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 2v5f_1_A DATA FIRST_RESID 144 DATA SEQUENCE FLTAEDCFEL GKVAYTEADY YHTELWMEQA LRQLDEGEIS TIDKVSVLDY DATA SEQUENCE LSYAVYQQGD LDKALLLTKK LLELDPEHQR ANGNLKYFEY IMAKEKD 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 144 F HA 0.000 nan 4.527 nan 0.000 0.279 144 F C 0.000 175.817 175.800 0.028 0.000 0.967 144 F CA 0.000 58.019 58.000 0.031 0.000 1.383 144 F CB 0.000 39.016 39.000 0.027 0.000 1.145 145 L N 5.837 126.693 121.223 -0.610 0.000 2.313 145 L HA 0.376 4.723 4.340 0.012 0.000 0.282 145 L C 0.750 177.194 176.870 -0.709 0.000 1.092 145 L CA -0.283 54.272 54.840 -0.474 0.000 0.831 145 L CB 1.273 43.156 42.059 -0.293 0.000 1.159 145 L HN 0.758 nan 8.230 nan 0.000 0.442 146 T N -0.239 114.140 114.554 -0.291 0.000 2.788 146 T HA 0.321 4.679 4.350 0.012 0.000 0.280 146 T C 1.314 175.978 174.700 -0.060 0.000 0.984 146 T CA -0.132 61.914 62.100 -0.090 0.000 0.972 146 T CB 1.423 70.320 68.868 0.049 0.000 1.039 146 T HN 0.598 nan 8.240 nan 0.000 0.530 147 A N -0.229 122.609 122.820 0.029 0.000 1.940 147 A HA -0.120 4.207 4.320 0.012 0.000 0.219 147 A C 2.295 179.910 177.584 0.053 0.000 1.176 147 A CA 1.982 54.050 52.037 0.052 0.000 0.631 147 A CB -1.148 17.887 19.000 0.059 0.000 0.814 147 A HN 1.023 nan 8.150 nan 0.000 0.446 148 E N -0.448 119.764 120.200 0.021 0.000 2.107 148 E HA -0.199 4.158 4.350 0.012 0.000 0.191 148 E C 1.180 177.800 176.600 0.034 0.000 0.982 148 E CA 1.070 57.484 56.400 0.023 0.000 0.809 148 E CB -0.111 29.582 29.700 -0.013 0.000 0.756 148 E HN 0.547 nan 8.360 nan 0.000 0.459 149 D N 0.314 120.690 120.400 -0.040 0.000 2.097 149 D HA -0.163 4.484 4.640 0.012 0.000 0.195 149 D C 2.049 178.217 176.300 -0.219 0.000 0.989 149 D CA 1.138 55.058 54.000 -0.133 0.000 0.827 149 D CB -0.538 40.157 40.800 -0.176 0.000 0.966 149 D HN 0.300 nan 8.370 nan 0.000 0.456 150 C N 0.421 119.635 119.300 -0.143 0.000 2.413 150 C HA -0.146 4.322 4.460 0.012 0.000 0.277 150 C C 2.527 177.494 174.990 -0.040 0.000 1.265 150 C CA 0.048 59.013 59.018 -0.089 0.000 1.752 150 C CB -1.305 26.543 27.740 0.180 0.000 1.998 150 C HN 0.290 nan 8.230 nan 0.000 0.489 151 F N 1.798 121.680 119.950 -0.113 0.000 2.206 151 F HA -0.064 4.467 4.527 0.007 0.000 0.298 151 F C 2.394 178.082 175.800 -0.187 0.000 1.090 151 F CA 1.499 59.429 58.000 -0.116 0.000 1.323 151 F CB -0.249 38.702 39.000 -0.082 0.000 1.028 151 F HN 0.124 nan 8.300 nan 0.000 0.492 152 E N 0.668 120.823 120.200 -0.075 0.000 2.106 152 E HA -0.146 4.211 4.350 0.012 0.000 0.192 152 E C 2.383 178.805 176.600 -0.298 0.000 0.984 152 E CA 1.105 57.408 56.400 -0.161 0.000 0.806 152 E CB -0.596 29.054 29.700 -0.083 0.000 0.750 152 E HN 0.462 nan 8.360 nan 0.000 0.458 153 L N 0.140 121.117 121.223 -0.408 0.000 2.056 153 L HA -0.092 4.255 4.340 0.012 0.000 0.207 153 L C 2.467 179.131 176.870 -0.343 0.000 1.078 153 L CA 1.452 55.960 54.840 -0.553 0.000 0.749 153 L CB -0.582 40.711 42.059 -1.276 0.000 0.901 153 L HN 0.180 nan 8.230 nan 0.000 0.433 154 G N -0.661 107.975 108.800 -0.272 0.000 2.422 154 G HA2 -0.255 3.713 3.960 0.012 0.000 0.218 154 G HA3 -0.255 3.713 3.960 0.012 0.000 0.218 154 G C 1.680 176.427 174.900 -0.255 0.000 1.140 154 G CA 0.611 45.656 45.100 -0.091 0.000 0.775 154 G HN 0.257 nan 8.290 nan 0.000 0.545 155 K N -0.110 119.977 120.400 -0.521 0.000 2.103 155 K HA 0.073 4.401 4.320 0.012 0.000 0.204 155 K C 2.433 178.936 176.600 -0.162 