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_L DATA FIRST_RESID 143 DATA SEQUENCE NXEEIREFAK NFKIRRLSLG LTQTQVGQAX TATEGPAYSQ SAISRFEKLD DATA SEQUENCE ITPKSAQKLK PVLEKWLNEA ELRNQEGQQN LXEFVGGEPS KKRKRRTSFT DATA SEQUENCE PQAIEALNAY FEKNPLPTGQ EITEXAKELN YDREVVRVWF SNRRQ 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 0.000 175.509 175.510 -0.001 0.000 1.280 143 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 143 N CB 0.000 nan 38.487 nan 0.000 1.341 146 E N 2.124 122.347 120.200 0.039 0.000 2.026 146 E HA -0.231 4.119 4.350 0.000 0.000 0.206 146 E C 1.950 178.606 176.600 0.094 0.000 1.028 146 E CA 1.830 58.265 56.400 0.059 0.000 0.845 146 E CB -0.109 29.614 29.700 0.039 0.000 0.772 146 E HN 0.199 nan 8.360 nan 0.000 0.462 147 I N 0.759 121.372 120.570 0.072 0.000 2.087 147 I HA -0.400 3.770 4.170 0.000 0.000 0.240 147 I C 3.143 179.336 176.117 0.127 0.000 1.054 147 I CA 2.263 63.624 61.300 0.102 0.000 1.311 147 I CB -0.694 37.316 38.000 0.017 0.000 1.024 147 I HN 0.288 nan 8.210 nan 0.000 0.402 148 R N 0.573 121.103 120.500 0.051 0.000 2.119 148 R HA -0.230 4.110 4.340 0.000 0.000 0.246 148 R C 1.912 178.262 176.300 0.085 0.000 1.146 148 R CA 1.968 58.088 56.100 0.033 0.000 0.962 148 R CB -1.515 28.791 30.300 0.009 0.000 0.863 148 R HN 0.467 nan 8.270 nan 0.000 0.442 149 E N -0.335 119.931 120.200 0.111 0.000 2.077 149 E HA -0.128 4.222 4.350 0.000 0.000 0.193 149 E C 1.860 178.572 176.600 0.186 0.000 0.989 149 E CA 1.280 57.755 56.400 0.125 0.000 0.800 149 E CB -0.608 29.162 29.700 0.118 0.000 0.746 149 E HN 0.636 nan 8.360 nan 0.000 0.452 150 F N 1.922 121.942 119.950 0.118 0.000 2.069 150 F HA -0.208 4.319 4.527 0.000 0.000 0.298 150 F C 2.343 178.304 175.800 0.268 0.000 1.113 150 F CA 1.711 59.824 58.000 0.188 0.000 1.214 150 F CB -0.562 38.560 39.000 0.202 0.000 0.978 150 F HN 0.005 nan 8.300 nan 0.000 0.474 151 A N 0.390 123.370 122.820 0.268 0.000 1.927 151 A HA -0.345 3.975 4.320 0.000 0.000 0.220 151 A C 2.338 179.985 177.584 0.105 0.000 1.185 151 A CA 2.337 54.492 52.037 0.196 0.000 0.639 151 A CB -1.086 17.948 19.000 0.056 0.000 0.820 151 A HN 0.565 nan 8.150 nan 0.000 0.451 152 K N -0.614 119.830 120.400 0.073 0.000 1.985 152 K HA -0.221 4.099 4.320 0.000 0.000 0.210 152 K C 1.783 178.403 176.600 0.032 0.000 1.047 152 K CA 1.752 58.071 56.287 0.053 0.000 0.932 152 K CB -0.302 32.227 32.500 0.050 0.000 0.716 152 K HN 0.469 nan 8.250 nan 0.000 0.439 153 N N 0.438 119.143 118.700 0.008 0.000 2.149 153 N HA -0.186 4.554 4.740 0.000 0.000 0.188 153 N C 1.647 177.120 175.510 -0.061 0.000 1.019 153 N CA 1.162 54.201 53.050 -0.018 0.000 0.857 153 N CB -0.557 37.932 38.487 0.003 0.000 0.997 153 N HN 0.197 nan 8.380 nan 0.000 0.426 154 F N 2.238 122.000 119.950 -0.313 0.000 2.046 154 F HA -0.199 4.328 4.527 0.000 0.000 0.297 154 F C 2.399 178.128 175.800 -0.118 0.000 1.123 154 F CA 1.674 59.486 58.000 -0.313 0.000 1.199 154 F CB -0.203 38.508 39.000 -0.483 0.000 0.972 154 F HN -0.066 nan 8.300 nan 0.000 0.474 155 K N 0.567 121.033 120.400 0.109 0.000 2.063 155 K HA -0.217 4.103 4.320 0.000 0.000 0.208 155 K C 2.157 178.728 176.600 -0.049 0.000 1.048 155 K CA 2.050 58.367 56.287 0.051 0.000 0.928 155 K CB -0.467 32.088 32.500 0.093 0.000 0.713 155 K HN 0.393 nan 8.250 nan 0.000 0.442 156 I N 0.779 121.326 120.570 -0.039 0.000 2.045 156 I HA -0.357 3.813 4.170 0.000 0.000 0.233 156 I C 2.549 178.617 176.117 -0.081 0.000 1.048 156 I CA 1.626 62.899 61.300 -0.044 0.000 1.313 156 I CB -0.399 37.587 38.000 -0.025 0.000 1.043 156 I HN 0.247 nan 8.210 nan 0.000 0.393 157 R N 0.059 120.494 120.500 -0.108 0.000 2.140 157 R HA -0.283 4.057 4.340 0.000 0.000 0.250 157 R C 2.403 178.605 176.300 -0.164 0.000 1.150 157 R CA 1.973 57.996 56.100 -0.127 0.000 0.966 157 R CB -0.576 29.640 30.300 -0.141 0.000 0.869 157 R HN 0.382 nan 8.270 nan 0.000 0.445 158 R N 1.120 121.459 120.500 -0.269 0.000 2.082 158 R HA -0.154 4.186 4.340 0.000 0.000 0.234 158 R C 2.238 178.477 176.300 -0.101 0.000 1.136 158 R CA 1.686 57.645 56.100 -0.236 0.000 0.935 158 R CB -0.370 29.742 30.300 -0.313 0.000 0.842 158 R HN 0.217 nan 8.270 nan 0.000 0.430 159 L N 0.452 121.628 121.223 -0.077 0.000 2.127 159 L HA -0.153 4.187 4.340 0.000 0.000 0.211 159 L C 2.466 179.318 176.870 -0.031 0.000 1.089 159 L CA 1.206 56.023 54.840 -0.038 0.000 0.757 159 L CB -0.240 41.804 42.059 -0.025 0.000 0.899 159 L HN 0.240 nan 8.230 nan 0.000 0.434 160 S N -0.158 115.517 115.700 -0.042 0.000 2.387 160 S HA -0.039 4.431 4.470 0.000 0.000 0.226 160 S C 1.514 176.098 174.600 -0.025 0.000 1.026 160 S CA 0.767 58.949 58.200 -0.031 0.000 0.972 160 S CB -0.102 63.077 63.200 -0.035 0.000 