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 2gol_1_D DATA FIRST_RESID 144 DATA SEQUENCE HQAISPRTLN AWVKVVEEKA FSPEVIPMFS ALSEGATPQD LNTMLNTVGG DATA SEQUENCE HQAAMQMLKE TINEEAAEWD RLHPVHAGPI APGQMREPRG SDIAGTTSTL DATA SEQUENCE QEQIGWMTHN PPIPVGEIYK RWIILGLNKI VRMYS 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 H HA 0.000 nan 4.556 nan 0.000 0.296 144 H C 0.000 175.314 175.328 -0.023 0.000 0.993 144 H CA 0.000 56.036 56.048 -0.021 0.000 1.023 144 H CB 0.000 29.751 29.762 -0.018 0.000 1.292 145 Q N 2.608 121.878 119.800 -0.883 0.000 2.377 145 Q HA 0.472 4.812 4.340 0.001 0.000 0.249 145 Q C 0.208 175.991 176.000 -0.360 0.000 1.005 145 Q CA 0.261 55.766 55.803 -0.497 0.000 0.912 145 Q CB 1.038 29.572 28.738 -0.340 0.000 1.223 145 Q HN 0.607 nan 8.270 nan 0.000 0.459 146 A N 4.564 127.330 122.820 -0.089 0.000 2.215 146 A HA 0.078 4.399 4.320 0.001 0.000 0.208 146 A C 0.241 177.829 177.584 0.007 0.000 1.296 146 A CA -0.133 51.921 52.037 0.028 0.000 0.918 146 A CB -1.102 17.922 19.000 0.039 0.000 0.806 146 A HN 0.900 nan 8.150 nan 0.000 0.490 147 I N 0.330 120.881 120.570 -0.032 0.000 8.240 147 I HA -0.230 3.941 4.170 0.001 0.000 0.126 147 I C 0.793 176.902 176.117 -0.014 0.000 1.791 147 I CA 0.722 62.004 61.300 -0.031 0.000 2.143 147 I CB -0.854 37.132 38.000 -0.024 0.000 3.682 147 I HN 0.614 nan 8.210 nan 0.000 0.201 148 S N 6.251 121.939 115.700 -0.020 0.000 2.593 148 S HA 0.455 4.926 4.470 0.001 0.000 0.269 148 S C -1.325 173.280 174.600 0.009 0.000 1.334 148 S CA -0.604 57.592 58.200 -0.007 0.000 1.015 148 S CB 1.078 64.271 63.200 -0.012 0.000 0.912 148 S HN 0.499 nan 8.310 nan 0.000 0.541 149 P HA -0.129 nan 4.420 nan 0.000 0.217 149 P C 1.608 178.924 177.300 0.026 0.000 1.151 149 P CA 1.035 64.148 63.100 0.023 0.000 0.849 149 P CB 0.088 31.799 31.700 0.017 0.000 0.787 150 R N -1.009 119.501 120.500 0.016 0.000 2.073 150 R HA -0.035 4.305 4.340 0.001 0.000 0.234 150 R C 2.198 178.514 176.300 0.028 0.000 1.134 150 R CA 1.620 57.730 56.100 0.017 0.000 0.952 150 R CB -1.921 28.383 30.300 0.007 0.000 0.850 150 R HN 0.233 nan 8.270 nan 0.000 0.433 151 T N 2.262 116.829 114.554 0.022 0.000 2.708 151 T HA -0.130 4.220 4.350 0.001 0.000 0.266 151 T C 2.041 176.791 174.700 0.083 0.000 1.037 151 T CA 1.085 63.203 62.100 0.031 0.000 1.146 151 T CB -0.298 68.565 68.868 -0.008 0.000 0.865 151 T HN 0.065 nan 8.240 nan 0.000 0.435 152 L N 1.377 122.649 121.223 0.082 0.000 1.989 152 L HA -0.159 4.182 4.340 0.001 0.000 0.211 152 L C 2.433 179.396 176.870 0.156 0.000 1.071 152 L CA 1.479 56.403 54.840 0.140 0.000 0.749 152 L CB -0.469 41.650 42.059 0.100 0.000 0.890 152 L