0.000 1.052 155 K CA 0.701 56.632 56.287 -0.593 0.000 0.945 155 K CB -0.074 31.960 32.500 -0.776 0.000 0.722 155 K HN 0.154 nan 8.250 nan 0.000 0.443 156 V N 0.988 120.814 119.914 -0.146 0.000 2.488 156 V HA -0.133 3.994 4.120 0.012 0.000 0.246 156 V C 2.273 178.356 176.094 -0.018 0.000 1.046 156 V CA 1.720 63.981 62.300 -0.065 0.000 1.053 156 V CB -0.232 31.537 31.823 -0.090 0.000 0.679 156 V HN 0.450 nan 8.190 nan 0.000 0.458 157 A N -0.899 121.923 122.820 0.005 0.000 1.933 157 A HA -0.284 4.043 4.320 0.012 0.000 0.218 157 A C 2.137 179.737 177.584 0.027 0.000 1.175 157 A CA 2.120 54.192 52.037 0.058 0.000 0.628 157 A CB -0.771 18.338 19.000 0.182 0.000 0.814 157 A HN 0.640 nan 8.150 nan 0.000 0.444 158 Y N 1.473 121.770 120.300 -0.006 0.000 2.114 158 Y HA -0.253 4.308 4.550 0.018 0.000 0.284 158 Y C 3.011 178.944 175.900 0.056 0.000 1.143 158 Y CA 2.745 60.896 58.100 0.085 0.000 1.135 158 Y CB -0.445 38.161 38.460 0.243 0.000 0.980 158 Y HN 0.474 nan 8.280 nan 0.000 0.499 159 T N -2.027 112.583 114.554 0.094 0.000 2.849 159 T HA -0.223 4.134 4.350 0.012 0.000 0.270 159 T C 1.307 175.950 174.700 -0.096 0.000 1.066 159 T CA 1.761 63.872 62.100 0.018 0.000 1.130 159 T CB -0.494 68.418 68.868 0.072 0.000 0.864 159 T HN 0.516 nan 8.240 nan 0.000 0.481 160 E N 1.277 121.406 120.200 -0.119 0.000 2.485 160 E HA 0.432 4.789 4.350 0.012 0.000 0.194 160 E C 1.203 177.676 176.600 -0.212 0.000 1.098 160 E CA 0.068 56.394 56.400 -0.124 0.000 0.878 160 E CB -0.438 29.218 29.700 -0.072 0.000 0.939 160 E HN 0.676 nan 8.360 nan 0.000 0.503 161 A N 2.631 125.233 122.820 -0.363 0.000 2.315 161 A HA -0.230 4.097 4.320 0.012 0.000 0.286 161 A C 0.234 177.315 177.584 -0.839 0.000 1.388 161 A CA 1.022 52.587 52.037 -0.788 0.000 0.835 161 A CB -1.258 17.443 19.000 -0.498 0.000 1.031 161 A HN 0.279 nan 8.150 nan 0.000 0.372 162 D N -0.830 119.285 120.400 -0.476 0.000 2.468 162 D HA 0.390 5.037 4.640 0.012 0.000 0.218 162 D C 0.760 176.966 176.300 -0.156 0.000 1.155 162 D CA -0.329 53.537 54.000 -0.225 0.000 0.924 162 D CB -0.206 40.619 40.800 0.041 0.000 1.029 162 D HN 0.515 nan 8.370 nan 0.000 0.515 163 Y N 1.900 122.272 120.300 0.121 0.000 2.314 163 Y HA -0.172 4.385 4.550 0.013 0.000 0.293 163 Y C 1.889 177.868 175.900 0.132 0.000 1.129 163 Y CA 0.523 58.714 58.100 0.152 0.000 1.201 163 Y CB -0.391 38.137 38.460 0.113 0.000 0.999 163 Y HN 0.464 nan 8.280 nan 0.000 0.541 164 Y N 0.425 120.772 120.300 0.079 0.000 2.128 164 Y HA -0.333 4.225 4.550 0.014 0.000 0.284 164 Y C 2.395 178.217 175.900 -0.130 0.000 1.154 164 Y CA 1.996 60.048 58.100 -0.080 0.000 1.149 164 Y CB -0.546 37.778 38.460 -0.227 0.000 0.976 164 Y HN 0.153 nan 8.280 nan 0.000 0.505 165 H N -1.268 117.857 119.070 0.092 0.000 2.512 165 H HA -0.004 4.558 4.556 0.011 0.000 0.279 165 H C 2.115 177.496 175.328 0.089 0.000 0.999 165 H CA 1.430 57.483 56.048 0.008 0.000 1.283 165 H CB -0.261 29.617 29.762 0.195 0.000 1.421 165 H HN 0.386 nan 8.280 nan 0.000 0.554 166 T N 0.647 115.347 114.554 0.242 0.000 2.708 166 T HA -0.161 4.196 4.350 0.012 0.000 0.266 166 T C 1.954 176.758 174.700 0.173 0.000 1.037 166 T CA 1.574 63.830 62.100 0.260 0.000 1.146 166 T CB 0.047 69.163 68.868 0.414 0.000 0.865 166 T HN 0.521 nan 8.240 nan 0.000 0.435 167 E N 0.287 120.547 120.200 0.101 0.000 2.077 167 E HA -0.155 4.202 4.350 0.012 0.000 0.193 167 E C 2.054 178.607 176.600 -0.077 0.000 0.989 167 E CA 0.890 57.302 56.400 