0.814 160 S HN 0.183 nan 8.310 nan 0.000 0.477 161 L N 1.515 122.721 121.223 -0.029 0.000 2.660 161 L HA 0.277 4.617 4.340 0.000 0.000 0.238 161 L C 1.356 178.226 176.870 0.001 0.000 1.161 161 L CA 0.190 55.023 54.840 -0.012 0.000 0.937 161 L CB -1.311 40.746 42.059 -0.003 0.000 1.122 161 L HN 0.355 nan 8.230 nan 0.000 0.435 162 G N 0.479 109.275 108.800 -0.006 0.000 2.371 162 G HA2 -0.270 3.690 3.960 0.000 0.000 0.299 162 G HA3 -0.270 3.690 3.960 0.000 0.000 0.299 162 G C 0.023 174.929 174.900 0.010 0.000 1.014 162 G CA 0.162 45.263 45.100 0.001 0.000 1.097 162 G HN 0.276 nan 8.290 nan 0.000 0.512 163 L N 0.416 121.643 121.223 0.006 0.000 2.346 163 L HA 0.630 4.970 4.340 0.000 0.000 0.274 163 L C 1.049 177.926 176.870 0.010 0.000 1.007 163 L CA -0.630 54.222 54.840 0.019 0.000 0.818 163 L CB 2.095 44.179 42.059 0.041 0.000 1.284 163 L HN 0.402 nan 8.230 nan 0.000 0.424 164 T N -1.716 112.849 114.554 0.017 0.000 2.922 164 T HA 0.228 4.578 4.350 0.000 0.000 0.285 164 T C 0.750 175.460 174.700 0.016 0.000 1.005 164 T CA -0.670 61.439 62.100 0.015 0.000 1.061 164 T CB 1.686 70.562 68.868 0.013 0.000 1.007 164 T HN 0.612 nan 8.240 nan 0.000 0.502 165 Q N 0.891 120.706 119.800 0.024 0.000 2.112 165 Q HA -0.133 4.207 4.340 0.000 0.000 0.206 165 Q C 2.398 178.402 176.000 0.005 0.000 0.987 165 Q CA 2.174 57.995 55.803 0.030 0.000 0.858 165 Q CB -0.753 28.010 28.738 0.042 0.000 0.905 165 Q HN 0.882 nan 8.270 nan 0.000 0.420 166 T N 1.013 115.570 114.554 0.005 0.000 2.665 166 T HA -0.243 4.107 4.350 0.000 0.000 0.268 166 T C 1.751 176.444 174.700 -0.013 0.000 1.035 166 T CA 1.575 63.673 62.100 -0.004 0.000 1.151 166 T CB -0.251 68.617 68.868 0.001 0.000 0.862 166 T HN 0.329 nan 8.240 nan 0.000 0.438 167 Q N 0.212 120.010 119.800 -0.004 0.000 1.993 167 Q HA -0.085 4.255 4.340 0.000 0.000 0.202 167 Q C 2.681 178.665 176.000 -0.026 0.000 0.984 167 Q CA 1.451 57.255 55.803 0.001 0.000 0.837 167 Q CB -0.515 28.240 28.738 0.029 0.000 0.902 167 Q HN 0.366 nan 8.270 nan 0.000 0.423 168 V N 0.612 120.495 119.914 -0.052 0.000 2.252 168 V HA -0.295 3.825 4.120 0.000 0.000 0.249 168 V C 2.264 178.215 176.094 -0.238 0.000 1.056 168 V CA 2.033 64.206 62.300 -0.213 0.000 1.022 168 V CB -1.644 30.063 31.823 -0.194 0.000 0.641 168 V HN 0.617 nan 8.190 nan 0.000 0.445 169 G N -0.431 108.298 108.800 -0.119 0.000 2.624 169 G HA2 -0.349 3.611 3.960 0.000 0.000 0.221 169 G HA3 -0.349 3.611 3.960 0.000 0.000 0.221 169 G C 1.482 176.331 174.900 -0.085 0.000 1.169 169 G CA 1.322 46.373 45.100 -0.081 0.000 0.771 169 G HN 0.517 nan 8.290 nan 0.000 0.598 170 Q N 0.750 120.509 119.800 -0.069 0.000 2.016 170 Q HA 0.143 4.483 4.340 0.000 0.000 0.200 170 Q C 2.226 178.181 176.000 -0.075 0.000 0.978 170 Q CA 0.838 56.609 55.803 -0.053 0.000 0.833 170 Q CB -1.037 27.683 28.738 -0.029 0.000 0.895 170 Q HN 0.501 nan 8.270 nan 0.000 0.427 174 A N 2.494 125.297 122.820 -0.029 0.000 1.835 174 A HA 0.058 4.378 4.320 0.000 0.000 0.215 174 A C 2.497 180.081 177.584 -0.000 0.000 1.199 174 A CA 2.930 54.960 52.037 -0.011 0.000 0.615 174 A CB -1.508 17.481 19.000 -0.018 0.000 0.838 174 A HN 1.012 nan 8.150 nan 0.000 0.444 175 T N -4.034 110.517 114.554 -0.005 0.000 3.081 175 T HA 0.188 4.538 4.350 0.000 0.000 0.255 175 T C 1.370 176.070 174.700 -0.001 0.000 1.113 175 T CA 1.353 63.467 62.100 0.024 0.000 1.082 175 T CB 0.247 69.164 68.868 0.081 0.000 0.939 175 T HN 0.343 nan 8.240 nan 0.000 0.506 176 E N 1.155 121.323 120.200 -0.053 0.000 2.307 176 E HA 0.592 4.942 4.350 0.000 0.000 0.192 176 E C 0.877 177.512 176.600 0.059 0.000 0.967 176 E CA 1.109 57.462 56.400 -0.079 0.000 1.042 176 E CB 0.678 30.119 29.700 -0.431 0.000 1.126 176 E HN 0.614 nan 8.360 nan 0.000 0.484 177 G N -0.821 108.057 108.800 0.129 0.000 2.336 177 G HA2 0.099 4.059 3.960 0.000 0.000 0.300 177 G HA3 0.099 4.059 3.960 0.000 0.000 0.300 177 G C -2.493 172.504 174.900 0.162 0.000 1.375 177 G CA -0.478 44.709 45.100 0.144 0.000 0.885 177 G HN -0.116 nan 8.290 nan 0.000 0.599 178 P HA 0.051 nan 4.420 nan 0.000 0.225 178 P C 1.849 179.127 177.300 -0.037 0.000 1.148 178 P CA 1.684 64.795 63.100 0.019 0.000 0.779 178 P CB 0.157 31.857 31.700 -0.000 0.000 0.780 179 A N -1.959 120.809 122.820 -0.086 0.000 2.225 179 A HA -0.134 4.186 4.320 0.000 0.000 0.215 179 A C 0.758 177.967 177.584 -0.625 0.000 1.164 179 A CA 1.020 52.846 52.037 -0.351 0.000 0.710 179 A CB -1.381 17.339 19.000 -0.467 0.000 0.780 179 A HN 0.245 nan 8.150 nan 0.000 0.473 180 Y N 0.376 120.628 120.300 -0.080 0.000 2.713 180 Y HA 0.202 4.752 4.550 0.000 0.000 0.269 180 Y C 1.025 176.857 175.900 -0.114 0.000 1.106 180 Y CA -0.261 57.765 58.100 -0.123 0.000 1.174 180 Y