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 3kmi_1_B DATA FIRST_RESID 149 DATA SEQUENCE KIHEVQKKLQ EEVSIVLIDI ADIIVNPKKE NGYSRDLYTL NSLIDSSISE DATA SEQUENCE TYDNINNTLL SDTRFFLEHX DIIKSQRDIL ENLYSYVSQL NSTPPQAHIL DATA SEQUENCE SAFIHKIGYT EFEXETGNLL LEELKRLXIS XKNQPLPVDR TEFENRAILF DATA SEQUENCE LCLTELKQFL VNRKHAQXL 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 149 K HA 0.000 nan 4.320 nan 0.000 0.191 149 K C 0.000 176.562 176.600 -0.064 0.000 0.988 149 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 149 K CB 0.000 32.513 32.500 0.021 0.000 1.064 150 I N -0.344 120.178 120.570 -0.080 0.000 4.244 150 I HA 0.192 4.362 4.170 -0.000 0.000 0.318 150 I C 1.778 177.814 176.117 -0.135 0.000 1.282 150 I CA 1.340 62.529 61.300 -0.184 0.000 1.276 150 I CB -0.820 36.961 38.000 -0.365 0.000 1.183 150 I HN 0.860 nan 8.210 nan 0.000 0.431 151 H N 0.643 119.677 119.070 -0.060 0.000 2.456 151 H HA -0.137 4.419 4.556 -0.000 0.000 0.296 151 H C 1.968 177.258 175.328 -0.063 0.000 1.079 151 H CA 1.577 57.581 56.048 -0.073 0.000 1.322 151 H CB 0.116 29.843 29.762 -0.060 0.000 1.388 151 H HN 0.568 nan 8.280 nan 0.000 0.538 152 E N 0.778 121.020 120.200 0.070 0.000 2.070 152 E HA -0.122 4.228 4.350 -0.000 0.000 0.197 152 E C 2.480 179.078 176.600 -0.003 0.000 1.004 152 E CA 0.538 56.951 56.400 0.021 0.000 0.805 152 E CB -0.571 29.133 29.700 0.007 0.000 0.744 152 E HN 0.204 nan 8.360 nan 0.000 0.451 153 V N 1.051 120.957 119.914 -0.012 0.000 2.515 153 V HA -0.258 3.862 4.120 -0.000 0.000 0.250 153 V C 2.231 178.319 176.094 -0.010 0.000 1.058 153 V CA 1.719 64.017 62.300 -0.003 0.000 1.064 153 V CB -0.214 31.619 31.823 0.017 0.000 0.675 153 V HN 0.284 nan 8.190 nan 0.000 0.461 154 Q N -0.211 119.563 119.800 -0.043 0.000 2.119 154 Q HA -0.164 4.176 4.340 -0.000 0.000 0.201 154 Q C 2.504 178.464 176.000 -0.068 0.000 0.972 154 Q CA 2.087 57.824 55.803 -0.109 0.000 0.847 154 Q CB -0.343 28.218 28.738 -0.294 0.000 0.903 154 Q HN 0.718 nan 8.270 nan 0.000 0.433 155 K N 1.786 122.164 120.400 -0.036 0.000 2.057 155 K HA -0.197 4.123 4.320 -0.000 0.000 0.207 155 K C 1.729 178.320 176.600 -0.015 0.000 1.049 155 K CA 1.759 58.037 56.287 -0.014 0.000 0.931 155 K CB -0.603 31.899 32.500 0.003 0.000 0.714 155 K HN 0.171 nan 8.250 nan 0.000 0.440 156 K N -0.126 120.263 120.400 -0.018 0.000 2.057 156 K HA 0.023 4.343 4.320 -0.000 0.000 0.207 156 K C 2.264 178.845 176.600 -0.031 0.000 1.049 156 K CA 1.200 57.475 56.287 -0.020 0.000 0.931 156 K CB -0.248 32.240 32.500 -0.021 0.000 0.714 156 K HN 0.346 nan 8.250 nan 0.000 0.440 157 L N 0.771 121.969 121.223 -0.041 0.000 2.046 157 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 157 L C 2.846 179.683 176.870 -0.055 0.000 1.077 157 L CA 1.478 56.285 54.840 -0.056 0.000 0.747 157 L CB -0.423 41.593 42.059 -0.071 0.000 0.896 157 L HN 0.392 nan 8.230 nan 0.000 0.432 158 Q N 0.399 120.168 119.800 -0.052 0.000 2.061 158 Q HA -0.269 4.071 4.340 -0.000 0.000 0.204 158 Q C 1.985 177.973 176.000 -0.020 0.000 0.984 158 Q CA 1.960 57.734 55.803 -0.048 0.000 0.846 158 Q CB -0.013 28.699 28.738 -0.044 0.000 0.902 158 Q HN 0.491 nan 8.270 nan 0.000 0.421 159 E N 0.206 120.399 120.200 -0.013 0.000 2.085 159 E HA -0.221 4.128 4.350 -0.000 0.000 0.194 159 E C 1.961 178.550 176.600 -0.018 0.000 0.994 159 E CA 1.549 57.946 56.400 -0.006 0.000 0.801 159 E CB -0.007 29.692 29.700 -0.002 0.000 0.743 159 E HN 0.500 nan 8.360 nan 0.000 0.453 160 E N 0.241 120.424 120.200 -0.028 0.000 2.152 160 E HA -0.111 4.239 4.350 -0.000 0.000 0.192 160 E C 2.199 178.778 176.600 -0.035 0.000 0.983 160 E CA 0.646 57.022 56.400 -0.040 0.000 0.818 160 E CB 0.154 29.821 29.700 -0.055 0.000 0.758 160 E HN 0.079 nan 8.360 nan 0.000 0.467 161 V N 1.059 120.963 119.914 -0.017 0.000 2.343 161 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 161 V C 2.246 178.379 176.094 0.065 0.000 1.051 161 V CA 1.845 64.165 62.300 0.033 0.000 1.036 161 V CB -0.342 31.508 31.823 0.044 0.000 0.654 161 V HN 0.197 nan 8.190 nan 0.000 0.451 162 S N -0.370 115.354 115.700 0.040 0.000 2.383 162 S HA -0.044 4.426 4.470 -0.000 0.000 0.227 162 S C 1.875 176.432 174.600 -0.072 0.000 1.026 162 S CA 1.319 59.526 58.200 0.010 0.000 0.981 162 S CB -0.280 62.916 63.200 -0.007 0.000 0.818 162 S HN 0.489 nan 8.310 nan 0.000 0.472 163 I N 1.128 121.660 120.570 -0.063 0.000 2.163 163 I HA -0.167 4.003 4.170 -0.000 0.000 0.243 163 I C 2.133 178.226 176.117 -0.040 0.000 1.085 163 I CA 0.991 62.251 61.300 -0.066 0.000 1.347 163 I CB -0.415 37.559 38.000 -0.042 0.000 1.044 163 I HN 0.145 nan 8.210 nan 0.000 0.408 164 V N 0.579 120.472 119.914 -0.035 0.000 2.407 164 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 164 V C 2.361 178.474 176.094 0.031 0.000 1.055 164 V CA 1.590 63.881 62.300 -0.014 0.000 1.049 164 V CB -0.540 31.244 31.823 -0.064 0.000 0.662 164 V HN 0.368 nan 8.190 nan 0.000 0.455 165 L N -0.019 121.187 121.223 -0.028 0.000 2.012 165 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 165 L C 2.183 178.985 176.870 -0.113 0.000 1.073 165 L CA 1.925 56.694 54.840 -0.117 0.000 0.748 165 L CB -0.427 41.494 42.059 -0.230 0.000 0.891 165 L HN 0.207 nan 8.230 nan 0.000 0.431 166 I N -0.182 120.332 120.570 -0.093 0.000 2.208 166 I HA -0.327 3.843 4.170 -0.000 0.000 0.245 166 I C 2.026 178.169 176.117 0.043 0.000 1.097 166 I CA 1.497 62.780 61.300 -0.029 0.000 1.363 166 I CB -0.618 37.348 38.000 -0.057 0.000 1.051 166 I HN 0.310 nan 8.210 nan 0.000 0.413 167 D N 0.826 121.270 120.400 0.072 