0.020 0.000 0.800 167 E CB -0.126 29.559 29.700 -0.026 0.000 0.746 167 E HN 0.182 nan 8.360 nan 0.000 0.452 168 L N -0.126 120.961 121.223 -0.226 0.000 2.017 168 L HA -0.116 4.231 4.340 0.012 0.000 0.208 168 L C 2.051 178.758 176.870 -0.272 0.000 1.073 168 L CA 1.719 56.343 54.840 -0.360 0.000 0.745 168 L CB -1.192 40.502 42.059 -0.609 0.000 0.894 168 L HN 0.352 nan 8.230 nan 0.000 0.432 169 W N -1.704 119.578 121.300 -0.031 0.000 2.409 169 W HA -0.190 4.475 4.660 0.008 0.000 0.299 169 W C 2.493 179.002 176.519 -0.016 0.000 1.203 169 W CA 0.136 57.465 57.345 -0.027 0.000 1.298 169 W CB -0.158 29.278 29.460 -0.040 0.000 1.127 169 W HN 0.035 nan 8.180 nan 0.000 0.528 170 M N 0.179 119.910 119.600 0.217 0.000 2.159 170 M HA -0.182 4.305 4.480 0.012 0.000 0.263 170 M C 1.944 178.321 176.300 0.130 0.000 1.063 170 M CA 1.608 57.004 55.300 0.161 0.000 1.110 170 M CB -1.579 31.106 32.600 0.141 0.000 1.374 170 M HN 0.205 nan 8.290 nan 0.000 0.411 171 E N 0.227 120.471 120.200 0.074 0.000 2.077 171 E HA -0.260 4.097 4.350 0.012 0.000 0.193 171 E C 2.067 178.697 176.600 0.050 0.000 0.989 171 E CA 1.407 57.830 56.400 0.039 0.000 0.800 171 E CB -0.068 29.621 29.700 -0.018 0.000 0.746 171 E HN 0.597 nan 8.360 nan 0.000 0.452 172 Q N -0.012 119.822 119.800 0.056 0.000 2.084 172 Q HA -0.185 4.162 4.340 0.012 0.000 0.202 172 Q C 2.088 178.158 176.000 0.116 0.000 0.978 172 Q CA 1.451 57.300 55.803 0.077 0.000 0.844 172 Q CB -0.212 28.584 28.738 0.096 0.000 0.898 172 Q HN 0.365 nan 8.270 nan 0.000 0.426 173 A N 0.873 123.787 122.820 0.156 0.000 1.883 173 A HA -0.220 4.107 4.320 0.012 0.000 0.217 173 A C 1.996 179.649 177.584 0.114 0.000 1.186 173 A CA 1.529 53.654 52.037 0.148 0.000 0.624 173 A CB -0.922 18.201 19.000 0.205 0.000 0.822 173 A HN 0.484 nan 8.150 nan 0.000 0.444 174 L N -0.110 121.179 121.223 0.109 0.000 2.012 174 L HA -0.166 4.181 4.340 0.012 0.000 0.210 174 L C 2.552 179.463 176.870 0.069 0.000 1.073 174 L CA 2.097 56.988 54.840 0.084 0.000 0.748 174 L CB -0.636 41.469 42.059 0.078 0.000 0.891 174 L HN 0.376 nan 8.230 nan 0.000 0.431 175 R N -1.062 119.477 120.500 0.065 0.000 2.091 175 R HA -0.200 4.147 4.340 0.012 0.000 0.238 175 R C 2.248 178.591 176.300 0.071 0.000 1.136 175 R CA 1.850 57.986 56.100 0.059 0.000 0.959 175 R CB -0.415 29.916 30.300 0.051 0.000 0.856 175 R HN 0.576 nan 8.270 nan 0.000 0.437 176 Q N 0.317 120.170 119.800 0.088 0.000 2.119 176 Q HA -0.071 4.276 4.340 0.012 0.000 0.201 176 Q C 2.235 178.289 176.000 0.090 0.000 0.972 176 Q CA 0.999 56.869 55.803 0.111 0.000 0.847 176 Q CB 0.027 28.847 28.738 0.136 0.000 0.903 176 Q HN 0.368 nan 8.270 nan 0.000 0.433 177 L N 0.612 121.879 121.223 0.074 0.000 2.056 177 L HA -0.191 4.157 4.340 0.012 0.000 0.207 177 L C 1.662 178.560 176.870 0.046 0.000 1.078 177 L CA 0.874 55.747 54.840 0.055 0.000 0.749 177 L CB -0.331 41.756 42.059 0.048 0.000 0.901 177 L HN 0.183 nan 8.230 nan 0.000 0.433 178 D N -0.277 120.152 120.400 0.047 0.000 2.264 178 D HA -0.138 4.509 4.640 0.012 0.000 0.208 178 D C 1.923 178.245 176.300 0.036 0.000 0.966 178 D CA 0.872 54.895 54.000 0.038 0.000 0.864 178 D CB 0.085 40.907 40.800 0.037 0.000 0.933 178 D HN 0.216 nan 8.370 nan 0.000 0.499 179 E N -0.692 119.535 120.200 0.044 0.000 2.474 179 E HA 0.182 4.539 4.350 0.012 0.000 0.194 179 E C 1.302 177.924 176.600 0.036 0.000 1.041 179 E CA 0.295 56.720 56.400 0.041 0.000 0.874 179 E CB 0.629 30.361 29.700 0.052 