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_I 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 0.000 175.512 175.510 0.004 0.000 1.280 143 N CA 0.000 53.051 53.050 0.003 0.000 0.885 143 N CB 0.000 38.490 38.487 0.006 0.000 1.341 146 E N 1.317 121.538 120.200 0.036 0.000 2.055 146 E HA -0.202 4.148 4.350 -0.000 0.000 0.209 146 E C 2.037 178.688 176.600 0.086 0.000 1.036 146 E CA 2.196 58.627 56.400 0.051 0.000 0.849 146 E CB -0.209 29.507 29.700 0.027 0.000 0.767 146 E HN 0.561 nan 8.360 nan 0.000 0.461 147 I N -1.923 118.685 120.570 0.063 0.000 3.030 147 I HA 0.050 4.220 4.170 -0.000 0.000 0.270 147 I C 2.542 178.707 176.117 0.080 0.000 1.211 147 I CA 0.517 61.874 61.300 0.096 0.000 1.479 147 I CB -0.330 37.690 38.000 0.033 0.000 1.105 147 I HN -0.067 nan 8.210 nan 0.000 0.447 148 R N 1.586 122.104 120.500 0.030 0.000 2.096 148 R HA -0.228 4.112 4.340 -0.000 0.000 0.235 148 R C 2.245 178.574 176.300 0.049 0.000 1.127 148 R CA 1.953 58.057 56.100 0.007 0.000 0.968 148 R CB -0.089 30.211 30.300 0.001 0.000 0.861 148 R HN 0.377 nan 8.270 nan 0.000 0.440 149 E N -0.084 120.170 120.200 0.089 0.000 2.072 149 E HA -0.180 4.170 4.350 -0.000 0.000 0.190 149 E C 1.545 178.241 176.600 0.161 0.000 0.982 149 E CA 1.304 57.768 56.400 0.105 0.000 0.803 149 E CB -0.427 29.336 29.700 0.105 0.000 0.755 149 E HN 0.378 nan 8.360 nan 0.000 0.453 150 F N 0.600 120.600 119.950 0.082 0.000 2.146 150 F HA -0.052 4.475 4.527 -0.000 0.000 0.298 150 F C 1.993 177.928 175.800 0.224 0.000 1.096 150 F CA 1.598 59.691 58.000 0.154 0.000 1.275 150 F CB -0.565 38.535 39.000 0.167 0.000 1.008 150 F HN 0.119 nan 8.300 nan 0.000 0.480 151 A N 0.541 123.506 122.820 0.242 0.000 1.851 151 A HA -0.239 4.081 4.320 -0.000 0.000 0.216 151 A C 2.144 179.791 177.584 0.105 0.000 1.195 151 A CA 2.083 54.186 52.037 0.110 0.000 0.622 151 A CB -0.843 18.052 19.000 -0.174 0.000 0.831 151 A HN 0.320 nan 8.150 nan 0.000 0.444 152 K N 0.605 121.038 120.400 0.055 0.000 2.034 152 K HA -0.139 4.181 4.320 -0.000 0.000 0.214 152 K C 1.757 178.379 176.600 0.038 0.000 1.051 152 K CA 1.954 58.267 56.287 0.043 0.000 0.931 152 K CB -0.600 31.918 32.500 0.030 0.000 0.715 152 K HN 0.609 nan 8.250 nan 0.000 0.446 153 N N -0.667 118.041 118.700 0.014 0.000 2.453 153 N HA -0.129 4.611 4.740 -0.000 0.000 0.183 153 N C 1.610 177.087 175.510 -0.054 0.000 1.041 153 N CA 0.613 53.649 53.050 -0.023 0.000 0.900 153 N CB -0.097 38.375 38.487 -0.025 0.000 0.961 153 N HN 0.097 nan 8.380 nan 0.000 0.443 154 F N 2.408 122.223 119.950 -0.226 0.000 2.084 154 F HA -0.096 4.431 4.527 -0.000 0.000 0.296 154 F C 2.493 178.262 175.800 -0.053 0.000 1.111 154 F CA 1.334 59.208 58.000 -0.210 0.000 1.224 154 F CB -0.146 38.721 39.000 -0.222 0.000 0.991 154 F HN -0.199 nan 8.300 nan 0.000 0.471 155 K N 0.503 120.972 120.400 0.114 0.000 2.020 155 K HA -0.223 4.097 4.320 -0.000 0.000 0.212 155 K C 2.103 178.669 176.600 -0.057 0.000 1.050 155 K CA 2.296 58.608 56.287 0.041 0.000 0.929 155 K CB -0.473 32.081 32.500 0.090 0.000 0.714 155 K HN 0.343 nan 8.250 nan 0.000 0.443 156 I N 0.674 121.219 120.570 -0.042 0.000 2.069 156 I HA -0.361 3.809 4.170 -0.000 0.000 0.237 156 I C 2.569 178.630 176.117 -0.092 0.000 1.053 156 I CA 1.510 62.779 61.300 -0.052 0.000 1.311 156 I CB -0.322 37.658 38.000 -0.034 0.000 1.030 156 I HN 0.199 nan 8.210 nan 0.000 0.398 157 R N -0.012 120.409 120.500 -0.132 0.000 2.117 157 R HA -0.216 4.124 4.340 -0.000 0.000 0.243 157 R C 2.470 178.650 176.300 -0.200 0.000 1.143 157 R CA 1.403 57.406 56.100 -0.163 0.000 0.968 157 R CB -0.418 29.765 30.300 -0.194 0.000 0.863 157 R HN 0.391 nan 8.270 nan 0.000 0.444 158 R N 0.810 121.137 120.500 -0.289 0.000 2.057 158 R HA -0.065 4.275 4.340 -0.000 0.000 0.229 158 R C 2.368 178.605 176.300 -0.105 0.000 1.136 158 R CA 1.156 57.112 56.100 -0.240 0.000 0.952 158 R CB -0.222 29.883 30.300 -0.325 0.000 0.848 158 R HN 0.178 nan 8.270 nan 0.000 0.430 159 L N 0.331 121.503 121.223 -0.084 0.000 2.027 159 L HA -0.083 4.257 4.340 -0.000 0.000 0.206 159 L C 1.525 178.373 176.870 -0.038 0.000 1.074 159 L CA 1.001 55.816 54.840 -0.041 0.000 0.745 159 L CB -0.250 41.792 42.059 -0.028 0.000 0.898 159 L HN 0.045 nan 8.230 nan 0.000 0.433 160 S N 0.307 115.977 115.700 -0.050 0.000 3.305 160 S HA 0.145 4.615 4.470 -0.000 0.000 0.248 160 S C 0.710 175.281 174.600 -0.047 0.000 1.288 160 S CA 0.316 58.490 58.200 -0.043 0.000 1.249 160 S CB -0.110 63.062 63.200 -0.047 0.000 1.116 160 S HN 0.225 nan 8.310 nan 0.000 0.465 161 L N -0.751 120.449 121.223 -0.037 0.000 4.757 161 L HA 0.264 4.604 4.340 -0.000 0.000 0.477 161 L C 0.953 177.818 176.870 -0.008 0.000 0.932 161 L CA 0.755 55.576 54.840 -0.031 0.000 1.868 161 L CB -0.185 41.848 42.059 -0.043 0.000 1.883 161 L HN 0.400 nan 8.230 nan 0.000 0.620 162 G N 1.373 110.168 108.800 -0.007 0.000 2.225 162 