0.000 2.149 167 D HA -0.183 4.456 4.640 -0.000 0.000 0.198 167 D C 2.224 178.590 176.300 0.110 0.000 0.990 167 D CA 1.457 55.537 54.000 0.134 0.000 0.839 167 D CB -0.295 40.627 40.800 0.203 0.000 0.948 167 D HN 0.365 nan 8.370 nan 0.000 0.460 168 I N 1.168 121.782 120.570 0.075 0.000 2.226 168 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 168 I C 2.495 178.564 176.117 -0.080 0.000 1.100 168 I CA 1.078 62.383 61.300 0.007 0.000 1.374 168 I CB -0.187 37.806 38.000 -0.011 0.000 1.057 168 I HN -0.072 nan 8.210 nan 0.000 0.413 169 A N 0.357 123.071 122.820 -0.177 0.000 1.908 169 A HA -0.263 4.056 4.320 -0.000 0.000 0.218 169 A C 1.952 179.426 177.584 -0.182 0.000 1.181 169 A CA 2.212 54.045 52.037 -0.340 0.000 0.627 169 A CB -0.622 17.837 19.000 -0.902 0.000 0.818 169 A HN 0.361 nan 8.150 nan 0.000 0.445 170 D N -0.114 120.271 120.400 -0.025 0.000 2.144 170 D HA -0.086 4.554 4.640 -0.000 0.000 0.200 170 D C 1.823 178.151 176.300 0.046 0.000 0.978 170 D CA 1.083 55.147 54.000 0.105 0.000 0.833 170 D CB -0.315 40.583 40.800 0.163 0.000 0.961 170 D HN 0.549 nan 8.370 nan 0.000 0.470 171 I N 0.680 121.259 120.570 0.013 0.000 2.315 171 I HA -0.200 3.970 4.170 -0.000 0.000 0.248 171 I C 2.343 178.425 176.117 -0.059 0.000 1.117 171 I CA 0.539 61.828 61.300 -0.019 0.000 1.404 171 I CB -0.125 37.849 38.000 -0.044 0.000 1.071 171 I HN -0.053 nan 8.210 nan 0.000 0.419 172 I N 0.173 120.696 120.570 -0.078 0.000 2.194 172 I HA -0.300 3.870 4.170 -0.000 0.000 0.246 172 I C 2.397 178.439 176.117 -0.124 0.000 1.093 172 I CA 1.429 62.666 61.300 -0.105 0.000 1.355 172 I CB -0.374 37.559 38.000 -0.112 0.000 1.046 172 I HN 0.059 nan 8.210 nan 0.000 0.413 173 V N -0.006 119.854 119.914 -0.089 0.000 2.649 173 V HA -0.110 4.009 4.120 -0.000 0.000 0.248 173 V C 0.290 176.370 176.094 -0.024 0.000 1.054 173 V CA 1.345 63.591 62.300 -0.090 0.000 1.073 173 V CB -0.639 31.202 31.823 0.030 0.000 0.699 173 V HN 0.450 nan 8.190 nan 0.000 0.463 174 N N -0.219 118.479 118.700 -0.003 0.000 2.791 174 N HA 0.255 4.995 4.740 -0.000 0.000 0.265 174 N C -2.431 173.077 175.510 -0.003 0.000 1.580 174 N CA -0.922 52.135 53.050 0.012 0.000 0.809 174 N CB 1.719 40.229 38.487 0.039 0.000 1.178 174 N HN 0.158 nan 8.380 nan 0.000 0.499 175 P HA -0.102 nan 4.420 nan 0.000 0.222 175 P C 0.289 177.567 177.300 -0.036 0.000 1.147 175 P CA 1.173 64.243 63.100 -0.050 0.000 0.790 175 P CB 0.315 31.975 31.700 -0.067 0.000 0.780 176 K N -1.366 119.026 120.400 -0.013 0.000 2.438 176 K HA 0.172 4.492 4.320 -0.000 0.000 0.205 176 K C 0.399 177.010 176.600 0.017 0.000 1.033 176 K CA -0.084 56.203 56.287 -0.001 0.000 1.089 176 K CB 0.544 33.043 32.500 -0.002 0.000 0.857 176 K HN 0.116 nan 8.250 nan 0.000 0.522 177 K N 0.966 121.381 120.400 0.025 0.000 2.106 177 K HA 0.161 4.481 4.320 -0.000 0.000 0.246 177 K C -0.325 176.305 176.600 0.050 0.000 0.987 177 K CA -0.796 55.513 56.287 0.036 0.000 0.904 177 K CB 1.103 33.626 32.500 0.038 0.000 1.071 177 K HN -0.146 nan 8.250 nan 0.000 0.453 178 E N 2.052 122.282 120.200 0.051 0.000 2.491 178 E HA -0.050 4.300 4.350 -0.000 0.000 0.250 178 E C -0.894 175.749 176.600 0.071 0.000 1.061 178 E CA 0.550 56.985 56.400 0.059 0.000 0.942 178 E CB -0.035 29.693 29.700 0.047 0.000 0.957 178 E HN 0.314 nan 8.360 nan 0.000 0.480 179 N N 2.308 121.063 118.700 0.091 0.000 2.405 179 N HA 0.343 5.082 4.740 -0.000 0.000 0.285 179 N C -0.015 175.566 175.510 0.117 0.000 1.262 179 N CA -0.423 52.691 53.050 0.107 0.000 0.773 179 N CB 1.872 40.432 38.487 0.122 0.000 1.490 179 N HN 0.462 nan 8.380 nan 0.000 0.486 180 G N -0.128 108.738 108.800 0.110 0.000 3.374 180 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.252 180 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.252 180 G C 0.702 175.652 174.900 0.084 0.000 1.326 180 G CA 0.033 45.182 45.100 0.083 0.000 1.133 180 G HN 0.604 nan 8.290 nan 0.000 0.528 181 Y N 0.870 121.169 120.300 -0.002 0.000 2.184 181 Y HA -0.110 4.439 4.550 -0.000 0.000 0.290 181 Y C 2.796 178.634 175.900 -0.103 0.000 1.129 181 Y CA 2.056 60.122 58.100 -0.057 0.000 1.144 181 Y CB 0.098 38.512 38.460 -0.076 0.000 0.995 181 Y HN 0.263 nan 8.280 nan 0.000 0.513 182 S N 0.465 116.165 115.700 -0.000 0.000 2.368 182 S HA -0.171 4.299 4.470 -0.000 0.000 0.225 182 S C 2.059 176.602 174.600 -0.095 0.000 1.030 182 S CA 1.307 59.451 58.200 -0.093 0.000 0.999 182 S CB -0.362 62.841 63.200 0.005 0.000 0.844 182 S HN 0.446 nan 8.310 nan 0.000 0.459 183 R N 1.129 121.603 120.500 -0.044 0.000 2.070 183 R HA -0.115 4.225 4.340 -0.000 0.000 0.233 183 R C 1.318 177.608 176.300 -0.017 0.000 1.137 183 R CA 1.836 57.932 56.100 -0.006 0.000 0.945 183 R CB -0.320 29.983 30.300 0.004 0.000 0.845 183 R HN 0.282 nan 8.270 nan 0.000 0.430 184 D N 0.628 120.979 120.400 -0.082 0.000 2.183 184 D HA -0.142 4.498 4.640 -0.000 0.000 0.203 184 D C 1.851 178.043 176.300 -0.180 0.000 0.969 184 D CA 0.644 54.582 54.000 -0.103 0.000 0.842 184 D CB -0.117 40.630 40.800 -0.087 0.000 0.957 184 D HN 0.197 nan 8.370 nan 0.000 0.484 185 L N -0.102 120.924 121.223 -0.327 0.000 2.056 185 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 185 L C 2.253 179.006 176.870 -0.195 0.000 1.078 185 L CA 1.340 55.954 54.840 -0.377 0.000 0.749 185 L CB -0.638 40.979 42.059 -0.735 0.000 0.901 185 L HN -0.047 nan 8.230 nan 0.000 0.433 186 Y N 0.131 120.300 120.300 -0.218 0.000 2.165 186 Y HA -0.263 4.287 4.550 -0.000 0.000 0.286 186 Y C 2.392 178.229 175.900 -0.105 0.000 1.155 186 Y CA 2.286 60.303 58.100 -0.138 0.000 