0.000 0.914 179 E HN 0.279 nan 8.360 nan 0.000 0.498 180 G N 1.822 110.644 108.800 0.037 0.000 2.143 180 G HA2 -0.242 3.725 3.960 0.012 0.000 0.175 180 G HA3 -0.242 3.725 3.960 0.012 0.000 0.175 180 G C 0.041 174.961 174.900 0.033 0.000 1.004 180 G CA 0.031 45.149 45.100 0.029 0.000 0.671 180 G HN 0.256 nan 8.290 nan 0.000 0.512 181 E N 0.330 120.560 120.200 0.049 0.000 2.415 181 E HA 0.318 4.675 4.350 0.012 0.000 0.263 181 E C 0.505 177.130 176.600 0.042 0.000 0.995 181 E CA -0.341 56.095 56.400 0.060 0.000 0.915 181 E CB 0.230 29.991 29.700 0.101 0.000 0.951 181 E HN 0.364 nan 8.360 nan 0.000 0.449 182 I N 4.039 124.630 120.570 0.035 0.000 2.322 182 I HA 0.092 4.269 4.170 0.012 0.000 0.292 182 I C 0.208 176.338 176.117 0.022 0.000 1.060 182 I CA 0.151 61.464 61.300 0.021 0.000 1.309 182 I CB 0.960 38.968 38.000 0.014 0.000 1.415 182 I HN 0.285 nan 8.210 nan 0.000 0.492 183 S N 2.836 118.541 115.700 0.009 0.000 2.564 183 S HA 0.302 4.779 4.470 0.012 0.000 0.274 183 S C 0.835 175.417 174.600 -0.029 0.000 1.124 183 S CA -0.396 57.801 58.200 -0.004 0.000 0.869 183 S CB 1.660 64.858 63.200 -0.004 0.000 1.105 183 S HN 0.750 nan 8.310 nan 0.000 0.472 184 T N 0.976 115.504 114.554 -0.043 0.000 3.035 184 T HA 0.090 4.447 4.350 0.012 0.000 0.268 184 T C 0.862 175.495 174.700 -0.111 0.000 1.109 184 T CA 0.864 62.926 62.100 -0.063 0.000 1.119 184 T CB -0.826 68.007 68.868 -0.057 0.000 0.900 184 T HN 0.632 nan 8.240 nan 0.000 0.503 185 I N 1.312 121.792 120.570 -0.150 0.000 2.428 185 I HA 0.561 4.738 4.170 0.012 0.000 0.296 185 I C -0.535 175.493 176.117 -0.149 0.000 0.985 185 I CA -1.111 60.039 61.300 -0.251 0.000 1.260 185 I CB 1.279 38.972 38.000 -0.511 0.000 1.389 185 I HN 0.103 nan 8.210 nan 0.000 0.484 186 D N 4.790 125.108 120.400 -0.138 0.000 2.326 186 D HA 0.272 4.919 4.640 0.012 0.000 0.248 186 D C 0.067 176.356 176.300 -0.019 0.000 1.001 186 D CA -0.672 53.295 54.000 -0.055 0.000 0.961 186 D CB 1.747 42.528 40.800 -0.032 0.000 1.183 186 D HN 0.675 nan 8.370 nan 0.000 0.502 187 K N 0.044 120.448 120.400 0.007 0.000 2.097 187 K HA -0.053 4.274 4.320 0.012 0.000 0.206 187 K C 1.920 178.544 176.600 0.040 0.000 1.049 187 K CA 0.766 57.071 56.287 0.031 0.000 0.933 187 K CB -0.078 32.438 32.500 0.026 0.000 0.717 187 K HN 0.208 nan 8.250 nan 0.000 0.442 188 V N 1.089 121.016 119.914 0.022 0.000 2.407 188 V HA -0.237 3.890 4.120 0.012 0.000 0.248 188 V C 2.046 178.160 176.094 0.033 0.000 1.055 188 V CA 1.818 64.116 62.300 -0.002 0.000 1.049 188 V CB -0.225 31.601 31.823 0.004 0.000 0.662 188 V HN 0.270 nan 8.190 nan 0.000 0.455 189 S N -0.342 115.411 115.700 0.087 0.000 2.383 189 S HA -0.130 4.347 4.470 0.012 0.000 0.227 189 S C 1.983 176.809 174.600 0.377 0.000 1.026 189 S CA 1.321 59.642 58.200 0.201 0.000 0.981 189 S CB -0.061 63.216 63.200 0.128 0.000 0.818 189 S HN 0.407 nan 8.310 nan 0.000 0.472 190 V N 2.122 122.213 119.914 0.296 0.000 2.358 190 V HA -0.114 4.013 4.120 0.012 0.000 0.246 190 V C 2.138 178.384 176.094 0.253 0.000 1.047 190 V CA 1.407 63.917 62.300 0.350 0.000 1.035 190 V CB -0.696 31.269 31.823 0.237 0.000 0.658 190 V HN 0.413 nan 8.190 nan 0.000 0.452 191 L N 0.033 121.345 121.223 0.148 0.000 2.141 191 L HA -0.171 4.176 4.340 0.012 0.000 0.209 191 L C 2.375 179.291 176.870 0.077 0.000 1.094 191 L CA 1.588 56.482 54.840 0.089 0.000 0.763 191 L CB -0.560 41.515 42.059 0.027 0.000 0.908 191 L HN 0.389 nan 8.230 nan 0.000 0.437 