CB 0.028 38.387 38.460 -0.168 0.000 1.186 180 Y HN 0.299 nan 8.280 nan 0.000 0.555 181 S N -0.600 115.088 115.700 -0.020 0.000 2.596 181 S HA -0.071 4.399 4.470 0.000 0.000 0.260 181 S C 1.472 176.061 174.600 -0.018 0.000 1.336 181 S CA -0.560 57.628 58.200 -0.018 0.000 0.993 181 S CB 1.002 64.186 63.200 -0.026 0.000 0.923 181 S HN 0.513 nan 8.310 nan 0.000 0.567 182 Q N 1.218 121.011 119.800 -0.013 0.000 2.096 182 Q HA -0.185 4.155 4.340 0.000 0.000 0.204 182 Q C 2.086 178.088 176.000 0.004 0.000 0.982 182 Q CA 2.452 58.253 55.803 -0.003 0.000 0.850 182 Q CB -0.856 27.881 28.738 -0.002 0.000 0.901 182 Q HN 0.940 nan 8.270 nan 0.000 0.422 183 S N 0.629 116.327 115.700 -0.003 0.000 2.383 183 S HA -0.103 4.367 4.470 0.000 0.000 0.229 183 S C 2.178 176.779 174.600 0.002 0.000 1.030 183 S CA 1.250 59.450 58.200 -0.000 0.000 1.002 183 S CB -0.649 62.547 63.200 -0.007 0.000 0.829 183 S HN 0.512 nan 8.310 nan 0.000 0.467 184 A N 2.716 125.526 122.820 -0.016 0.000 1.877 184 A HA -0.004 4.316 4.320 0.000 0.000 0.216 184 A C 2.216 179.814 177.584 0.022 0.000 1.186 184 A CA 1.597 53.618 52.037 -0.025 0.000 0.620 184 A CB -0.799 18.142 19.000 -0.099 0.000 0.822 184 A HN 0.471 nan 8.150 nan 0.000 0.443 185 I N 0.037 120.616 120.570 0.015 0.000 2.151 185 I HA -0.214 3.956 4.170 0.000 0.000 0.243 185 I C 2.710 178.892 176.117 0.109 0.000 1.080 185 I CA 1.998 63.330 61.300 0.054 0.000 1.339 185 I CB -1.707 36.334 38.000 0.070 0.000 1.039 185 I HN 0.393 nan 8.210 nan 0.000 0.409 186 S N 0.318 116.062 115.700 0.073 0.000 2.356 186 S HA -0.192 4.278 4.470 0.000 0.000 0.223 186 S C 2.238 176.881 174.600 0.071 0.000 1.032 186 S CA 1.403 59.645 58.200 0.070 0.000 1.005 186 S CB -0.096 63.128 63.200 0.041 0.000 0.867 186 S HN 0.345 nan 8.310 nan 0.000 0.449 187 R N -0.865 119.669 120.500 0.057 0.000 2.081 187 R HA -0.019 4.321 4.340 0.000 0.000 0.235 187 R C 2.077 178.405 176.300 0.047 0.000 1.131 187 R CA 1.718 57.839 56.100 0.035 0.000 0.960 187 R CB -0.510 29.799 30.300 0.016 0.000 0.856 187 R HN 0.509 nan 8.270 nan 0.000 0.436 188 F N 1.718 121.638 119.950 -0.050 0.000 2.069 188 F HA -0.218 4.309 4.527 0.000 0.000 0.298 188 F C 2.033 177.814 175.800 -0.033 0.000 1.113 188 F CA 1.778 59.743 58.000 -0.058 0.000 1.214 188 F CB -0.143 38.790 39.000 -0.113 0.000 0.978 188 F HN 0.007 nan 8.300 nan 0.000 0.474 189 E N -0.006 120.359 120.200 0.276 0.000 2.097 189 E HA -0.250 4.100 4.350 0.000 0.000 0.196 189 E C 1.970 178.606 176.600 0.061 0.000 1.000 189 E CA 1.589 58.107 56.400 0.196 0.000 0.804 189 E CB -0.148 29.670 29.700 0.197 0.000 0.740 189 E HN 0.436 nan 8.360 nan 0.000 0.454 190 K N 0.093 120.513 120.400 0.032 0.000 2.486 190 K HA 0.025 4.345 4.320 0.000 0.000 0.194 190 K C 0.573 177.142 176.600 -0.052 0.000 1.033 190 K CA 0.194 56.478 56.287 -0.003 0.000 1.004 190 K CB 0.246 32.748 32.500 0.003 0.000 0.798 190 K HN 0.149 nan 8.250 nan 0.000 0.495 191 L N 1.588 122.741 121.223 -0.116 0.000 3.865 191 L HA -0.207 4.133 4.340 0.000 0.000 0.408 191 L C -0.129 176.665 176.870 -0.128 0.000 1.209 191 L CA 0.077 54.800 54.840 -0.196 0.000 0.940 191 L CB -1.221 40.735 42.059 -0.172 0.000 1.971 191 L HN 0.215 nan 8.230 nan 0.000 0.899 192 D N 1.411 121.758 120.400 -0.087 0.000 3.038 192 D HA 0.357 4.997 4.640 0.000 0.000 0.243 192 D C 0.426 176.689 176.300 -0.062 0.000 1.245 192 D CA 0.063 54.027 54.000 -0.059 0.000 0.871 192 D CB -0.057 40.723 40.800 -0.033 0.000 1.089 192 D HN 0.530 nan 8.370 nan 0.000 0.464 193 I N -3.362 117.154 120.570 -0.090 0.000 3.239 193 I HA 0.546 4.716 4.170 0.000 0.000 0.314 193 I C 0.220 176.293 176.117 -0.073 0.000 1.126 193 I CA -1.178 60.078 61.300 -0.074 0.000 0.973 193 I CB 1.537 39.493 38.000 -0.072 0.000 1.252 193 I HN -0.152 nan 8.210 nan 0.000 0.463 194 T N -1.324 113.198 114.554 -0.054 0.000 2.868 194 T HA 0.334 4.684 4.350 0.000 0.000 0.292 194 T C -1.959 172.710 174.700 -0.052 0.000 1.028 194 T CA -1.334 60.738 62.100 -0.047 0.000 1.059 194 T CB 0.886 69.734 68.868 -0.033 0.000 0.991 194 T HN 0.470 nan 8.240 nan 0.000 0.531 195 P HA -0.057 nan 4.420 nan 0.000 0.216 195 P C 1.870 179.153 177.300 -0.029 0.000 1.153 195 P CA 2.005 65.079 63.100 -0.043 0.000 0.858 195 P CB -0.296 31.384 31.700 -0.032 0.000 0.789 196 K N -0.324 120.062 120.400 -0.022 0.000 2.097 196 K HA -0.111 4.209 4.320 0.000 0.000 0.206 196 K C 2.293 178.888 176.600 -0.008 0.000 1.049 196 K CA 2.206 58.485 56.287 -0.014 0.000 0.933 196 K CB -1.706 30.786 32.500 -0.014 0.000 0.717 196 K HN 0.115 nan 8.250 nan 0.000 0.442 197 S N -0.045 115.647 115.700 -0.013 0.000 2.371 197 S HA 0.112 4.582 4.470 0.000 0.000 0.224 197 S C 2.559 177.181 174.600 0.037 0.000 1.029 