1.164 186 Y CB -0.688 37.708 38.460 -0.106 0.000 0.978 186 Y HN 0.214 nan 8.280 nan 0.000 0.513 187 T N 1.012 115.500 114.554 -0.110 0.000 2.746 187 T HA -0.201 4.149 4.350 -0.000 0.000 0.267 187 T C 1.780 176.358 174.700 -0.203 0.000 1.039 187 T CA 1.517 63.528 62.100 -0.148 0.000 1.142 187 T CB -0.645 68.190 68.868 -0.055 0.000 0.866 187 T HN 0.315 nan 8.240 nan 0.000 0.444 188 L N 2.024 123.139 121.223 -0.179 0.000 1.976 188 L HA -0.024 4.316 4.340 -0.000 0.000 0.209 188 L C 2.016 178.773 176.870 -0.189 0.000 1.071 188 L CA 1.779 56.524 54.840 -0.159 0.000 0.746 188 L CB -0.981 40.995 42.059 -0.138 0.000 0.890 188 L HN 0.072 nan 8.230 nan 0.000 0.432 189 N N -0.101 118.465 118.700 -0.224 0.000 2.137 189 N HA -0.193 4.547 4.740 -0.000 0.000 0.190 189 N C 2.019 177.364 175.510 -0.275 0.000 1.017 189 N CA 1.702 54.619 53.050 -0.221 0.000 0.859 189 N CB -0.531 37.841 38.487 -0.192 0.000 1.002 189 N HN 0.683 nan 8.380 nan 0.000 0.428 190 S N 0.110 115.543 115.700 -0.445 0.000 2.406 190 S HA -0.032 4.438 4.470 -0.000 0.000 0.228 190 S C 1.948 176.412 174.600 -0.226 0.000 1.020 190 S CA 0.402 58.354 58.200 -0.414 0.000 0.965 190 S CB -0.449 62.355 63.200 -0.660 0.000 0.798 190 S HN 0.203 nan 8.310 nan 0.000 0.488 191 L N 2.234 123.343 121.223 -0.191 0.000 2.109 191 L HA 0.218 4.558 4.340 -0.000 0.000 0.207 191 L C 2.146 178.961 176.870 -0.091 0.000 1.086 191 L CA 1.393 56.163 54.840 -0.117 0.000 0.760 191 L CB -0.795 41.206 42.059 -0.097 0.000 0.910 191 L HN 0.551 nan 8.230 nan 0.000 0.437 192 I N -2.678 117.828 120.570 -0.107 0.000 2.315 192 I HA -0.149 4.021 4.170 -0.000 0.000 0.248 192 I C 1.767 177.840 176.117 -0.073 0.000 1.117 192 I CA 1.665 62.912 61.300 -0.087 0.000 1.404 192 I CB -0.750 37.191 38.000 -0.099 0.000 1.071 192 I HN 0.093 nan 8.210 nan 0.000 0.419 193 D N 1.238 121.586 120.400 -0.086 0.000 2.091 193 D HA -0.102 4.538 4.640 -0.000 0.000 0.199 193 D C 2.420 178.691 176.300 -0.048 0.000 0.980 193 D CA 1.873 55.837 54.000 -0.060 0.000 0.831 193 D CB -0.309 40.450 40.800 -0.067 0.000 0.987 193 D HN 0.433 nan 8.370 nan 0.000 0.460 194 S N 0.352 116.014 115.700 -0.063 0.000 2.365 194 S HA -0.207 4.263 4.470 -0.000 0.000 0.225 194 S C 2.063 176.635 174.600 -0.047 0.000 1.039 194 S CA 1.695 59.864 58.200 -0.051 0.000 1.033 194 S CB -0.465 62.699 63.200 -0.061 0.000 0.887 194 S HN 0.304 nan 8.310 nan 0.000 0.447 195 S N 1.021 116.700 115.700 -0.035 0.000 2.414 195 S HA 0.081 4.550 4.470 -0.000 0.000 0.227 195 S C 1.771 176.377 174.600 0.009 0.000 1.022 195 S CA 0.441 58.638 58.200 -0.005 0.000 0.958 195 S CB -0.446 62.794 63.200 0.066 0.000 0.797 195 S HN 0.483 nan 8.310 nan 0.000 0.493 196 I N 1.243 121.800 120.570 -0.023 0.000 2.233 196 I HA -0.079 4.091 4.170 -0.000 0.000 0.243 196 I C 2.875 178.856 176.117 -0.226 0.000 1.093 196 I CA 1.190 62.400 61.300 -0.150 0.000 1.380 196 I CB -0.623 37.296 38.000 -0.135 0.000 1.067 196 I HN 0.403 nan 8.210 nan 0.000 0.413 197 S N 0.642 116.305 115.700 -0.062 0.000 2.374 197 S HA -0.265 4.205 4.470 -0.000 0.000 0.227 197 S C 1.902 176.500 174.600 -0.004 0.000 1.037 197 S CA 1.927 60.140 58.200 0.021 0.000 1.024 197 S CB -0.245 62.968 63.200 0.023 0.000 0.861 197 S HN 0.423 nan 8.310 nan 0.000 0.456 198 E N -0.202 119.963 120.200 -0.059 0.000 2.047 198 E HA -0.078 4.272 4.350 -0.000 0.000 0.191 198 E C 2.264 178.798 176.600 -0.110 0.000 0.987 198 E CA 1.616 57.971 56.400 -0.076 0.000 0.799 198 E CB -0.362 29.278 29.700 -0.100 0.000 0.752 198 E HN 0.508 nan 8.360 nan 0.000 0.449 199 T N 0.360 114.793 114.554 -0.201 0.000 2.699 199 T HA -0.200 4.150 4.350 -0.000 0.000 0.268 199 T C 1.401 176.042 174.700 -0.099 0.000 1.036 199 T CA 1.416 63.365 62.100 -0.251 0.000 1.147 199 T CB -0.340 68.339 68.868 -0.316 0.000 0.862 199 T HN 0.196 nan 8.240 nan 0.000 0.446 200 Y N 1.453 121.751 120.300 -0.003 0.000 2.263 200 Y HA 0.017 4.567 4.550 -0.000 0.000 0.292 200 Y C 2.378 178.270 175.900 -0.013 0.000 1.130 200 Y CA -0.206 57.893 58.100 -0.001 0.000 1.179 200 Y CB -0.797 37.668 38.460 0.008 0.000 0.998 200 Y HN 0.179 nan 8.280 nan 0.000 0.532 201 D N -0.395 120.082 120.400 0.129 0.000 2.182 201 D HA -0.180 4.460 4.640 -0.000 0.000 0.201 201 D C 1.692 178.010 176.300 0.030 0.000 0.986 201 D CA 1.070 55.105 54.000 0.057 0.000 0.847 201 D CB -0.221 40.592 40.800 0.022 0.000 0.942 201 D HN 0.273 nan 8.370 nan 0.000 0.467 202 N N 0.090 118.800 118.700 0.016 0.000 2.336 202 N HA -0.030 4.710 4.740 -0.000 0.000 0.189 202 N C 2.007 177.523 175.510 0.010 0.000 1.113 202 N CA 0.309 53.352 53.050 -0.011 0.000 0.858 202 N CB 0.340 38.791 38.487 -0.060 0.000 0.970 202 N HN 0.177 nan 8.380 nan 0.000 0.471 203 I N 0.638 121.239 120.570 0.053 0.000 2.143 203 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 203 I C 1.988 178.125 176.117 0.032 0.000 1.068 203 I CA 2.094 63.434 61.300 0.067 0.000 1.326 203 I CB -1.234 36.824 38.000 0.096 0.000 1.028 203 I HN 0.197 nan 8.210 nan 0.000 0.412 204 N N 0.092 118.804 118.700 0.020 0.000 2.322 204 N HA -0.008 4.732 4.740 -0.000 0.000 0.194 204 N C 1.276 176.788 175.510 0.003 0.000 1.126 204 N CA 0.985 54.041 53.050 0.010 0.000 0.845 204 N CB -0.384 38.107 38.487 0.007 0.000 0.976 204 N HN 0.918 nan 8.380 nan 0.000 0.475 205 N N -2.654 116.045 118.700 -0.002 0.000 2.557 205 N HA 0.008 4.748 4.740 -0.000 0.000 0.217 205 N C 0.523 176.026 175.510 -0.012 0.000 1.062 205 N CA 0.154 53.199 53.050 -0.008 0.000 0.863 205 N CB -0.260 38.220 38.487 -0.012 0.000 1.390 205 N HN -0.132 nan 8.380 nan 0.000 