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.264 162 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.264 162 G C -0.134 174.778 174.900 0.020 0.000 1.060 162 G CA 0.543 45.646 45.100 0.005 0.000 0.833 162 G HN 0.198 nan 8.290 nan 0.000 0.498 163 L N 0.932 122.168 121.223 0.022 0.000 2.329 163 L HA 0.636 4.976 4.340 -0.000 0.000 0.279 163 L C 1.145 178.033 176.870 0.031 0.000 1.014 163 L CA -0.542 54.325 54.840 0.045 0.000 0.814 163 L CB 1.931 44.044 42.059 0.090 0.000 1.257 163 L HN 0.371 nan 8.230 nan 0.000 0.424 164 T N -1.509 113.065 114.554 0.034 0.000 2.913 164 T HA 0.194 4.544 4.350 -0.000 0.000 0.287 164 T C 0.799 175.517 174.700 0.030 0.000 1.008 164 T CA -0.625 61.492 62.100 0.029 0.000 1.067 164 T CB 1.607 70.490 68.868 0.026 0.000 0.996 164 T HN 0.621 nan 8.240 nan 0.000 0.513 165 Q N 0.427 120.250 119.800 0.039 0.000 2.082 165 Q HA -0.213 4.127 4.340 -0.000 0.000 0.211 165 Q C 2.511 178.522 176.000 0.018 0.000 1.002 165 Q CA 2.402 58.234 55.803 0.048 0.000 0.868 165 Q CB -0.701 28.075 28.738 0.063 0.000 0.931 165 Q HN 0.974 nan 8.270 nan 0.000 0.414 166 T N -0.824 113.739 114.554 0.015 0.000 2.881 166 T HA -0.178 4.171 4.350 -0.000 0.000 0.270 166 T C 1.669 176.359 174.700 -0.015 0.000 1.068 166 T CA 1.416 63.517 62.100 0.002 0.000 1.131 166 T CB 0.030 68.903 68.868 0.009 0.000 0.871 166 T HN 0.284 nan 8.240 nan 0.000 0.479 167 Q N 0.044 119.841 119.800 -0.006 0.000 2.046 167 Q HA -0.020 4.320 4.340 -0.000 0.000 0.200 167 Q C 2.604 178.564 176.000 -0.066 0.000 0.975 167 Q CA 1.613 57.411 55.803 -0.008 0.000 0.836 167 Q CB -0.330 28.428 28.738 0.034 0.000 0.896 167 Q HN 0.410 nan 8.270 nan 0.000 0.428 168 V N 0.762 120.618 119.914 -0.096 0.000 2.231 168 V HA -0.296 3.824 4.120 -0.000 0.000 0.248 168 V C 2.241 178.074 176.094 -0.434 0.000 1.054 168 V CA 2.153 64.254 62.300 -0.331 0.000 1.015 168 V CB -1.406 30.297 31.823 -0.201 0.000 0.638 168 V HN 0.604 nan 8.190 nan 0.000 0.444 169 G N -0.748 107.922 108.800 -0.216 0.000 2.631 169 G HA2 -0.418 3.542 3.960 -0.000 0.000 0.219 169 G HA3 -0.418 3.542 3.960 -0.000 0.000 0.219 169 G C 1.530 176.342 174.900 -0.146 0.000 1.214 169 G CA 1.226 46.240 45.100 -0.143 0.000 0.785 169 G HN 0.494 nan 8.290 nan 0.000 0.596 170 Q N 1.516 121.252 119.800 -0.107 0.000 2.152 170 Q HA -0.012 4.328 4.340 -0.000 0.000 0.206 170 Q C 1.813 177.740 176.000 -0.121 0.000 0.985 170 Q CA 1.292 57.048 55.803 -0.079 0.000 0.863 170 Q CB -0.715 27.994 28.738 -0.049 0.000 0.904 170 Q HN 0.450 nan 8.270 nan 0.000 0.422 174 A N 1.445 124.273 122.820 0.014 0.000 2.469 174 A HA 0.589 4.909 4.320 -0.000 0.000 0.245 174 A C 1.434 179.020 177.584 0.003 0.000 1.221 174 A CA 0.808 52.840 52.037 -0.008 0.000 0.946 174 A CB 0.419 19.401 19.000 -0.029 0.000 1.049 174 A HN 0.655 nan 8.150 nan 0.000 0.529 175 T N -2.079 112.482 114.554 0.012 0.000 3.631 175 T HA 0.160 4.510 4.350 -0.000 0.000 0.264 175 T C 0.978 175.682 174.700 0.006 0.000 0.974 175 T CA 0.549 62.655 62.100 0.011 0.000 1.143 175 T CB 0.274 69.152 68.868 0.017 0.000 1.149 175 T HN 0.266 nan 8.240 nan 0.000 0.410 176 E N 0.313 120.519 120.200 0.010 0.000 2.715 176 E HA 0.467 4.817 4.350 -0.000 0.000 0.224 176 E C 0.086 176.683 176.600 -0.006 0.000 0.962 176 E CA 0.297 56.698 56.400 0.003 0.000 1.145 176 E CB 1.017 30.722 29.700 0.008 0.000 1.083 176 E HN 0.664 nan 8.360 nan 0.000 0.506 177 G N 2.386 111.180 108.800 -0.010 0.000 2.712 177 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.686 177 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.686 177 G C -2.310 172.579 174.900 -0.018 0.000 1.181 177 G CA -0.592 44.484 45.100 -0.040 0.000 0.762 177 G HN 0.107 nan 8.290 nan 0.000 0.641 178 P HA 0.610 nan 4.420 nan 0.000 0.273 178 P C -0.116 176.974 177.300 -0.351 0.000 1.250 178 P CA 0.291 63.256 63.100 -0.224 0.000 0.793 178 P CB 0.927 32.438 31.700 -0.314 0.000 1.011 179 A N 1.011 123.545 122.820 -0.477 0.000 2.318 179 A HA 0.565 4.885 4.320 -0.000 0.000 0.317 179 A C -1.331 175.939 177.584 -0.524 0.000 1.159 179 A CA -0.580 51.240 52.037 -0.360 0.000 0.799 179 A CB 0.353 19.248 19.000 -0.175 0.000 1.194 179 A HN 0.450 nan 8.150 nan 0.000 0.479 180 Y N 1.958 122.205 120.300 -0.089 0.000 2.342 180 Y HA 0.484 5.034 4.550 -0.000 0.000 0.338 180 Y C 1.005 176.852 175.900 -0.089 0.000 0.965 180 Y CA -0.432 57.608 58.100 -0.100 0.000 1.159 180 Y CB 1.632 40.003 38.460 -0.149 0.000 1.157 180 Y HN 0.715 nan 8.280 nan 0.000 0.486 181 S N 1.813 117.540 115.700 0.044 0.000 2.713 181 S HA 0.114 4.584 4.470 -0.000 0.000 0.283 181 S C 1.153 175.772 174.600 0.030 0.000 1.161 181 S CA -0.737 57.475 58.200 0.020 0.000 0.999 181 S CB 1.692 64.893 63.200 0.001 0.000 1.039 181 S HN 0.783 nan 8.310 nan 0.000 0.548 182 Q N 0.994 120.806 119.800 0.021 0.000 2.096 182 Q HA -0.154 4.186 4.340 -0.000 0.000 0.204 182 Q C 2.018 