248 189 I C 2.410 178.518 176.117 -0.014 0.000 1.107 189 I CA 2.085 63.373 61.300 -0.018 0.000 1.373 189 I CB 0.129 38.120 38.000 -0.016 0.000 1.055 189 I HN 0.431 nan 8.210 nan 0.000 0.418 190 S N 0.056 115.749 115.700 -0.012 0.000 2.527 190 S HA 0.143 4.607 4.470 -0.010 0.000 0.222 190 S C 0.828 175.419 174.600 -0.014 0.000 0.985 190 S CA -0.331 57.863 58.200 -0.010 0.000 0.921 190 S CB -0.653 62.543 63.200 -0.006 0.000 0.772 190 S HN 0.311 nan 8.310 nan 0.000 0.529 191 L N 2.062 123.274 121.223 -0.017 0.000 2.483 191 L HA 0.417 4.752 4.340 -0.010 0.000 0.276 191 L C 1.112 177.972 176.870 -0.018 0.000 1.213 191 L CA 0.074 54.902 54.840 -0.020 0.000 0.843 191 L CB -0.052 41.994 42.059 -0.023 0.000 1.107 191 L HN 0.449 nan 8.230 nan 0.000 0.487 192 E N 1.603 121.792 120.200 -0.018 0.000 2.390 192 E HA 0.380 4.724 4.350 -0.010 0.000 0.261 192 E C 1.152 177.743 176.600 -0.015 0.000 1.076 192 E CA 0.312 56.702 56.400 -0.015 0.000 0.905 192 E CB 0.387 30.078 29.700 -0.015 0.000 0.984 192 E HN 0.603 nan 8.360 nan 0.000 0.427 193 I N 0.792 121.354 120.570 -0.013 0.000 2.194 193 I HA -0.126 4.039 4.170 -0.010 0.000 0.246 193 I C 2.437 178.546 176.117 -0.013 0.000 1.093 193 I CA 3.533 64.826 61.300 -0.013 0.000 1.355 193 I CB -2.048 35.945 38.000 -0.011 0.000 1.046 193 I HN 0.921 nan 8.210 nan 0.000 0.413 194 D N 0.210 120.603 120.400 -0.013 0.000 2.133 194 D HA -0.298 4.336 4.640 -0.010 0.000 0.195 194 D C 1.851 178.142 176.300 -0.014 0.000 0.997 194 D CA 1.537 55.530 54.000 -0.012 0.000 0.840 194 D CB -0.762 40.031 40.800 -0.012 0.000 0.947 194 D HN 0.713 nan 8.370 nan 0.000 0.452 195 D N -0.727 119.662 120.400 -0.017 0.000 2.123 195 D HA -0.024 4.610 4.640 -0.010 0.000 0.200 195 D C 2.137 178.426 176.300 -0.019 0.000 0.976 195 D CA 0.369 54.357 54.000 -0.020 0.000 0.831 195 D CB -0.339 40.447 40.800 -0.024 0.000 0.974 195 D HN 0.348 nan 8.370 nan 0.000 0.469 196 L N 1.278 122.489 121.223 -0.019 0.000 2.083 196 L HA -0.128 4.206 4.340 -0.010 0.000 0.209 196 L C 1.995 178.854 176.870 -0.017 0.000 1.083 196 L CA 1.656 56.484 54.840 -0.019 0.000 0.752 196 L CB -0.178 41.870 42.059 -0.019 0.000 0.899 196 L HN -0.138 nan 8.230 nan 0.000 0.433 197 K N -0.448 119.943 120.400 -0.015 0.000 2.057 197 K HA -0.212 4.102 4.320 -0.010 0.000 0.207 197 K C 2.328 178.921 176.600 -0.012 0.000 1.049 197 K CA 1.893 58.173 56.287 -0.012 0.000 0.931 197 K CB -0.331 32.163 32.500 -0.011 0.000 0.714 197 K HN 0.391 nan 8.250 nan 0.000 0.440 198 K N 1.517 121.909 120.400 -0.012 0.000 2.020 198 K HA -0.171 4.143 4.320 -0.010 0.000 0.212 198 K C 1.905 178.498 176.600 -0.012 0.000 1.050 198 K CA 2.036 58.316 56.287 -0.011 0.000 0.929 198 K CB -1.123 31.370 32.500 -0.013 0.000 0.714 