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 1r71_1_C DATA FIRST_RESID 140 DATA SEQUENCE ADQVIENLQR NELTPREIAD FIGRELAKGK KKGDIAKEIG KSPAFITQHV DATA SEQUENCE TLLDLPEKIA DAFNTGRVRD VTVVNELVTA FKKRPEEVEA WLDDDTQEIT DATA SEQUENCE RGTVKLLREF LD 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 140 A HA 0.000 nan 4.320 nan 0.000 0.244 140 A C 0.000 177.602 177.584 0.030 0.000 1.274 140 A CA 0.000 52.098 52.037 0.102 0.000 0.836 140 A CB 0.000 19.051 19.000 0.085 0.000 0.831 141 D N 0.515 120.923 120.400 0.012 0.000 2.092 141 D HA -0.178 4.463 4.640 0.001 0.000 0.193 141 D C 1.779 178.052 176.300 -0.045 0.000 0.994 141 D CA 1.633 55.623 54.000 -0.016 0.000 0.828 141 D CB -0.305 40.490 40.800 -0.008 0.000 0.963 141 D HN 0.387 nan 8.370 nan 0.000 0.450 142 Q N 0.355 120.135 119.800 -0.033 0.000 2.224 142 Q HA -0.164 4.176 4.340 0.001 0.000 0.213 142 Q C 2.448 178.396 176.000 -0.087 0.000 0.998 142 Q CA 0.975 56.752 55.803 -0.044 0.000 0.895 142 Q CB -0.489 28.236 28.738 -0.022 0.000 0.926 142 Q HN 0.287 nan 8.270 nan 0.000 0.417 143 V N -0.050 119.779 119.914 -0.142 0.000 2.358 143 V HA -0.221 3.900 4.120 0.001 0.000 0.246 143 V C 2.114 178.035 176.094 -0.289 0.000 1.047 143 V CA 1.483 63.614 62.300 -0.281 0.000 1.035 143 V CB -0.460 31.009 31.823 -0.590 0.000 0.658 143 V HN 0.181 nan 8.190 nan 0.000 0.452 144 I N -0.107 120.324 120.570 -0.232 0.000 2.852 144 I HA -0.039 4.131 4.170 0.001 0.000 0.264 144 I C 2.303 178.352 176.117 -0.114 0.000 1.179 144 I CA 0.958 62.151 61.300 -0.179 0.000 1.480 144 I CB -0.490 37.431 38.000 -0.132 0.000 1.111 144 I HN 0.225 nan 8.210 nan 0.000 0.441 145 E N 0.787 120.933 120.200 -0.090 0.000 2.031 145 E HA -0.175 4.175 4.350 0.001 0.000 0.193 145 E C 1.905 178.469 176.600 -0.061 0.000 0.994 145 E CA 1.099 57.462 56.400 -0.062 0.000 0.800 145 E CB -0.115 29.557 29.700 -0.046 0.000 0.752 145 E HN 0.404 nan 8.360 nan 0.000 0.447 146 N N 0.642 119.300 118.700 -0.070 0.000 2.223 146 N HA -0.135 4.606 4.740 0.001 0.000 0.185 146 N C 1.744 177.222 175.510 -0.053 0.000 1.016 146 N CA 0.565 53.582 53.050 -0.055 0.000 0.863 146 N CB -0.051 38.403 38.487 -0.056 0.000 0.983 146 N HN 0.170 nan 8.380 nan 0.000 0.429 147 L N 1.576 122.751 121.223 -0.081 0.000 2.072 147 L HA -0.169 4.172 4.340 0.001 0.000 0.205 147 L C 2.325 179.163 176.870 -0.053 0.000 1.079 147 L CA 1.586 56.386 54.840 -0.067 0.000 0.752 147 L CB -0.610 41.380 42.059 -0.116 0.000 0.906 147 L HN 0.136 nan 8.230 nan 0.000 0.436 148 Q N 0.601 120.363 119.800 -0.063 0.000 2.170 148 Q HA -0.192 4.148 4.340 0.001 0.000 0.203 148 Q C 1.788 177.769 176.000 -0.031 0.000 0.976 148 Q CA 1.633 57.406 55.803 -0.050 0.000 0.858 148 Q CB -0.115 28.592 28.738 -0.051 0.000 0.907 148 Q HN 0.393 nan 8.270 nan 0.000 0.433 149 R N 0.059 120.542 120.500 -0.027 0.000 2.356 149 R HA 0.142 4.482 4.340 0.001 0.000 0.234 149 R C -0.299 175.998 176.300 -0.005 0.000 0.929 149 R CA 0.335 56.425 56.100 -0.015 0.000 1.084 149 R CB -0.028 30.262 30.300 -0.016 0.000 1.105 149 R HN 0.250 nan 8.270 nan 0.000 0.515 150 N N 1.716 120.416 118.700 0.000 0.000 2.714 150 N HA -0.189 4.551 4.740 0.001 0.000 0.252 150 N C -0.283 175.239 175.510 0.020 0.000 1.014 150 N CA 1.014 54.075 53.050 0.020 0.000 0.735 150 N CB -0.980 37.523 38.487 0.026 0.000 0.924 150 N HN 0.493 nan 8.380 nan 0.000 0.540 151 E N -0.731 119.475 120.200 0.011 0.000 2.583 151 E HA 0.229 4.579 4.350 0.001 0.000 0.213 151 E C -0.068 176.540 176.600 0.013 0.000 0.989 151 E CA -0.058 56.348 56.400 0.009 0.000 0.991 151 E CB 0.561 30.260 29.700 -0.002 0.000 1.040 151 E HN 0.341 nan 8.360 nan 0.000 0.481 152 L N 1.417 122.653 121.223 0.022 0.000 2.322 152 L HA 0.345 4.685 4.340 0.001 0.000 0.279 152 L C 0.708 177.615 176.870 0.062 0.000 1.036 152 L CA -0.792 54.068 54.840 0.034 0.000 0.807 152 L CB 1.518 43.592 42.059 0.024 0.000 1.226 152 L HN 0.031 nan 8.230 nan 0.000 0.433 153 T N -1.308 113.287 114.554 0.068 