0.445 206 T N 0.445 114.988 114.554 -0.018 0.000 2.868 206 T HA 0.273 4.623 4.350 -0.000 0.000 0.292 206 T C 0.130 174.824 174.700 -0.011 0.000 1.028 206 T CA -0.704 61.381 62.100 -0.025 0.000 1.059 206 T CB 0.123 68.960 68.868 -0.051 0.000 0.991 206 T HN 0.196 nan 8.240 nan 0.000 0.531 207 L N 3.468 124.685 121.223 -0.010 0.000 2.479 207 L HA 0.222 4.562 4.340 -0.000 0.000 0.270 207 L C 1.110 177.987 176.870 0.011 0.000 1.236 207 L CA 0.280 55.121 54.840 0.002 0.000 0.823 207 L CB 0.257 42.319 42.059 0.004 0.000 1.098 207 L HN 0.783 nan 8.230 nan 0.000 0.500 208 L N 1.102 122.336 121.223 0.018 0.000 2.130 208 L HA 0.022 4.362 4.340 -0.000 0.000 0.200 208 L C 2.347 179.238 176.870 0.034 0.000 1.075 208 L CA 1.846 56.703 54.840 0.028 0.000 0.768 208 L CB -0.533 41.541 42.059 0.026 0.000 0.933 208 L HN 0.892 nan 8.230 nan 0.000 0.451 209 S N -0.095 115.623 115.700 0.030 0.000 2.380 209 S HA -0.235 4.235 4.470 -0.000 0.000 0.229 209 S C 1.669 176.295 174.600 0.043 0.000 1.043 209 S CA 1.903 60.123 58.200 0.034 0.000 1.038 209 S CB -0.607 62.611 63.200 0.030 0.000 0.872 209 S HN 0.771 nan 8.310 nan 0.000 0.456 210 D N -0.920 119.502 120.400 0.038 0.000 2.339 210 D HA 0.073 4.713 4.640 -0.000 0.000 0.217 210 D C 1.512 177.840 176.300 0.047 0.000 1.050 210 D CA 0.602 54.626 54.000 0.039 0.000 0.856 210 D CB -0.671 40.140 40.800 0.019 0.000 0.922 210 D HN 0.338 nan 8.370 nan 0.000 0.518 211 T N 0.340 114.926 114.554 0.052 0.000 2.852 211 T HA 0.018 4.368 4.350 -0.000 0.000 0.256 211 T C 1.969 176.751 174.700 0.137 0.000 1.038 211 T CA 0.654 62.807 62.100 0.088 0.000 1.141 211 T CB 0.159 69.069 68.868 0.071 0.000 0.869 211 T HN 0.141 nan 8.240 nan 0.000 0.439 212 R N 0.387 120.942 120.500 0.092 0.000 2.083 212 R HA -0.075 4.265 4.340 -0.000 0.000 0.237 212 R C 2.627 178.965 176.300 0.064 0.000 1.137 212 R CA 1.948 58.092 56.100 0.072 0.000 0.951 212 R CB -1.228 29.102 30.300 0.051 0.000 0.851 212 R HN 0.506 nan 8.270 nan 0.000 0.434 213 F N 1.226 121.221 119.950 0.076 0.000 2.126 213 F HA -0.210 4.317 4.527 -0.000 0.000 0.299 213 F C 2.266 178.144 175.800 0.130 0.000 1.096 213 F CA 1.918 59.969 58.000 0.085 0.000 1.255 213 F CB -1.198 37.858 39.000 0.093 0.000 0.997 213 F HN 0.084 nan 8.300 nan 0.000 0.479 214 F N 0.437 120.376 119.950 -0.018 0.000 2.113 214 F HA -0.044 4.483 4.527 -0.000 0.000 0.297 214 F C 2.083 177.864 175.800 -0.031 0.000 1.103 214 F CA 1.704 59.673 58.000 -0.052 0.000 1.248 214 F CB -0.719 38.204 39.000 -0.128 0.000 0.999 214 F HN 0.087 nan 8.300 nan 0.000 0.475 215 L N 0.257 121.426 121.223 -0.090 0.000 2.131 215 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 215 L C 2.481 179.227 176.870 -0.207 0.000 1.092 215 L CA 1.681 56.403 54.840 -0.196 0.000 0.759 215 L CB -0.841 41.212 42.059 -0.009 0.000 0.903 215 L HN 0.263 nan 8.230 nan 0.000 0.435 216 E N -0.760 119.358 120.200 -0.138 0.000 2.058 216 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 216 E C 0.960 177.390 176.600 -0.283 0.000 0.997 216 E CA 0.732 57.028 56.400 -0.173 0.000 0.801 216 E CB 0.102 29.720 29.700 -0.137 0.000 0.746 216 E HN 0.443 nan 8.360 nan 0.000 0.450 220 I N 1.586 122.024 120.570 -0.220 0.000 2.286 220 I HA -0.118 4.052 4.170 -0.000 0.000 0.245 220 I C 2.197 178.194 176.117 -0.200 0.000 1.104 220 I CA 0.644 61.807 61.300 -0.229 0.000 1.397 220 I CB 0.006 37.799 38.000 -0.344 0.000 1.072 220 I HN 0.001 nan 8.210 nan 0.000 0.417 221 I N 1.340 121.793 120.570 -0.196 0.000 2.179 221 I HA -0.262 3.907 4.170 -0.000 0.000 0.242 221 I C 2.456 178.496 176.117 -0.129 0.000 1.088 221 I CA 1.719 62.919 61.300 -0.166 0.000 1.357 221 I CB -1.088 36.815 38.000 -0.161 0.000 1.051 221 I HN 0.265 nan 8.210 nan 0.000 0.409 222 K N 0.541 120.868 120.400 -0.120 0.000 2.063 222 K HA -0.131 4.189 4.320 -0.000 0.000 0.208 222 K C 2.247 178.810 176.600 -0.061 0.000 1.048 222 K CA 1.704 57.941 56.287 -0.083 0.000 0.928 222 K CB -0.153 32.303 32.500 -0.074 0.000 0.713 222 K HN 0.205 nan 8.250 nan 0.000 0.442 223 S N 1.210 116.868 115.700 -0.070 0.000 2.370 223 S HA -0.166 4.304 4.470 -0.000 0.000 0.226 223 S C 1.896 176.476 174.600 -0.032 0.000 1.033 223 S CA 1.147 59.318 58.200 -0.047 0.000 1.011 223 S CB -0.160 63.005 63.200 -0.058 0.000 0.852 223 S HN 0.279 nan 8.310 nan 0.000 0.457 224 Q N 0.897 120.652 119.800 -0.075 0.000 2.046 224 Q HA -0.011 4.329 4.340 -0.000 0.000 0.200 224 Q C 2.353 178.397 176.000 0.073 0.000 0.975 224 Q CA 0.880 56.660 55.803 -0.038 0.000 0.836 224 Q CB -0.506 28.119 28.738 -0.187 0.000 0.896 224 Q HN 0.373 nan 8.270 nan 0.000 0.428 225 R N 1.226 121.733 120.500 0.011 0.000 2.091 225 R HA -0.163 4.177 4.340 -0.000 0.000 0.238 225 R C 1.193 177.510 176.300 0.028 0.000 1.136 225 R CA 1.662 57.768 56.100 0.011 0.000 0.959 225 R CB -0.171 30.108 30.300 -0.035 0.000 0.856 225 R HN 0.206 nan 8.270 nan 0.000 0.437 226 D N 0.400 120.813 120.400 0.020 0.000 2.097 226 D HA -0.109 4.531 4.640 -0.000 0.000 0.197 226 D C 2.082 178.409 176.300 0.045 0.000 0.984 226 D CA 1.190 55.204 54.000 0.025 0.000 0.826 226 D CB -0.295 40.515 40.800 0.016 0.000 0.973 226 D HN 0.291 nan 8.370 nan 0.000 0.460 227 I N 0.642 121.259 120.570 0.078 0.000 2.163 227 I HA -0.273 3.897 4.170 -0.000 0.000 0.243 227 I C 2.365 178.536 176.117 0.091 0.000 1.085 227 I CA 0.792 62.159 61.300 0.112 0.000 1.347 227 I CB -0.217 37.908 38.000 0.208 0.000 1.044 227 I HN -0.015 nan 8.210 nan 0.000 0.408 228 L N 0.200 121.496 121.223 0.121 0.000 2.042 228 L HA -0.241 4.098 4.340 -0.000 0.000 0.210 