197 S CA 0.903 59.101 58.200 -0.003 0.000 0.978 197 S CB -0.310 62.879 63.200 -0.017 0.000 0.833 197 S HN 0.790 nan 8.310 nan 0.000 0.466 198 A N 1.514 124.340 122.820 0.010 0.000 1.851 198 A HA -0.220 4.100 4.320 0.000 0.000 0.216 198 A C 2.080 179.736 177.584 0.119 0.000 1.195 198 A CA 1.851 53.915 52.037 0.045 0.000 0.622 198 A CB -0.982 17.928 19.000 -0.150 0.000 0.831 198 A HN 0.543 nan 8.150 nan 0.000 0.444 199 Q N -0.322 119.499 119.800 0.036 0.000 2.133 199 Q HA -0.300 4.040 4.340 0.000 0.000 0.208 199 Q C 2.172 178.191 176.000 0.031 0.000 0.991 199 Q CA 2.404 58.221 55.803 0.022 0.000 0.867 199 Q CB -0.171 28.568 28.738 0.002 0.000 0.911 199 Q HN 0.717 nan 8.270 nan 0.000 0.417 200 K N -0.069 120.356 120.400 0.041 0.000 2.025 200 K HA -0.116 4.204 4.320 0.000 0.000 0.207 200 K C 2.233 178.871 176.600 0.064 0.000 1.049 200 K CA 1.080 57.391 56.287 0.039 0.000 0.933 200 K CB -0.096 32.418 32.500 0.024 0.000 0.714 200 K HN 0.248 nan 8.250 nan 0.000 0.438 201 L N 1.123 122.405 121.223 0.099 0.000 2.017 201 L HA -0.195 4.145 4.340 0.000 0.000 0.208 201 L C 2.694 179.577 176.870 0.021 0.000 1.073 201 L CA 1.489 56.385 54.840 0.095 0.000 0.745 201 L CB -0.600 41.523 42.059 0.107 0.000 0.894 201 L HN 0.296 nan 8.230 nan 0.000 0.432 202 K N 0.439 120.869 120.400 0.050 0.000 2.052 202 K HA -0.232 4.088 4.320 0.000 0.000 0.215 202 K C -0.510 175.882 176.600 -0.348 0.000 1.053 202 K CA 2.392 58.546 56.287 -0.222 0.000 0.934 202 K CB -0.945 31.409 32.500 -0.243 0.000 0.717 202 K HN 0.192 nan 8.250 nan 0.000 0.450 203 P HA -0.118 nan 4.420 nan 0.000 0.217 203 P C 1.350 178.632 177.300 -0.030 0.000 1.150 203 P CA 1.098 64.130 63.100 -0.112 0.000 0.832 203 P CB 0.031 31.702 31.700 -0.048 0.000 0.787 204 V N -0.598 119.318 119.914 0.003 0.000 2.548 204 V HA -0.156 3.964 4.120 0.000 0.000 0.249 204 V C 2.495 178.612 176.094 0.037 0.000 1.055 204 V CA 1.289 63.600 62.300 0.019 0.000 1.065 204 V CB -1.185 30.654 31.823 0.027 0.000 0.681 204 V HN 0.056 nan 8.190 nan 0.000 0.462 205 L N 0.040 121.288 121.223 0.042 0.000 2.027 205 L HA -0.163 4.177 4.340 0.000 0.000 0.206 205 L C 2.675 179.834 176.870 0.481 0.000 1.074 205 L CA 2.086 57.024 54.840 0.163 0.000 0.745 205 L CB -0.613 41.394 42.059 -0.086 0.000 0.898 205 L HN 0.442 nan 8.230 nan 0.000 0.433 206 E N 1.146 121.589 120.200 0.406 0.000 2.038 206 E HA -0.296 4.054 4.350 0.000 0.000 0.195 206 E C 2.343 179.125 176.600 0.303 0.000 1.000 206 E CA 2.139 58.803 56.400 0.440 0.000 0.803 206 E CB 0.080 29.873 29.700 0.156 0.000 0.750 206 E HN 0.372 nan 8.360 nan 0.000 0.448 207 K N 0.976 121.496 120.400 0.200 0.000 1.988 207 K HA -0.241 4.079 4.320 0.000 0.000 0.221 207 K C 1.605 178.336 176.600 0.218 0.000 1.053 207 K CA 1.946 58.327 56.287 0.158 0.000 0.959 207 K CB -2.024 30.545 32.500 0.115 0.000 0.728 207 K HN 0.572 nan 8.250 nan 0.000 0.447 208 W N 0.628 121.990 121.300 0.103 0.000 2.318 208 W HA -0.191 4.469 4.660 0.000 0.000 0.313 208 W C 1.966 178.605 176.519 0.199 0.000 1.221 208 W CA 1.941 59.384 57.345 0.163 0.000 1.266 208 W CB -0.225 29.302 29.460 0.112 0.000 1.150 208 W HN 0.305 nan 8.180 nan 0.000 0.496 209 L N 0.689 122.308 121.223 0.660 0.000 2.127 209 L HA -0.279 4.061 4.340 0.000 0.000 0.211 209 L C 1.858 178.783 176.870 0.092 0.000 1.089 209 L CA 2.188 57.297 54.840 0.448 0.000 0.757 209 L CB -0.673 41.651 42.059 0.441 0.000 0.899 209 L HN 0.182 nan 8.230 nan 0.000 0.434 210 N N -0.662 118.083 118.700 0.076 0.000 2.109 210 N HA -0.245 4.495 4.740 0.000 0.000 0.188 210 N C 1.675 177.080 175.510 -0.174 0.000 1.034 210 N CA 1.103 54.137 53.050 -0.027 0.000 0.846 210 N CB -0.048 38.446 38.487 0.013 0.000 1.010 210 N HN 0.295 nan 8.380 nan 0.000 0.425 211 E N 0.894 120.939 120.200 -0.258 0.000 2.070 211 E HA -0.247 4.103 4.350 0.000 0.000 0.197 211 E C 1.940 178.076 176.600 -0.773 0.000 1.004 211 E CA 1.289 57.385 56.400 -0.506 0.000 0.805 211 E CB -0.052 29.318 29.700 -0.550 0.000 0.744 211 E HN 0.396 nan 8.360 nan 0.000 0.451 212 A N 0.823 123.191 122.820 -0.753 0.000 1.902 212 A HA -0.240 4.080 4.320 0.000 0.000 0.217 212 A C 1.940 179.333 177.584 -0.319 0.000 1.181 212 A CA 1.760 53.454 52.037 -0.571 0.000 0.623 212 A CB -0.543 18.079 19.000 -0.631 0.000 0.818 212 A HN 0.324 nan 8.150 nan 0.000 0.443 213 E N -0.474 119.585 120.200 -0.235 0.000 2.153 213 E HA -0.134 4.216 4.350 0.000 0.000 0.194 213 E C 1.952 178.459 176.600 -0.156 0.000 0.988 213 E CA 0.756 57.070 56.400 -0.144 0.000 0.811 213 E CB -0.160 29.485 29.700 -0.091 0.000 0.746 213 E HN 0.577 nan 8.360 nan 0.000 0.466 214 L N 0.893 121.987 121.223 -0.216 0.000 2.005 214 L HA -0.126 4.214 4.340 0.000 0.000 0.207 214 L C 2.007 