178.045 176.000 0.044 0.000 0.982 182 Q CA 2.358 58.179 55.803 0.031 0.000 0.850 182 Q CB -0.902 27.851 28.738 0.025 0.000 0.901 182 Q HN 0.806 nan 8.270 nan 0.000 0.422 183 S N -0.244 115.477 115.700 0.035 0.000 2.387 183 S HA -0.172 4.298 4.470 -0.000 0.000 0.230 183 S C 1.898 176.531 174.600 0.055 0.000 1.035 183 S CA 1.506 59.729 58.200 0.039 0.000 1.014 183 S CB -0.302 62.913 63.200 0.025 0.000 0.836 183 S HN 0.566 nan 8.310 nan 0.000 0.466 184 A N 1.722 124.576 122.820 0.057 0.000 1.872 184 A HA 0.052 4.372 4.320 -0.000 0.000 0.214 184 A C 2.049 179.704 177.584 0.118 0.000 1.187 184 A CA 1.288 53.373 52.037 0.080 0.000 0.614 184 A CB -0.609 18.435 19.000 0.073 0.000 0.826 184 A HN 0.563 nan 8.150 nan 0.000 0.442 185 I N -0.106 120.524 120.570 0.100 0.000 2.264 185 I HA -0.184 3.986 4.170 -0.000 0.000 0.248 185 I C 2.677 178.906 176.117 0.187 0.000 1.111 185 I CA 1.737 63.115 61.300 0.131 0.000 1.382 185 I CB -1.468 36.600 38.000 0.113 0.000 1.060 185 I HN 0.376 nan 8.210 nan 0.000 0.418 186 S N 0.958 116.736 115.700 0.131 0.000 2.354 186 S HA -0.181 4.289 4.470 -0.000 0.000 0.219 186 S C 2.200 176.871 174.600 0.119 0.000 1.035 186 S CA 1.238 59.506 58.200 0.115 0.000 1.037 186 S CB -0.094 63.151 63.200 0.076 0.000 0.956 186 S HN 0.307 nan 8.310 nan 0.000 0.428 187 R N -0.341 120.221 120.500 0.103 0.000 2.119 187 R HA -0.156 4.184 4.340 -0.000 0.000 0.246 187 R C 2.103 178.464 176.300 0.102 0.000 1.146 187 R CA 1.809 57.960 56.100 0.085 0.000 0.962 187 R CB -1.130 29.216 30.300 0.078 0.000 0.863 187 R HN 0.571 nan 8.270 nan 0.000 0.442 188 F N 2.002 121.962 119.950 0.017 0.000 1.997 188 F HA -0.216 4.311 4.527 -0.000 0.000 0.296 188 F C 2.326 178.139 175.800 0.021 0.000 1.160 188 F CA 1.734 59.736 58.000 0.004 0.000 1.176 188 F CB -0.410 38.567 39.000 -0.039 0.000 0.964 188 F HN -0.009 nan 8.300 nan 0.000 0.484 189 E N -0.125 120.230 120.200 0.258 0.000 2.197 189 E HA -0.284 4.066 4.350 -0.000 0.000 0.205 189 E C 1.736 178.333 176.600 -0.005 0.000 1.029 189 E CA 1.598 58.094 56.400 0.160 0.000 0.828 189 E CB -0.158 29.703 29.700 0.269 0.000 0.737 189 E HN 0.254 nan 8.360 nan 0.000 0.464 190 K N 0.022 120.423 120.400 0.001 0.000 2.487 190 K HA 0.069 4.389 4.320 -0.000 0.000 0.192 190 K C 0.466 177.024 176.600 -0.070 0.000 1.027 190 K CA 0.083 56.358 56.287 -0.020 0.000 1.054 190 K CB 0.061 32.567 32.500 0.010 0.000 0.824 190 K HN 0.215 nan 8.250 nan 0.000 0.510 191 L N 1.377 122.505 121.223 -0.157 0.000 3.634 191 L HA -0.231 4.109 4.340 -0.000 0.000 0.423 191 L C 0.147 176.963 176.870 -0.090 0.000 1.253 191 L CA 0.461 55.195 54.840 -0.176 0.000 0.885 191 L CB -1.147 40.828 42.059 -0.141 0.000 1.789 191 L HN 0.253 nan 8.230 nan 0.000 0.904 192 D N 1.399 121.764 120.400 -0.058 0.000 2.738 192 D HA 0.373 5.013 4.640 -0.000 0.000 0.246 192 D C 0.201 176.497 176.300 -0.007 0.000 1.270 192 D CA -0.050 53.938 54.000 -0.021 0.000 0.833 192 D CB 0.175 40.975 40.800 -0.001 0.000 1.040 192 D HN 0.568 nan 8.370 nan 0.000 0.487 193 I N -3.536 117.023 120.570 -0.018 0.000 2.894 193 I HA 0.351 4.521 4.170 -0.000 0.000 0.302 193 I C 0.174 176.291 176.117 -0.000 0.000 1.188 193 I CA -0.888 60.416 61.300 0.006 0.000 1.014 193 I CB 1.749 39.775 38.000 0.044 0.000 1.242 193 I HN -0.382 nan 8.210 nan 0.000 0.430 194 T N 4.762 119.322 114.554 0.010 0.000 2.897 194 T HA 0.007 4.357 4.350 -0.000 0.000 0.304 194 T C -1.673 173.032 174.700 0.008 0.000 1.051 194 T CA 0.274 62.379 62.100 0.008 0.000 1.132 194 T CB 0.383 69.259 68.868 0.013 0.000 1.066 194 T HN 0.584 nan 8.240 nan 0.000 0.518 195 P HA -0.025 nan 4.420 nan 0.000 0.216 195 P C 1.711 179.017 177.300 0.011 0.000 1.153 195 P CA 1.509 64.610 63.100 0.001 0.000 0.848 195 P CB 0.044 31.742 31.700 -0.003 0.000 0.787 196 K N 0.331 120.737 120.400 0.011 0.000 2.032 196 K HA -0.183 4.137 4.320 -0.000 0.000 0.209 196 K C 2.252 178.866 176.600 0.023 0.000 1.048 196 K CA 2.432 58.726 56.287 0.012 0.000 0.927 196 K CB -2.060 30.445 32.500 0.008 0.000 0.712 196 K HN 0.416 nan 8.250 nan 0.000 0.441 197 S N 0.229 115.948 115.700 0.032 0.000 2.406 197 S HA 0.164 4.634 4.470 -0.000 0.000 0.228 197 S C 2.492 177.144 174.600 0.087 0.000 1.020 197 S CA 1.017 59.246 58.200 0.049 0.000 0.965 197 S CB -0.318 62.911 63.200 0.048 0.000 0.798 197 S HN 0.780 nan 8.310 nan 0.000 0.488 198 A N 2.284 125.160 122.820 0.094 0.000 1.877 198 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 198 A C 2.355 180.013 177.584 0.124 0.000 1.186 198 A CA 1.616 53.751 52.037 0.163 0.000 0.620 198 A CB -0.952 18.089 19.000 0.068 0.000 0.822 198 A HN 0.645 nan 8.150 nan 0.000 0.443 199 Q N -0.607 119.222 119.800 0.049 0.000 2.181 199 Q HA -0.190 4.150 4.340 -0.000 0.000 0.205 199 Q C 2.390 178.386 176.000 -0.006 0.000 0.980 199 Q CA 2.153 57.960 55.803 0.007 0.000 0.862 199 Q CB -0.456 28.281 28.738 -0.001 0.000 