192 D N -0.429 120.001 120.400 0.050 0.000 2.097 192 D HA -0.223 4.425 4.640 0.012 0.000 0.195 192 D C 2.057 178.326 176.300 -0.051 0.000 0.989 192 D CA 1.667 55.642 54.000 -0.042 0.000 0.827 192 D CB -0.022 40.732 40.800 -0.077 0.000 0.966 192 D HN 0.257 nan 8.370 nan 0.000 0.456 193 Y N -0.215 120.086 120.300 0.002 0.000 2.220 193 Y HA -0.022 4.535 4.550 0.011 0.000 0.291 193 Y C 2.103 178.029 175.900 0.042 0.000 1.129 193 Y CA 0.618 58.661 58.100 -0.094 0.000 1.161 193 Y CB -0.340 38.028 38.460 -0.153 0.000 0.997 193 Y HN 0.033 nan 8.280 nan 0.000 0.522 194 L N -0.052 121.316 121.223 0.241 0.000 2.027 194 L HA -0.182 4.165 4.340 0.012 0.000 0.206 194 L C 2.485 179.463 176.870 0.181 0.000 1.074 194 L CA 2.230 57.186 54.840 0.193 0.000 0.745 194 L CB -1.184 40.963 42.059 0.147 0.000 0.898 194 L HN 0.250 nan 8.230 nan 0.000 0.433 195 S N -1.848 113.962 115.700 0.183 0.000 2.368 195 S HA -0.266 4.211 4.470 0.012 0.000 0.225 195 S C 2.139 176.909 174.600 0.284 0.000 1.030 195 S CA 1.370 59.693 58.200 0.204 0.000 0.999 195 S CB -1.224 62.120 63.200 0.240 0.000 0.844 195 S HN 0.524 nan 8.310 nan 0.000 0.459 196 Y N 2.266 122.692 120.300 0.211 0.000 2.286 196 Y HA 0.279 4.833 4.550 0.005 0.000 0.293 196 Y C 2.763 178.846 175.900 0.304 0.000 1.124 196 Y CA 0.288 58.575 58.100 0.312 0.000 1.178 196 Y CB -0.792 37.797 38.460 0.214 0.000 1.010 196 Y HN 0.351 nan 8.280 nan 0.000 0.536 197 A N -0.993 122.051 122.820 0.374 0.000 1.933 197 A HA -0.161 4.167 4.320 0.012 0.000 0.218 197 A C 2.326 179.972 177.584 0.103 0.000 1.175 197 A CA 2.004 54.240 52.037 0.332 0.000 0.628 197 A CB -1.191 18.073 19.000 0.441 0.000 0.814 197 A HN 0.265 nan 8.150 nan 0.000 0.444 198 V N -1.288 118.673 119.914 0.079 0.000 2.379 198 V HA -0.242 3.885 4.120 0.012 0.000 0.245 198 V C 2.357 178.391 176.094 -0.099 0.000 1.044 198 V CA 1.918 64.214 62.300 -0.006 0.000 1.036 198 V CB -1.002 30.817 31.823 -0.006 0.000 0.664 198 V HN 0.761 nan 8.190 nan 0.000 0.453 199 Y N 1.186 121.327 120.300 -0.265 0.000 2.165 199 Y HA -0.259 4.300 4.550 0.015 0.000 0.286 199 Y C 2.522 178.220 175.900 -0.336 0.000 1.155 199 Y CA 1.809 59.661 58.100 -0.414 0.000 1.164 199 Y CB -0.293 37.814 38.460 -0.589 0.000 0.978 199 Y HN 0.195 nan 8.280 nan 0.000 0.513 200 Q N 0.384 119.803 119.800 -0.635 0.000 2.364 200 Q HA -0.157 4.190 4.340 0.012 0.000 0.207 200 Q C 1.656 177.350 176.000 -0.510 0.000 0.970 200 Q CA 1.495 56.808 55.803 -0.817 0.000 0.888 200 Q CB -0.152 27.861 28.738 -1.209 0.000 0.951 200 Q HN 0.734 nan 8.270 nan 0.000 0.469 201 Q N -1.584 118.025 119.800 -0.319 0.000 2.319 201 Q HA 0.192 4.539 4.340 0.012 0.000 0.202 201 Q C 0.652 176.554 176.000 -0.164 0.000 0.896 201 Q CA 0.413 56.129 55.803 -0.146 0.000 0.942 201 Q CB 0.929 29.645 28.738 -0.035 0.000 1.083 201 Q HN 0.465 nan 8.270 nan 0.000 0.510 202 G N 1.481 110.126 108.800 -0.259 0.000 2.176 202 G HA2 -0.211 3.756 3.960 0.012 0.000 0.232 202 G HA3 -0.211 3.756 3.960 0.012 0.000 0.232 202 G C -0.177 174.630 174.900 -0.156 0.000 0.986 202 G CA 0.051 45.022 45.100 -0.215 0.000 0.643 202 G HN 0.318 nan 8.290 nan 0.000 0.522 203 D N 0.928 121.241 120.400 -0.145 0.000 2.522 203 D HA 0.422 5.069 4.640 0.012 0.000 0.218 203 D C 1.808 178.017 176.300 -0.152 0.000 1.149 203 D CA -0.399 53.531 54.000 -0.116 0.000 0.981 203 D CB 0.004 40.753 40.800 -0.085 0.000 1.041 203 D HN 0.254 nan 8.370 nan 0.000 0.518 204 L N 1.997 123.128 121.223 -0.153 0.000 2.093 204 L HA -0.140 4.207 4.340 0.012 0.000 0.208 204 L C 1.693 178.449 176.870 -0.190 0.000 1.085 204 L CA 0.865 55.578 54.840 -0.211 0.000 0.755 204 L CB 0.077 42.055 42.059 -0.134 0.000 0.904 204 L HN 0.277 nan 8.230 nan 0.000 0.435 205 D N -0.077 120.257 120.400 -0.110 0.000 2.104 205 D HA -0.242 4.405 4.640 0.012 0.000 0.194 205 D C 2.073 178.333 176.300 -0.067 0.000 0.994 205 D CA 1.330 55.288 54.000 -0.070 0.000 0.830 205 D CB 0.014 40.785 40.800 -0.047 0.000 0.959 205 D HN 0.223 nan 8.370 nan 0.000 0.452 206 K N 0.515 120.869 120.400 -0.075 0.000 2.155 206 K HA -0.016 4.311 4.320 0.012 0.000 0.203 206 K C 1.979 178.540 176.600 -0.064 0.000 1.052 206 K CA 0.924 57.178 56.287 -0.055 0.000 0.948 206 K CB 0.065 32.538 32.500 -0.045 0.000 0.728 206 K HN -0.005 nan 8.250 nan 0.000 0.448 207 A N 1.156 123.886 122.820 -0.150 0.000 1.902 207 A HA -0.149 4.178 4.320 0.012 0.000 0.217 207 A C 1.983 179.523 177.584 -0.075 0.000 1.181 207 A CA 1.172 53.078 52.037 -0.218 0.000 0.623 207 A CB -0.569 18.040 19.000 -0.652 0.000 0.818 207 A HN 0.350 nan 8.150 nan 0.000 0.443 208 L N -0.248 120.927 121.223 -0.080 0.000 2.046 208 L HA -0.076 4.271 4.340 0.012 0.000 0.208 208 L C 2.300 179.227 176.870 0.095 0.000 1.077 208 L CA 1.542 56.450 54.840 0.114 0.000 0.747 208 L CB -0.576 41.526 42.059 0.072 0.000 0.896 208 L HN 0.410 nan 8.230 nan 0.000 0.432 209 L N -1.459 119.788 121.223 0.041 0.000 2.046 209 L HA -0.234 4.113 4.340 0.012 0.000 0.208 209 L C 2.466 179.364 176.870 0.047 0.000 1.077 209 L CA 1.228 56.090 54.840 0.037 0.000 0.747 209 L CB -0.439 41.630 42.059 0.017 0.000 0.896 209 L HN 0.291 nan 8.230 nan 0.000 0.432 210 L N -1.041 120.214 121.223 0.053 0.000 2.141 210 L HA -0.177 4.170 4.340 0.012 0.000 0.209 210 L C 2.527 179.442 176.870 0.075 0.000 1.094 210 L CA 1.210 56.087 54.840 0.061 0.000 0.763 210 L CB -0.776 41.324 42.059 0.069 0.000 0.908 210 L HN 0.256 nan 8.230 nan 0.000 0.437 211 T N -0.571 114.054 114.554 0.119 0.000 2.777 211 T HA -0.144 4.213 4.350 0.012 0.000 0.266 211 T C 1.905 176.646 174.700 0.069 0.000 1.040 211 T CA 1.076 63.251 62.100 0.125 0.000 1.141 211 T CB -0.040 68.971 68.868 0.239 0.000 0.868 211 T HN 0.273 nan 8.240 nan 0.000 0.444 212 K N 0.992 121.435 120.400 0.072 0.000 2.147 212 K HA -0.065 4.263 4.320 0.012 0.000 0.205 212 K C 2.367 178.986 176.600 0.031 0.000 1.049 212 K CA 0.958 57.275 56.287 0.048 0.000 0.936 212 K CB -0.082 32.446 32.500 0.048 0.000 0.722 212 K HN 0.247 nan 8.250 nan 0.000 0.446 213 K N 1.523 121.941 120.400 0.030 0.000 2.057 213 K HA -0.109 4.218 4.320 0.012 0.000 0.206 213 K C 2.152 178.756 176.600 0.007 0.000 1.050 213 K CA 0.836 57.136 56.287 0.021 0.000 0.935 213 K CB -0.055 32.460 32.500 0.025 0.000 0.715 213 K HN 0.098 nan 8.250 nan 0.000 0.439 214 L N 1.075 122.293 121.223 -0.008 0.000 2.046 214 L HA -0.153 4.195 4.340 0.012 0.000 0.208 214 L C 2.081 178.925 176.870 -0.044 0.000 1.077 214 L CA 1.177 55.984 54.840 -0.055 0.000 0.747 214 L CB -0.103 41.878 42.059 -0.131 0.000 0.896 214 L HN 0.243 nan 8.230 nan 0.000 0.432 215 L N -0.615 120.597 121.223 -0.017 0.000 2.217 215 L HA -0.148 4.199 4.340 0.012 0.000 0.211 215 L C 2.499 179.379 176.870 0.017 0.000 1.107 215 L CA 0.772 55.618 54.840 0.010 0.000 0.783 215 L CB -0.458 41.615 42.059 0.024 0.000 0.919 215 L HN 0.319 nan 8.230 nan 0.000 0.442 216 E N 0.191 120.399 120.200 0.014 0.000 2.110 216 E HA -0.198 4.159 