178.754 176.870 -0.206 0.000 1.072 214 L CA 1.651 56.372 54.840 -0.198 0.000 0.744 214 L CB -0.287 41.638 42.059 -0.225 0.000 0.895 214 L HN 0.003 nan 8.230 nan 0.000 0.433 215 R N 0.741 121.062 120.500 -0.298 0.000 2.127 215 R HA -0.171 4.169 4.340 0.000 0.000 0.238 215 R C 2.003 178.227 176.300 -0.127 0.000 1.134 215 R CA 1.463 57.422 56.100 -0.235 0.000 0.975 215 R CB -1.165 28.948 30.300 -0.312 0.000 0.865 215 R HN 0.498 nan 8.270 nan 0.000 0.447 216 N N 0.275 118.906 118.700 -0.115 0.000 2.166 216 N HA -0.189 4.551 4.740 0.000 0.000 0.186 216 N C 1.891 177.366 175.510 -0.059 0.000 1.019 216 N CA 1.835 54.846 53.050 -0.065 0.000 0.856 216 N CB -0.266 38.187 38.487 -0.056 0.000 0.993 216 N HN 0.386 nan 8.380 nan 0.000 0.426 217 Q N 1.311 121.066 119.800 -0.074 0.000 1.967 217 Q HA -0.168 4.172 4.340 0.000 0.000 0.210 217 Q C 0.864 176.834 176.000 -0.050 0.000 1.005 217 Q CA 1.936 57.703 55.803 -0.060 0.000 0.862 217 Q CB -1.636 27.061 28.738 -0.068 0.000 0.939 217 Q HN 0.754 nan 8.270 nan 0.000 0.417 218 E N 1.302 121.467 120.200 -0.057 0.000 1.985 218 E HA 0.373 4.723 4.350 0.000 0.000 0.268 218 E C 0.345 176.923 176.600 -0.037 0.000 1.219 218 E CA 0.283 56.656 56.400 -0.045 0.000 0.942 218 E CB -0.827 28.844 29.700 -0.049 0.000 1.045 218 E HN 1.362 nan 8.360 nan 0.000 0.413 219 G N 2.593 111.377 108.800 -0.027 0.000 3.379 219 G HA2 -0.194 3.766 3.960 0.000 0.000 0.653 219 G HA3 -0.194 3.766 3.960 0.000 0.000 0.653 219 G C 0.378 175.268 174.900 -0.016 0.000 0.872 219 G CA 0.042 45.131 45.100 -0.019 0.000 0.754 219 G HN 0.922 nan 8.290 nan 0.000 0.467 220 Q N 1.056 120.849 119.800 -0.011 0.000 2.362 220 Q HA 0.305 4.645 4.340 0.000 0.000 0.215 220 Q C 1.672 177.674 176.000 0.004 0.000 0.944 220 Q CA 1.734 57.534 55.803 -0.005 0.000 0.964 220 Q CB 0.074 28.810 28.738 -0.004 0.000 0.998 220 Q HN 1.005 nan 8.270 nan 0.000 0.488 221 Q N -1.286 118.516 119.800 0.004 0.000 2.140 221 Q HA 0.065 4.405 4.340 0.000 0.000 0.227 221 Q C 0.186 176.196 176.000 0.016 0.000 0.798 221 Q CA 0.376 56.186 55.803 0.011 0.000 0.987 221 Q CB 0.682 29.424 28.738 0.008 0.000 1.161 221 Q HN 0.666 nan 8.270 nan 0.000 0.480 222 N N -0.064 118.641 118.700 0.008 0.000 2.415 222 N HA 0.118 4.859 4.740 0.000 0.000 0.176 222 N C 0.791 176.321 175.510 0.034 0.000 1.042 222 N CA 0.111 53.167 53.050 0.009 0.000 0.902 222 N CB 0.445 38.918 38.487 -0.023 0.000 0.986 222 N HN 0.151 nan 8.380 nan 0.000 0.447 226 F N 2.765 122.706 119.950 -0.016 0.000 2.259 226 F HA -0.029 4.498 4.527 0.000 0.000 0.298 226 F C 1.801 177.634 175.800 0.055 0.000 1.088 226 F CA 1.181 59.168 58.000 -0.022 0.000 1.358 226 F CB 0.050 38.983 39.000 -0.111 0.000 1.040 226 F HN -0.120 nan 8.300 nan 0.000 0.505 227 V N -0.542 119.369 119.914 -0.005 0.000 2.251 227 V HA 0.075 4.195 4.120 0.000 0.000 0.237 227 V C 2.192 178.266 176.094 -0.034 0.000 1.040 227 V CA 1.947 64.226 62.300 -0.035 0.000 1.005 227 V CB -0.912 30.951 31.823 0.067 0.000 0.645 227 V HN 0.441 nan 8.190 nan 0.000 0.458 228 G N -1.829 106.974 108.800 0.004 0.000 2.892 228 G HA2 0.257 4.217 3.960 0.000 0.000 0.184 228 G HA3 0.257 4.217 3.960 0.000 0.000 0.184 228 G C 1.087 175.995 174.900 0.014 0.000 1.238 228 G CA 0.635 45.736 45.100 0.003 0.000 0.722 228 G HN 0.612 nan 8.290 nan 0.000 0.777 229 G N -0.160 108.651 108.800 0.019 0.000 3.502 229 G HA2 0.468 4.428 3.960 0.000 0.000 0.267 229 G HA3 0.468 4.428 3.960 0.000 0.000 0.267 229 G C 0.191 175.101 174.900 0.016 0.000 1.090 229 G CA 0.469 45.582 45.100 0.022 0.000 0.795 229 G HN 0.388 nan 8.290 nan 0.000 0.535 230 E N 0.446 120.653 120.200 0.012 0.000 3.923 230 E HA 0.147 4.497 4.350 0.000 0.000 0.169 230 E C -2.566 174.038 176.600 0.006 0.000 1.035 230 E CA -0.800 55.606 56.400 0.009 0.000 1.513 230 E CB 0.942 30.648 29.700 0.010 0.000 1.154 230 E HN 0.118 nan 8.360 nan 0.000 0.396 231 P HA 0.050 nan 4.420 nan 0.000 0.267 231 P C 0.157 177.458 177.300 0.002 0.000 1.209 231 P CA 0.355 63.456 63.100 0.003 0.000 0.763 231 P CB 1.250 32.950 31.700 0.001 0.000 0.816 232 S N 1.643 117.344 115.700 0.002 0.000 2.691 232 S HA 0.084 4.554 4.470 0.000 0.000 0.258 232 S C 0.887 175.486 174.600 -0.001 0.000 1.078 232 S CA -0.371 57.829 58.200 0.001 0.000 1.000 232 S CB -0.185 63.017 63.200 0.002 0.000 0.942 232 S HN 0.290 nan 8.310 nan 0.000 0.521 233 K N 3.220 123.620 120.400 -0.001 0.000 2.408 233 K HA 0.259 4.579 4.320 0.000 0.000 0.231 233 K C 0.024 176.620 176.600 -0.006 0.000 1.261 233 K CA 0.093 56.378 56.287 -0.004 0.000 1.193 233 K CB -0.753 31.746 32.500 -0.003 0.000 1.431 233 K HN 0.432 nan 8.250 nan 0.000 0.243 234 K N 3.547 123.943 120.400 -0.006 0.000 2.166 234 K HA 0.017 4.337 4.320 