0.000 2.816 153 T HA 0.242 4.593 4.350 0.001 0.000 0.282 153 T C -1.937 172.850 174.700 0.145 0.000 0.993 153 T CA -1.618 60.537 62.100 0.091 0.000 0.994 153 T CB 1.095 70.003 68.868 0.067 0.000 1.025 153 T HN 0.326 nan 8.240 nan 0.000 0.529 154 P HA -0.128 nan 4.420 nan 0.000 0.215 154 P C 1.672 179.124 177.300 0.253 0.000 1.157 154 P CA 1.116 64.364 63.100 0.247 0.000 0.874 154 P CB 0.006 31.842 31.700 0.227 0.000 0.790 155 R N 0.397 121.044 120.500 0.245 0.000 2.081 155 R HA -0.150 4.190 4.340 0.001 0.000 0.235 155 R C 2.052 178.445 176.300 0.156 0.000 1.131 155 R CA 1.603 57.829 56.100 0.209 0.000 0.960 155 R CB -0.401 30.025 30.300 0.210 0.000 0.856 155 R HN 0.198 nan 8.270 nan 0.000 0.436 156 E N 0.131 120.411 120.200 0.134 0.000 2.106 156 E HA -0.176 4.175 4.350 0.001 0.000 0.192 156 E C 2.011 178.702 176.600 0.152 0.000 0.984 156 E CA 1.328 57.799 56.400 0.118 0.000 0.806 156 E CB -0.051 29.698 29.700 0.082 0.000 0.750 156 E HN 0.431 nan 8.360 nan 0.000 0.458 157 I N 0.985 121.649 120.570 0.156 0.000 2.286 157 I HA -0.212 3.958 4.170 0.001 0.000 0.245 157 I C 2.518 178.762 176.117 0.212 0.000 1.104 157 I CA 0.723 62.121 61.300 0.162 0.000 1.397 157 I CB -0.211 37.823 38.000 0.057 0.000 1.072 157 I HN 0.067 nan 8.210 nan 0.000 0.417 158 A N 0.642 123.584 122.820 0.204 0.000 1.883 158 A HA -0.252 4.069 4.320 0.001 0.000 0.217 158 A C 1.953 179.615 177.584 0.130 0.000 1.186 158 A CA 2.144 54.278 52.037 0.161 0.000 0.624 158 A CB -0.631 18.436 19.000 0.113 0.000 0.822 158 A HN 0.340 nan 8.150 nan 0.000 0.444 159 D N -1.177 119.305 120.400 0.136 0.000 2.178 159 D HA -0.127 4.514 4.640 0.001 0.000 0.201 159 D C 1.581 177.958 176.300 0.127 0.000 0.980 159 D CA 1.265 55.330 54.000 0.108 0.000 0.842 159 D CB -0.417 40.446 40.800 0.104 0.000 0.948 159 D HN 0.535 nan 8.370 nan 0.000 0.472 160 F N 1.285 121.259 119.950 0.039 0.000 2.146 160 F HA -0.083 4.445 4.527 0.001 0.000 0.298 160 F C 2.073 177.893 175.800 0.033 0.000 1.096 160 F CA 0.949 58.969 58.000 0.034 0.000 1.275 160 F CB -0.253 38.768 39.000 0.035 0.000 1.008 160 F HN -0.164 nan 8.300 nan 0.000 0.480 161 I N 0.576 121.129 120.570 -0.028 0.000 2.226 161 I HA -0.212 3.958 4.170 0.001 0.000 0.245 161 I C 2.804 178.829 176.117 -0.153 0.000 1.100 161 I CA 1.365 62.583 61.300 -0.136 0.000 1.374 161 I CB -1.304 36.734 38.000 0.063 0.000 1.057 161 I HN 0.333 nan 8.210 nan 0.000 0.413 162 G N 0.794 109.552 108.800 -0.072 0.000 2.491 162 G HA2 -0.274 3.686 3.960 0.001 0.000 0.218 162 G HA3 -0.274 3.686 3.960 0.001 0.000 0.218 162 G C 1.794 176.632 174.900 -0.103 0.000 1.180 162 G CA 0.738 45.802 45.100 -0.060 0.000 0.774 162 G HN 0.290 nan 8.290 nan 0.000 0.562 163 R N 0.079 120.499 120.500 -0.133 0.000 2.081 163 R HA -0.044 4.296 4.340 0.001 0.000 0.235 163 R C 2.551 178.732 176.300 -0.199 0.000 1.131 163 R CA 1.257 57.275 56.100 -0.137 0.000 0.960 163 R CB -0.228 30.010 30.300 -0.103 0.000 0.856 163 R HN 0.316 nan 8.270 nan 0.000 0.436 164 E N 0.636 120.622 120.200 -0.358 0.000 2.077 164 E HA -0.172 4.178 4.350 0.001 0.000 0.193 164 E C 1.994 178.493 176.600 -0.168 0.000 0.989 164 E CA 0.886 57.095 56.400 -0.318 0.000 0.800 164 E CB -0.119 29.295 29.700 -0.477 0.000 0.746 164 E HN 0.139 nan 8.360 nan 0.000 0.452 165 L N 0.776 121.915 121.223 -0.140 0.000 2.083 165 L HA -0.075 4.265 4.340 0.001 0.000 0.209 165 L C 2.280 179.113 176.870 -0.060 0.000 1.083 165 L CA 1.522 56.314 54.840 -0.079 0.000 0.752 165 L CB -1.136 40.886 42.059 -0.060 0.000 0.899 165 L HN 0.018 nan 8.230 nan 0.000 0.433 166 A N -1.078 121.703 122.820 -0.065 0.000 1.969 166 A HA -0.191 4.129 4.320 0.001 0.000 0.218 166 A C 2.172 179.731 177.584 -0.041 0.000 1.169 166 A CA 1.315 53.325 52.037 -0.045 0.000 0.635 166 A CB -0.375 18.600 19.000 -0.042 0.000 0.810 166 A HN 0.405 nan 8.150 nan 0.000 0.445 167 K N -1.295 119.073 120.400 -0.053 0.000 2.487 167 K HA 0.200 4.520 4.320 0.001 0.000 0.192 167 K C 0.997 