0.905 199 Q HN 0.729 nan 8.270 nan 0.000 0.429 200 K N 1.041 121.450 120.400 0.015 0.000 2.103 200 K HA -0.024 4.296 4.320 -0.000 0.000 0.204 200 K C 1.729 178.324 176.600 -0.007 0.000 1.052 200 K CA 0.900 57.191 56.287 0.007 0.000 0.945 200 K CB -0.646 31.867 32.500 0.022 0.000 0.722 200 K HN 0.175 nan 8.250 nan 0.000 0.443 201 L N -0.176 121.046 121.223 -0.002 0.000 2.068 201 L HA -0.101 4.239 4.340 -0.000 0.000 0.204 201 L C 2.811 179.546 176.870 -0.226 0.000 1.076 201 L CA 0.891 55.672 54.840 -0.099 0.000 0.753 201 L CB -0.084 41.901 42.059 -0.124 0.000 0.910 201 L HN 0.345 nan 8.230 nan 0.000 0.439 202 K N 0.437 120.727 120.400 -0.183 0.000 2.044 202 K HA -0.259 4.061 4.320 -0.000 0.000 0.224 202 K C -0.326 175.988 176.600 -0.475 0.000 1.056 202 K CA 2.569 58.592 56.287 -0.441 0.000 0.962 202 K CB -1.447 30.825 32.500 -0.380 0.000 0.730 202 K HN 0.206 nan 8.250 nan 0.000 0.453 203 P HA -0.131 nan 4.420 nan 0.000 0.216 203 P C 1.603 178.856 177.300 -0.078 0.000 1.150 203 P CA 1.033 64.043 63.100 -0.152 0.000 0.837 203 P CB -0.042 31.605 31.700 -0.088 0.000 0.786 204 V N -1.052 118.804 119.914 -0.096 0.000 2.488 204 V HA -0.143 3.977 4.120 -0.000 0.000 0.246 204 V C 2.021 178.091 176.094 -0.040 0.000 1.046 204 V CA 1.362 63.622 62.300 -0.067 0.000 1.053 204 V CB -1.085 30.671 31.823 -0.111 0.000 0.679 204 V HN -0.045 nan 8.190 nan 0.000 0.458 205 L N 0.067 121.221 121.223 -0.115 0.000 1.976 205 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 205 L C 2.694 179.804 176.870 0.401 0.000 1.071 205 L CA 2.509 57.363 54.840 0.024 0.000 0.746 205 L CB -0.817 41.058 42.059 -0.307 0.000 0.890 205 L HN 0.451 nan 8.230 nan 0.000 0.432 206 E N 0.510 120.960 120.200 0.418 0.000 2.065 206 E HA -0.333 4.017 4.350 -0.000 0.000 0.201 206 E C 2.410 179.194 176.600 0.306 0.000 1.016 206 E CA 2.565 59.262 56.400 0.496 0.000 0.818 206 E CB 0.003 29.831 29.700 0.212 0.000 0.749 206 E HN 0.409 nan 8.360 nan 0.000 0.453 207 K N 0.261 120.782 120.400 0.202 0.000 2.009 207 K HA -0.214 4.106 4.320 -0.000 0.000 0.210 207 K C 1.524 178.247 176.600 0.205 0.000 1.049 207 K CA 1.710 58.092 56.287 0.158 0.000 0.929 207 K CB -1.704 30.869 32.500 0.121 0.000 0.714 207 K HN 0.530 nan 8.250 nan 0.000 0.440 208 W N 0.419 121.790 121.300 0.118 0.000 2.358 208 W HA -0.121 4.539 4.660 -0.000 0.000 0.303 208 W C 1.734 178.386 176.519 0.222 0.000 1.208 208 W CA 1.473 58.927 57.345 0.181 0.000 1.274 208 W CB -0.308 29.218 29.460 0.110 0.000 1.138 208 W HN 0.255 nan 8.180 nan 0.000 0.515 209 L N 1.680 123.120 121.223 0.361 0.000 2.187 209 L HA -0.246 4.094 4.340 -0.000 0.000 0.213 209 L C 1.750 178.550 176.870 -0.117 0.000 1.100 209 L CA 2.030 56.944 54.840 0.123 0.000 0.765 209 L CB -1.024 41.231 42.059 0.327 0.000 0.904 209 L HN -0.015 nan 8.230 nan 0.000 0.437 210 N N -0.208 118.450 118.700 -0.071 0.000 2.173 210 N HA -0.089 4.651 4.740 -0.000 0.000 0.184 210 N C 1.918 177.265 175.510 -0.272 0.000 1.025 210 N CA 1.537 54.514 53.050 -0.122 0.000 0.852 210 N CB -0.543 37.920 38.487 -0.040 0.000 0.998 210 N HN 0.517 nan 8.380 nan 0.000 0.427 211 E N 1.096 121.085 120.200 -0.351 0.000 2.204 211 E HA 0.020 4.370 4.350 -0.000 0.000 0.195 211 E C 1.956 177.923 176.600 -1.055 0.000 0.990 211 E CA 1.266 57.303 56.400 -0.606 0.000 0.821 211 E CB -0.819 28.561 29.700 -0.533 0.000 0.750 211 E HN 0.437 nan 8.360 nan 0.000 0.477 212 A N 1.139 123.405 122.820 -0.925 0.000 1.834 212 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 212 A C 2.169 179.468 177.584 -0.475 0.000 1.203 212 A CA 1.738 53.317 52.037 -0.764 0.000 0.621 212 A CB -0.522 18.006 19.000 -0.787 0.000 0.841 212 A HN 0.541 nan 8.150 nan 0.000 0.446 213 E N -0.502 119.495 120.200 -0.339 0.000 2.331 213 E HA -0.131 4.219 4.350 -0.000 0.000 0.199 213 E C 1.768 178.237 176.600 -0.217 0.000 1.008 213 E CA 0.351 56.619 56.400 -0.221 0.000 0.843 213 E CB -0.107 29.497 29.700 -0.159 0.000 0.761 213 E HN 0.418 nan 8.360 nan 0.000 0.507 214 L N 0.246 121.293 121.223 -0.294 0.000 2.034 214 L HA -0.056 4.284 4.340 -0.000 0.000 0.203 214 L C 1.979 178.697 176.870 -0.254 0.000 1.074 214 L CA 1.470 56.156 54.840 -0.256 0.000 0.748 214 L CB -0.353 41.532 42.059 -0.291 0.000 0.905 214 L HN -0.018 nan 8.230 nan 0.000 0.439 215 R N 0.054 120.334 120.500 -0.365 0.000 2.328 215 R HA -0.122 4.218 4.340 -0.000 0.000 0.207 215 R C 1.698 177.902 176.300 -0.161 0.000 1.056 215 R CA 0.611 56.549 56.100 -0.270 0.000 1.016 215 R CB -0.587 29.504 30.300 -0.349 0.000 0.872 215 R HN 0.404 nan 8.270 nan 0.000 0.471 216 N N 0.122 118.724 118.700 -0.164 0.000 2.251 216 N HA -0.078 4.662 4.740 -0.000 0.000 0.181 216 N C 1.261 176.723 175.510 -0.081 0.000 1.019 216 N CA 1.054 54.044 53.050 -0.101 0.000 0.862 216 N CB 0.173 38.598 38.487 -0.104 0.000 0.992 216 N HN 0.180 nan 8.380 nan 0.000 0.429 217 Q N -0.044 119.700 