0.000 0.000 0.273 234 K C -0.208 176.384 176.600 -0.013 0.000 1.095 234 K CA -0.120 56.162 56.287 -0.008 0.000 0.985 234 K CB -0.013 32.482 32.500 -0.007 0.000 1.172 234 K HN 0.581 nan 8.250 nan 0.000 0.401 235 R N 0.729 121.219 120.500 -0.017 0.000 2.787 235 R HA 0.638 4.978 4.340 0.000 0.000 0.271 235 R C 0.007 176.287 176.300 -0.034 0.000 0.993 235 R CA -0.220 55.865 56.100 -0.025 0.000 0.993 235 R CB 1.051 31.334 30.300 -0.028 0.000 1.155 235 R HN 0.529 nan 8.270 nan 0.000 0.486 236 K N 2.463 122.838 120.400 -0.041 0.000 2.382 236 K HA 0.123 4.443 4.320 0.000 0.000 0.275 236 K C -0.032 176.522 176.600 -0.075 0.000 1.009 236 K CA -0.004 56.253 56.287 -0.049 0.000 0.970 236 K CB 0.099 nan 32.500 nan 0.000 0.934 236 K HN 0.668 nan 8.250 nan 0.000 0.479 237 R N 1.842 122.299 120.500 -0.072 0.000 2.404 237 R HA 0.083 4.423 4.340 0.000 0.000 0.315 237 R C 0.412 176.609 176.300 -0.172 0.000 1.032 237 R CA -0.052 55.986 56.100 -0.103 0.000 0.992 237 R CB 0.233 30.506 30.300 -0.046 0.000 0.959 237 R HN 0.721 nan 8.270 nan 0.000 0.428 238 R N 0.427 120.720 120.500 -0.345 0.000 2.817 238 R HA -0.087 4.253 4.340 0.000 0.000 0.264 238 R C 1.235 177.336 176.300 -0.332 0.000 1.009 238 R CA 1.283 57.089 56.100 -0.491 0.000 1.133 238 R CB 0.518 30.184 30.300 -1.057 0.000 1.013 238 R HN 0.809 nan 8.270 nan 0.000 0.453 239 T N -2.844 111.622 114.554 -0.148 0.000 3.105 239 T HA 0.056 4.406 4.350 0.000 0.000 0.257 239 T C 0.658 175.354 174.700 -0.007 0.000 0.949 239 T CA -0.101 61.999 62.100 0.000 0.000 0.959 239 T CB 0.171 69.012 68.868 -0.046 0.000 1.205 239 T HN 0.346 nan 8.240 nan 0.000 0.496 240 S N 1.194 116.897 115.700 0.005 0.000 2.516 240 S HA 0.439 4.909 4.470 0.000 0.000 0.282 240 S C -0.312 174.428 174.600 0.232 0.000 1.286 240 S CA -0.770 57.443 58.200 0.021 0.000 1.066 240 S CB -0.790 62.426 63.200 0.026 0.000 0.884 240 S HN 0.352 nan 8.310 nan 0.000 0.491 241 F N 3.092 123.142 119.950 0.168 0.000 2.459 241 F HA 0.295 4.822 4.527 0.000 0.000 0.346 241 F C 1.477 177.327 175.800 0.083 0.000 1.128 241 F CA -0.293 57.755 58.000 0.081 0.000 1.268 241 F CB 1.113 40.079 39.000 -0.056 0.000 1.161 241 F HN 0.601 nan 8.300 nan 0.000 0.583 242 T N 0.001 114.735 114.554 0.300 0.000 2.924 242 T HA 0.351 4.701 4.350 0.000 0.000 0.291 242 T C -2.220 172.496 174.700 0.027 0.000 1.045 242 T CA -2.245 59.944 62.100 0.148 0.000 1.015 242 T CB 2.042 71.001 68.868 0.152 0.000 1.103 242 T HN 0.155 nan 8.240 nan 0.000 0.496 243 P HA -0.090 nan 4.420 nan 0.000 0.216 243 P C 2.174 179.427 177.300 -0.078 0.000 1.153 243 P CA 2.299 65.372 63.100 -0.044 0.000 0.858 243 P CB -0.226 31.464 31.700 -0.018 0.000 0.789 244 Q N -0.243 119.532 119.800 -0.042 0.000 2.096 244 Q HA -0.163 4.177 4.340 0.000 0.000 0.204 244 Q C 2.310 178.246 176.000 -0.106 0.000 0.982 244 Q CA 2.339 58.111 55.803 -0.052 0.000 0.850 244 Q CB -1.905 nan 28.738 nan 0.000 0.901 244 Q HN 0.313 nan 8.270 nan 0.000 0.422 245 A N 1.398 124.153 122.820 -0.108 0.000 1.858 245 A HA -0.051 4.269 4.320 0.000 0.000 0.216 245 A C 2.374 179.652 177.584 -0.511 0.000 1.190 245 A CA 2.009 53.891 52.037 -0.260 0.000 0.617 245 A CB -0.703 18.125 19.000 -0.286 0.000 0.827 245 A HN 1.167 nan 8.150 nan 0.000 0.443 246 I N -2.448 117.783 120.570 -0.565 0.000 2.454 246 I HA -0.175 3.995 4.170 0.000 0.000 0.254 246 I C 2.024 177.879 176.117 -0.436 0.000 1.156 246 I CA 2.333 63.222 61.300 -0.686 0.000 1.433 246 I CB -0.483 37.217 38.000 -0.499 0.000 1.082 246 I HN 0.461 nan 8.210 nan 0.000 0.432 247 E N 1.614 121.645 120.200 -0.282 0.000 2.072 247 E HA -0.158 4.192 4.350 0.000 0.000 0.191 247 E C 2.347 178.817 176.600 -0.216 0.000 0.985 247 E CA 1.353 57.639 56.400 -0.189 0.000 0.801 247 E CB -0.072 29.550 29.700 -0.129 0.000 0.750 247 E HN 0.649 nan 8.360 nan 0.000 0.452 248 A N 0.902 123.566 122.820 -0.259 0.000 1.858 248 A HA -0.170 4.150 4.320 0.000 0.000 0.216 248 A C 2.181 179.584 177.584 -0.301 0.000 1.190 248 A CA 1.189 53.056 52.037 -0.284 0.000 0.617 248 A CB -0.843 18.020 19.000 -0.228 0.000 0.827 248 A HN 0.286 nan 8.150 nan 0.000 0.443 249 L N -0.049 120.926 121.223 -0.413 0.000 2.051 249 L HA -0.280 4.060 4.340 0.000 0.000 0.214 249 L C 2.400 179.061 176.870 -0.347 0.000 1.076 249 L CA 1.531 56.016 54.840 -0.591 0.000 0.758 249 L CB -0.650 40.394 42.059 -1.693 0.000 0.890 249 L HN 0.435 nan 8.230 nan 0.000 0.433 250 N N -0.220 118.339 118.700 -0.236 0.000 2.188 250 N HA -0.114 4.626 4.740 0.000 0.000 0.184 250 N C 1.890 177.497 175.510 0.161 0.000 1.018 250 N CA 1.388 54.502 53.050 0.107 0.000 0.858 250 N CB -0.176 38.347 38.487 0.060 0.000 0.989 250 N HN 0.330 nan 8.380 nan 0.000 0.426 251 A N 0.691 123.519 122.820 