228 L C 2.508 179.461 176.870 0.139 0.000 1.076 228 L CA 1.603 56.513 54.840 0.116 0.000 0.749 228 L CB -0.692 41.443 42.059 0.127 0.000 0.893 228 L HN 0.267 nan 8.230 nan 0.000 0.432 229 E N -0.123 120.143 120.200 0.110 0.000 2.106 229 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 229 E C 1.949 178.547 176.600 -0.003 0.000 0.984 229 E CA 1.042 57.514 56.400 0.120 0.000 0.806 229 E CB -0.138 29.606 29.700 0.073 0.000 0.750 229 E HN 0.493 nan 8.360 nan 0.000 0.458 230 N N 1.023 119.660 118.700 -0.106 0.000 2.084 230 N HA -0.134 4.606 4.740 -0.000 0.000 0.190 230 N C 1.986 177.068 175.510 -0.713 0.000 1.030 230 N CA 0.902 53.720 53.050 -0.387 0.000 0.849 230 N CB -0.379 37.973 38.487 -0.225 0.000 1.012 230 N HN 0.143 nan 8.380 nan 0.000 0.423 231 L N -0.341 120.715 121.223 -0.279 0.000 2.046 231 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 231 L C 2.328 179.111 176.870 -0.146 0.000 1.077 231 L CA 1.179 55.943 54.840 -0.127 0.000 0.747 231 L CB -0.508 41.546 42.059 -0.008 0.000 0.896 231 L HN 0.167 nan 8.230 nan 0.000 0.432 232 Y N 0.901 121.054 120.300 -0.245 0.000 2.181 232 Y HA -0.305 4.245 4.550 -0.000 0.000 0.288 232 Y C 2.933 178.664 175.900 -0.282 0.000 1.146 232 Y CA 1.603 59.499 58.100 -0.341 0.000 1.164 232 Y CB -0.250 37.881 38.460 -0.548 0.000 0.982 232 Y HN 0.269 nan 8.280 nan 0.000 0.515 233 S N -0.738 114.802 115.700 -0.267 0.000 2.419 233 S HA -0.217 4.253 4.470 -0.000 0.000 0.233 233 S C 1.610 176.088 174.600 -0.203 0.000 1.016 233 S CA 1.370 59.410 58.200 -0.268 0.000 0.974 233 S CB -0.996 62.063 63.200 -0.234 0.000 0.786 233 S HN 0.530 nan 8.310 nan 0.000 0.492 234 Y N 2.086 122.304 120.300 -0.137 0.000 2.201 234 Y HA 0.173 4.723 4.550 0.000 0.000 0.292 234 Y C 2.995 178.787 175.900 -0.180 0.000 1.119 234 Y CA 0.165 58.189 58.100 -0.126 0.000 1.127 234 Y CB -1.368 37.044 38.460 -0.081 0.000 1.019 234 Y HN 0.292 nan 8.280 nan 0.000 0.514 235 V N -1.105 118.776 119.914 -0.054 0.000 2.759 235 V HA -0.134 3.986 4.120 -0.000 0.000 0.256 235 V C 1.923 177.880 176.094 -0.230 0.000 1.080 235 V CA 1.752 63.976 62.300 -0.127 0.000 1.101 235 V CB -1.294 30.453 31.823 -0.127 0.000 0.698 235 V HN 0.451 nan 8.190 nan 0.000 0.477 236 S N -0.519 114.939 115.700 -0.402 0.000 2.555 236 S HA -0.024 4.446 4.470 -0.000 0.000 0.230 236 S C 1.550 176.007 174.600 -0.240 0.000 0.978 236 S CA 0.581 58.517 58.200 -0.440 0.000 0.934 236 S CB -0.397 62.298 63.200 -0.842 0.000 0.766 236 S HN 0.672 nan 8.310 nan 0.000 0.533 237 Q N 0.747 120.449 119.800 -0.163 0.000 2.204 237 Q HA 0.417 4.757 4.340 -0.000 0.000 0.209 237 Q C -0.255 175.698 176.000 -0.077 0.000 0.861 237 Q CA -0.090 55.656 55.803 -0.094 0.000 0.971 237 Q CB 0.078 28.783 28.738 -0.056 0.000 1.095 237 Q HN 0.557 nan 8.270 nan 0.000 0.486 238 L N 1.215 122.384 121.223 -0.090 0.000 2.410 238 L HA 0.058 4.398 4.340 -0.000 0.000 0.273 238 L C 1.204 178.039 176.870 -0.059 0.000 1.152 238 L CA 0.103 54.897 54.840 -0.076 0.000 0.855 238 L CB 0.415 42.422 42.059 -0.087 0.000 1.129 238 L HN 0.157 nan 8.230 nan 0.000 0.463 239 N N 0.293 118.966 118.700 -0.045 0.000 2.250 239 N HA -0.056 4.683 4.740 -0.000 0.000 0.181 239 N C -0.140 175.355 175.510 -0.025 0.000 1.017 239 N CA 0.753 53.786 53.050 -0.029 0.000 0.866 239 N CB 0.287 38.764 38.487 -0.017 0.000 0.985 239 N HN 0.738 nan 8.380 nan 0.000 0.429 240 S N -1.995 113.686 115.700 -0.032 0.000 2.727 240 S HA 0.366 4.835 4.470 -0.000 0.000 0.278 240 S C -1.158 173.413 174.600 -0.048 0.000 1.186 240 S CA -1.026 57.159 58.200 -0.024 0.000 0.836 240 S CB 1.888 65.086 63.200 -0.004 0.000 1.186 240 S HN -0.127 nan 8.310 nan 0.000 0.499 241 T N 3.017 117.543 114.554 -0.046 0.000 3.155 241 T HA 0.515 4.865 4.350 -0.000 0.000 0.384 241 T C -2.630 172.050 174.700 -0.034 0.000 1.351 241 T CA -0.960 61.062 62.100 -0.130 0.000 1.198 241 T CB 0.634 69.314 68.868 -0.314 0.000 1.106 241 T HN 0.498 nan 8.240 nan 0.000 0.564 242 P HA 0.222 nan 4.420 nan 0.000 0.273 242 P C -2.182 175.206 177.300 0.146 0.000 1.250 242 P CA -1.421 61.720 63.100 0.068 0.000 0.793 242 P CB 0.590 32.306 31.700 0.027 0.000 1.011 243 P HA -0.182 nan 4.420 nan 0.000 0.216 243 P C 1.655 179.033 177.300 0.131 0.000 1.150 243 P CA 1.776 64.976 63.100 0.167 0.000 0.843 243 P CB -0.093 31.654 31.700 0.078 0.000 0.787 244 Q N -1.172 118.671 119.800 0.071 0.000 2.297 244 Q HA -0.000 4.339 4.340 -0.000 0.000 0.204 244 Q C 2.120 178.139 176.000 0.031 0.000 0.962 244 Q CA 1.377 57.206 55.803 0.044 0.000 0.879 244 Q CB -0.860 27.892 28.738 0.022 0.000 0.947 244 Q HN 0.220 nan 8.270 nan 0.000 0.462 245 A N 0.526 123.349 122.820 0.005 0.000 1.929 245 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 245 A C 1.813 179.357 177.584 -0.067 0.000 1.176 245 A CA 0.970 52.971 52.037 -0.059 0.000 0.628 245 A CB -0.608 18.317 19.000 -0.125 0.000 0.816 245 A HN 0.333 nan 8.150 nan 0.000 0.444 246 H N -0.129 118.955 119.070 0.024 0.000 2.352 246 H HA -0.091 4.464 4.556 -0.000 0.000 0.299 246 H C 2.113 177.473 175.328 0.053 0.000 1.097 246 H CA 1.900 57.972 56.048 0.039 0.000 1.311 246 H CB -0.230 29.553 29.762 0.036 0.000 1.377 246 H HN 0.490 nan 8.280 nan 0.000 0.504 247 I N 0.285 120.950 120.570 0.158 0.000 2.226 247 I HA -0.256 3.913 4.170 -0.000 0.000 0.245 247 I C 2.614 178.802 176.117 0.117 0.000 1.100 247 I CA 0.658 62.026 61.300 0.113 0.000 1.374 247 I CB -0.164 37.874 38.000 0.064 0.000 1.057 247 I HN 0.094 nan 8.210 nan 0.000 0.413 248 L N 0.172 121.447 121.223 0.087 0.000 2.046 248 L HA -0.199 4.140 