119.800 -0.093 0.000 2.226 217 Q HA -0.112 4.228 4.340 -0.000 0.000 0.204 217 Q C 1.217 177.180 176.000 -0.061 0.000 0.975 217 Q CA 1.115 56.875 55.803 -0.071 0.000 0.866 217 Q CB 0.054 28.747 28.738 -0.075 0.000 0.915 217 Q HN 0.559 nan 8.270 nan 0.000 0.440 218 E N -0.230 119.927 120.200 -0.070 0.000 2.007 218 E HA -0.012 4.338 4.350 -0.000 0.000 0.204 218 E C 1.065 177.641 176.600 -0.040 0.000 0.933 218 E CA 0.560 56.927 56.400 -0.055 0.000 0.924 218 E CB -0.307 29.355 29.700 -0.063 0.000 0.868 218 E HN 0.286 nan 8.360 nan 0.000 0.535 219 G N -0.419 108.360 108.800 -0.035 0.000 2.582 219 G HA2 0.115 4.075 3.960 -0.000 0.000 0.232 219 G HA3 0.115 4.075 3.960 -0.000 0.000 0.232 219 G C 0.471 175.360 174.900 -0.019 0.000 1.458 219 G CA 0.352 45.439 45.100 -0.021 0.000 1.062 219 G HN 0.271 nan 8.290 nan 0.000 0.566 220 Q N -2.781 117.016 119.800 -0.006 0.000 2.123 220 Q HA 0.163 4.503 4.340 -0.000 0.000 0.244 220 Q C 1.548 177.557 176.000 0.016 0.000 0.769 220 Q CA 0.463 56.266 55.803 0.001 0.000 0.938 220 Q CB 0.464 29.202 28.738 -0.001 0.000 1.170 220 Q HN 0.482 nan 8.270 nan 0.000 0.469 221 Q N -0.975 118.834 119.800 0.016 0.000 2.194 221 Q HA 0.266 4.606 4.340 -0.000 0.000 0.214 221 Q C 1.000 177.020 176.000 0.033 0.000 0.838 221 Q CA 0.622 56.442 55.803 0.027 0.000 0.972 221 Q CB 0.693 29.444 28.738 0.021 0.000 1.131 221 Q HN 0.596 nan 8.270 nan 0.000 0.498 222 N N 1.291 120.004 118.700 0.023 0.000 2.290 222 N HA 0.047 4.787 4.740 -0.000 0.000 0.179 222 N C 1.190 176.731 175.510 0.052 0.000 1.016 222 N CA 0.281 53.346 53.050 0.024 0.000 0.871 222 N CB 0.136 nan 38.487 nan 0.000 0.987 222 N HN 0.186 nan 8.380 nan 0.000 0.431 226 F N 1.730 121.694 119.950 0.024 0.000 2.051 226 F HA -0.114 4.413 4.527 -0.000 0.000 0.296 226 F C 1.910 177.777 175.800 0.112 0.000 1.122 226 F CA 2.058 60.080 58.000 0.036 0.000 1.201 226 F CB -0.643 38.339 39.000 -0.029 0.000 0.978 226 F HN -0.009 nan 8.300 nan 0.000 0.472 227 V N 0.432 120.364 119.914 0.030 0.000 2.324 227 V HA -0.112 4.008 4.120 -0.000 0.000 0.250 227 V C 1.809 177.884 176.094 -0.031 0.000 1.060 227 V CA 1.476 63.775 62.300 -0.003 0.000 1.042 227 V CB -1.677 30.216 31.823 0.117 0.000 0.650 227 V HN 0.878 nan 8.190 nan 0.000 0.450 228 G N -0.947 107.857 108.800 0.007 0.000 2.553 228 G HA2 0.162 4.122 3.960 -0.000 0.000 0.242 228 G HA3 0.162 4.122 3.960 -0.000 0.000 0.242 228 G C 0.530 175.434 174.900 0.007 0.000 1.277 228 G CA -0.456 44.646 45.100 0.004 0.000 0.910 228 G HN 1.967 nan 8.290 nan 0.000 0.576 229 G N -0.253 108.547 108.800 0.000 0.000 2.349 229 G HA2 0.269 4.229 3.960 -0.000 0.000 0.223 229 G HA3 0.269 4.229 3.960 -0.000 0.000 0.223 229 G C 0.247 175.151 174.900 0.008 0.000 0.736 229 G CA 1.784 46.884 45.100 0.001 0.000 1.073 229 G HN 1.911 nan 8.290 nan 0.000 0.308 230 E N 0.648 120.854 120.200 0.009 0.000 6.122 230 E HA -0.210 4.140 4.350 -0.000 0.000 0.406 230 E C -0.334 176.275 176.600 0.015 0.000 0.703 230 E CA 0.436 56.843 56.400 0.011 0.000 1.006 230 E CB -0.074 29.632 29.700 0.010 0.000 0.811 230 E HN 0.471 nan 8.360 nan 0.000 0.341 231 P HA -0.266 nan 4.420 nan 0.000 0.216 231 P C -0.089 177.223 177.300 0.020 0.000 0.860 231 P CA 2.263 65.374 63.100 0.018 0.000 1.042 231 P CB 0.017 31.727 31.700 0.016 0.000 0.716 232 S N -4.794 110.917 115.700 0.018 0.000 2.551 232 S HA 0.115 4.585 4.470 -0.000 0.000 0.333 232 S C -0.681 173.929 174.600 0.016 0.000 0.664 232 S CA -1.165 57.047 58.200 0.019 0.000 0.708 232 S CB -0.500 62.714 63.200 0.023 0.000 1.040 232 S HN -0.024 nan 8.310 nan 0.000 0.544 233 K N 2.711 123.121 120.400 0.016 0.000 2.336 233 K HA 0.152 4.472 4.320 -0.000 0.000 0.262 233 K C 0.729 177.337 176.600 0.014 0.000 0.992 233 K CA -0.106 56.190 56.287 0.014 0.000 0.927 233 K CB 0.504 33.013 32.500 0.015 0.000 0.956 233 K HN 0.861 nan 8.250 nan 0.000 0.495 234 K N 1.571 121.978 120.400 0.012 0.000 2.118 234 K HA 0.217 4.537 4.320 -0.000 0.000 0.264 234 K C 0.189 176.796 176.600 0.011 0.000 1.000 234 K CA -0.730 55.563 56.287 0.011 0.000 0.929 234 K CB 1.132 33.638 32.500 0.009 0.000 1.021 234 K HN 0.378 nan 8.250 nan 0.000 0.463 235 R N 1.553 122.060 120.500 0.011 0.000 2.644 235 R HA -0.085 4.255 4.340 -0.000 0.000 0.265 235 R C -0.410 175.897 176.300 0.011 0.000 0.985 235 R CA 0.667 56.774 56.100 0.012 0.000 1.097 235 R CB 0.471 30.777 30.300 0.010 0.000 0.931 235 R HN 0.573 nan 8.270 nan 0.000 0.419 236 K N 4.056 124.465 120.400 0.014 0.000 2.249 236 K HA 0.098 4.418 4.320 -0.000 0.000 0.280 236 K C -0.049 176.556 176.600 0.009 0.000 1.033 236 K CA -0.261 56.034 56.287 0.013 0.000 0.946 236 K CB 0.874 33.386 32.500 0.020 0.000 1.005 236 K HN 0.479 nan 8.250 nan 0.000 0.469 237 R N 2.573 123.075 120.500 0.003 0.000 2.421 237 R HA 0.001 4.341 4.340 -0.000 0.000 0.305 237 R C 0.303 176.598 176.300 -0.010 0.000 1.039 237 R CA 0.032 56.130 