0.013 0.000 1.883 251 A HA -0.185 4.135 4.320 0.000 0.000 0.217 251 A C 2.001 179.646 177.584 0.101 0.000 1.186 251 A CA 1.212 53.245 52.037 -0.008 0.000 0.624 251 A CB -1.214 17.691 19.000 -0.158 0.000 0.822 251 A HN 0.403 nan 8.150 nan 0.000 0.444 252 Y N -2.404 117.992 120.300 0.160 0.000 2.207 252 Y HA -0.255 4.295 4.550 0.000 0.000 0.287 252 Y C 2.246 178.387 175.900 0.402 0.000 1.156 252 Y CA 1.338 59.598 58.100 0.267 0.000 1.182 252 Y CB -0.275 38.408 38.460 0.372 0.000 0.979 252 Y HN 0.437 nan 8.280 nan 0.000 0.521 253 F N 1.042 121.270 119.950 0.464 0.000 2.206 253 F HA -0.140 4.387 4.527 0.000 0.000 0.298 253 F C 2.421 178.369 175.800 0.248 0.000 1.090 253 F CA 1.705 59.955 58.000 0.416 0.000 1.323 253 F CB -0.740 38.425 39.000 0.274 0.000 1.028 253 F HN 0.085 nan 8.300 nan 0.000 0.492 254 E N 0.716 121.064 120.200 0.246 0.000 2.153 254 E HA -0.175 4.175 4.350 0.000 0.000 0.194 254 E C 1.986 178.608 176.600 0.037 0.000 0.988 254 E CA 1.946 58.407 56.400 0.101 0.000 0.811 254 E CB -1.268 28.500 29.700 0.113 0.000 0.746 254 E HN 0.507 nan 8.360 nan 0.000 0.466 255 K N -0.216 120.239 120.400 0.091 0.000 2.367 255 K HA 0.255 4.575 4.320 0.000 0.000 0.194 255 K C 0.703 177.333 176.600 0.050 0.000 1.027 255 K CA 0.532 56.863 56.287 0.073 0.000 1.075 255 K CB -0.058 32.510 32.500 0.114 0.000 0.845 255 K HN 0.506 nan 8.250 nan 0.000 0.529 256 N N -0.346 118.374 118.700 0.034 0.000 3.151 256 N HA 0.103 4.843 4.740 0.000 0.000 0.219 256 N C -2.822 172.648 175.510 -0.066 0.000 1.434 256 N CA -1.059 51.987 53.050 -0.006 0.000 0.767 256 N CB 1.741 40.248 38.487 0.032 0.000 1.564 256 N HN -0.160 nan 8.380 nan 0.000 0.612 257 P HA -0.001 nan 4.420 nan 0.000 0.217 257 P C -0.023 177.266 177.300 -0.018 0.000 1.151 257 P CA 0.662 63.409 63.100 -0.589 0.000 0.828 257 P CB 0.508 31.886 31.700 -0.537 0.000 0.788 258 L N -0.010 121.197 121.223 -0.027 0.000 2.599 258 L HA 0.376 4.716 4.340 0.000 0.000 0.241 258 L C -2.490 174.354 176.870 -0.043 0.000 1.207 258 L CA -1.661 53.188 54.840 0.016 0.000 0.987 258 L CB 0.521 42.581 42.059 0.003 0.000 1.318 258 L HN -0.125 nan 8.230 nan 0.000 0.458 259 P HA 0.071 nan 4.420 nan 0.000 0.268 259 P C 0.356 177.580 177.300 -0.127 0.000 1.205 259 P CA 0.182 63.162 63.100 -0.200 0.000 0.771 259 P CB 0.529 31.959 31.700 -0.450 0.000 0.858 260 T N -1.263 113.228 114.554 -0.106 0.000 2.868 260 T HA 0.273 4.623 4.350 0.000 0.000 0.292 260 T C 1.708 176.357 174.700 -0.086 0.000 1.028 260 T CA -0.054 62.002 62.100 -0.073 0.000 1.059 260 T CB 0.699 69.533 68.868 -0.056 0.000 0.991 260 T HN 0.427 nan 8.240 nan 0.000 0.531 261 G N -0.244 108.522 108.800 -0.057 0.000 2.450 261 G HA2 -0.231 3.729 3.960 0.000 0.000 0.220 261 G HA3 -0.231 3.729 3.960 0.000 0.000 0.220 261 G C 1.341 176.207 174.900 -0.058 0.000 1.130 261 G CA 0.939 46.009 45.100 -0.051 0.000 0.760 261 G HN 0.891 nan 8.290 nan 0.000 0.557 262 Q N 0.183 119.950 119.800 -0.055 0.000 2.079 262 Q HA -0.109 4.231 4.340 0.000 0.000 0.200 262 Q C 2.307 178.261 176.000 -0.075 0.000 0.974 262 Q CA 1.556 57.329 55.803 -0.051 0.000 0.840 262 Q CB -0.180 28.534 28.738 -0.039 0.000 0.898 262 Q HN 0.609 nan 8.270 nan 0.000 0.430 263 E N 0.341 120.479 120.200 -0.104 0.000 2.110 263 E HA -0.163 4.187 4.350 0.000 0.000 0.193 263 E C 1.988 178.463 176.600 -0.208 0.000 0.988 263 E CA 1.259 57.567 56.400 -0.154 0.000 0.804 263 E CB -0.054 29.540 29.700 -0.176 0.000 0.745 263 E HN 0.427 nan 8.360 nan 0.000 0.458 264 I N 0.882 121.337 120.570 -0.191 0.000 2.252 264 I HA -0.263 3.907 4.170 0.000 0.000 0.245 264 I C 2.800 178.861 176.117 -0.092 0.000 1.102 264 I CA 1.534 62.728 61.300 -0.177 0.000 1.385 264 I CB -0.404 37.522 38.000 -0.122 0.000 1.064 264 I HN 0.252 nan 8.210 nan 0.000 0.414 265 T N -0.399 114.118 114.554 -0.063 0.000 2.777 265 T HA -0.059 4.291 4.350 0.000 0.000 0.266 265 T C 1.243 175.924 174.700 -0.032 0.000 1.040 265 T CA 1.078 63.160 62.100 -0.029 0.000 1.141 265 T CB -0.762 68.094 68.868 -0.020 0.000 0.868 265 T HN 0.411 nan 8.240 nan 0.000 0.444 269 K N 0.836 121.275 120.400 0.065 0.000 2.032 269 K HA -0.247 4.073 4.320 0.000 0.000 0.209 269 K C 1.798 178.443 176.600 0.075 0.000 1.048 269 K CA 2.395 58.717 56.287 0.057 0.000 0.927 269 K CB -0.099 32.421 32.500 0.033 0.000 0.712 269 K HN 0.583 nan 8.250 nan 0.000 0.441 270 E N 0.511 120.765 120.200 0.090 0.000 2.274 270 E HA -0.134 4.216 4.350 0.000 0.000 0.194 270 E C 1.720 178.406 176.600 0.142 0.000 0.996 270 E CA 1.026 57.490 56.400 0.108 0.000 0.840 270 E CB -0.347 29.428 29.700 0.125 0.000 0.772 270 E HN 0.367 nan 8.360 nan 0.000 0.491 271 L N -0.020 121.318 121.223 0.191 0.000 2.418 271 L HA 0.106 4.446 4.340 