177.577 176.600 -0.034 0.000 1.027 167 K CA 0.455 56.717 56.287 -0.041 0.000 1.054 167 K CB -0.079 32.392 32.500 -0.049 0.000 0.824 167 K HN 0.650 nan 8.250 nan 0.000 0.510 168 G N 2.026 110.804 108.800 -0.036 0.000 2.141 168 G HA2 -0.266 3.694 3.960 0.001 0.000 0.242 168 G HA3 -0.266 3.694 3.960 0.001 0.000 0.242 168 G C -0.246 174.638 174.900 -0.027 0.000 0.982 168 G CA -0.188 44.896 45.100 -0.026 0.000 0.662 168 G HN 0.209 nan 8.290 nan 0.000 0.527 169 K N 0.324 120.701 120.400 -0.038 0.000 2.295 169 K HA 0.370 4.690 4.320 0.001 0.000 0.270 169 K C 0.341 176.925 176.600 -0.026 0.000 1.011 169 K CA -0.188 56.079 56.287 -0.033 0.000 0.953 169 K CB 0.608 33.080 32.500 -0.047 0.000 0.956 169 K HN -0.053 nan 8.250 nan 0.000 0.477 170 K N 2.334 122.726 120.400 -0.014 0.000 2.118 170 K HA 0.121 4.441 4.320 0.001 0.000 0.267 170 K C 0.937 177.537 176.600 0.000 0.000 0.991 170 K CA -0.177 56.106 56.287 -0.006 0.000 0.916 170 K CB 0.966 33.466 32.500 -0.001 0.000 1.041 170 K HN 0.423 nan 8.250 nan 0.000 0.455 171 K N 0.686 121.090 120.400 0.007 0.000 2.089 171 K HA -0.197 4.123 4.320 0.001 0.000 0.210 171 K C 1.818 178.438 176.600 0.033 0.000 1.048 171 K CA 2.038 58.339 56.287 0.023 0.000 0.926 171 K CB -0.185 32.332 32.500 0.028 0.000 0.714 171 K HN 0.814 nan 8.250 nan 0.000 0.448 172 G N 1.062 109.877 108.800 0.024 0.000 2.421 172 G HA2 -0.208 3.753 3.960 0.001 0.000 0.217 172 G HA3 -0.208 3.753 3.960 0.001 0.000 0.217 172 G C 0.955 175.867 174.900 0.020 0.000 1.143 172 G CA 0.729 45.844 45.100 0.024 0.000 0.784 172 G HN 0.190 nan 8.290 nan 0.000 0.541 173 D N 0.635 121.045 120.400 0.016 0.000 2.183 173 D HA -0.018 4.622 4.640 0.001 0.000 0.203 173 D C 2.510 178.825 176.300 0.025 0.000 0.969 173 D CA 0.320 54.329 54.000 0.015 0.000 0.842 173 D CB 0.017 40.822 40.800 0.008 0.000 0.957 173 D HN 0.382 nan 8.370 nan 0.000 0.484 174 I N 1.358 121.946 120.570 0.031 0.000 2.252 174 I HA -0.200 3.970 4.170 0.001 0.000 0.245 174 I C 2.565 178.728 176.117 0.075 0.000 1.102 174 I CA 0.779 62.115 61.300 0.059 0.000 1.385 174 I CB -0.285 37.740 38.000 0.043 0.000 1.064 174 I HN -0.105 nan 8.210 nan 0.000 0.414 175 A N 1.539 124.394 122.820 0.058 0.000 1.884 175 A HA -0.268 4.053 4.320 0.001 0.000 0.219 175 A C 2.352 179.929 177.584 -0.011 0.000 1.197 175 A CA 2.027 54.080 52.037 0.028 0.000 0.637 175 A CB -0.558 18.462 19.000 0.034 0.000 0.827 175 A HN 0.351 nan 8.150 nan 0.000 0.450 176 K N -0.388 120.013 120.400 0.001 0.000 2.057 176 K HA -0.180 4.140 4.320 0.001 0.000 0.206 176 K C 2.080 178.676 176.600 -0.007 0.000 1.050 176 K CA 1.424 57.706 56.287 -0.009 0.000 0.935 176 K CB -0.334 32.165 32.500 -0.001 0.000 0.715 176 K HN 0.866 nan 8.250 nan 0.000 0.439 177 E N 2.075 122.286 120.200 0.019 0.000 2.204 177 E HA -0.179 4.172 4.350 0.001 0.000 0.195 177 E C 1.772 178.383 176.600 0.018 0.000 0.990 177 E CA 1.139 57.559 56.400 0.033 0.000 0.821 177 E CB -0.246 29.498 29.700 0.074 0.000 0.750 177 E HN 0.534 nan 8.360 nan 0.000 0.477 178 I N -3.501 117.070 120.570 0.002 0.000 3.928 178 I HA 0.462 4.633 4.170 0.001 0.000 0.335 178 I C 1.098 177.132 176.117 -0.139 0.000 1.325 178 I CA 0.240 61.501 61.300 -0.067 0.000 1.107 178 I CB 0.434 38.396 38.000 -0.062 0.000 1.014 178 I HN 0.149 nan 8.210 nan 0.000 0.400 179 G N 2.005 110.737 108.800 -0.113 0.000 2.198 179 G HA2 -0.227 3.733 3.960 0.001 0.000 0.260 179 G HA3 -0.227 3.733 3.960 0.001 0.000 0.260 179 G C 0.009 174.787 174.900 -0.203 0.000 1.025 179 G CA 0.224 45.247 45.100 -0.129 0.000 0.769 179 G HN 0.449 nan 8.290 nan 0.000 0.507 180 K N -0.143 120.095 120.400 -0.270 0.000 2.313 180 K HA 0.715 5.035 4.320 0.001 0.000 0.235 180 K C 0.735 177.231 176.600 -0.173 0.000 1.035 180 K CA -0.039 56.014 56.287 -0.390 0.000 0.868 180 K CB 1.512 33.403 32.500 -1.015 0.000 1.232 180 K HN 0.518 nan 8.250 nan 0.000 0.459 181 S N -0.088 115.558 115.700 -0.090 0.000 2.617 181 S HA 0.234 4.704 4.470 0.001 0.000 