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 3d1n_1_M DATA FIRST_RESID 143 DATA SEQUENCE NXEEIREFAK NFKIRRLSLG LTQTQVGQAX TATEGPAYSQ SAISRFEKLD DATA SEQUENCE ITPKSAQKLK PVLEKWLNEA ELRNQEGQQN LXEFVGGEPS KKRKRRTSFT DATA SEQUENCE PQAIEALNAY FEKNPLPTGQ EITEXAKELN YDREVVRVWF SNRRQTLKNT 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 143 N HA 0.000 nan 4.740 nan 0.000 0.220 143 N C 0.000 175.515 175.510 0.009 0.000 1.280 143 N CA 0.000 53.054 53.050 0.007 0.000 0.885 143 N CB 0.000 38.492 38.487 0.009 0.000 1.341 146 E N 1.658 121.884 120.200 0.043 0.000 2.072 146 E HA -0.232 4.118 4.350 -0.000 0.000 0.218 146 E C 2.152 178.814 176.600 0.104 0.000 1.051 146 E CA 2.389 58.828 56.400 0.064 0.000 0.880 146 E CB -0.301 29.423 29.700 0.040 0.000 0.783 146 E HN 0.450 nan 8.360 nan 0.000 0.473 147 I N -0.819 119.801 120.570 0.084 0.000 2.179 147 I HA -0.229 3.941 4.170 -0.000 0.000 0.242 147 I C 2.778 178.964 176.117 0.116 0.000 1.088 147 I CA 1.594 62.971 61.300 0.128 0.000 1.357 147 I CB -0.854 37.180 38.000 0.057 0.000 1.051 147 I HN 0.050 nan 8.210 nan 0.000 0.409 148 R N 1.512 122.032 120.500 0.034 0.000 2.140 148 R HA -0.287 4.053 4.340 -0.000 0.000 0.250 148 R C 2.262 178.591 176.300 0.048 0.000 1.150 148 R CA 2.560 58.663 56.100 0.005 0.000 0.966 148 R CB -0.302 29.996 30.300 -0.002 0.000 0.869 148 R HN 0.526 nan 8.270 nan 0.000 0.445 149 E N -0.405 119.848 120.200 0.089 0.000 2.152 149 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 149 E C 1.578 178.275 176.600 0.160 0.000 0.983 149 E CA 1.145 57.606 56.400 0.103 0.000 0.818 149 E CB -0.352 29.409 29.700 0.102 0.000 0.758 149 E HN 0.459 nan 8.360 nan 0.000 0.467 150 F N 0.511 120.513 119.950 0.087 0.000 2.206 150 F HA 0.082 4.609 4.527 -0.000 0.000 0.298 150 F C 1.970 177.909 175.800 0.232 0.000 1.090 150 F CA 1.353 59.447 58.000 0.158 0.000 1.323 150 F CB -0.576 38.530 39.000 0.176 0.000 1.028 150 F HN 0.110 nan 8.300 nan 0.000 0.492 151 A N 0.603 123.503 122.820 0.133 0.000 1.883 151 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 151 A C 2.135 179.742 177.584 0.037 0.000 1.186 151 A CA 2.014 54.081 52.037 0.050 0.000 0.624 151 A CB -0.695 18.237 19.000 -0.114 0.000 0.822 151 A HN 0.330 nan 8.150 nan 0.000 0.444 152 K N 0.644 121.055 120.400 0.019 0.000 2.009 152 K HA -0.099 4.221 4.320 -0.000 0.000 0.210 152 K C 1.833 178.435 176.600 0.004 0.000 1.049 152 K CA 1.726 58.025 56.287 0.019 0.000 0.929 152 K CB -0.514 31.997 32.500 0.018 0.000 0.714 152 K HN 0.523 nan 8.250 nan 0.000 0.440 153 N N -0.013 118.672 118.700 -0.024 0.000 2.120 153 N HA -0.158 4.581 4.740 -0.000 0.000 0.188 153 N C 1.727 177.173 175.510 -0.107 0.000 1.024 153 N CA 0.992 54.010 53.050 -0.053 0.000 0.852 153 N CB -0.440 38.029 38.487 -0.030 0.000 1.003 153 N HN 0.139 nan 8.380 nan 0.000 0.424 154 F N 2.269 121.999 119.950 -0.367 0.000 2.091 154 F HA -0.222 4.305 4.527 -0.000 0.000 0.299 154 F C 2.408 178.138 175.800 -0.117 0.000 1.103 154 F CA 1.665 59.456 58.000 -0.347 0.000 1.228 154 F CB -0.048 38.646 39.000 -0.510 0.000 0.984 154 F HN -0.045 nan 8.300 nan 0.000 0.477 155 K N 0.446 120.905 120.400 0.099 0.000 2.097 155 K HA -0.137 4.183 4.320 -0.000 0.000 0.205 155 K C 2.100 178.669 176.600 -0.053 0.000 1.050 155 K CA 1.732 58.055 56.287 0.060 0.000 0.938 155 K CB -0.269 32.300 32.500 0.116 0.000 0.718 155 K HN 0.396 nan 8.250 nan 0.000 0.442 156 I N 0.782 121.320 120.570 -0.054 0.000 2.179 156 I HA -0.279 3.891 4.170 -0.000 0.000 0.242 156 I C 2.419 178.480 176.117 -0.093 0.000 1.088 156 I CA 1.306 62.573 61.300 -0.056 0.000 1.357 156 I CB -0.213 37.764 38.000 -0.039 0.000 1.051 156 I HN 0.139 nan 8.210 nan 0.000 0.409 157 R N 0.057 120.468 120.500 -0.148 0.000 2.096 157 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 157 R C 2.496 178.682 176.300 -0.190 0.000 1.127 157 R CA 0.946 56.948 56.100 -0.163 0.000 0.968 157 R CB -0.363 29.821 30.300 -0.193 0.000 0.861 157 R HN 0.274 nan 8.270 nan 0.000 0.440 158 R N 1.221 121.542 120.500 -0.298 0.000 2.082 158 R HA -0.124 4.216 4.340 -0.000 0.000 0.234 158 R C 2.230 178.474 176.300 -0.092 0.000 1.136 158 R CA 1.640 57.599 56.100 -0.233 0.000 0.935 158 R CB -0.504 29.614 30.300 -0.304 0.000 0.842 158 R HN 0.214 nan 8.270 nan 0.000 0.430 159 L N 0.371 121.552 121.223 -0.071 0.000 2.083 159 L HA -0.130 4.210 4.340 -0.000 0.000 0.209 159 L C 2.387 179.239 176.870 -0.029 0.000 1.083 159 L CA 1.261 56.082 54.840 -0.031 0.000 0.752 159 L CB -0.285 41.762 42.059 -0.019 0.000 0.899 159 L HN 0.115 nan 8.230 nan 0.000 0.433 160 S N -0.217 115.457 115.700 -0.043 0.000 2.507 160 S HA 0.007 4.477 4.470 -0.000 0.000 0.235 160 S C 1.671 176.254 174.600 -0.029 0.000 0.988 160 S CA 0.818 58.998 58.200 -0.034 0.000 0.944 160 S CB -0.113 63.063 63.200 -0.040 0.000 0.762 160 S HN 0.328 nan 8.310 nan 0.000 0.526 161 L N 0.381 121.587 121.223 -0.029 0.000 2.607 161 L HA 0.305 4.645 4.340 -0.000 0.000 