56.100 -0.004 0.000 1.003 237 R CB 0.290 30.585 30.300 -0.008 0.000 0.959 237 R HN 0.430 nan 8.270 nan 0.000 0.427 238 R N 2.058 122.553 120.500 -0.008 0.000 2.526 238 R HA -0.105 4.235 4.340 -0.000 0.000 0.319 238 R C 0.319 176.589 176.300 -0.049 0.000 0.888 238 R CA 0.612 56.704 56.100 -0.014 0.000 1.127 238 R CB 0.232 30.530 30.300 -0.003 0.000 0.888 238 R HN 0.626 nan 8.270 nan 0.000 0.410 239 T N 1.011 115.503 114.554 -0.102 0.000 2.904 239 T HA 0.251 4.601 4.350 -0.000 0.000 0.290 239 T C -0.101 174.433 174.700 -0.277 0.000 1.018 239 T CA -0.641 61.331 62.100 -0.213 0.000 1.075 239 T CB 1.396 70.059 68.868 -0.342 0.000 0.986 239 T HN 0.410 nan 8.240 nan 0.000 0.523 240 S N 1.982 117.542 115.700 -0.232 0.000 2.498 240 S HA 0.537 5.007 4.470 -0.000 0.000 0.317 240 S C -0.841 173.687 174.600 -0.120 0.000 1.090 240 S CA -0.623 57.505 58.200 -0.120 0.000 1.089 240 S CB 0.183 63.372 63.200 -0.018 0.000 0.997 240 S HN 0.604 nan 8.310 nan 0.000 0.470 241 F N 2.474 122.471 119.950 0.077 0.000 2.396 241 F HA 0.286 4.813 4.527 -0.000 0.000 0.343 241 F C 1.681 177.537 175.800 0.094 0.000 1.104 241 F CA -0.641 57.396 58.000 0.062 0.000 1.161 241 F CB 0.691 39.625 39.000 -0.111 0.000 1.146 241 F HN 0.467 nan 8.300 nan 0.000 0.522 242 T N 0.947 115.700 114.554 0.332 0.000 2.932 242 T HA 0.066 4.416 4.350 -0.000 0.000 0.312 242 T C -1.886 172.903 174.700 0.148 0.000 1.071 242 T CA -1.345 60.873 62.100 0.196 0.000 1.128 242 T CB 0.882 69.853 68.868 0.171 0.000 0.984 242 T HN 0.324 nan 8.240 nan 0.000 0.549 243 P HA -0.160 nan 4.420 nan 0.000 0.217 243 P C 1.509 178.835 177.300 0.043 0.000 1.151 243 P CA 1.261 64.399 63.100 0.062 0.000 0.849 243 P CB 0.031 31.759 31.700 0.047 0.000 0.787 244 Q N -1.037 118.795 119.800 0.054 0.000 2.123 244 Q HA 0.014 4.354 4.340 -0.000 0.000 0.199 244 Q C 2.254 178.273 176.000 0.031 0.000 0.966 244 Q CA 1.667 57.493 55.803 0.039 0.000 0.845 244 Q CB -1.130 27.636 28.738 0.047 0.000 0.907 244 Q HN 0.186 nan 8.270 nan 0.000 0.439 245 A N 0.483 123.342 122.820 0.067 0.000 1.897 245 A HA -0.099 4.221 4.320 -0.000 0.000 0.215 245 A C 2.037 179.516 177.584 -0.175 0.000 1.181 245 A CA 1.020 53.075 52.037 0.029 0.000 0.620 245 A CB -0.601 18.526 19.000 0.212 0.000 0.821 245 A HN 0.430 nan 8.150 nan 0.000 0.443 246 I N -0.677 119.805 120.570 -0.147 0.000 2.439 246 I HA -0.187 3.983 4.170 -0.000 0.000 0.251 246 I C 2.261 178.265 176.117 -0.189 0.000 1.139 246 I CA 1.841 62.980 61.300 -0.268 0.000 1.438 246 I CB -0.084 37.865 38.000 -0.085 0.000 1.085 246 I HN 0.531 nan 8.210 nan 0.000 0.427 247 E N 1.205 121.349 120.200 -0.094 0.000 2.017 247 E HA -0.256 4.094 4.350 -0.000 0.000 0.193 247 E C 2.154 178.701 176.600 -0.089 0.000 0.997 247 E CA 1.888 58.249 56.400 -0.064 0.000 0.804 247 E CB -0.287 29.395 29.700 -0.031 0.000 0.757 247 E HN 0.529 nan 8.360 nan 0.000 0.448 248 A N 0.599 123.370 122.820 -0.083 0.000 1.948 248 A HA -0.194 4.126 4.320 -0.000 0.000 0.220 248 A C 2.283 179.846 177.584 -0.034 0.000 1.177 248 A CA 1.533 53.542 52.037 -0.047 0.000 0.636 248 A CB -0.800 18.232 19.000 0.053 0.000 0.815 248 A HN 0.365 nan 8.150 nan 0.000 0.449 249 L N 0.267 121.326 121.223 -0.272 0.000 1.961 249 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 249 L C 2.322 179.015 176.870 -0.296 0.000 1.072 249 L CA 1.861 56.334 54.840 -0.611 0.000 0.749 249 L CB -0.670 40.345 42.059 -1.739 0.000 0.889 249 L HN 0.638 nan 8.230 nan 0.000 0.432 250 N N 0.102 118.724 118.700 -0.131 0.000 2.550 250 N HA -0.072 4.668 4.740 -0.000 0.000 0.186 250 N C 1.686 177.306 175.510 0.183 0.000 1.110 250 N CA 0.761 53.921 53.050 0.183 0.000 0.912 250 N CB 0.019 38.600 38.487 0.158 0.000 0.968 250 N HN 0.296 nan 8.380 nan 0.000 0.448 251 A N 1.860 124.711 122.820 0.051 0.000 1.835 251 A HA -0.158 4.162 4.320 -0.000 0.000 0.215 251 A C 1.832 179.437 177.584 0.034 0.000 1.199 251 A CA 1.029 53.055 52.037 -0.020 0.000 0.615 251 A CB -1.230 17.666 19.000 -0.173 0.000 0.838 251 A HN 0.269 nan 8.150 nan 0.000 0.444 252 Y N -1.705 118.674 120.300 0.132 0.000 2.151 252 Y HA -0.266 4.284 4.550 -0.000 0.000 0.284 252 Y C 2.235 178.341 175.900 0.343 0.000 1.166 252 Y CA 1.864 60.092 58.100 0.213 0.000 1.163 252 Y CB -0.542 38.082 38.460 0.274 0.000 0.974 252 Y HN 0.427 nan 8.280 nan 0.000 0.511 253 F N 1.140 121.353 119.950 0.438 0.000 2.095 253 F HA -0.267 4.260 4.527 -0.000 0.000 0.298 253 F C 2.255 178.214 175.800 0.266 0.000 1.104 253 F CA 1.646 59.918 58.000 0.454 0.000 1.232 253 F CB -0.273 38.893 39.000 0.276 0.000 0.987 253 F HN -0.032 nan 8.300 nan 0.000 0.475 254 E N 1.049 121.419 120.200 0.283 0.000 2.035 254 E HA -0.265 4.085 4.350 -0.000 0.000 0.204 254 E C 2.059 178.669 176.600 0.017 0.000 1.025 254 E CA 1.981 58.452 56.400 0.120 0.000 0.835 254 E CB -0.610 29.156 29.700 0.109 0.000 0.764 254 E HN 0.482 nan 8.360 nan 