4.350 0.012 0.000 0.193 216 E C 2.275 178.883 176.600 0.014 0.000 0.988 216 E CA 1.111 57.520 56.400 0.015 0.000 0.804 216 E CB 0.014 29.723 29.700 0.015 0.000 0.745 216 E HN 0.522 nan 8.360 nan 0.000 0.458 217 L N 0.093 121.322 121.223 0.010 0.000 2.127 217 L HA -0.021 4.326 4.340 0.012 0.000 0.203 217 L C 0.952 177.834 176.870 0.020 0.000 1.080 217 L CA 0.605 55.453 54.840 0.012 0.000 0.768 217 L CB 0.328 42.391 42.059 0.006 0.000 0.924 217 L HN -0.049 nan 8.230 nan 0.000 0.444 218 D N -1.145 119.270 120.400 0.025 0.000 2.405 218 D HA 0.186 4.833 4.640 0.012 0.000 0.264 218 D C -2.072 174.270 176.300 0.069 0.000 1.240 218 D CA -1.785 52.249 54.000 0.056 0.000 0.893 218 D CB 1.305 42.164 40.800 0.098 0.000 1.198 218 D HN -0.149 nan 8.370 nan 0.000 0.514 219 P HA -0.011 nan 4.420 nan 0.000 0.226 219 P C 0.764 178.094 177.300 0.050 0.000 1.153 219 P CA 0.626 63.752 63.100 0.043 0.000 0.777 219 P CB 0.563 32.279 31.700 0.028 0.000 0.794 220 E N -2.140 118.093 120.200 0.055 0.000 2.474 220 E HA -0.003 4.354 4.350 0.012 0.000 0.195 220 E C 0.113 176.735 176.600 0.037 0.000 1.039 220 E CA -0.090 56.330 56.400 0.033 0.000 0.881 220 E CB -1.044 28.663 29.700 0.012 0.000 0.970 220 E HN 0.427 nan 8.360 nan 0.000 0.486 221 H N 1.322 120.382 119.070 -0.017 0.000 3.145 221 H HA -0.038 4.533 4.556 0.025 0.000 0.288 221 H C 1.485 176.790 175.328 -0.039 0.000 0.969 221 H CA 0.544 56.577 56.048 -0.025 0.000 1.444 221 H CB 0.575 30.326 29.762 -0.019 0.000 1.500 221 H HN 0.006 nan 8.280 nan 0.000 0.552 222 Q N 4.439 124.079 119.800 -0.267 0.000 2.016 222 Q HA -0.167 4.180 4.340 0.012 0.000 0.200 222 Q C 2.223 178.163 176.000 -0.100 0.000 0.978 222 Q CA 1.178 56.885 55.803 -0.159 0.000 0.833 222 Q CB 0.052 28.673 28.738 -0.196 0.000 0.895 222 Q HN 0.768 nan 8.270 nan 0.000 0.427 223 R N -0.366 120.051 120.500 -0.138 0.000 2.073 223 R HA -0.131 4.217 4.340 0.012 0.000 0.234 223 R C 2.218 178.546 176.300 0.046 0.000 1.134 223 R CA 1.241 57.311 56.100 -0.049 0.000 0.952 223 R CB -0.356 29.921 30.300 -0.038 0.000 0.850 223 R HN 0.372 nan 8.270 nan 0.000 0.433 224 A N 1.311 124.330 122.820 0.331 0.000 1.908 224 A HA -0.199 4.128 4.320 0.012 0.000 0.218 224 A C 1.831 179.440 177.584 0.042 0.000 1.181 224 A CA 1.636 53.754 52.037 0.135 0.000 0.627 224 A CB -0.622 18.400 19.000 0.037 0.000 0.818 224 A HN 0.389 nan 8.150 nan 0.000 0.445 225 N N -0.141 118.592 118.700 0.055 0.000 2.188 225 N HA -0.122 4.625 4.740 0.012 0.000 0.184 225 N C 1.888 177.378 175.510 -0.033 0.000 1.018 225 N CA 1.395 54.450 53.050 0.009 0.000 0.858 225 N CB -0.525 37.967 38.487 0.008 0.000 0.989 225 N HN 0.498 nan 8.380 nan 0.000 0.426 226 G N 1.292 110.055 108.800 -0.063 0.000 2.418 226 G HA2 -0.226 3.741 3.960 0.012 0.000 0.217 226 G HA3 -0.226 3.741 3.960 0.012 0.000 0.217 226 G C 1.577 176.385 174.900 -0.153 0.000 1.158 226 G CA 0.531 45.569 45.100 -0.102 0.000 0.771 226 G HN 0.274 nan 8.290 nan 0.000 0.545 227 N N 0.161 118.724 118.700 -0.229 0.000 2.166 227 N HA -0.070 4.678 4.740 0.012 0.000 0.186 227 N C 2.016 177.204 175.510 -0.537 0.000 1.019 227 N CA 0.748 53.488 53.050 -0.516 0.000 0.856 227 N CB -0.400 37.790 38.487 -0.494 0.000 0.993 227 N HN 0.302 nan 8.380 nan 0.000 0.426 228 L N 1.343 122.453 121.223 -0.188 0.000 2.017 228 L HA -0.103 4.244 4.340 0.012 0.000 0.208 228 L C 1.773 178.654 176.870 0.019 0.000 1.073 228 L CA 1.776 56.603 54.840 -0.021 0.000 0.745 228 L CB -0.319 