0.228 161 L C 1.469 178.342 176.870 0.004 0.000 1.123 161 L CA 0.132 54.965 54.840 -0.013 0.000 0.890 161 L CB -0.253 41.801 42.059 -0.008 0.000 1.103 161 L HN 0.383 nan 8.230 nan 0.000 0.468 162 G N 1.087 109.887 108.800 0.000 0.000 2.198 162 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.257 162 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.257 162 G C 0.003 174.915 174.900 0.020 0.000 1.042 162 G CA -0.066 45.039 45.100 0.008 0.000 0.791 162 G HN 0.231 nan 8.290 nan 0.000 0.502 163 L N 1.321 122.559 121.223 0.025 0.000 2.295 163 L HA 0.548 4.888 4.340 -0.000 0.000 0.285 163 L C 1.332 178.219 176.870 0.028 0.000 1.035 163 L CA -0.433 54.432 54.840 0.042 0.000 0.806 163 L CB 1.517 43.627 42.059 0.084 0.000 1.214 163 L HN 0.369 nan 8.230 nan 0.000 0.426 164 T N -1.132 113.437 114.554 0.025 0.000 2.899 164 T HA 0.140 4.490 4.350 -0.000 0.000 0.295 164 T C 0.860 175.572 174.700 0.020 0.000 1.033 164 T CA -0.540 61.573 62.100 0.022 0.000 1.084 164 T CB 1.375 70.254 68.868 0.017 0.000 0.979 164 T HN 0.628 nan 8.240 nan 0.000 0.532 165 Q N 0.373 120.191 119.800 0.030 0.000 2.029 165 Q HA -0.202 4.138 4.340 -0.000 0.000 0.209 165 Q C 2.592 178.590 176.000 -0.004 0.000 0.999 165 Q CA 2.383 58.205 55.803 0.032 0.000 0.857 165 Q CB -0.842 27.924 28.738 0.048 0.000 0.926 165 Q HN 0.980 nan 8.270 nan 0.000 0.415 166 T N -0.296 114.258 114.554 -0.001 0.000 2.737 166 T HA -0.262 4.088 4.350 -0.000 0.000 0.269 166 T C 1.763 176.444 174.700 -0.033 0.000 1.040 166 T CA 1.873 63.965 62.100 -0.013 0.000 1.142 166 T CB -0.081 68.787 68.868 -0.001 0.000 0.861 166 T HN 0.311 nan 8.240 nan 0.000 0.456 167 Q N -0.167 119.618 119.800 -0.025 0.000 2.079 167 Q HA -0.033 4.307 4.340 -0.000 0.000 0.200 167 Q C 2.625 178.568 176.000 -0.096 0.000 0.974 167 Q CA 1.633 57.417 55.803 -0.031 0.000 0.840 167 Q CB -0.263 28.480 28.738 0.007 0.000 0.898 167 Q HN 0.452 nan 8.270 nan 0.000 0.430 168 V N 0.388 120.218 119.914 -0.140 0.000 2.295 168 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 168 V C 2.188 177.993 176.094 -0.482 0.000 1.049 168 V CA 2.087 64.154 62.300 -0.389 0.000 1.024 168 V CB -1.166 30.496 31.823 -0.269 0.000 0.648 168 V HN 0.542 nan 8.190 nan 0.000 0.447 169 G N -1.052 107.598 108.800 -0.250 0.000 2.453 169 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.215 169 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.215 169 G C 1.512 176.326 174.900 -0.144 0.000 1.201 169 G CA 0.906 45.903 45.100 -0.171 0.000 0.784 169 G HN 0.435 nan 8.290 nan 0.000 0.545 170 Q N 1.376 121.115 119.800 -0.103 0.000 2.118 170 Q HA -0.123 4.217 4.340 -0.000 0.000 0.211 170 Q C 1.749 177.688 176.000 -0.102 0.000 0.998 170 Q CA 1.553 57.313 55.803 -0.072 0.000 0.872 170 Q CB -0.807 27.902 28.738 -0.049 0.000 0.925 170 Q HN 0.401 nan 8.270 nan 0.000 0.414 174 A N 2.894 125.752 122.820 0.064 0.000 1.984 174 A HA 0.377 4.697 4.320 -0.000 0.000 0.214 174 A C 1.869 179.480 177.584 0.045 0.000 1.173 174 A CA 1.789 53.855 52.037 0.048 0.000 0.673 174 A CB -0.193 18.849 19.000 0.070 0.000 0.830 174 A HN 1.099 nan 8.150 nan 0.000 0.453 175 T N -2.484 112.098 114.554 0.046 0.000 3.550 175 T HA 0.248 4.598 4.350 -0.000 0.000 0.261 175 T C -0.067 174.648 174.700 0.025 0.000 0.990 175 T CA 0.356 62.476 62.100 0.034 0.000 1.142 175 T CB 0.109 68.997 68.868 0.035 0.000 1.173 175 T HN 0.496 nan 8.240 nan 0.000 0.405 176 E N 0.846 121.061 120.200 0.026 0.000 2.675 176 E HA 0.486 4.836 4.350 -0.000 0.000 0.388 176 E C -0.218 176.386 176.600 0.007 0.000 1.064 176 E CA -0.663 55.743 56.400 0.011 0.000 0.749 176 E CB 0.364 30.069 29.700 0.009 0.000 1.534 176 E HN 0.940 nan 8.360 nan 0.000 0.388 177 G N 2.229 111.030 108.800 0.001 0.000 3.367 177 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.686 177 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.686 177 G C -2.672 172.242 174.900 0.023 0.000 1.146 177 G CA -0.973 44.119 45.100 -0.014 0.000 0.913 177 G HN 0.291 nan 8.290 nan 0.000 0.554 178 P HA 0.708 nan 4.420 nan 0.000 0.278 178 P C 0.350 177.514 177.300 -0.226 0.000 1.266 178 P CA 0.051 63.053 63.100 -0.163 0.000 0.807 178 P CB 0.825 32.334 31.700 -0.319 0.000 1.094 179 A N 0.715 123.350 122.820 -0.308 0.000 2.322 179 A HA 0.504 4.824 4.320 -0.000 0.000 0.269 179 A C -1.173 176.072 177.584 -0.565 0.000 1.094 179 A CA -0.127 51.760 52.037 -0.251 0.000 0.807 179 A CB -0.136 18.770 19.000 -0.155 0.000 1.047 179 A HN 0.516 nan 8.150 nan 0.000 0.487 180 Y N 1.062 121.310 120.300 -0.087 0.000 2.349 180 Y HA 0.408 4.958 4.550 -0.000 0.000 0.324 180 Y C 0.704 176.544 175.900 -0.100 0.000 1.005 180 Y CA -0.269 57.765 58.100 -0.111 0.000 1.240 180 Y CB 1.845 40.205 38.460 -0.167 0.000 1.117 180 Y HN 0.793 nan 8.280 nan 0.000 0.463 181 S N 1.673 117.380 115.700 0.012 0.000 2.672 181 S HA 0.134 4.604 4.470 -0.000 0.000 0.276 181 S C 1.131 175.736 174.600 0.009 0.000 1.207 181 S CA -0.657 57.543 58.200 -0.000 0.000 1.002 181 S CB 1.801 64.991 63.200 -0.017 0.000 0.998 181 S HN 0.779 nan 8.310 nan 0.000 0.542 182 Q N 1.093 120.895 119.800 0.004 0.000 2.096 182 Q HA -0.142 4.198 4.340 -0.000 0.000 0.204 182 Q C 1.977 177.991 176.000 0.023 0.000 0.982 182 Q CA 2.275 58.085 55.803 0.011 0.000 0.850 182 Q CB -0.842 27.903 28.738 0.010 0.000 0.901 182 Q HN 0.798 nan 8.270 nan 0.000 0.422 183 S N -0.168 115.543 115.700 0.018 0.000 2.383 183 S HA -0.145 4.325 4.470 -0.000 0.000 0.229 183 S C 1.861 176.482 174.600 0.034 0.000 1.030 183 S CA 1.209 59.422 58.200 0.023 0.000 1.002 183 S CB -0.272 62.936 63.200 0.012 0.000 0.829 183 S HN 0.567 nan 8.310 nan 0.000 0.467 184 A N 1.970 124.809 122.820 0.031 0.000 1.858 184 A HA -0.035 4.285 4.320 -0.000 0.000 0.216 184 A C 1.993 179.626 177.584 0.081 0.000 1.190 184 A CA 1.427 53.492 52.037 0.047 0.000 0.617 184 A CB -0.692 18.327 19.000 0.031 0.000 0.827 184 A HN 0.527 nan 8.150 nan 0.000 0.443 185 I N 0.018 120.621 120.570 0.055 0.000 2.208 185 I HA -0.201 3.969 4.170 -0.000 0.000 0.245 185 I C 2.721 178.917 176.117 0.131 0.000 1.097 185 I CA 1.906 63.245 61.300 0.064 0.000 1.363 185 I CB -1.615 36.416 38.000 0.053 0.000 1.051 185 I HN 0.413 nan 8.210 nan 0.000 0.413 186 S N 0.865 116.623 115.700 0.097 0.000 2.351 186 S HA -0.202 4.268 4.470 -0.000 0.000 0.220 186 S C 2.217 176.871 174.600 0.090 0.000 1.035 186 S CA 1.445 59.699 58.200 0.089 0.000 1.031 186 S CB -0.141 63.094 63.200 0.058 0.000 0.928 186 S HN 0.365 nan 8.310 nan 0.000 0.433 187 R N -0.935 119.614 120.500 0.083 0.000 2.120 187 R HA -0.069 4.271 4.340 -0.000 0.000 0.234 187 R C 2.122 178.471 176.300 0.083 0.000 1.123 187 R CA 1.644 57.784 56.100 0.067 0.000 0.975 187 R CB -0.486 29.848 30.300 0.055 0.000 0.866 187 R HN 0.550 nan 8.270 nan 0.000 0.446 188 F N 1.913 121.853 119.950 -0.016 0.000 2.039 188 F HA -0.160 4.367 4.527 -0.000 0.000 0.294 188 F C 2.080 177.867 175.800 -0.021 0.000 1.130 188 F CA 1.557 59.539 58.000 -0.030 0.000 1.189 188 F CB -0.134 38.818 39.000 -0.080 0.000 0.983 188 F HN -0.077 nan 8.300 nan 0.000 0.471 189 E N 0.035 120.373 120.200 0.230 0.000 2.114 189 E HA -0.245 4.105 4.350 -0.000 0.000 0.199 189 E C 1.683 178.282 176.600 -0.002 0.000 1.008 189 E CA 1.411 57.896 56.400 0.141 0.000 0.810 189 E CB -0.192 29.634 29.700 0.210 0.000 0.739 189 E HN 0.342 nan 8.360 nan 0.000 0.456 190 K N 0.097 120.498 120.400 0.001 0.000 2.458 190 K HA 0.083 4.403 4.320 -0.000 0.000 0.194 190 K C 0.669 177.231 176.600 -0.064 0.000 1.024 190 K CA 0.028 56.303 56.287 -0.019 0.000 1.108 190 K CB 0.358 32.862 32.500 0.006 0.000 0.846 190 K HN 0.179 nan 8.250 nan 0.000 0.518 191 L N 1.069 122.208 121.223 -0.139 0.000 4.429 191 L HA -0.242 4.098 4.340 -0.000 0.000 0.422 191 L C 0.137 176.944 176.870 -0.106 0.000 1.149 191 L CA 0.441 55.171 54.840 -0.184 0.000 0.972 191 L CB -1.080 40.888 42.059 -0.151 0.000 2.059 191 L HN 0.181 nan 8.230 nan 0.000 0.870 192 D N 1.403 121.766 120.400 -0.062 0.000 2.982 192 D HA 0.324 4.964 4.640 -0.000 0.000 0.238 192 D C 0.399 176.687 176.300 -0.021 0.000 1.168 192 D CA 0.176 54.158 54.000 -0.030 0.000 0.947 192 D CB -0.166 40.628 40.800 -0.009 0.000 1.147 192 D HN 0.518 nan 8.370 nan 0.000 0.450 193 I N -4.157 116.390 120.570 -0.039 0.000 3.279 193 I HA 0.483 4.653 4.170 -0.000 0.000 0.315 193 I C -0.222 175.884 176.117 -0.018 0.000 1.187 193 I CA -0.992 60.301 61.300 -0.012 0.000 0.953 193 I CB 1.749 39.766 38.000 0.028 0.000 1.279 193 I HN -0.360 nan 8.210 nan 0.000 0.465 194 T N 3.494 118.048 114.554 0.001 0.000 2.930 194 T HA 0.199 4.549 4.350 -0.000 0.000 0.306 194 T C -1.818 172.882 174.700 0.001 0.000 1.045 194 T CA -0.495 61.605 62.100 -0.000 0.000 1.134 194 T CB 1.068 69.940 68.868 0.007 0.000 0.961 194 T HN 0.533 nan 8.240 nan 0.000 0.545 195 P HA -0.089 nan 4.420 nan 0.000 0.215 195 P C 1.687 178.995 177.300 0.013 0.000 1.153 195 P CA 1.446 64.544 63.100 -0.003 0.000 0.853 195 P CB 0.101 31.798 31.700 -0.005 0.000 0.788 196 K N 0.148 120.556 120.400 0.012 0.000 2.009 196 K HA -0.172 4.148 4.320 -0.000 0.000 0.210 196 K C 2.245 178.862 176.600 0.029 0.000 1.049 196 K CA 2.472 58.769 56.287 0.016 0.000 0.929 196 K CB -2.040 30.467 32.500 0.011 0.000 0.714 196 K HN 0.393 nan 8.250 nan 0.000 0.440 197 S N 0.440 116.161 115.700 0.035 0.000 2.428 197 S HA 0.176 4.646 4.470 -0.000 0.000 0.230 197 S C 2.487 177.149 174.600 0.104 0.000 1.014 197 S CA 0.878 59.111 58.200 0.054 0.000 0.957 197 S CB -0.225 63.002 63.200 0.046 0.000 0.784 197 S HN 0.752 nan 8.310 nan 0.000 0.499 198 A N 1.868 124.752 122.820 0.107 0.000 1.898 198 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 198 A C 2.296 179.984 177.584 0.172 0.000 1.181 198 A CA 1.342 53.492 52.037 0.187 0.000 0.620 198 A CB -0.731 18.296 19.000 0.045 0.000 0.819 198 A HN 0.537 nan 8.150 nan 0.000 0.442 199 Q N -0.772 119.076 119.800 0.080 0.000 2.170 199 Q HA -0.147 4.193 4.340 -0.000 0.000 0.203 199 Q C 2.420 178.441 176.000 0.035 0.000 0.976 199 Q CA 1.974 57.803 55.803 0.043 0.000 0.858 199 Q CB -0.284 28.466 28.738 0.020 0.000 0.907 199 Q HN 0.707 nan 8.270 nan 0.000 0.433 200 K N 0.546 120.974 120.400 0.046 0.000 2.296 200 K HA -0.006 4.314 4.320 -0.000 0.000 0.200 200 K C 1.557 178.180 176.600 0.037 0.000 1.048 200 K CA 0.636 56.944 56.287 0.035 0.000 0.966 200 K CB -0.325 32.194 32.500 0.033 0.000 0.754 200 K HN 0.184 nan 8.250 nan 0.000 0.466 201 L N -0.525 120.733 121.223 0.059 0.000 2.145 201 L HA -0.039 4.301 4.340 -0.000 0.000 0.201 201 L C 2.747 179.554 176.870 -0.105 0.000 1.075 201 L CA 0.575 55.414 54.840 -0.002 0.000 0.773 201 L CB -0.027 42.038 42.059 0.010 0.000 0.936 201 L HN 0.299 nan 8.230 nan 0.000 0.451 202 K N 0.703 121.085 120.400 -0.030 0.000 2.071 202 K HA -0.247 4.073 4.320 -0.000 0.000 0.217 202 K C -0.483 175.937 176.600 -0.301 0.000 1.054 202 K CA 2.399 58.566 56.287 -0.202 0.000 0.937 202 K CB -1.306 31.085 32.500 -0.181 0.000 0.719 202 K HN 0.219 nan 8.250 nan 0.000 0.454 203 P HA -0.099 nan 4.420 nan 0.000 0.217 203 P C 1.636 178.906 177.300 -0.049 0.000 1.151 203 P CA 0.779 63.813 63.100 -0.109 0.000 0.828 203 P CB -0.032 31.635 31.700 -0.056 0.000 0.788 204 V N -0.561 119.325 119.914 -0.046 0.000 2.379 204 V HA -0.176 3.944 4.120 -0.000 0.000 0.245 204 V C 2.083 178.176 176.094 -0.002 0.000 1.044 204 V CA 1.497 63.781 62.300 -0.026 0.000 1.036 204 V CB -1.106 30.685 31.823 -0.053 0.000 0.664 204 V HN -0.058 nan 8.190 nan 0.000 0.453 205 L N 0.149 121.335 121.223 -0.062 0.000 1.989 205 L HA -0.215 4.125 4.340 -0.000 0.000 0.211 205 L C 2.672 179.789 176.870 0.411 0.000 1.071 205 L CA 2.473 57.371 54.840 0.097 0.000 0.749 205 L CB -0.895 41.059 42.059 -0.174 0.000 0.890 205 L HN 0.471 nan 8.230 nan 0.000 0.431 206 E N 0.804 121.192 120.200 0.312 0.000 2.086 206 E HA -0.336 4.014 4.350 -0.000 0.000 0.200 206 E C 2.388 179.135 176.600 0.244 0.000 1.012 206 E CA 2.446 59.036 56.400 0.317 0.000 0.812 206 E CB 0.015 29.702 29.700 -0.022 0.000 0.743 206 E HN 0.420 nan 8.360 nan 0.000 0.453 207 K N 0.263 120.764 120.400 0.169 0.000 2.057 207 K HA -0.198 4.122 4.320 -0.000 0.000 0.207 207 K C 1.493 178.214 176.600 0.201 0.000 1.049 207 K CA 1.570 57.943 56.287 0.144 0.000 0.931 207 K CB -1.572 30.994 32.500 0.111 0.000 0.714 207 K HN 0.547 nan 8.250 nan 0.000 0.440 208 W N 0.230 121.602 121.300 0.121 0.000 2.388 208 W HA -0.056 4.604 4.660 -0.000 0.000 0.294 208 W C 1.731 178.389 176.519 0.231 0.000 1.212 208 W CA 1.157 58.614 57.345 0.186 0.000 1.271 208 W CB -0.128 29.394 29.460 0.103 0.000 1.126 208 W HN 0.242 nan 8.180 nan 0.000 0.535 209 L N 1.719 123.183 121.223 0.401 0.000 2.017 209 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 209 L C 1.931 178.781 176.870 -0.034 0.000 1.073 209 L CA 2.081 57.030 54.840 0.182 0.000 0.745 209 L CB -1.501 40.735 42.059 0.295 0.000 0.894 209 L HN -0.029 nan 8.230 nan 0.000 0.432 210 N N -0.225 118.484 118.700 0.015 0.000 2.069 210 N HA -0.207 4.533 4.740 -0.000 0.000 0.191 210 N C 1.837 177.242 175.510 -0.174 0.000 1.031 210 N CA 1.354 54.375 53.050 -0.050 0.000 0.852 210 N CB -0.343 38.138 38.487 -0.009 0.000 1.018 210 N HN 0.415 nan 8.380 nan 0.000 0.423 211 E N 0.745 120.789 120.200 -0.260 0.000 2.077 211 E HA -0.084 4.266 4.350 -0.000 0.000 0.193 211 E C 1.769 177.952 176.600 -0.695 0.000 0.989 211 E CA 0.970 57.071 56.400 -0.498 0.000 0.800 211 E CB -0.076 29.281 29.700 -0.572 0.000 0.746 211 E HN 0.319 nan 8.360 nan 0.000 0.452 212 A N 1.090 123.568 122.820 -0.569 0.000 1.877 212 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 212 A C 2.004 179.436 177.584 -0.253 0.000 1.186 212 A CA 1.707 53.517 52.037 -0.379 0.000 0.620 212 A CB -0.493 18.177 19.000 -0.550 0.000 0.822 212 A HN 0.234 nan 8.150 nan 0.000 0.443 213 E N -0.201 119.872 120.200 -0.211 0.000 2.110 213 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 213 E C 1.952 178.467 176.600 -0.142 0.000 0.988 213 E CA 0.847 57.165 56.400 -0.137 0.000 0.804 213 E CB -0.235 29.407 29.700 -0.098 0.000 0.745 213 E HN 0.592 nan 8.360 nan 0.000 0.458 214 L N 0.382 121.492 121.223 -0.189 0.000 1.989 214 L HA -0.245 4.095 4.340 -0.000 0.000 0.211 214 L C 2.587 179.348 176.870 -0.181 0.000 1.071 214 L CA 1.255 55.986 54.840 -0.180 0.000 0.749 214 L CB -0.303 41.623 42.059 -0.221 0.000 0.890 214 L HN 0.074 nan 8.230 nan 0.000 0.431 215 R N 0.337 120.684 120.500 -0.254 0.000 2.094 215 R HA -0.231 4.109 4.340 -0.000 0.000 0.239 215 R C 2.022 178.264 176.300 -0.098 0.000 1.137 215 R CA 2.141 58.126 56.100 -0.192 0.000 0.943 215 R CB -0.855 29.314 30.300 -0.217 0.000 0.850 215 R HN 0.338 nan 8.270 nan 0.000 0.433 216 N N 0.022 118.673 118.700 -0.083 0.000 2.149 216 N HA -0.201 4.539 4.740 -0.000 0.000 0.188 216 N C 1.622 177.102 175.510 -0.049 0.000 1.019 216 N CA 1.500 54.522 53.050 -0.047 0.000 0.857 216 N CB -0.093 38.369 