HN 0.167 nan 8.230 nan 0.000 0.431 153 N N -0.243 118.509 118.700 0.087 0.000 2.104 153 N HA -0.200 4.540 4.740 0.001 0.000 0.190 153 N C 1.772 177.311 175.510 0.048 0.000 1.024 153 N CA 1.564 54.647 53.050 0.053 0.000 0.853 153 N CB -0.502 38.003 38.487 0.030 0.000 1.008 153 N HN 0.472 nan 8.380 nan 0.000 0.424 154 A N 0.907 123.769 122.820 0.069 0.000 1.933 154 A HA -0.160 4.161 4.320 0.001 0.000 0.218 154 A C 2.097 179.746 177.584 0.108 0.000 1.175 154 A CA 1.133 53.211 52.037 0.067 0.000 0.628 154 A CB -1.023 18.017 19.000 0.068 0.000 0.814 154 A HN 0.639 nan 8.150 nan 0.000 0.444 155 W N 0.800 122.094 121.300 -0.009 0.000 2.379 155 W HA -0.157 4.503 4.660 0.001 0.000 0.307 155 W C 1.607 178.123 176.519 -0.005 0.000 1.200 155 W CA 1.841 59.190 57.345 0.006 0.000 1.297 155 W CB -0.334 29.145 29.460 0.031 0.000 1.140 155 W HN 0.165 nan 8.180 nan 0.000 0.507 156 V N 2.259 122.053 119.914 -0.201 0.000 2.370 156 V HA -0.350 3.770 4.120 0.001 0.000 0.252 156 V C 2.457 178.364 176.094 -0.311 0.000 1.068 156 V CA 2.235 64.350 62.300 -0.307 0.000 1.061 156 V CB -0.829 30.937 31.823 -0.095 0.000 0.656 156 V HN 0.123 nan 8.190 nan 0.000 0.455 157 K N -0.756 119.525 120.400 -0.199 0.000 2.211 157 K HA 0.117 4.438 4.320 0.001 0.000 0.201 157 K C 2.080 178.563 176.600 -0.195 0.000 1.052 157 K CA 0.593 56.785 56.287 -0.159 0.000 0.973 157 K CB -0.331 32.121 32.500 -0.081 0.000 0.766 157 K HN 0.391 nan 8.250 nan 0.000 0.466 158 V N 1.547 121.332 119.914 -0.216 0.000 2.392 158 V HA -0.205 3.916 4.120 0.001 0.000 0.249 158 V C 2.385 178.251 176.094 -0.380 0.000 1.059 158 V CA 1.428 63.600 62.300 -0.213 0.000 1.051 158 V CB -0.291 31.487 31.823 -0.076 0.000 0.658 158 V HN -0.043 nan 8.190 nan 0.000 0.455 159 V N -0.667 118.868 119.914 -0.632 0.000 2.302 159 V HA -0.198 3.922 4.120 0.001 0.000 0.243 159 V C 2.302 178.132 176.094 -0.440 0.000 1.036 159 V CA 1.798 63.662 62.300 -0.728 0.000 1.020 159 V CB -0.653 30.564 31.823 -1.010 0.000 0.657 159 V HN 0.534 nan 8.190 nan 0.000 0.453 160 E N -0.036 119.977 120.200 -0.313 0.000 2.114 160 E HA -0.333 4.017 4.350 0.001 0.000 0.199 160 E C 2.173 178.689 176.600 -0.141 0.000 1.008 160 E CA 1.972 58.272 56.400 -0.167 0.000 0.810 160 E CB -0.072 29.550 29.700 -0.131 0.000 0.739 160 E HN 0.651 nan 8.360 nan 0.000 0.456 161 E N 0.477 120.582 120.200 -0.158 0.000 2.015 161 E HA -0.117 4.233 4.350 0.001 0.000 0.191 161 E C 1.125 177.657 176.600 -0.114 0.000 0.991 161 E CA 1.279 57.609 56.400 -0.116 0.000 0.802 161 E CB 0.331 29.971 29.700 -0.100 0.000 0.759 161 E HN -0.111 nan 8.360 nan 0.000 0.447 162 K N -0.610 119.695 120.400 -0.158 0.000 2.483 162 