0.269 181 S C -1.888 172.768 174.600 0.093 0.000 1.292 181 S CA -0.899 57.314 58.200 0.022 0.000 1.010 181 S CB 1.115 64.350 63.200 0.058 0.000 0.944 181 S HN 0.214 nan 8.310 nan 0.000 0.536 182 P HA -0.073 nan 4.420 nan 0.000 0.216 182 P C 1.553 178.927 177.300 0.123 0.000 1.150 182 P CA 1.939 65.093 63.100 0.091 0.000 0.843 182 P CB -0.229 31.505 31.700 0.056 0.000 0.787 183 A N -1.278 121.615 122.820 0.122 0.000 1.933 183 A HA -0.197 4.123 4.320 0.001 0.000 0.218 183 A C 2.109 179.808 177.584 0.193 0.000 1.175 183 A CA 1.265 53.376 52.037 0.123 0.000 0.628 183 A CB -1.836 17.223 19.000 0.097 0.000 0.814 183 A HN 0.194 nan 8.150 nan 0.000 0.444 184 F N 0.750 120.749 119.950 0.081 0.000 2.095 184 F HA -0.219 4.308 4.527 0.000 0.000 0.298 184 F C 1.955 177.876 175.800 0.201 0.000 1.104 184 F CA 1.708 59.798 58.000 0.150 0.000 1.232 184 F CB -0.048 39.000 39.000 0.081 0.000 0.987 184 F HN 0.142 nan 8.300 nan 0.000 0.475 185 I N 0.667 121.490 120.570 0.421 0.000 2.163 185 I HA -0.305 3.866 4.170 0.001 0.000 0.243 185 I C 2.371 178.572 176.117 0.140 0.000 1.085 185 I CA 1.941 63.398 61.300 0.261 0.000 1.347 185 I CB -1.897 36.219 38.000 0.193 0.000 1.044 185 I HN 0.224 nan 8.210 nan 0.000 0.408 186 T N 0.547 115.163 114.554 0.104 0.000 2.684 186 T HA -0.237 4.114 4.350 0.001 0.000 0.267 186 T C 1.892 176.588 174.700 -0.007 0.000 1.036 186 T CA 1.347 63.471 62.100 0.041 0.000 1.148 186 T CB -0.298 68.589 68.868 0.032 0.000 0.863 186 T HN 0.393 nan 8.240 nan 0.000 0.436 187 Q N -0.268 119.517 119.800 -0.025 0.000 2.135 187 Q HA -0.170 4.170 4.340 0.001 0.000 0.204 187 Q C 2.183 178.004 176.000 -0.299 0.000 0.981 187 Q CA 1.611 57.316 55.803 -0.164 0.000 0.856 187 Q CB -0.171 28.443 28.738 -0.207 0.000 0.902 187 Q HN 0.698 nan 8.270 nan 0.000 0.425 188 H N -1.274 117.659 119.070 -0.228 0.000 2.465 188 H HA -0.000 4.556 4.556 0.001 0.000 0.289 188 H C 2.044 177.297 175.328 -0.124 0.000 1.022 188 H CA 0.735 56.652 56.048 -0.218 0.000 1.340 188 H CB 0.122 29.717 29.762 -0.279 0.000 1.437 188 H HN -0.046 nan 8.280 nan 0.000 0.539 189 V N 0.438 120.367 119.914 0.026 0.000 2.392 189 V HA -0.286 3.834 4.120 0.001 0.000 0.249 189 V C 2.093 178.159 176.094 -0.047 0.000 1.059 189 V CA 2.354 64.654 62.300 -0.001 0.000 1.051 189 V CB -0.709 31.118 31.823 0.007 0.000 0.658 189 V HN 0.539 nan 8.190 nan 0.000 0.455 190 T N 0.340 114.844 114.554 -0.084 0.000 2.803 190 T HA -0.160 4.191 4.350 0.001 0.000 0.269 190 T C 1.744 176.353 174.700 -0.152 0.000 1.052 190 T CA 1.140 63.172 62.100 -0.113 0.000 1.136 190 T CB -0.292 68.492 68.868 -0.140 0.000 0.864 190 T HN 0.175 nan 8.240 nan 0.000 0.467 191 L N 0.431 121.540 121.223 -0.190 0.000 2.275 191 L HA 0.100 4.441 4.340 0.001 0.000 0.215 191 L C 1.955 178.762 176.870 -0.105 0.000 1.119 191 L CA 0.884 55.585 54.840 -0.231 0.000 0.790 191 L CB -1.060 40.833 42.059 -0.277 0.000 0.919 191 L HN 0.221 nan 8.230 nan 0.000 0.443 192 L N -0.855 120.333 121.223 -0.060 0.000 2.201 192 L HA -0.080 4.260 4.340 0.001 0.000 0.212 192 L C 0.594 177.447 176.870 -0.028 0.000 1.105 192 L CA 1.200 56.026 54.840 -0.023 0.000 0.775 192 L CB -0.561 41.490 42.059 -0.013 0.000 0.913 192 L HN 0.267 nan 8.230 nan 0.000 0.440 193 D N -0.556 119.815 120.400 -0.048 0.000 2.621 193 D HA 0.204 4.844 4.640 0.001 0.000 0.274 193 D C -1.033 175.225 176.300 -0.070 0.000 1.215 193 D CA -0.282 53.692 54.000 -0.042 0.000 0.810 193 D CB 0.193 40.977 40.800 -0.028 0.000 1.248 193 D HN -0.270 nan 8.370 nan 0.000 0.517 194 L N 2.214 123.385 121.223 -0.087 0.000 2.334 194 L HA 0.573 4.913 4.340 0.001 0.000 0.277 194 L C -1.788 174.989 176.870 -0.154 0.000 1.075 194 L CA -2.104 52.653 54.840 -0.138 0.000 0.804 194 L CB 0.680 42.659 42.059 -0.133 0.000 1.174 194 L HN 0.215 nan 8.230 nan 0.000 0.438 195 P HA -0.001 nan 4.420 nan 0.000 0.265 195 P C 0.541 177.708 177.300 -0.221 0.000 1.187 195 P CA -0.043 62.847 63.100 -0.351 0.000 0.766 195 P CB 