38.487 -0.041 0.000 0.997 216 N HN 0.335 nan 8.380 nan 0.000 0.426 217 Q N 0.133 119.895 119.800 -0.065 0.000 2.226 217 Q HA -0.161 4.179 4.340 -0.000 0.000 0.204 217 Q C 1.151 177.121 176.000 -0.050 0.000 0.975 217 Q CA 1.247 57.018 55.803 -0.055 0.000 0.866 217 Q CB -0.019 28.682 28.738 -0.061 0.000 0.915 217 Q HN 0.587 nan 8.270 nan 0.000 0.440 218 E N -0.638 119.527 120.200 -0.058 0.000 2.158 218 E HA 0.098 4.448 4.350 -0.000 0.000 0.191 218 E C 0.522 177.102 176.600 -0.034 0.000 0.982 218 E CA 0.580 56.951 56.400 -0.048 0.000 0.823 218 E CB 0.381 30.046 29.700 -0.058 0.000 0.766 218 E HN 0.393 nan 8.360 nan 0.000 0.468 219 G N -0.229 108.553 108.800 -0.030 0.000 2.376 219 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.302 219 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.302 219 G C -0.379 174.515 174.900 -0.010 0.000 1.586 219 G CA -0.670 44.419 45.100 -0.018 0.000 0.907 219 G HN -0.176 nan 8.290 nan 0.000 0.655 220 Q N -0.237 119.561 119.800 -0.003 0.000 2.084 220 Q HA -0.104 4.236 4.340 -0.000 0.000 0.202 220 Q C 2.441 178.450 176.000 0.015 0.000 0.978 220 Q CA 2.122 57.928 55.803 0.005 0.000 0.844 220 Q CB -0.003 28.738 28.738 0.005 0.000 0.898 220 Q HN 0.771 nan 8.270 nan 0.000 0.426 221 Q N -0.285 119.522 119.800 0.013 0.000 2.245 221 Q HA -0.086 4.254 4.340 -0.000 0.000 0.201 221 Q C 1.692 177.709 176.000 0.027 0.000 0.955 221 Q CA 0.927 56.742 55.803 0.020 0.000 0.870 221 Q CB -0.020 28.727 28.738 0.015 0.000 0.945 221 Q HN 0.394 nan 8.270 nan 0.000 0.461 222 N N 0.924 119.634 118.700 0.016 0.000 2.036 222 N HA -0.139 4.601 4.740 -0.000 0.000 0.195 222 N C 0.976 176.513 175.510 0.046 0.000 1.037 222 N CA 0.698 53.756 53.050 0.014 0.000 0.855 222 N CB -0.394 38.082 38.487 -0.017 0.000 1.033 222 N HN 0.133 nan 8.380 nan 0.000 0.423 226 F N 2.065 122.018 119.950 0.006 0.000 2.065 226 F HA -0.161 4.366 4.527 -0.000 0.000 0.298 226 F C 1.879 177.733 175.800 0.090 0.000 1.112 226 F CA 2.050 60.054 58.000 0.008 0.000 1.212 226 F CB -0.690 38.266 39.000 -0.075 0.000 0.975 226 F HN -0.008 nan 8.300 nan 0.000 0.476 227 V N 0.295 120.179 119.914 -0.050 0.000 2.343 227 V HA -0.039 4.081 4.120 -0.000 0.000 0.247 227 V C 1.992 178.072 176.094 -0.024 0.000 1.051 227 V CA 1.222 63.480 62.300 -0.069 0.000 1.036 227 V CB -1.646 30.202 31.823 0.041 0.000 0.654 227 V HN 0.799 nan 8.190 nan 0.000 0.451 228 G N -0.282 108.529 108.800 0.018 0.000 2.564 228 G HA2 0.077 4.037 3.960 -0.000 0.000 0.273 228 G HA3 0.077 4.037 3.960 -0.000 0.000 0.273 228 G C 0.817 175.725 174.900 0.013 0.000 1.242 228 G CA -0.035 45.079 45.100 0.023 0.000 0.951 228 G HN 1.957 nan 8.290 nan 0.000 0.564 229 G N -1.746 107.061 108.800 0.011 0.000 2.291 229 G HA2 0.451 4.411 3.960 -0.000 0.000 0.271 229 G HA3 0.451 4.411 3.960 -0.000 0.000 0.271 229 G C 1.107 176.013 174.900 0.010 0.000 1.099 229 G CA 1.429 46.533 45.100 0.007 0.000 0.919 229 G HN 3.016 nan 8.290 nan 0.000 0.496 230 E N -2.102 118.106 120.200 0.013 0.000 2.199 230 E HA -0.094 4.256 4.350 -0.000 0.000 0.208 230 E C -0.627 175.980 176.600 0.013 0.000 1.310 230 E CA 1.536 57.944 56.400 0.013 0.000 0.709 230 E CB -2.347 27.359 29.700 0.011 0.000 1.127 230 E HN 1.243 nan 8.360 nan 0.000 0.354 231 P HA 0.593 nan 4.420 nan 0.000 0.269 231 P C -0.285 177.024 177.300 0.014 0.000 1.215 231 P CA 0.593 63.703 63.100 0.015 0.000 0.780 231 P CB 1.343 33.055 31.700 0.019 0.000 0.898 232 S N -2.044 113.664 115.700 0.013 0.000 2.400 232 S HA 0.503 4.973 4.470 -0.000 0.000 0.329 232 S C -0.339 174.268 174.600 0.012 0.000 0.795 232 S CA -1.019 57.189 58.200 0.013 0.000 0.823 232 S CB -0.998 62.211 63.200 0.015 0.000 1.155 232 S HN 0.602 nan 8.310 nan 0.000 0.473 233 K N 1.322 121.729 120.400 0.012 0.000 2.136 233 K HA 0.807 5.127 4.320 -0.000 0.000 0.237 233 K C 0.590 177.196 176.600 0.010 0.000 1.048 233 K CA 0.168 56.462 56.287 0.011 0.000 0.880 233 K CB -0.458 32.048 32.500 0.011 0.000 1.105 233 K HN 1.769 nan 8.250 nan 0.000 0.507 234 K N 1.436 121.841 120.400 0.009 0.000 2.168 234 K HA 0.375 4.695 4.320 -0.000 0.000 0.258 234 K C 0.642 177.247 176.600 0.009 0.000 1.010 234 K CA 0.222 56.514 56.287 0.008 0.000 0.929 234 K CB 0.012 32.516 32.500 0.006 0.000 0.998 234 K HN 0.957 nan 8.250 nan 0.000 0.479 235 R N 0.707 121.212 120.500 0.009 0.000 2.694 235 R HA 0.148 4.488 4.340 -0.000 0.000 0.268 235 R C -0.494 175.811 176.300 0.009 0.000 1.061 235 R CA -0.445 55.661 56.100 0.011 0.000 1.133 235 R CB 0.316 30.622 30.300 0.010 0.000 1.020 235 R HN 0.561 nan 8.270 nan 0.000 0.475 236 K N 2.244 122.652 120.400 0.012 0.000 2.382 236 K HA 0.044 4.364 4.320 -0.000 0.000 0.275 236 K C 0.063 176.666 176.600 0.005 0.000 1.009 236 K CA -0.063 56.231 56.287 0.011 0.000 0.970 236 K CB 0.534 33.045 32.500 0.018 0.000 0.934 236 K HN 0.449 nan 8.250 nan 0.000 0.479 237 R N 2.513 123.012 120.500 -0.002 0.000 2.538 237 R HA -0.050 4.289 4.340 -0.000 0.000 0.282 237 