4.340 -0.000 0.000 0.208 248 L C 2.651 179.580 176.870 0.099 0.000 1.077 248 L CA 1.983 56.889 54.840 0.110 0.000 0.747 248 L CB -0.744 41.346 42.059 0.052 0.000 0.896 248 L HN 0.180 nan 8.230 nan 0.000 0.432 249 S N -0.667 115.054 115.700 0.035 0.000 2.359 249 S HA -0.233 4.237 4.470 -0.000 0.000 0.224 249 S C 2.174 176.796 174.600 0.037 0.000 1.035 249 S CA 1.454 59.636 58.200 -0.030 0.000 1.018 249 S CB -0.554 62.633 63.200 -0.020 0.000 0.876 249 S HN 0.673 nan 8.310 nan 0.000 0.448 250 A N 0.384 123.308 122.820 0.173 0.000 1.933 250 A HA -0.017 4.303 4.320 -0.000 0.000 0.218 250 A C 1.995 179.726 177.584 0.245 0.000 1.175 250 A CA 1.682 53.865 52.037 0.243 0.000 0.628 250 A CB -1.014 18.106 19.000 0.201 0.000 0.814 250 A HN 0.696 nan 8.150 nan 0.000 0.444 251 F N 0.524 120.505 119.950 0.052 0.000 2.186 251 F HA -0.049 4.479 4.527 0.000 0.000 0.299 251 F C 1.854 177.668 175.800 0.023 0.000 1.090 251 F CA 1.114 59.136 58.000 0.037 0.000 1.307 251 F CB -0.240 38.769 39.000 0.014 0.000 1.019 251 F HN 0.176 nan 8.300 nan 0.000 0.489 252 I N -0.498 120.008 120.570 -0.106 0.000 2.252 252 I HA -0.310 3.860 4.170 -0.000 0.000 0.245 252 I C 2.310 178.313 176.117 -0.189 0.000 1.102 252 I CA 1.514 62.645 61.300 -0.282 0.000 1.385 252 I CB -0.763 37.087 38.000 -0.250 0.000 1.064 252 I HN 0.154 nan 8.210 nan 0.000 0.414 253 H N 0.523 119.590 119.070 -0.004 0.000 2.353 253 H HA -0.241 4.315 4.556 -0.000 0.000 0.298 253 H C 2.335 177.742 175.328 0.132 0.000 1.103 253 H CA 1.778 57.890 56.048 0.107 0.000 1.293 253 H CB 0.012 29.885 29.762 0.185 0.000 1.372 253 H HN 0.191 nan 8.280 nan 0.000 0.501 254 K N 0.922 121.427 120.400 0.176 0.000 2.032 254 K HA -0.169 4.150 4.320 -0.000 0.000 0.209 254 K C 2.005 178.604 176.600 -0.002 0.000 1.048 254 K CA 1.745 58.093 56.287 0.101 0.000 0.927 254 K CB -0.121 32.439 32.500 0.101 0.000 0.712 254 K HN 0.238 nan 8.250 nan 0.000 0.441 255 I N 0.477 120.946 120.570 -0.168 0.000 2.163 255 I HA -0.207 3.962 4.170 -0.000 0.000 0.243 255 I C 2.463 178.597 176.117 0.028 0.000 1.085 255 I CA 1.510 62.733 61.300 -0.128 0.000 1.347 255 I CB -0.584 37.265 38.000 -0.251 0.000 1.044 255 I HN 0.393 nan 8.210 nan 0.000 0.408 256 G N -0.490 108.285 108.800 -0.043 0.000 2.443 256 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.219 256 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.219 256 G C 1.273 176.063 174.900 -0.182 0.000 1.131 256 G CA 0.514 45.543 45.100 -0.117 0.000 0.775 256 G HN 0.340 nan 8.290 nan 0.000 0.547 257 Y N 0.720 121.061 120.300 0.068 0.000 2.457 257 Y HA 0.255 4.804 4.550 -0.000 0.000 0.263 257 Y C 1.172 177.091 175.900 0.032 0.000 1.164 257 Y CA -0.266 57.864 58.100 0.051 0.000 1.274 257 Y CB 0.173 38.654 38.460 0.035 0.000 1.097 257 Y HN -0.091 nan 8.280 nan 0.000 0.523 258 T N 2.175 116.799 114.554 0.117 0.000 2.761 258 T HA 0.103 4.453 4.350 -0.000 0.000 0.296 258 T C -0.055 174.691 174.700 0.078 0.000 0.934 258 T CA -0.444 61.662 62.100 0.010 0.000 1.091 258 T CB 0.214 68.960 68.868 -0.204 0.000 0.896 258 T HN 0.173 nan 8.240 nan 0.000 0.515 259 E N 2.670 122.918 120.200 0.080 0.000 2.299 259 E HA 0.134 4.484 4.350 -0.000 0.000 0.272 259 E C -0.526 176.153 176.600 0.133 0.000 1.043 259 E CA -0.094 56.386 56.400 0.134 0.000 0.895 259 E CB 0.401 30.157 29.700 0.093 0.000 1.011 259 E HN 0.516 nan 8.360 nan 0.000 0.432 260 F N 3.446 123.417 119.950 0.035 0.000 2.504 260 F HA 0.029 4.556 4.527 -0.000 0.000 0.369 260 F C 1.255 177.074 175.800 0.031 0.000 1.082 260 F CA 0.206 58.226 58.000 0.034 0.000 1.216 260 F CB 0.477 39.494 39.000 0.027 0.000 1.108 260 F HN 0.475 nan 8.300 nan 0.000 0.554 264 T N 0.898 115.477 114.554 0.041 0.000 2.714 264 T HA -0.119 4.231 4.350 -0.000 0.000 0.268 264 T C 1.993 176.702 174.700 0.015 0.000 1.036 264 T CA 2.998 65.076 62.100 -0.037 0.000 1.148 264 T CB -0.938 67.815 68.868 -0.192 0.000 0.856 264 T HN 0.853 nan 8.240 nan 0.000 0.462 265 G N 1.939 110.866 108.800 0.211 0.000 2.513 265 G HA2 -0.338 3.621 3.960 -0.000 0.000 0.219 265 G HA3 -0.338 3.621 3.960 -0.000 0.000 0.219 265 G C 1.617 176.635 174.900 0.196 0.000 1.160 265 G CA 1.156 46.461 45.100 0.340 0.000 0.767 265 G HN 0.487 nan 8.290 nan 0.000 0.571 266 N N 0.441 119.217 118.700 0.127 0.000 2.142 266 N HA -0.010 4.730 4.740 -0.000 0.000 0.186 266 N C 2.346 177.905 175.510 0.081 0.000 1.023 266 N CA 0.687 53.793 53.050 0.093 0.000 0.852 266 N CB -0.355 38.172 38.487 0.067 0.000 0.998 266 N HN 0.302 nan 8.380 nan 0.000 0.424 267 L N 0.938 122.200 121.223 0.064 0.000 2.042 267 L HA -0.135 4.205 4.340 -0.000 0.000 0.210 267 L C 2.300 179.230 176.870 0.101 0.000 1.076 267 L CA 0.922 55.796 54.840 0.057 0.000 0.749 267 L CB -0.422 41.656 42.059 0.031 0.000 0.893 267 L HN 0.115 nan 8.230 nan 0.000 0.432 268 L N -0.846 120.455 121.223 0.129 0.000 2.056 268 L HA -0.232 4.108 4.340 -0.000 0.000 0.207 268 L C 2.500 179.558 176.870 0.313 0.000 1.078 268 L CA 1.081 56.078 54.840 0.262 0.000 0.749 268 L CB -0.417 41.762 42.059 0.200 0.000 0.901 268 L HN 0.228 nan 8.230 nan 0.000 0.433 269 L N -0.538 120.816 121.223 0.219 0.000 2.079 269 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 269 L C 2.767 179.695 176.870 0.097 0.000 1.081 269 L CA 1.044 55.988 54.840 0.173 0.000 0.752 269 L CB -0.425 41.713 42.059 0.130 0.000 0.896 269 L HN 0.270 nan 8.230 nan 0.000 0.433 270 E N -0.282 119.961 120.200 0.072 0.000 2.106 270 E HA -0.261 4.088 4.350 -0.000 0.000 0.192 270 E C 1.960 178.545 176.600 -0.025 0.000 0.984 270 E CA 1.103 57.517 