0.583 31.678 31.700 -1.008 0.000 0.820 196 E N 3.436 123.571 120.200 -0.108 0.000 2.114 196 E HA -0.297 4.054 4.350 0.001 0.000 0.199 196 E C 1.619 178.195 176.600 -0.040 0.000 1.008 196 E CA 2.036 58.410 56.400 -0.044 0.000 0.810 196 E CB -0.284 29.416 29.700 0.000 0.000 0.739 196 E HN 0.203 nan 8.360 nan 0.000 0.456 197 K N 0.044 120.414 120.400 -0.050 0.000 2.103 197 K HA 0.073 4.394 4.320 0.001 0.000 0.204 197 K C 1.988 178.578 176.600 -0.016 0.000 1.052 197 K CA 1.356 57.639 56.287 -0.007 0.000 0.945 197 K CB -0.260 32.266 32.500 0.044 0.000 0.722 197 K HN 0.323 nan 8.250 nan 0.000 0.443 198 I N 0.159 120.679 120.570 -0.084 0.000 2.500 198 I HA -0.120 4.050 4.170 0.001 0.000 0.252 198 I C 2.076 178.191 176.117 -0.004 0.000 1.142 198 I CA 0.832 62.097 61.300 -0.059 0.000 1.451 198 I CB -0.241 37.663 38.000 -0.160 0.000 1.093 198 I HN 0.169 nan 8.210 nan 0.000 0.430 199 A N 0.554 123.362 122.820 -0.020 0.000 1.969 199 A HA -0.197 4.124 4.320 0.001 0.000 0.218 199 A C 1.936 179.576 177.584 0.093 0.000 1.169 199 A CA 1.707 53.774 52.037 0.051 0.000 0.635 199 A CB -0.407 18.602 19.000 0.016 0.000 0.810 199 A HN 0.318 nan 8.150 nan 0.000 0.445 200 D N 0.225 120.653 120.400 0.046 0.000 2.091 200 D HA -0.039 4.602 4.640 0.001 0.000 0.199 200 D C 2.347 178.673 176.300 0.043 0.000 0.980 200 D CA 1.498 55.519 54.000 0.034 0.000 0.831 200 D CB -0.647 40.163 40.800 0.017 0.000 0.987 200 D HN 0.367 nan 8.370 nan 0.000 0.460 201 A N 0.788 123.641 122.820 0.055 0.000 1.940 201 A HA -0.254 4.066 4.320 0.001 0.000 0.221 201 A C 2.102 179.750 177.584 0.107 0.000 1.190 201 A CA 1.718 53.795 52.037 0.066 0.000 0.647 201 A CB -1.023 18.023 19.000 0.077 0.000 0.821 201 A HN 0.311 nan 8.150 nan 0.000 0.457 202 F N 0.712 120.647 119.950 -0.026 0.000 2.179 202 F HA -0.004 4.524 4.527 0.001 0.000 0.292 202 F C 1.947 177.733 175.800 -0.024 0.000 1.089 202 F CA 1.577 59.561 58.000 -0.028 0.000 1.295 202 F CB -0.254 38.722 39.000 -0.040 0.000 1.041 202 F HN 0.172 nan 8.300 nan 0.000 0.487 203 N N -0.154 118.468 118.700 -0.129 0.000 2.309 203 N HA -0.154 4.587 4.740 0.001 0.000 0.182 203 N C 2.033 177.439 175.510 -0.174 0.000 1.018 203 N CA 1.660 54.578 53.050 -0.220 0.000 0.876 203 N CB -0.748 37.710 38.487 -0.049 0.000 0.972 203 N HN 0.440 nan 8.380 nan 0.000 0.434 204 T N -1.238 113.253 114.554 -0.105 0.000 2.985 204 T HA 0.080 4.430 4.350 0.001 0.000 0.266 204 T C 1.266 175.905 174.700 -0.101 0.000 1.076 204 T CA 1.625 63.676 62.100 -0.083 0.000 1.135 204 T CB -0.177 68.664 68.868 -0.045 0.000 0.890 204 T HN 0.381 nan 8.240 nan 0.000 0.480 205 G N 1.030 109.754 108.800 -0.126 0.000 2.144 205 G HA2 -0.257 3.704 3.960 0.001 0.000 0.218 205 G HA3 -0.257 3.704 3.960 0.001 0.000 0.218 205 G C 0.789 175.662 174.900 -0.046 0.000 0.988 205 G CA 0.703 45.739 45.100 -0.107 0.000 0.659 205 G HN 0.657 nan 8.290 nan 0.000 0.522 206 R N -0.287 120.198 120.500 -0.025 0.000 2.148 206 R HA 0.263 4.604 4.340 0.001 0.000 0.227 206 R C 0.518 176.831 176.300 0.022 0.000 1.103 206 R CA 1.802 57.898 56.100 -0.007 0.000 0.983 206 R CB 0.053 30.349 30.300 -0.007 0.000 0.874 206 R HN 0.382 nan 8.270 nan 0.000 0.451 207 V N 1.026 120.975 119.914 0.058 0.000 2.525 207 V HA 0.330 4.450 4.120 0.001 0.000 0.299 207 V C 0.068 176.248 176.094 0.143 0.000 1.034 207 V CA -0.717 61.644 62.300 0.102 0.000 0.863 207 V CB 1.779 33.682 31.823 0.133 0.000 0.999 207 V HN 0.256 nan 8.190 nan 0.000 0.423 208 R N 1.130 121.695 120.500 0.109 0.000 2.373 208 R HA 0.183 4.523 4.340 0.001 0.000 0.221 208 R C 0.165 176.549 176.300 0.141 0.000 0.893 208 R CA -0.284 55.886 56.100 0.116 0.000 1.049 208 R CB 0.562 30.888 30.300 0.043 0.000 1.119 208 R HN 0.641 nan 8.270 nan 0.000 0.535 209 D N 1.409 121.870 120.400 0.101 0.000 2.374 209 D HA 0.026 4.667 4.640 0.001 0.000 0.240 209 D C 1.220 177.529 176.300 0.016 0.000 1.229 209 D CA 0.007 54.040 54.000 0.056 0.000 0.895 209 D CB 1.444 42.271 40.800 