0.000 0.000 0.218 271 L C 0.427 177.459 176.870 0.271 0.000 1.125 271 L CA 0.505 55.504 54.840 0.266 0.000 0.835 271 L CB -0.466 41.790 42.059 0.329 0.000 0.953 271 L HN 0.243 nan 8.230 nan 0.000 0.454 272 N N -0.865 117.930 118.700 0.158 0.000 2.735 272 N HA -0.269 4.471 4.740 0.000 0.000 0.248 272 N C -0.862 174.629 175.510 -0.032 0.000 1.083 272 N CA 0.555 53.633 53.050 0.048 0.000 0.703 272 N CB -1.306 37.170 38.487 -0.018 0.000 1.005 272 N HN 0.253 nan 8.380 nan 0.000 0.550 273 Y N 0.218 120.554 120.300 0.061 0.000 2.487 273 Y HA 0.329 4.879 4.550 0.000 0.000 0.337 273 Y C 0.761 176.687 175.900 0.045 0.000 1.076 273 Y CA -0.902 57.236 58.100 0.063 0.000 1.115 273 Y CB 0.885 39.420 38.460 0.124 0.000 1.235 273 Y HN 0.069 nan 8.280 nan 0.000 0.468 274 D N 2.089 122.582 120.400 0.155 0.000 2.548 274 D HA -0.116 4.524 4.640 0.000 0.000 0.231 274 D C 1.186 177.565 176.300 0.131 0.000 1.142 274 D CA 0.537 54.596 54.000 0.098 0.000 0.866 274 D CB 0.763 41.599 40.800 0.059 0.000 1.190 274 D HN 0.734 nan 8.370 nan 0.000 0.469 275 R N 2.568 123.122 120.500 0.090 0.000 2.066 275 R HA -0.141 4.199 4.340 0.000 0.000 0.232 275 R C 1.719 178.082 176.300 0.104 0.000 1.131 275 R CA 0.995 57.150 56.100 0.091 0.000 0.955 275 R CB 0.054 30.387 30.300 0.055 0.000 0.851 275 R HN 0.474 nan 8.270 nan 0.000 0.432 276 E N 0.274 120.523 120.200 0.082 0.000 2.097 276 E HA -0.172 4.178 4.350 0.000 0.000 0.196 276 E C 2.034 178.702 176.600 0.115 0.000 1.000 276 E CA 1.342 57.792 56.400 0.084 0.000 0.804 276 E CB -0.301 29.431 29.700 0.054 0.000 0.740 276 E HN 0.200 nan 8.360 nan 0.000 0.454 277 V N 0.728 120.703 119.914 0.103 0.000 2.282 277 V HA -0.264 3.856 4.120 0.000 0.000 0.249 277 V C 2.572 178.821 176.094 0.258 0.000 1.057 277 V CA 1.618 63.977 62.300 0.097 0.000 1.032 277 V CB -0.548 31.274 31.823 -0.001 0.000 0.645 277 V HN 0.081 nan 8.190 nan 0.000 0.447 278 V N 0.763 120.844 119.914 0.278 0.000 2.307 278 V HA -0.261 3.859 4.120 0.000 0.000 0.245 278 V C 2.617 178.991 176.094 0.467 0.000 1.045 278 V CA 2.477 65.002 62.300 0.374 0.000 1.024 278 V CB -0.866 31.121 31.823 0.274 0.000 0.651 278 V HN 0.704 nan 8.190 nan 0.000 0.449 279 R N 0.368 121.048 120.500 0.300 0.000 2.092 279 R HA -0.106 4.234 4.340 0.000 0.000 0.231 279 R C 1.996 178.471 176.300 0.291 0.000 1.119 279 R CA 1.957 58.216 56.100 0.265 0.000 0.970 279 R CB -0.845 29.538 30.300 0.139 0.000 0.864 279 R HN 0.310 nan 8.270 nan 0.000 0.440 280 V N 0.186 120.248 119.914 0.246 0.000 2.427 280 V HA -0.184 3.936 4.120 0.000 0.000 0.248 280 V C 2.105 178.334 176.094 0.226 0.000 1.051 280 V CA 1.791 64.206 62.300 0.192 0.000 1.048 280 V CB -0.806 31.101 31.823 0.141 0.000 0.666 280 V HN 0.525 nan 8.190 nan 0.000 0.456 281 W N 0.423 121.813 121.300 0.150 0.000 2.318 281 W HA -0.254 4.406 4.660 0.000 0.000 0.313 281 W C 2.176 178.674 176.519 -0.035 0.000 1.221 281 W CA 1.868 59.256 57.345 0.071 0.000 1.266 281 W CB -0.453 29.065 29.460 0.098 0.000 1.150 281 W HN 0.238 nan 8.180 nan 0.000 0.496 282 F N 0.401 120.525 119.950 0.289 0.000 2.113 282 F HA -0.239 4.288 4.527 0.000 0.000 0.297 282 F C 3.076 178.852 175.800 -0.041 0.000 1.103 282 F CA 2.231 60.305 58.000 0.123 0.000 1.248 282 F CB -1.304 37.894 39.000 0.329 0.000 0.999 282 F HN -0.074 nan 8.300 nan 0.000 0.475 283 S N 0.485 116.303 115.700 0.197 0.000 2.365 283 S HA -0.259 4.211 4.470 0.000 0.000 0.225 283 S C 2.048 176.631 174.600 -0.028 0.000 1.039 283 S CA 2.080 60.333 58.200 0.089 0.000 1.033 283 S CB -0.480 62.770 63.200 0.083 0.000 0.887 283 S HN 0.365 nan 8.310 nan 0.000 0.447 284 N N 1.261 119.890 118.700 -0.117 0.000 2.216 284 N HA -0.031 4.709 4.740 0.000 0.000 0.183 284 N C 1.876 177.198 175.510 -0.313 0.000 1.017 284 N CA 1.217 54.156 53.050 -0.186 0.000 0.861 284 N CB -0.735 37.636 38.487 -0.193 0.000 0.986 284 N HN 0.425 nan 8.380 nan 0.000 0.428 285 R N 1.743 121.898 120.500 -0.575 0.000 2.091 285 R HA 0.004 4.344 4.340 0.000 0.000 0.238 285 R C 1.990 178.035 176.300 -0.425 0.000 1.136 285 R CA 1.207 56.813 56.100 -0.822 0.000 0.959 285 R CB -0.389 28.889 30.300 -1.704 0.000 0.856 285 R HN 0.018 nan 8.270 nan 0.000 0.437 286 R N 1.121 121.533 120.500 -0.146 0.000 2.092 286 R HA -0.080 4.260 4.340 0.000 0.000 0.226 286 R C 0.865 177.160 176.300 -0.008 0.000 1.140 286 R CA 1.405 57.551 56.100 0.077 0.000 0.910 286 R CB -1.155 29.229 30.300 0.139 0.000 0.822 286 R HN 0.605 nan 8.270 nan 0.000 0.433 287 Q N 0.000 119.783 119.800 -0.028 0.000 2.315 287 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 287 Q CA 0.000 55.783 55.803 -0.034 0.000 1.022 287 Q CB 0.000 28.721 28.738 -0.028 0.000 1.108 287 Q HN 0.000 nan 8.270 nan 0.000 0.481