R C 0.227 176.517 176.300 -0.016 0.000 1.009 237 R CA 0.086 56.180 56.100 -0.009 0.000 1.063 237 R CB 0.179 30.470 30.300 -0.016 0.000 0.945 237 R HN 0.448 nan 8.270 nan 0.000 0.414 238 R N 1.641 122.132 120.500 -0.015 0.000 2.474 238 R HA -0.117 4.223 4.340 -0.000 0.000 0.290 238 R C 0.322 176.583 176.300 -0.065 0.000 0.918 238 R CA 0.810 56.896 56.100 -0.024 0.000 1.130 238 R CB 0.227 30.518 30.300 -0.015 0.000 0.881 238 R HN 0.690 nan 8.270 nan 0.000 0.416 239 T N 0.492 114.970 114.554 -0.126 0.000 2.874 239 T HA 0.299 4.649 4.350 -0.000 0.000 0.281 239 T C -0.027 174.467 174.700 -0.343 0.000 0.994 239 T CA -0.695 61.259 62.100 -0.243 0.000 1.015 239 T CB 1.557 70.200 68.868 -0.374 0.000 1.028 239 T HN 0.371 nan 8.240 nan 0.000 0.523 240 S N 1.524 117.045 115.700 -0.299 0.000 2.594 240 S HA 0.544 5.014 4.470 -0.000 0.000 0.322 240 S C -1.023 173.486 174.600 -0.152 0.000 1.085 240 S CA -0.780 57.314 58.200 -0.176 0.000 1.116 240 S CB -0.452 62.718 63.200 -0.051 0.000 0.979 240 S HN 0.547 nan 8.310 nan 0.000 0.465 241 F N 2.834 122.831 119.950 0.078 0.000 2.396 241 F HA 0.294 4.821 4.527 -0.000 0.000 0.343 241 F C 1.667 177.508 175.800 0.070 0.000 1.104 241 F CA -0.604 57.418 58.000 0.038 0.000 1.161 241 F CB 0.926 39.845 39.000 -0.136 0.000 1.146 241 F HN 0.441 nan 8.300 nan 0.000 0.522 242 T N 0.312 115.046 114.554 0.299 0.000 2.802 242 T HA 0.117 4.467 4.350 -0.000 0.000 0.305 242 T C -1.949 172.827 174.700 0.126 0.000 1.053 242 T CA -1.352 60.852 62.100 0.173 0.000 1.058 242 T CB 1.058 70.015 68.868 0.149 0.000 0.988 242 T HN 0.316 nan 8.240 nan 0.000 0.539 243 P HA -0.031 nan 4.420 nan 0.000 0.219 243 P C 1.545 178.853 177.300 0.013 0.000 1.150 243 P CA 0.892 64.017 63.100 0.041 0.000 0.814 243 P CB 0.017 31.737 31.700 0.033 0.000 0.787 244 Q N -0.103 119.712 119.800 0.025 0.000 2.050 244 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 244 Q C 2.307 178.294 176.000 -0.021 0.000 0.980 244 Q CA 2.058 57.865 55.803 0.006 0.000 0.840 244 Q CB -1.490 27.264 28.738 0.027 0.000 0.898 244 Q HN 0.160 nan 8.270 nan 0.000 0.424 245 A N 0.376 123.201 122.820 0.009 0.000 1.933 245 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 245 A C 2.108 179.532 177.584 -0.267 0.000 1.175 245 A CA 1.178 53.179 52.037 -0.060 0.000 0.628 245 A CB -0.659 18.378 19.000 0.061 0.000 0.814 245 A HN 0.418 nan 8.150 nan 0.000 0.444 246 I N -0.799 119.643 120.570 -0.214 0.000 2.439 246 I HA -0.186 3.984 4.170 -0.000 0.000 0.251 246 I C 2.364 178.361 176.117 -0.200 0.000 1.139 246 I CA 1.666 62.798 61.300 -0.279 0.000 1.438 246 I CB -0.060 37.891 38.000 -0.082 0.000 1.085 246 I HN 0.565 nan 8.210 nan 0.000 0.427 247 E N 1.097 121.220 120.200 -0.128 0.000 2.031 247 E HA -0.252 4.098 4.350 -0.000 0.000 0.193 247 E C 2.143 178.646 176.600 -0.161 0.000 0.994 247 E CA 1.773 58.111 56.400 -0.103 0.000 0.800 247 E CB -0.213 29.445 29.700 -0.070 0.000 0.752 247 E HN 0.494 nan 8.360 nan 0.000 0.447 248 A N 0.725 123.428 122.820 -0.195 0.000 1.883 248 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 248 A C 2.319 179.702 177.584 -0.336 0.000 1.186 248 A CA 1.677 53.547 52.037 -0.278 0.000 0.624 248 A CB -0.903 17.998 19.000 -0.164 0.000 0.822 248 A HN 0.366 nan 8.150 nan 0.000 0.444 249 L N -0.323 120.668 121.223 -0.387 0.000 2.046 249 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 249 L C 2.152 178.847 176.870 -0.292 0.000 1.077 249 L CA 1.261 55.739 54.840 -0.604 0.000 0.747 249 L CB -0.596 40.353 42.059 -1.850 0.000 0.896 249 L HN 0.390 nan 8.230 nan 0.000 0.432 250 N N -0.029 118.575 118.700 -0.160 0.000 2.453 250 N HA -0.104 4.636 4.740 -0.000 0.000 0.183 250 N C 1.660 177.243 175.510 0.122 0.000 1.041 250 N CA 1.109 54.225 53.050 0.109 0.000 0.900 250 N CB -0.030 38.499 38.487 0.071 0.000 0.961 250 N HN 0.344 nan 8.380 nan 0.000 0.443 251 A N 0.914 123.711 122.820 -0.039 0.000 1.821 251 A HA -0.134 4.186 4.320 -0.000 0.000 0.215 251 A C 1.757 179.359 177.584 0.031 0.000 1.214 251 A CA 1.096 53.076 52.037 -0.096 0.000 0.608 251 A CB -1.275 17.527 19.000 -0.330 0.000 0.862 251 A HN 0.298 nan 8.150 nan 0.000 0.448 252 Y N -1.505 118.886 120.300 0.152 0.000 2.241 252 Y HA -0.238 4.312 4.550 -0.000 0.000 0.286 252 Y C 2.195 178.289 175.900 0.324 0.000 1.166 252 Y CA 1.403 59.630 58.100 0.211 0.000 1.203 252 Y CB -0.751 37.869 38.460 0.266 0.000 0.977 252 Y HN 0.397 nan 8.280 nan 0.000 0.529 253 F N 1.405 121.636 119.950 0.468 0.000 2.102 253 F HA -0.202 4.325 4.527 -0.000 0.000 0.298 253 F C 2.224 178.188 175.800 0.275 0.000 1.105 253 F CA 1.658 59.956 58.000 0.497 0.000 1.239 253 F CB -0.177 39.061 39.000 0.397 0.000 0.991 253 F HN -0.053 nan 8.300 nan 0.000 0.474 254 E N 0.564 120.938 120.200 0.290 0.000 2.204 254 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 254 E C 2.033 178.651 176.600 0.029 0.000 0.989 254 E CA 0.933 57.405 56.400 0.120 0.000 0.824 254 E CB -0.171 29.616 29.700 