0.044 0.000 1.046 209 D HN -0.209 nan 8.370 nan 0.000 0.498 210 V N 3.698 123.595 119.914 -0.028 0.000 2.453 210 V HA -0.265 3.855 4.120 0.001 0.000 0.252 210 V C 2.375 178.376 176.094 -0.156 0.000 1.068 210 V CA 1.964 64.166 62.300 -0.163 0.000 1.070 210 V CB -0.516 31.148 31.823 -0.264 0.000 0.664 210 V HN 0.591 nan 8.190 nan 0.000 0.461 211 T N -0.434 114.069 114.554 -0.085 0.000 2.777 211 T HA -0.125 4.226 4.350 0.001 0.000 0.266 211 T C 1.934 176.604 174.700 -0.050 0.000 1.040 211 T CA 1.505 63.568 62.100 -0.063 0.000 1.141 211 T CB -0.113 68.740 68.868 -0.024 0.000 0.868 211 T HN 0.303 nan 8.240 nan 0.000 0.444 212 V N 1.357 121.256 119.914 -0.026 0.000 2.427 212 V HA -0.130 3.991 4.120 0.001 0.000 0.248 212 V C 2.641 178.720 176.094 -0.024 0.000 1.051 212 V CA 1.172 63.469 62.300 -0.005 0.000 1.048 212 V CB -0.620 31.225 31.823 0.037 0.000 0.666 212 V HN 0.312 nan 8.190 nan 0.000 0.456 213 V N 0.477 120.352 119.914 -0.064 0.000 2.332 213 V HA -0.274 3.846 4.120 0.001 0.000 0.248 213 V C 2.253 178.271 176.094 -0.127 0.000 1.055 213 V CA 2.189 64.418 62.300 -0.118 0.000 1.038 213 V CB -0.834 30.831 31.823 -0.264 0.000 0.651 213 V HN 0.607 nan 8.190 nan 0.000 0.450 214 N N -0.209 118.412 118.700 -0.132 0.000 2.244 214 N HA -0.165 4.575 4.740 0.001 0.000 0.183 214 N C 1.873 177.344 175.510 -0.065 0.000 1.016 214 N CA 1.380 54.365 53.050 -0.109 0.000 0.866 214 N CB -0.012 38.407 38.487 -0.112 0.000 0.980 214 N HN 0.626 nan 8.380 nan 0.000 0.430 215 E N 0.786 120.956 120.200 -0.050 0.000 2.107 215 E HA -0.036 4.315 4.350 0.001 0.000 0.191 215 E C 2.127 178.707 176.600 -0.033 0.000 0.982 215 E CA 0.432 56.809 56.400 -0.037 0.000 0.809 215 E CB 0.053 29.732 29.700 -0.035 0.000 0.756 215 E HN 0.265 nan 8.360 nan 0.000 0.459 216 L N 0.361 121.567 121.223 -0.027 0.000 2.046 216 L HA -0.187 4.154 4.340 0.001 0.000 0.208 216 L C 2.414 179.299 176.870 0.026 0.000 1.077 216 L CA 0.775 55.613 54.840 -0.003 0.000 0.747 216 L CB -0.325 41.748 42.059 0.023 0.000 0.896 216 L HN 0.070 nan 8.230 nan 0.000 0.432 217 V N -0.673 119.230 119.914 -0.019 0.000 2.407 217 V HA -0.275 3.846 4.120 0.001 0.000 0.248 217 V C 2.531 178.665 176.094 0.067 0.000 1.055 217 V CA 2.265 64.559 62.300 -0.010 0.000 1.049 217 V CB -0.633 31.143 31.823 -0.078 0.000 0.662 217 V HN 0.488 nan 8.190 nan 0.000 0.455 218 T N 0.372 114.942 114.554 0.026 0.000 2.746 218 T HA -0.152 4.198 4.350 0.001 0.000 0.267 218 T C 2.005 176.730 174.700 0.042 0.000 1.039 218 T CA 1.602 63.717 62.100 0.026 0.000 1.142 218 T CB -0.358 68.509 68.868 -0.001 0.000 0.866 218 T HN 0.572 nan 8.240 nan 0.000 0.444 219 A N 0.442 123.285 122.820 0.039 0.000 1.968 219 A HA 0.088 4.409 4.320 0.001 0.000 0.217 219 A C 1.959 179.591 177.584 0.080 0.000 1.169 219 A CA 0.882 52.934 52.037 0.025 0.000 0.638 219 A CB -0.795 18.193 19.000 -0.021 0.000 0.812 219 A HN 0.554 nan 8.150 nan 0.000 0.446 220 F N 0.366 120.297 119.950 -0.032 0.000 2.367 220 F HA 0.017 4.544 4.527 0.001 0.000 0.298 220 F C 1.927 177.720 175.800 -0.013 0.000 1.094 220 F CA 1.375 59.366 58.000 -0.014 0.000 1.409 220 F CB 0.041 39.039 39.000 -0.004 0.000 1.064 220 F HN 0.079 nan 8.300 nan 0.000 0.528 221 K N 0.100 120.615 120.400 0.192 0.000 2.211 221 K HA -0.109 4.211 4.320 0.001 0.000 0.203 221 K C 1.685 178.269 176.600 -0.026 0.000 1.050 221 K CA 1.069 57.408 56.287 0.088 0.000 0.945 221 K CB 0.046 32.593 32.500 0.079 0.000 0.732 221 K HN 0.106 nan 8.250 nan 0.000 0.451 222 K N -0.197 120.182 120.400 -0.036 0.000 2.334 222 K HA 0.114 4.434 4.320 0.001 0.000 0.195 222 K C 0.353 176.898 176.600 -0.091 0.000 1.045 222 K CA 0.434 56.688 56.287 -0.055 0.000 1.004 222 K CB 0.836 33.314 32.500 -0.036 0.000 0.837 222 K HN -0.027 nan 8.250 nan 0.000 0.510 223 R N 0.299 120.720 120.500 -0.132 0.000 2.640 223 R HA 0.185 4.526 4.340 0.001 0.000 0.240 223 R C -2.426 173.725 176.300 -0.250 0.000 1.519 223 R CA -1.289 54.724 56.100 -0.145 0.000 