0.000 0.457 255 K N 0.423 120.850 120.400 0.045 0.000 1.975 255 K HA -0.153 4.167 4.320 -0.000 0.000 0.225 255 K C 1.269 177.863 176.600 -0.011 0.000 1.050 255 K CA 1.299 57.601 56.287 0.024 0.000 0.992 255 K CB -0.248 32.286 32.500 0.056 0.000 0.738 255 K HN -0.036 nan 8.250 nan 0.000 0.446 256 N N 0.487 119.198 118.700 0.019 0.000 2.626 256 N HA 0.184 4.924 4.740 -0.000 0.000 0.242 256 N C -2.488 172.967 175.510 -0.091 0.000 1.005 256 N CA -2.316 50.706 53.050 -0.047 0.000 0.905 256 N CB 1.437 39.902 38.487 -0.036 0.000 1.128 256 N HN -0.162 nan 8.380 nan 0.000 0.512 257 P HA 0.050 nan 4.420 nan 0.000 0.231 257 P C -0.287 176.973 177.300 -0.067 0.000 1.158 257 P CA 0.953 63.783 63.100 -0.451 0.000 0.763 257 P CB 0.317 31.675 31.700 -0.569 0.000 0.805 258 L N -0.933 120.225 121.223 -0.109 0.000 2.475 258 L HA 0.364 4.704 4.340 -0.000 0.000 0.253 258 L C -2.546 174.225 176.870 -0.165 0.000 1.483 258 L CA -1.801 52.983 54.840 -0.093 0.000 0.869 258 L CB 1.495 43.524 42.059 -0.050 0.000 1.086 258 L HN -0.229 nan 8.230 nan 0.000 0.514 259 P HA 0.114 nan 4.420 nan 0.000 0.270 259 P C 0.046 177.231 177.300 -0.192 0.000 1.223 259 P CA -0.105 62.810 63.100 -0.308 0.000 0.785 259 P CB 0.524 31.889 31.700 -0.558 0.000 0.923 260 T N -2.290 112.181 114.554 -0.139 0.000 2.899 260 T HA 0.350 4.700 4.350 -0.000 0.000 0.284 260 T C 1.695 176.341 174.700 -0.090 0.000 1.004 260 T CA -0.119 61.927 62.100 -0.091 0.000 1.043 260 T CB 0.804 69.633 68.868 -0.065 0.000 1.013 260 T HN 0.437 nan 8.240 nan 0.000 0.518 261 G N 0.249 109.014 108.800 -0.057 0.000 2.507 261 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.221 261 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.221 261 G C 1.724 176.597 174.900 -0.044 0.000 1.119 261 G CA 1.452 46.527 45.100 -0.042 0.000 0.751 261 G HN 1.123 nan 8.290 nan 0.000 0.574 262 Q N 1.023 120.795 119.800 -0.047 0.000 2.046 262 Q HA -0.090 4.250 4.340 -0.000 0.000 0.200 262 Q C 2.347 178.309 176.000 -0.062 0.000 0.975 262 Q CA 1.936 57.713 55.803 -0.044 0.000 0.836 262 Q CB -0.796 27.920 28.738 -0.037 0.000 0.896 262 Q HN 0.821 nan 8.270 nan 0.000 0.428 263 E N 0.006 120.153 120.200 -0.089 0.000 2.106 263 E HA -0.060 4.290 4.350 -0.000 0.000 0.192 263 E C 2.077 178.585 176.600 -0.154 0.000 0.984 263 E CA 1.097 57.422 56.400 -0.123 0.000 0.806 263 E CB -0.336 29.276 29.700 -0.146 0.000 0.750 263 E HN 0.618 nan 8.360 nan 0.000 0.458 264 I N 1.533 122.014 120.570 -0.148 0.000 2.423 264 I HA -0.235 3.935 4.170 -0.000 0.000 0.254 264 I C 2.548 178.634 176.117 -0.051 0.000 1.151 264 I CA 1.209 62.442 61.300 -0.113 0.000 1.421 264 I CB -0.175 37.778 38.000 -0.079 0.000 1.079 264 I HN 0.157 nan 8.210 nan 0.000 0.431 265 T N -0.222 114.305 114.554 -0.046 0.000 2.896 265 T HA -0.035 4.315 4.350 -0.000 0.000 0.263 265 T C 0.833 175.517 174.700 -0.028 0.000 1.050 265 T CA 0.611 62.699 62.100 -0.020 0.000 1.140 265 T CB -0.039 68.820 68.868 -0.015 0.000 0.877 265 T HN 0.306 nan 8.240 nan 0.000 0.457 269 K N 1.560 121.979 120.400 0.031 0.000 2.063 269 K HA -0.211 4.109 4.320 -0.000 0.000 0.208 269 K C 1.466 178.083 176.600 0.029 0.000 1.048 269 K CA 2.376 58.677 56.287 0.024 0.000 0.928 269 K CB -0.160 32.345 32.500 0.008 0.000 0.713 269 K HN 0.759 nan 8.250 nan 0.000 0.442 270 E N -0.088 120.129 120.200 0.029 0.000 2.478 270 E HA -0.011 4.339 4.350 -0.000 0.000 0.194 270 E C 1.674 178.316 176.600 0.070 0.000 1.045 270 E CA 0.306 56.731 56.400 0.042 0.000 0.868 270 E CB 0.011 29.736 29.700 0.043 0.000 0.885 270 E HN 0.287 nan 8.360 nan 0.000 0.505 271 L N -0.005 121.280 121.223 0.103 0.000 2.693 271 L HA 0.259 4.599 4.340 -0.000 0.000 0.235 271 L C 0.376 177.332 176.870 0.143 0.000 1.127 271 L CA -0.209 54.738 54.840 0.179 0.000 0.914 271 L CB -0.071 42.152 42.059 0.274 0.000 1.193 271 L HN 0.138 nan 8.230 nan 0.000 0.502 272 N N -0.229 118.507 118.700 0.060 0.000 2.782 272 N HA -0.237 4.503 4.740 -0.000 0.000 0.251 272 N C -0.722 174.676 175.510 -0.186 0.000 1.101 272 N CA 0.761 53.773 53.050 -0.064 0.000 0.764 272 N CB -1.388 37.025 38.487 -0.123 0.000 1.122 272 N HN 0.304 nan 8.380 nan 0.000 0.561 273 Y N 0.468 120.791 120.300 0.038 0.000 2.419 273 Y HA 0.338 4.888 4.550 -0.000 0.000 0.328 273 Y C 0.629 176.556 175.900 0.046 0.000 1.162 273 Y CA -0.688 57.442 58.100 0.050 0.000 1.174 273 Y CB 0.812 39.336 38.460 0.107 0.000 1.228 273 Y HN 0.094 nan 8.280 nan 0.000 0.473 274 D N 0.081 120.597 120.400 0.193 0.000 2.304 274 D HA 0.161 4.801 4.640 -0.000 0.000 0.247 274 D C 0.937 177.324 176.300 0.145 0.000 1.089 274 D CA -0.828 53.248 54.000 0.127 0.000 0.910 274 D CB 0.819 41.667 40.800 0.081 0.000 1.199 274 D HN 0.665 nan 8.370 nan 0.000 0.426 275 R N 1.075 121.638 120.500 0.104 0.000 2.117 275 R HA -0.276 4.064 4.340 -0.000 0.000 0.243 275 R C 1.402 177.772 176.300 0.117 0.000 1.143 275 R CA 1.409 