0.145 0.000 0.756 254 E HN 0.554 nan 8.360 nan 0.000 0.477 255 K N 0.431 120.871 120.400 0.067 0.000 1.991 255 K HA -0.037 4.283 4.320 -0.000 0.000 0.208 255 K C 1.136 177.732 176.600 -0.007 0.000 1.038 255 K CA 0.615 56.926 56.287 0.039 0.000 0.943 255 K CB -0.017 32.530 32.500 0.080 0.000 0.736 255 K HN -0.096 nan 8.250 nan 0.000 0.440 256 N N 0.776 119.482 118.700 0.010 0.000 2.626 256 N HA 0.174 4.914 4.740 -0.000 0.000 0.249 256 N C -2.544 172.887 175.510 -0.133 0.000 1.021 256 N CA -2.246 50.764 53.050 -0.065 0.000 0.886 256 N CB 1.567 40.022 38.487 -0.054 0.000 1.149 256 N HN -0.199 nan 8.380 nan 0.000 0.517 257 P HA 0.086 nan 4.420 nan 0.000 0.233 257 P C 0.070 177.287 177.300 -0.139 0.000 1.167 257 P CA 0.810 63.602 63.100 -0.512 0.000 0.770 257 P CB 0.419 31.768 31.700 -0.585 0.000 0.837 258 L N -1.014 120.122 121.223 -0.144 0.000 2.913 258 L HA 0.375 4.715 4.340 -0.000 0.000 0.283 258 L C -2.424 174.345 176.870 -0.168 0.000 1.336 258 L CA -1.734 53.041 54.840 -0.109 0.000 0.815 258 L CB 0.759 42.779 42.059 -0.066 0.000 1.188 258 L HN -0.185 nan 8.230 nan 0.000 0.551 259 P HA 0.081 nan 4.420 nan 0.000 0.269 259 P C 0.138 177.317 177.300 -0.203 0.000 1.217 259 P CA 0.046 62.959 63.100 -0.312 0.000 0.783 259 P CB 0.431 31.789 31.700 -0.570 0.000 0.898 260 T N -2.528 111.934 114.554 -0.152 0.000 2.862 260 T HA 0.371 4.721 4.350 -0.000 0.000 0.276 260 T C 1.677 176.322 174.700 -0.091 0.000 0.974 260 T CA -0.121 61.920 62.100 -0.098 0.000 0.966 260 T CB 0.629 69.453 68.868 -0.074 0.000 1.072 260 T HN 0.410 nan 8.240 nan 0.000 0.538 261 G N -0.166 108.601 108.800 -0.056 0.000 2.469 261 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.220 261 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.220 261 G C 1.798 176.671 174.900 -0.045 0.000 1.136 261 G CA 1.503 46.580 45.100 -0.039 0.000 0.759 261 G HN 1.087 nan 8.290 nan 0.000 0.562 262 Q N 1.208 120.978 119.800 -0.050 0.000 1.990 262 Q HA -0.095 4.245 4.340 -0.000 0.000 0.200 262 Q C 2.387 178.345 176.000 -0.070 0.000 0.980 262 Q CA 2.019 57.793 55.803 -0.048 0.000 0.832 262 Q CB -0.935 27.778 28.738 -0.042 0.000 0.897 262 Q HN 0.835 nan 8.270 nan 0.000 0.427 263 E N -0.198 119.942 120.200 -0.099 0.000 2.150 263 E HA -0.075 4.275 4.350 -0.000 0.000 0.193 263 E C 2.068 178.561 176.600 -0.179 0.000 0.985 263 E CA 1.115 57.431 56.400 -0.140 0.000 0.814 263 E CB -0.372 29.229 29.700 -0.164 0.000 0.752 263 E HN 0.630 nan 8.360 nan 0.000 0.466 264 I N 1.956 122.431 120.570 -0.158 0.000 2.179 264 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 264 I C 2.367 178.453 176.117 -0.053 0.000 1.088 264 I CA 1.695 62.927 61.300 -0.112 0.000 1.357 264 I CB -0.347 37.616 38.000 -0.062 0.000 1.051 264 I HN 0.111 nan 8.210 nan 0.000 0.409 265 T N -0.175 114.355 114.554 -0.040 0.000 2.720 265 T HA -0.132 4.218 4.350 -0.000 0.000 0.268 265 T C 1.096 175.779 174.700 -0.028 0.000 1.037 265 T CA 0.791 62.881 62.100 -0.017 0.000 1.144 265 T CB -0.212 68.647 68.868 -0.015 0.000 0.864 265 T HN 0.200 nan 8.240 nan 0.000 0.444 269 K N 1.217 121.644 120.400 0.045 0.000 2.167 269 K HA -0.083 4.237 4.320 -0.000 0.000 0.203 269 K C 1.617 178.245 176.600 0.048 0.000 1.052 269 K CA 1.669 57.980 56.287 0.040 0.000 0.956 269 K CB -0.035 32.478 32.500 0.021 0.000 0.735 269 K HN 0.769 nan 8.250 nan 0.000 0.451 270 E N 0.883 121.117 120.200 0.056 0.000 2.016 270 E HA -0.158 4.192 4.350 -0.000 0.000 0.190 270 E C 2.125 178.784 176.600 0.099 0.000 0.985 270 E CA 0.876 57.321 56.400 0.075 0.000 0.802 270 E CB -0.579 29.181 29.700 0.100 0.000 0.762 270 E HN 0.200 nan 8.360 nan 0.000 0.448 271 L N 1.058 122.367 121.223 0.144 0.000 2.549 271 L HA -0.032 4.308 4.340 -0.000 0.000 0.229 271 L C 0.509 177.503 176.870 0.206 0.000 1.158 271 L CA 0.355 55.323 54.840 0.213 0.000 0.842 271 L CB -1.162 41.068 42.059 0.285 0.000 0.952 271 L HN 0.231 nan 8.230 nan 0.000 0.452 272 N N -0.300 118.471 118.700 0.119 0.000 2.714 272 N HA -0.270 4.470 4.740 -0.000 0.000 0.253 272 N C -1.031 174.441 175.510 -0.064 0.000 1.024 272 N CA 0.602 53.664 53.050 0.020 0.000 0.726 272 N CB -1.363 37.096 38.487 -0.047 0.000 0.908 272 N HN 0.347 nan 8.380 nan 0.000 0.542 273 Y N -0.247 120.087 120.300 0.057 0.000 2.524 273 Y HA 0.289 4.839 4.550 -0.000 0.000 0.344 273 Y C 0.329 176.271 175.900 0.069 0.000 1.012 273 Y CA -0.886 57.260 58.100 0.077 0.000 1.068 273 Y CB 1.101 39.649 38.460 0.146 0.000 1.249 273 Y HN 0.275 nan 8.280 nan 0.000 0.468 274 D N 1.416 121.945 120.400 0.216 0.000 2.425 274 D HA 0.056 4.696 4.640 -0.000 0.000 0.247 274 D C 1.158 177.553 176.300 0.159 0.000 1.147 274 D CA -0.402 53.682 54.000 0.140 0.000 0.879 274 D CB 0.940 41.798 40.800 0.098 0.000 1.179 274 D HN 0.699 nan 8.370 nan 0.000 0.456 275 R N 2.364 122.934 120.500 0.116 0.000 2.105 275 R HA -0.252 4.088 4.340 -0.000 0.000 0.239 275 R C 1.533 177.907 176.300 0.124 0.000 1.135 275 R CA 1.443 57.609 56.100 