1.570 223 R CB 0.584 30.836 30.300 -0.080 0.000 1.446 223 R HN -0.112 nan 8.270 nan 0.000 0.738 224 P HA -0.187 nan 4.420 nan 0.000 0.217 224 P C 1.149 178.185 177.300 -0.441 0.000 1.151 224 P CA 1.334 63.894 63.100 -0.901 0.000 0.849 224 P CB 0.520 31.712 31.700 -0.847 0.000 0.787 225 E N -0.808 119.271 120.200 -0.201 0.000 2.086 225 E HA -0.132 4.218 4.350 0.001 0.000 0.190 225 E C 1.847 178.456 176.600 0.015 0.000 0.975 225 E CA 0.587 56.951 56.400 -0.060 0.000 0.813 225 E CB -0.030 29.647 29.700 -0.038 0.000 0.768 225 E HN 0.221 nan 8.360 nan 0.000 0.457 226 E N -0.067 120.139 120.200 0.011 0.000 2.051 226 E HA -0.167 4.183 4.350 0.001 0.000 0.192 226 E C 2.058 178.735 176.600 0.127 0.000 0.991 226 E CA 1.250 57.694 56.400 0.074 0.000 0.799 226 E CB 0.037 29.777 29.700 0.067 0.000 0.748 226 E HN 0.053 nan 8.360 nan 0.000 0.449 227 V N 0.991 120.967 119.914 0.103 0.000 2.343 227 V HA -0.257 3.864 4.120 0.001 0.000 0.247 227 V C 2.321 178.601 176.094 0.310 0.000 1.051 227 V CA 2.025 64.441 62.300 0.192 0.000 1.036 227 V CB -0.395 31.555 31.823 0.210 0.000 0.654 227 V HN 0.249 nan 8.190 nan 0.000 0.451 228 E N 0.704 121.069 120.200 0.276 0.000 2.110 228 E HA -0.196 4.155 4.350 0.001 0.000 0.193 228 E C 2.083 178.803 176.600 0.200 0.000 0.988 228 E CA 1.677 58.237 56.400 0.267 0.000 0.804 228 E CB -0.378 29.463 29.700 0.235 0.000 0.745 228 E HN 0.540 nan 8.360 nan 0.000 0.458 229 A N -0.015 122.913 122.820 0.180 0.000 1.855 229 A HA -0.143 4.178 4.320 0.001 0.000 0.215 229 A C 2.098 179.790 177.584 0.179 0.000 1.191 229 A CA 1.379 53.505 52.037 0.147 0.000 0.613 229 A CB -1.421 17.656 19.000 0.127 0.000 0.829 229 A HN 0.625 nan 8.150 nan 0.000 0.442 230 W N 0.704 122.024 121.300 0.035 0.000 2.304 230 W HA -0.248 4.412 4.660 0.001 0.000 0.315 230 W C 1.818 178.350 176.519 0.022 0.000 1.233 230 W CA 2.348 59.705 57.345 0.020 0.000 1.261 230 W CB -0.352 29.124 29.460 0.026 0.000 1.150 230 W HN 0.282 nan 8.180 nan 0.000 0.494 231 L N -0.201 121.166 121.223 0.241 0.000 2.093 231 L HA -0.200 4.140 4.340 0.001 0.000 0.208 231 L C 2.210 179.065 176.870 -0.027 0.000 1.085 231 L CA 1.434 56.310 54.840 0.061 0.000 0.755 231 L CB -0.923 41.240 42.059 0.174 0.000 0.904 231 L HN -0.109 nan 8.230 nan 0.000 0.435 232 D N -0.103 120.309 120.400 0.020 0.000 2.221 232 D HA -0.183 4.458 4.640 0.001 0.000 0.204 232 D C 0.836 177.107 176.300 -0.048 0.000 0.982 232 D CA 0.947 54.947 54.000 -0.000 0.000 0.857 232 D CB -0.233 40.583 40.800 0.028 0.000 0.934 232 D HN 0.259 nan 8.370 nan 0.000 0.475 233 D N 1.562 121.905 120.400 -0.094 0.000 2.346 233 D HA -0.065 4.576 4.640 0.001 0.000 0.267 233 D C 0.411 176.612 176.300 -0.165 0.000 1.320 233 D CA -0.001 53.916 54.000 -0.137 0.000 0.951 233 D CB 0.559 41.240 40.800 -0.198 0.000 1.079 233 D HN -0.049 nan 8.370 nan 0.000 0.509 234 D N 1.919 122.251 120.400 -0.112 0.000 2.348 234 D HA -0.106 4.535 4.640 0.001 0.000 0.216 234 D C 1.772 178.003 176.300 -0.115 0.000 0.970 234 D CA 0.811 54.750 54.000 -0.103 0.000 0.889 234 D CB 0.220 40.980 40.800 -0.067 0.000 0.912 234 D HN 0.532 nan 8.370 nan 0.000 0.524 235 T N -2.449 112.027 114.554 -0.130 0.000 3.057 235 T HA -0.029 4.321 4.350 0.001 0.000 0.254 235 T C 1.092 175.689 174.700 -0.171 0.000 1.094 235 T CA -0.258 61.768 62.100 -0.123 0.000 1.088 235 T CB 0.146 68.954 68.868 -0.099 0.000 0.934 235 T HN -0.200 nan 8.240 nan 0.000 0.497 236 Q N 2.424 122.064 119.800 -0.267 0.000 2.247 236 Q HA 0.167 4.507 4.340 0.001 0.000 0.288 236 Q C -0.412 175.392 176.000 -0.327 0.000 1.079 236 Q CA 0.262 55.816 55.803 -0.415 0.000 0.932 236 Q CB 0.321 28.575 28.738 -0.807 0.000 1.133 236 Q HN 0.237 nan 8.270 nan 0.000 0.377 237 E N 3.623 123.698 120.200 -0.208 0.000 2.313 237 E HA 0.308 4.658 4.350 0.001 0.000 0.276 237 E C -0.795 175.779 176.600 -0.043 0.000 1.031 237 E CA -0.162 56.178 56.400 -0.100 0.000 0.857 237 E CB 0.539 30.216 29.700 -0.037 0.000 1.040 237 E HN 0.622 