57.569 56.100 0.099 0.000 0.968 275 R CB -0.498 29.838 30.300 0.061 0.000 0.863 275 R HN 0.498 nan 8.270 nan 0.000 0.444 276 E N 1.351 121.614 120.200 0.106 0.000 2.130 276 E HA -0.151 4.199 4.350 -0.000 0.000 0.196 276 E C 1.910 178.600 176.600 0.149 0.000 0.998 276 E CA 1.757 58.222 56.400 0.109 0.000 0.806 276 E CB -0.146 29.607 29.700 0.087 0.000 0.738 276 E HN 0.259 nan 8.360 nan 0.000 0.459 277 V N -0.469 119.551 119.914 0.177 0.000 2.358 277 V HA -0.201 3.919 4.120 -0.000 0.000 0.246 277 V C 2.358 178.629 176.094 0.295 0.000 1.047 277 V CA 1.521 63.961 62.300 0.233 0.000 1.035 277 V CB -0.239 31.734 31.823 0.249 0.000 0.658 277 V HN 0.203 nan 8.190 nan 0.000 0.452 278 V N -0.131 119.933 119.914 0.249 0.000 2.453 278 V HA -0.197 3.923 4.120 -0.000 0.000 0.247 278 V C 2.521 178.844 176.094 0.382 0.000 1.048 278 V CA 2.020 64.477 62.300 0.261 0.000 1.049 278 V CB -0.815 31.116 31.823 0.181 0.000 0.672 278 V HN 0.458 nan 8.190 nan 0.000 0.457 279 R N 0.278 120.939 120.500 0.269 0.000 2.080 279 R HA -0.155 4.185 4.340 -0.000 0.000 0.236 279 R C 2.257 178.720 176.300 0.272 0.000 1.137 279 R CA 1.993 58.237 56.100 0.240 0.000 0.943 279 R CB -0.422 29.963 30.300 0.142 0.000 0.846 279 R HN 0.405 nan 8.270 nan 0.000 0.431 280 V N -0.162 119.888 119.914 0.226 0.000 2.490 280 V HA -0.247 3.873 4.120 -0.000 0.000 0.250 280 V C 1.902 178.109 176.094 0.189 0.000 1.061 280 V CA 1.825 64.234 62.300 0.181 0.000 1.064 280 V CB -0.663 31.250 31.823 0.151 0.000 0.670 280 V HN 0.526 nan 8.190 nan 0.000 0.461 281 W N 0.226 121.571 121.300 0.076 0.000 2.335 281 W HA -0.232 4.428 4.660 -0.000 0.000 0.311 281 W C 2.190 178.637 176.519 -0.120 0.000 1.213 281 W CA 1.804 59.103 57.345 -0.076 0.000 1.274 281 W CB -0.398 28.914 29.460 -0.246 0.000 1.148 281 W HN 0.243 nan 8.180 nan 0.000 0.498 282 F N 1.005 121.145 119.950 0.316 0.000 2.102 282 F HA -0.272 4.255 4.527 -0.000 0.000 0.298 282 F C 2.922 178.745 175.800 0.039 0.000 1.105 282 F CA 2.370 60.518 58.000 0.246 0.000 1.239 282 F CB -1.043 38.156 39.000 0.332 0.000 0.991 282 F HN -0.126 nan 8.300 nan 0.000 0.474 283 S N -0.006 115.820 115.700 0.210 0.000 2.356 283 S HA -0.227 4.243 4.470 -0.000 0.000 0.223 283 S C 1.877 176.461 174.600 -0.027 0.000 1.032 283 S CA 1.425 59.684 58.200 0.100 0.000 1.005 283 S CB -0.788 62.463 63.200 0.085 0.000 0.867 283 S HN 0.333 nan 8.310 nan 0.000 0.449 284 N N 1.526 120.153 118.700 -0.120 0.000 2.104 284 N HA -0.045 4.695 4.740 -0.000 0.000 0.190 284 N C 1.887 177.169 175.510 -0.381 0.000 1.024 284 N CA 0.965 53.877 53.050 -0.230 0.000 0.853 284 N CB -0.524 37.806 38.487 -0.261 0.000 1.008 284 N HN 0.214 nan 8.380 nan 0.000 0.424 285 R N 1.728 121.853 120.500 -0.626 0.000 2.080 285 R HA 0.035 4.375 4.340 -0.000 0.000 0.236 285 R C 2.100 178.161 176.300 -0.398 0.000 1.137 285 R CA 1.295 56.891 56.100 -0.841 0.000 0.943 285 R CB -0.608 28.834 30.300 -1.430 0.000 0.846 285 R HN 0.307 nan 8.270 nan 0.000 0.431 286 R N 0.233 120.692 120.500 -0.069 0.000 2.103 286 R HA -0.183 4.157 4.340 -0.000 0.000 0.242 286 R C 2.314 178.622 176.300 0.014 0.000 1.142 286 R CA 1.888 58.064 56.100 0.125 0.000 0.960 286 R CB -0.443 29.968 30.300 0.184 0.000 0.858 286 R HN 0.475 nan 8.270 nan 0.000 0.439 287 Q N 0.873 120.647 119.800 -0.044 0.000 2.079 287 Q HA -0.140 4.200 4.340 -0.000 0.000 0.200 287 Q C 1.822 177.781 176.000 -0.069 0.000 0.974 287 Q CA 2.144 57.920 55.803 -0.045 0.000 0.840 287 Q CB -0.121 28.588 28.738 -0.048 0.000 0.898 287 Q HN 0.422 nan 8.270 nan 0.000 0.430 288 T N -0.260 114.219 114.554 -0.126 0.000 2.833 288 T HA -0.108 4.242 4.350 -0.000 0.000 0.269 288 T C 1.995 176.635 174.700 -0.100 0.000 1.054 288 T CA 0.741 62.763 62.100 -0.129 0.000 1.135 288 T CB -0.226 68.524 68.868 -0.196 0.000 0.869 288 T HN 0.167 nan 8.240 nan 0.000 0.466 289 L N 1.671 122.835 121.223 -0.098 0.000 2.027 289 L HA 0.099 4.439 4.340 -0.000 0.000 0.206 289 L C 2.923 179.791 176.870 -0.003 0.000 1.074 289 L CA 2.348 57.165 54.840 -0.038 0.000 0.745 289 L CB -1.578 40.497 42.059 0.026 0.000 0.898 289 L HN 0.525 nan 8.230 nan 0.000 0.433 290 K N 0.071 120.473 120.400 0.003 0.000 2.699 290 K HA -0.044 4.276 4.320 -0.000 0.000 0.205 290 K C 0.750 177.347 176.600 -0.004 0.000 1.008 290 K CA 0.662 56.955 56.287 0.009 0.000 1.100 290 K CB -1.102 31.406 32.500 0.014 0.000 0.878 290 K HN 0.442 nan 8.250 nan 0.000 0.496 291 N N 0.708 119.399 118.700 -0.014 0.000 2.416 291 N HA 0.116 4.856 4.740 -0.000 0.000 0.267 291 N C -0.786 174.715 175.510 -0.014 0.000 1.294 291 N CA 0.498 53.538 53.050 -0.017 0.000 0.891 291 N CB 1.176 39.647 38.487 -0.027 0.000 1.238 291 N HN 0.583 nan 8.380 nan 0.000 0.508 292 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 62.097 62.100 -0.005 0.000 1.349 292 T CB 0.000 68.862 68.868 -0.011 0.000 0.612 292 T HN 0.000 nan 8.240 nan 0.000 0.658