56.400 0.023 0.000 0.806 270 E CB -0.047 29.667 29.700 0.024 0.000 0.750 270 E HN 0.534 nan 8.360 nan 0.000 0.458 271 E N 0.441 120.624 120.200 -0.028 0.000 2.072 271 E HA -0.167 4.182 4.350 -0.000 0.000 0.191 271 E C 2.142 178.498 176.600 -0.405 0.000 0.985 271 E CA 0.541 56.833 56.400 -0.181 0.000 0.801 271 E CB -0.058 29.561 29.700 -0.135 0.000 0.750 271 E HN 0.063 nan 8.360 nan 0.000 0.452 272 L N 1.662 122.668 121.223 -0.362 0.000 2.042 272 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 272 L C 1.977 178.748 176.870 -0.164 0.000 1.076 272 L CA 1.923 56.578 54.840 -0.309 0.000 0.749 272 L CB -0.382 41.736 42.059 0.098 0.000 0.893 272 L HN 0.020 nan 8.230 nan 0.000 0.432 273 K N -0.835 119.514 120.400 -0.084 0.000 2.063 273 K HA -0.181 4.139 4.320 -0.000 0.000 0.208 273 K C 2.159 178.714 176.600 -0.074 0.000 1.048 273 K CA 1.766 58.018 56.287 -0.059 0.000 0.928 273 K CB -0.218 32.265 32.500 -0.027 0.000 0.713 273 K HN 0.383 nan 8.250 nan 0.000 0.442 274 R N 0.526 120.968 120.500 -0.095 0.000 2.096 274 R HA -0.089 4.250 4.340 -0.000 0.000 0.235 274 R C 1.316 177.555 176.300 -0.100 0.000 1.127 274 R CA 0.465 56.513 56.100 -0.086 0.000 0.968 274 R CB -0.474 29.771 30.300 -0.092 0.000 0.861 274 R HN 0.068 nan 8.270 nan 0.000 0.440 281 N N 1.516 120.232 118.700 0.026 0.000 2.280 281 N HA 0.080 4.820 4.740 -0.000 0.000 0.192 281 N C 0.002 175.519 175.510 0.012 0.000 1.109 281 N CA 0.207 53.267 53.050 0.016 0.000 0.855 281 N CB 0.438 38.932 38.487 0.011 0.000 0.974 281 N HN 0.292 nan 8.380 nan 0.000 0.482 282 Q N 1.058 120.867 119.800 0.015 0.000 2.392 282 Q HA 0.184 4.524 4.340 -0.000 0.000 0.262 282 Q C -2.062 173.945 176.000 0.011 0.000 1.003 282 Q CA -1.268 54.543 55.803 0.013 0.000 0.888 282 Q CB 0.252 29.000 28.738 0.016 0.000 1.260 282 Q HN 0.113 nan 8.270 nan 0.000 0.435 283 P HA 0.022 nan 4.420 nan 0.000 0.271 283 P C -0.607 176.700 177.300 0.011 0.000 1.218 283 P CA -0.195 62.910 63.100 0.008 0.000 0.780 283 P CB 0.436 32.141 31.700 0.008 0.000 0.901 284 L N 3.784 125.012 121.223 0.009 0.000 2.605 284 L HA -0.039 4.301 4.340 -0.000 0.000 0.296 284 L C -1.661 175.227 176.870 0.030 0.000 1.255 284 L CA -0.856 53.993 54.840 0.016 0.000 0.879 284 L CB -0.739 41.324 42.059 0.006 0.000 1.124 284 L HN 0.332 nan 8.230 nan 0.000 0.507 285 P HA 0.052 nan 4.420 nan 0.000 0.269 285 P C 0.630 177.969 177.300 0.064 0.000 1.252 285 P CA 0.143 63.292 63.100 0.082 0.000 0.780 285 P CB 0.570 32.374 31.700 0.173 0.000 0.829 286 V N 3.769 123.708 119.914 0.042 0.000 2.239 286 V HA -0.131 3.989 4.120 -0.000 0.000 0.242 286 V C 1.160 177.270 176.094 0.026 0.000 1.038 286 V CA 1.647 63.961 62.300 0.023 0.000 1.002 286 V CB -0.696 31.137 31.823 0.016 0.000 0.641 286 V HN 0.338 nan 8.190 nan 0.000 0.449 287 D N -1.403 119.020 120.400 0.038 0.000 2.357 287 D HA 0.078 4.718 4.640 -0.000 0.000 0.242 287 D C 1.229 177.575 176.300 0.076 0.000 1.153 287 D CA 0.056 54.081 54.000 0.041 0.000 0.918 287 D CB 1.605 42.428 40.800 0.038 0.000 1.181 287 D HN 0.334 nan 8.370 nan 0.000 0.435 288 R N 0.597 121.136 120.500 0.065 0.000 2.066 288 R HA -0.140 4.199 4.340 -0.000 0.000 0.232 288 R C 1.970 178.364 176.300 0.157 0.000 1.131 288 R CA 1.776 57.947 56.100 0.117 0.000 0.955 288 R CB -0.559 29.780 30.300 0.065 0.000 0.851 288 R HN 0.482 nan 8.270 nan 0.000 0.432 289 T N 0.047 114.652 114.554 0.085 0.000 2.822 289 T HA -0.188 4.162 4.350 -0.000 0.000 0.270 289 T C 1.590 176.317 174.700 0.045 0.000 1.064 289 T CA 1.779 63.912 62.100 0.055 0.000 1.131 289 T CB -0.131 68.756 68.868 0.031 0.000 0.858 289 T HN 0.432 nan 8.240 nan 0.000 0.483 290 E N -1.014 119.225 120.200 0.065 0.000 2.086 290 E HA -0.024 4.325 4.350 -0.000 0.000 0.190 290 E C 1.874 178.503 176.600 0.047 0.000 0.975 290 E CA 0.637 57.065 56.400 0.046 0.000 0.813 290 E CB -0.240 29.490 29.700 0.051 0.000 0.768 290 E HN 0.661 nan 8.360 nan 0.000 0.457 291 F N 2.184 122.120 119.950 -0.023 0.000 2.126 291 F HA -0.153 4.374 4.527 -0.000 0.000 0.299 291 F C 1.853 177.633 175.800 -0.033 0.000 1.096 291 F CA 1.626 59.606 58.000 -0.033 0.000 1.255 291 F CB -0.066 38.912 39.000 -0.037 0.000 0.997 291 F HN -0.021 nan 8.300 nan 0.000 0.479 292 E N 0.167 120.221 120.200 -0.243 0.000 2.072 292 E HA -0.202 4.148 4.350 -0.000 0.000 0.191 292 E C 1.884 178.320 176.600 -0.274 0.000 0.985 292 E CA 1.181 57.386 56.400 -0.324 0.000 0.801 292 E CB -0.270 29.407 29.700 -0.038 0.000 0.750 292 E HN 0.450 nan 8.360 nan 0.000 0.452 293 N N 0.845 119.451 118.700 -0.158 0.000 2.120 293 N HA -0.155 4.585 4.740 -0.000 0.000 0.188 293 N C 1.808 177.232 175.510 -0.143 0.000 1.024 293 N CA 0.884 53.861 53.050 -0.122 0.000 0.852 293 N CB -0.295 38.152 38.487 -0.068 0.000 1.003 293 N HN -0.003 nan 8.380 nan 0.000 0.424 294 R N 1.159 121.562 120.500 -0.160 0.000 2.091 294 R HA -0.008 4.331 4.340 -0.000 0.000 0.238 294 R C 1.992 178.183 176.300 -0.183 0.000 1.136 294 R CA 1.605 57.623 56.100 -0.137 0.000 0.959 294 R CB -0.743 29.489 30.300 -0.113 0.000 0.856 294 R HN 0.223 nan 8.270 nan 0.000 0.437 295 A N 0.246 122.829 122.820 -0.395 0.000 1.877 295 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 295 A C 2.282 179.732 177.584 -0.224 0.000 1.186 295 A CA 1.768 53.571 52.037 -0.391 0.000 0.620 295 A CB -0.633 17.951 19.000 -0.694 0.000 0.822 295 A HN 0.373 nan 8.150 nan 0.000 0.443 296 I N -0.276 120.159 120.570 -0.225 0.000 2.226 296 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 296 I C 2.335 178.377 176.117 -0.124 0.000 1.100 296 I CA 1.077 62.271 