198 K HN 0.170 nan 8.250 nan 0.000 0.443 199 I N 0.921 121.482 120.570 -0.015 0.000 2.252 199 I HA -0.221 3.943 4.170 -0.010 0.000 0.245 199 I C 2.727 178.835 176.117 -0.016 0.000 1.102 199 I CA 1.754 63.044 61.300 -0.016 0.000 1.385 199 I CB -0.501 37.486 38.000 -0.022 0.000 1.064 199 I HN 0.350 nan 8.210 nan 0.000 0.414 200 T N 0.990 115.535 114.554 -0.016 0.000 2.720 200 T HA -0.163 4.182 4.350 -0.010 0.000 0.268 200 T C 1.675 176.368 174.700 -0.011 0.000 1.037 200 T CA 1.602 63.693 62.100 -0.015 0.000 1.144 200 T CB -0.337 68.522 68.868 -0.014 0.000 0.864 200 T HN 0.303 nan 8.240 nan 0.000 0.444 201 N N 1.199 119.893 118.700 -0.009 0.000 2.188 201 N HA -0.062 4.673 4.740 -0.010 0.000 0.184 201 N C 2.253 177.760 175.510 -0.005 0.000 1.018 201 N CA 1.413 54.459 53.050 -0.006 0.000 0.858 201 N CB -0.583 37.901 38.487 -0.006 0.000 0.989 201 N HN 0.559 nan 8.380 nan 0.000 0.426 202 S N 0.799 116.496 115.700 -0.005 0.000 2.382 202 S HA -0.013 4.452 4.470 -0.010 0.000 0.228 202 S C 2.028 176.627 174.600 -0.002 0.000 1.027 202 S CA 0.601 58.799 58.200 -0.003 0.000 0.991 202 S CB -0.603 62.596 63.200 -0.003 0.000 0.823 202 S HN 0.229 nan 8.310 nan 0.000 0.469 203 L N 0.989 122.210 121.223 -0.005 0.000 2.156 203 L HA -0.043 4.291 4.340 -0.010 0.000 0.208 203 L C 2.947 179.816 176.870 -0.002 0.000 1.095 203 L CA 1.437 56.275 54.840 -0.003 0.000 0.770 203 L CB -1.183 40.870 42.059 -0.009 0.000 0.914 203 L HN 0.374 nan 8.230 nan 0.000 0.439 204 T N -0.289 114.263 114.554 -0.003 0.000 2.746 204 T HA -0.154 4.190 4.350 -0.010 0.000 0.267 204 T C 2.038 176.738 174.700 0.000 0.000 1.039 204 T CA 1.324 63.423 62.100 -0.002 0.000 1.142 204 T CB -0.191 68.675 68.868 -0.003 0.000 0.866 204 T HN 0.056 nan 8.240 nan 0.000 0.444 205 V N 1.373 121.287 119.914 0.001 0.000 2.255 205 V HA -0.148 3.966 4.120 -0.010 0.000 0.247 205 V C 2.462 178.558 176.094 0.004 0.000 1.051 205 V CA 1.370 63.671 62.300 0.002 0.000 1.018 205 V CB -0.768 31.056 31.823 0.002 0.000 0.641 205 V HN 0.290 nan 8.190 nan 0.000 0.445 206 L N -0.309 120.917 121.223 0.005 0.000 2.013 206 L HA -0.236 4.098 4.340 -0.010 0.000 0.212 206 L C 2.536 179.411 176.870 0.008 0.000 1.073 206 L CA 2.183 57.027 54.840 0.008 0.000 0.753 206 L CB -0.919 41.146 42.059 0.010 0.000 0.890 206 L HN 0.411 nan 8.230 nan 0.000 0.432 207 C N -1.728 117.576 119.300 0.007 0.000 2.413 207 C HA -0.190 4.264 4.460 -0.010 0.000 0.276 207 C C 2.949 177.943 174.990 0.006 0.000 1.236 207 C CA 1.246 60.268 59.018 0.007 0.000 1.735 207 C CB -1.054 26.688 27.740 0.004 0.000 2.031 207 C HN 0.608 nan 8.230 nan 0.000 0.474 208 S N 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0.005 0.000 0.000 211 Q HN 0.000 nan 8.270 nan 0.000 0.000