nan 8.360 nan 0.000 0.408 238 I N 4.040 124.619 120.570 0.016 0.000 2.405 238 I HA 0.274 4.444 4.170 0.001 0.000 0.280 238 I C 0.069 176.270 176.117 0.139 0.000 1.027 238 I CA -0.473 60.922 61.300 0.157 0.000 1.161 238 I CB 1.067 39.153 38.000 0.142 0.000 1.300 238 I HN 0.434 nan 8.210 nan 0.000 0.463 239 T N 0.908 115.558 114.554 0.161 0.000 2.864 239 T HA 0.467 4.817 4.350 0.001 0.000 0.289 239 T C 0.947 175.704 174.700 0.095 0.000 1.082 239 T CA -0.883 61.278 62.100 0.102 0.000 1.009 239 T CB 2.033 70.947 68.868 0.077 0.000 1.234 239 T HN 0.440 nan 8.240 nan 0.000 0.526 240 R N 0.059 120.595 120.500 0.061 0.000 2.105 240 R HA -0.009 4.331 4.340 0.001 0.000 0.239 240 R C 2.575 178.898 176.300 0.038 0.000 1.135 240 R CA 1.802 57.926 56.100 0.040 0.000 0.967 240 R CB -1.002 29.314 30.300 0.028 0.000 0.861 240 R HN 0.845 nan 8.270 nan 0.000 0.442 241 G N 0.399 109.227 108.800 0.047 0.000 2.433 241 G HA2 -0.315 3.645 3.960 0.001 0.000 0.216 241 G HA3 -0.315 3.645 3.960 0.001 0.000 0.216 241 G C 1.563 176.499 174.900 0.060 0.000 1.186 241 G CA 1.449 46.576 45.100 0.046 0.000 0.779 241 G HN 0.478 nan 8.290 nan 0.000 0.543 242 T N -0.949 113.670 114.554 0.108 0.000 2.821 242 T HA -0.054 4.296 4.350 0.001 0.000 0.267 242 T C 2.283 177.040 174.700 0.096 0.000 1.046 242 T CA 1.398 63.606 62.100 0.180 0.000 1.139 242 T CB -0.413 68.658 68.868 0.339 0.000 0.871 242 T HN 0.005 nan 8.240 nan 0.000 0.454 243 V N 1.741 121.679 119.914 0.041 0.000 2.427 243 V HA -0.086 4.034 4.120 0.001 0.000 0.248 243 V C 2.812 178.824 176.094 -0.138 0.000 1.051 243 V CA 1.961 64.168 62.300 -0.154 0.000 1.048 243 V CB -0.688 31.091 31.823 -0.074 0.000 0.666 243 V HN 0.545 nan 8.190 nan 0.000 0.456 244 K N 0.007 120.376 120.400 -0.051 0.000 2.057 244 K HA -0.152 4.169 4.320 0.001 0.000 0.207 244 K C 2.112 178.691 176.600 -0.035 0.000 1.049 244 K CA 1.515 57.781 56.287 -0.036 0.000 0.931 244 K CB -0.209 32.287 32.500 -0.007 0.000 0.714 244 K HN 0.380 nan 8.250 nan 0.000 0.440 245 L N 0.741 121.952 121.223 -0.021 0.000 2.046 245 L HA -0.201 4.139 4.340 0.001 0.000 0.208 245 L C 2.474 179.331 176.870 -0.022 0.000 1.077 245 L CA 0.581 55.422 54.840 0.002 0.000 0.747 245 L CB -0.528 41.545 42.059 0.023 0.000 0.896 245 L HN 0.288 nan 8.230 nan 0.000 0.432 246 L N 0.106 121.235 121.223 -0.157 0.000 2.042 246 L HA -0.211 4.129 4.340 0.001 0.000 0.210 246 L C 2.716 179.517 176.870 -0.114 0.000 1.076 246 L CA 1.785 56.458 54.840 -0.279 0.000 0.749 246 L CB -0.507 41.086 42.059 -0.777 0.000 0.893 246 L HN 0.111 nan 8.230 nan 0.000 0.432 247 R N -0.683 119.749 120.500 -0.113 0.000 2.073 247 R HA -0.107 4.233 4.340 0.001 0.000 0.229 247 R C 2.189 178.478 176.300 -0.018 0.000 1.120 247 R CA 1.344 57.404 56.100 -0.066 0.000 0.967 247 R CB -0.396 29.862 30.300 -0.070 0.000 0.862 247 R HN 0.451 nan 8.270 nan 0.000 0.436 248 E N 0.318 120.520 120.200 0.002 0.000 2.097 248 E HA -0.233 4.118 4.350 0.001 0.000 0.196 248 E C 1.571 178.199 176.600 0.046 0.000 1.000 248 E CA 1.428 57.841 56.400 0.022 0.000 0.804 248 E CB -0.164 29.558 29.700 0.038 0.000 0.740 248 E HN 0.200 nan 8.360 nan 0.000 0.454 249 F N 0.906 120.820 119.950 -0.059 0.000 2.365 249 F HA -0.025 4.502 4.527 0.000 0.000 0.300 249 F C 0.515 176.287 175.800 -0.047 0.000 1.090 249 F CA 0.651 58.624 58.000 -0.046 0.000 1.408 249 F CB 0.227 39.200 39.000 -0.046 0.000 1.060 249 F HN -0.144 nan 8.300 nan 0.000 0.534 250 L N 2.355 123.539 121.223 -0.066 0.000 2.375 250 L HA 0.291 4.632 4.340 0.001 0.000 0.276 250 L C -0.971 175.814 176.870 -0.141 0.000 1.162 250 L CA -0.107 54.651 54.840 -0.137 0.000 0.991 250 L CB -0.559 41.468 42.059 -0.053 0.000 1.315 250 L HN 0.055 nan 8.230 nan 0.000 0.431 251 D N 0.000 120.277 120.400 -0.205 0.000 6.856 251 D HA 0.000 4.640 4.640 0.001 0.000 0.175 251 D CA 0.000 53.912 54.000 -0.146 0.000 0.868 251 D CB 0.000 40.735 40.800 -0.108 0.000 0.688 251 D HN 0.000 nan 8.370 nan 0.000 0.683