41.755 42.059 0.026 0.000 0.894 228 L HN -0.069 nan 8.230 nan 0.000 0.432 229 K N -1.099 119.304 120.400 0.005 0.000 2.097 229 K HA -0.203 4.124 4.320 0.012 0.000 0.205 229 K C 2.146 178.811 176.600 0.109 0.000 1.050 229 K CA 1.908 58.230 56.287 0.058 0.000 0.938 229 K CB -0.754 31.771 32.500 0.040 0.000 0.718 229 K HN 0.523 nan 8.250 nan 0.000 0.442 230 Y N 0.577 120.816 120.300 -0.103 0.000 2.133 230 Y HA -0.237 4.317 4.550 0.007 0.000 0.287 230 Y C 2.046 177.995 175.900 0.083 0.000 1.134 230 Y CA 1.409 59.461 58.100 -0.081 0.000 1.133 230 Y CB -0.233 38.076 38.460 -0.251 0.000 0.987 230 Y HN -0.170 nan 8.280 nan 0.000 0.502 231 F N 1.415 121.327 119.950 -0.063 0.000 2.091 231 F HA -0.231 4.297 4.527 0.001 0.000 0.299 231 F C 2.375 178.122 175.800 -0.088 0.000 1.103 231 F CA 1.721 59.630 58.000 -0.153 0.000 1.228 231 F CB -1.254 37.721 39.000 -0.042 0.000 0.984 231 F HN 0.230 nan 8.300 nan 0.000 0.477 232 E N -1.409 118.896 120.200 0.175 0.000 2.110 232 E HA -0.265 4.092 4.350 0.012 0.000 0.193 232 E C 2.099 178.736 176.600 0.063 0.000 0.988 232 E CA 1.357 57.817 56.400 0.101 0.000 0.804 232 E CB -0.505 29.250 29.700 0.092 0.000 0.745 232 E HN 0.491 nan 8.360 nan 0.000 0.458 233 Y N 1.144 121.428 120.300 -0.025 0.000 2.163 233 Y HA -0.200 4.355 4.550 0.009 0.000 0.288 233 Y C 2.048 177.909 175.900 -0.064 0.000 1.136 233 Y CA 1.482 59.559 58.100 -0.037 0.000 1.147 233 Y CB -0.054 38.390 38.460 -0.027 0.000 0.987 233 Y HN -0.075 nan 8.280 nan 0.000 0.509 234 I N -0.275 120.325 120.570 0.050 0.000 2.226 234 I HA -0.376 3.801 4.170 0.012 0.000 0.245 234 I C 2.371 178.451 176.117 -0.061 0.000 1.100 234 I CA 1.581 62.867 61.300 -0.023 0.000 1.374 234 I CB -0.349 37.587 38.000 -0.105 0.000 1.057 234 I HN 0.316 nan 8.210 nan 0.000 0.413 235 M N 0.084 119.655 119.600 -0.048 0.000 2.117 235 M HA -0.180 4.307 4.480 0.012 0.000 0.262 235 M C 2.565 178.817 176.300 -0.079 0.000 1.065 235 M CA 1.913 57.184 55.300 -0.049 0.000 1.114 235 M CB -0.559 32.027 32.600 -0.023 0.000 1.361 235 M HN 0.322 nan 8.290 nan 0.000 0.408 236 A N 0.250 122.997 122.820 -0.122 0.000 1.898 236 A HA -0.163 4.164 4.320 0.012 0.000 0.216 236 A C 2.220 179.698 177.584 -0.177 0.000 1.181 236 A CA 1.570 53.514 52.037 -0.155 0.000 0.620 236 A CB -0.601 18.275 19.000 -0.208 0.000 0.819 236 A HN 0.368 nan 8.150 nan 0.000 0.442 237 K N -0.346 119.910 120.400 -0.240 0.000 2.365 237 K HA -0.101 4.226 4.320 0.012 0.000 0.199 237 K C 1.828 178.374 176.600 -0.090 0.000 1.045 237 K CA 1.216 57.393 56.287 -0.184 0.000 0.962 237 K CB -0.052 32.336 32.500 -0.187 0.000 0.759 237 K HN 0.685 nan 8.250 nan 0.000 0.469 238 E N 0.831 120.985 120.200 -0.078 0.000 2.051 238 E HA -0.066 4.292 4.350 0.012 0.000 0.189 238 E C -0.194 176.379 176.600 -0.046 0.000 0.979 238 E CA 0.566 56.937 56.400 -0.048 0.000 0.803 238 E CB 0.281 29.955 29.700 -0.043 0.000 0.761 238 E HN 0.038 nan 8.360 nan 0.000 0.451 239 K N 2.082 122.450 120.400 -0.053 0.000 2.361 239 K HA -0.008 4.319 4.320 0.012 0.000 0.283 239 K C -0.986 175.589 176.600 -0.042 0.000 1.078 239 K CA 0.507 56.768 56.287 -0.045 0.000 1.041 239 K CB 0.372 32.844 32.500 -0.046 0.000 0.932 239 K HN 0.077 nan 8.250 nan 0.000 0.462 240 D N 0.000 120.381 120.400 -0.032 0.000 6.856 240 D HA 0.000 4.647 4.640 0.012 0.000 0.175 240 D CA 0.000 53.984 54.000 -0.027 0.000 0.868 240 D CB 0.000 40.785 40.800 -0.026 0.000 0.688 240 D HN 0.000 nan 8.370 nan 0.000 0.683