61.300 -0.177 0.000 1.374 296 I CB -0.245 37.688 38.000 -0.112 0.000 1.057 296 I HN 0.297 nan 8.210 nan 0.000 0.413 297 L N -0.797 120.380 121.223 -0.076 0.000 2.093 297 L HA -0.209 4.130 4.340 -0.000 0.000 0.208 297 L C 2.520 179.379 176.870 -0.018 0.000 1.085 297 L CA 1.236 56.054 54.840 -0.037 0.000 0.755 297 L CB -0.608 41.438 42.059 -0.020 0.000 0.904 297 L HN 0.196 nan 8.230 nan 0.000 0.435 298 F N 0.874 120.743 119.950 -0.136 0.000 2.102 298 F HA -0.226 4.301 4.527 -0.000 0.000 0.298 298 F C 2.235 177.948 175.800 -0.145 0.000 1.105 298 F CA 1.547 59.474 58.000 -0.121 0.000 1.239 298 F CB -0.109 38.816 39.000 -0.125 0.000 0.991 298 F HN -0.132 nan 8.300 nan 0.000 0.474 299 L N -0.912 120.257 121.223 -0.091 0.000 2.046 299 L HA -0.302 4.038 4.340 -0.000 0.000 0.208 299 L C 2.643 179.369 176.870 -0.240 0.000 1.077 299 L CA 1.337 55.984 54.840 -0.322 0.000 0.747 299 L CB -1.220 40.335 42.059 -0.840 0.000 0.896 299 L HN 0.275 nan 8.230 nan 0.000 0.432 300 C N -0.051 119.166 119.300 -0.139 0.000 2.413 300 C HA -0.162 4.298 4.460 -0.000 0.000 0.276 300 C C 2.796 177.770 174.990 -0.027 0.000 1.236 300 C CA 0.519 59.547 59.018 0.016 0.000 1.735 300 C CB -0.853 26.903 27.740 0.028 0.000 2.031 300 C HN 0.432 nan 8.230 nan 0.000 0.474 301 L N 0.251 121.412 121.223 -0.103 0.000 2.042 301 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 301 L C 2.699 179.486 176.870 -0.139 0.000 1.076 301 L CA 1.854 56.627 54.840 -0.111 0.000 0.749 301 L CB -1.308 40.632 42.059 -0.198 0.000 0.893 301 L HN 0.406 nan 8.230 nan 0.000 0.432 302 T N -0.720 113.678 114.554 -0.259 0.000 2.652 302 T HA -0.180 4.170 4.350 -0.000 0.000 0.267 302 T C 1.766 176.441 174.700 -0.041 0.000 1.039 302 T CA 1.364 63.339 62.100 -0.209 0.000 1.153 302 T CB -0.138 68.567 68.868 -0.270 0.000 0.863 302 T HN 0.374 nan 8.240 nan 0.000 0.428 303 E N 0.779 120.992 120.200 0.022 0.000 2.150 303 E HA 0.020 4.369 4.350 -0.000 0.000 0.193 303 E C 2.317 178.990 176.600 0.121 0.000 0.985 303 E CA 0.572 57.034 56.400 0.103 0.000 0.814 303 E CB -0.265 29.543 29.700 0.181 0.000 0.752 303 E HN 0.438 nan 8.360 nan 0.000 0.466 304 L N 1.016 122.294 121.223 0.092 0.000 2.201 304 L HA -0.163 4.177 4.340 -0.000 0.000 0.212 304 L C 2.653 179.637 176.870 0.189 0.000 1.105 304 L CA 0.951 55.863 54.840 0.121 0.000 0.775 304 L CB -0.238 41.876 42.059 0.092 0.000 0.913 304 L HN 0.082 nan 8.230 nan 0.000 0.440 305 K N -0.047 120.429 120.400 0.127 0.000 2.002 305 K HA -0.286 4.033 4.320 -0.000 0.000 0.209 305 K C 2.174 178.847 176.600 0.122 0.000 1.048 305 K CA 1.669 58.026 56.287 0.117 0.000 0.930 305 K CB 0.003 32.534 32.500 0.051 0.000 0.714 305 K HN 0.049 nan 8.250 nan 0.000 0.438 306 Q N 0.098 119.963 119.800 0.107 0.000 2.124 306 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 306 Q C 1.742 177.806 176.000 0.108 0.000 0.977 306 Q CA 1.671 57.528 55.803 0.089 0.000 0.850 306 Q CB -0.392 28.392 28.738 0.077 0.000 0.901 306 Q HN 0.436 nan 8.270 nan 0.000 0.429 307 F N -0.386 119.573 119.950 0.015 0.000 2.134 307 F HA -0.163 4.363 4.527 -0.000 0.000 0.299 307 F C 1.524 177.316 175.800 -0.013 0.000 1.097 307 F CA 1.297 59.294 58.000 -0.005 0.000 1.264 307 F CB -0.020 38.979 39.000 -0.001 0.000 1.001 307 F HN 0.088 nan 8.300 nan 0.000 0.479 308 L N -0.813 120.574 121.223 0.273 0.000 2.093 308 L HA -0.180 4.159 4.340 -0.000 0.000 0.208 308 L C 2.309 179.214 176.870 0.059 0.000 1.085 308 L CA 0.661 55.625 54.840 0.207 0.000 0.755 308 L CB -0.709 41.528 42.059 0.297 0.000 0.904 308 L HN 0.013 nan 8.230 nan 0.000 0.435 309 V N 0.152 120.094 119.914 0.046 0.000 2.343 309 V HA -0.270 3.850 4.120 -0.000 0.000 0.247 309 V C 2.202 178.273 176.094 -0.038 0.000 1.051 309 V CA 1.836 64.142 62.300 0.010 0.000 1.036 309 V CB -0.668 31.163 31.823 0.013 0.000 0.654 309 V HN 0.484 nan 8.190 nan 0.000 0.451 310 N N 0.153 118.795 118.700 -0.096 0.000 2.120 310 N HA -0.163 4.577 4.740 -0.000 0.000 0.188 310 N C 1.964 177.317 175.510 -0.261 0.000 1.024 310 N CA 1.448 54.406 53.050 -0.153 0.000 0.852 310 N CB -0.444 37.897 38.487 -0.243 0.000 1.003 310 N HN 0.429 nan 8.380 nan 0.000 0.424 311 R N 1.263 121.510 120.500 -0.422 0.000 2.096 311 R HA -0.046 4.294 4.340 -0.000 0.000 0.235 311 R C 2.067 178.128 176.300 -0.399 0.000 1.127 311 R CA 1.322 57.071 56.100 -0.584 0.000 0.968 311 R CB -0.010 29.718 30.300 -0.954 0.000 0.861 311 R HN 0.148 nan 8.270 nan 0.000 0.440 312 K N -0.670 119.613 120.400 -0.194 0.000 2.026 312 K HA -0.257 4.063 4.320 -0.000 0.000 0.208 312 K C 2.006 178.606 176.600 -0.001 0.000 1.048 312 K CA 2.034 58.301 56.287 -0.034 0.000 0.929 312 K CB -0.334 32.192 32.500 0.042 0.000 0.713 312 K HN 0.421 nan 8.250 nan 0.000 0.439 313 H N -0.761 118.229 119.070 -0.133 0.000 2.289 313 H HA -0.164 4.392 4.556 -0.000 0.000 0.296 313 H C 1.858 177.083 175.328 -0.171 0.000 1.091 313 H CA 1.361 57.327 56.048 -0.137 0.000 1.274 313 H CB -0.006 29.667 29.762 -0.148 0.000 1.364 313 H HN 0.398 nan 8.280 nan 0.000 0.490 314 A N 0.993 123.706 122.820 -0.179 0.000 1.933 314 A HA -0.132 4.187 4.320 -0.000 0.000 0.218 314 A C 1.559 179.057 177.584 -0.143 0.000 1.175 314 A CA 0.874 52.741 52.037 -0.284 0.000 0.628 314 A CB -0.390 18.445 19.000 -0.276 0.000 0.814 314 A HN 0.579 nan 8.150 nan 0.000 0.444 317 L N 0.000 121.215 121.223 -0.013 0.000 2.949 317 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 317 L CA 0.000 54.818 54.840 -0.037 0.000 0.813 317 L CB 0.000 41.917 42.059 -0.237 0.000 0.961 317 L HN 0.000 nan 8.230 nan 0.000 0.502