0.110 0.000 0.967 275 R CB -0.470 29.872 30.300 0.070 0.000 0.861 275 R HN 0.537 nan 8.270 nan 0.000 0.442 276 E N 1.402 121.669 120.200 0.111 0.000 2.070 276 E HA -0.164 4.186 4.350 -0.000 0.000 0.197 276 E C 1.975 178.668 176.600 0.154 0.000 1.004 276 E CA 1.970 58.438 56.400 0.113 0.000 0.805 276 E CB -0.276 29.478 29.700 0.090 0.000 0.744 276 E HN 0.219 nan 8.360 nan 0.000 0.451 277 V N -0.116 119.906 119.914 0.180 0.000 2.324 277 V HA -0.280 3.840 4.120 -0.000 0.000 0.250 277 V C 2.427 178.697 176.094 0.294 0.000 1.060 277 V CA 1.782 64.228 62.300 0.243 0.000 1.042 277 V CB -0.459 31.531 31.823 0.278 0.000 0.650 277 V HN 0.239 nan 8.190 nan 0.000 0.450 278 V N -0.307 119.756 119.914 0.248 0.000 2.427 278 V HA -0.213 3.907 4.120 -0.000 0.000 0.248 278 V C 2.488 178.804 176.094 0.370 0.000 1.051 278 V CA 2.109 64.557 62.300 0.247 0.000 1.048 278 V CB -0.839 31.093 31.823 0.182 0.000 0.666 278 V HN 0.478 nan 8.190 nan 0.000 0.456 279 R N 0.273 120.938 120.500 0.276 0.000 2.070 279 R HA -0.133 4.207 4.340 -0.000 0.000 0.233 279 R C 2.318 178.789 176.300 0.285 0.000 1.137 279 R CA 1.813 58.072 56.100 0.264 0.000 0.945 279 R CB -0.393 29.999 30.300 0.154 0.000 0.845 279 R HN 0.388 nan 8.270 nan 0.000 0.430 280 V N 0.157 120.205 119.914 0.224 0.000 2.278 280 V HA -0.304 3.816 4.120 -0.000 0.000 0.251 280 V C 1.979 178.178 176.094 0.175 0.000 1.062 280 V CA 2.236 64.642 62.300 0.177 0.000 1.038 280 V CB -0.782 31.138 31.823 0.162 0.000 0.646 280 V HN 0.571 nan 8.190 nan 0.000 0.447 281 W N -0.009 121.318 121.300 0.044 0.000 2.321 281 W HA -0.247 4.413 4.660 -0.000 0.000 0.306 281 W C 2.226 178.637 176.519 -0.181 0.000 1.217 281 W CA 1.878 59.148 57.345 -0.126 0.000 1.257 281 W CB -0.416 28.844 29.460 -0.333 0.000 1.145 281 W HN 0.227 nan 8.180 nan 0.000 0.509 282 F N 0.416 120.564 119.950 0.330 0.000 2.084 282 F HA -0.261 4.266 4.527 -0.000 0.000 0.296 282 F C 3.079 178.911 175.800 0.053 0.000 1.111 282 F CA 2.259 60.421 58.000 0.271 0.000 1.224 282 F CB -1.276 37.938 39.000 0.358 0.000 0.991 282 F HN -0.069 nan 8.300 nan 0.000 0.471 283 S N 0.537 116.374 115.700 0.229 0.000 2.359 283 S HA -0.280 4.190 4.470 -0.000 0.000 0.222 283 S C 2.103 176.680 174.600 -0.039 0.000 1.038 283 S CA 1.969 60.230 58.200 0.102 0.000 1.051 283 S CB -0.671 62.582 63.200 0.088 0.000 0.944 283 S HN 0.363 nan 8.310 nan 0.000 0.433 284 N N 1.340 119.956 118.700 -0.139 0.000 2.149 284 N HA -0.059 4.681 4.740 -0.000 0.000 0.188 284 N C 1.960 177.229 175.510 -0.402 0.000 1.019 284 N CA 0.946 53.852 53.050 -0.240 0.000 0.857 284 N CB -0.673 37.659 38.487 -0.257 0.000 0.997 284 N HN 0.333 nan 8.380 nan 0.000 0.426 285 R N 1.756 121.833 120.500 -0.704 0.000 2.091 285 R HA -0.000 4.340 4.340 -0.000 0.000 0.238 285 R C 2.062 178.091 176.300 -0.451 0.000 1.136 285 R CA 1.138 56.660 56.100 -0.963 0.000 0.959 285 R CB -0.328 28.904 30.300 -1.780 0.000 0.856 285 R HN 0.327 nan 8.270 nan 0.000 0.437 286 R N -0.161 120.267 120.500 -0.120 0.000 2.070 286 R HA -0.124 4.216 4.340 -0.000 0.000 0.232 286 R C 2.397 178.702 176.300 0.008 0.000 1.138 286 R CA 1.544 57.708 56.100 0.107 0.000 0.936 286 R CB -0.448 29.956 30.300 0.174 0.000 0.839 286 R HN 0.358 nan 8.270 nan 0.000 0.429 287 Q N 0.187 119.964 119.800 -0.038 0.000 2.096 287 Q HA -0.184 4.156 4.340 -0.000 0.000 0.204 287 Q C 2.105 178.073 176.000 -0.055 0.000 0.982 287 Q CA 2.391 58.172 55.803 -0.036 0.000 0.850 287 Q CB -0.112 28.601 28.738 -0.042 0.000 0.901 287 Q HN 0.478 nan 8.270 nan 0.000 0.422 288 T N -0.926 113.566 114.554 -0.104 0.000 2.788 288 T HA -0.132 4.218 4.350 -0.000 0.000 0.268 288 T C 1.899 176.557 174.700 -0.071 0.000 1.044 288 T CA 0.711 62.750 62.100 -0.102 0.000 1.139 288 T CB -0.239 68.537 68.868 -0.152 0.000 0.867 288 T HN 0.182 nan 8.240 nan 0.000 0.454 289 L N 1.370 122.556 121.223 -0.063 0.000 2.141 289 L HA -0.007 4.333 4.340 -0.000 0.000 0.209 289 L C 3.333 180.210 176.870 0.011 0.000 1.094 289 L CA 2.345 57.180 54.840 -0.008 0.000 0.763 289 L CB -1.575 40.520 42.059 0.060 0.000 0.908 289 L HN 0.617 nan 8.230 nan 0.000 0.437 290 K N 0.028 120.434 120.400 0.010 0.000 2.032 290 K HA -0.188 4.132 4.320 -0.000 0.000 0.209 290 K C 1.443 178.042 176.600 -0.000 0.000 1.048 290 K CA 1.800 58.093 56.287 0.010 0.000 0.927 290 K CB -1.066 31.439 32.500 0.008 0.000 0.712 290 K HN 0.416 nan 8.250 nan 0.000 0.441 291 N N 1.214 119.907 118.700 -0.012 0.000 2.466 291 N HA 0.016 4.756 4.740 -0.000 0.000 0.211 291 N C 0.193 175.695 175.510 -0.013 0.000 1.256 291 N CA 1.008 54.050 53.050 -0.014 0.000 0.840 291 N CB -0.062 38.412 38.487 -0.022 0.000 1.079 291 N HN 0.825 nan 8.380 nan 0.000 0.466 292 T N 0.000 114.549 114.554 -0.008 0.000 3.816 292 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 292 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 292 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 292 T HN 0.000 nan 8.240 nan 0.000 0.658