K HA 0.365 4.686 4.320 0.001 0.000 0.206 162 K C -0.613 175.872 176.600 -0.191 0.000 1.086 162 K CA 0.338 56.549 56.287 -0.127 0.000 1.052 162 K CB 1.034 33.485 32.500 -0.083 0.000 0.904 162 K HN 0.184 nan 8.250 nan 0.000 0.557 163 A N 1.751 124.367 122.820 -0.339 0.000 1.594 163 A HA -0.183 4.138 4.320 0.001 0.000 0.309 163 A C -0.062 177.207 177.584 -0.525 0.000 1.079 163 A CA 0.896 52.545 52.037 -0.648 0.000 1.316 163 A CB -1.757 17.003 19.000 -0.400 0.000 0.863 163 A HN 0.462 nan 8.150 nan 0.000 0.223 164 F N -0.982 118.866 119.950 -0.170 0.000 2.746 164 F HA -0.234 4.294 4.527 0.001 0.000 0.315 164 F C 1.097 176.879 175.800 -0.030 0.000 0.666 164 F CA 0.581 58.515 58.000 -0.111 0.000 1.381 164 F CB -2.645 36.242 39.000 -0.188 0.000 1.739 164 F HN 0.551 nan 8.300 nan 0.000 0.322 165 S N 1.350 117.097 115.700 0.078 0.000 2.576 165 S HA 0.150 4.620 4.470 0.001 0.000 0.272 165 S C -0.839 173.820 174.600 0.099 0.000 1.352 165 S CA -0.446 57.801 58.200 0.078 0.000 1.021 165 S CB 0.646 63.866 63.200 0.033 0.000 0.887 165 S HN -0.011 nan 8.310 nan 0.000 0.542 166 P HA -0.109 nan 4.420 nan 0.000 0.219 166 P C 1.071 178.424 177.300 0.088 0.000 1.146 166 P CA 0.867 64.021 63.100 0.090 0.000 0.808 166 P CB 0.157 31.899 31.700 0.070 0.000 0.779 167 E N -0.609 119.635 120.200 0.073 0.000 2.482 167 E HA -0.065 4.286 4.350 0.001 0.000 0.196 167 E C 1.671 178.332 176.600 0.101 0.000 1.047 167 E CA 0.087 56.530 56.400 0.073 0.000 0.869 167 E CB -1.058 28.672 29.700 0.050 0.000 0.836 167 E HN -0.100 nan 8.360 nan 0.000 0.520 168 V N 0.082 120.063 119.914 0.112 0.000 2.688 168 V HA -0.219 3.901 4.120 0.001 0.000 0.256 168 V C 1.731 177.987 176.094 0.269 0.000 1.084 168 V CA 1.509 63.916 62.300 0.178 0.000 1.103 168 V CB -0.211 31.694 31.823 0.137 0.000 0.688 168 V HN 0.373 nan 8.190 nan 0.000 0.480 169 I N 0.418 121.106 120.570 0.197 0.000 2.296 169 I HA -0.017 4.153 4.170 0.001 0.000 0.242 169 I C -0.093 176.134 176.117 0.183 0.000 1.087 169 I CA 1.009 62.427 61.300 0.196 0.000 1.393 169 I CB -1.337 36.745 38.000 0.137 0.000 1.093 169 I HN 0.316 nan 8.210 nan 0.000 0.421 170 P HA -0.177 nan 4.420 nan 0.000 0.216 170 P C 1.728 179.083 177.300 0.092 0.000 1.150 170 P CA 1.672 64.827 63.100 0.091 0.000 0.837 170 P CB -0.124 31.617 31.700 0.069 0.000 0.786 171 M N -1.849 117.837 119.600 0.143 0.000 2.123 171 M HA -0.060 4.421 4.480 0.001 0.000 0.263 171 M C 2.226 178.626 176.300 0.167 0.000 1.069 171 M CA 1.302 56.699 55.300 0.162 0.000 1.133 171 M CB -1.943 30.794 32.600 0.227 0.000 1.356 171 M HN -0.106 nan 8.290 nan 0.000 0.415 172 F N 1.579 121.576 119.950 0.078 0.000 2.120 172 F HA -0.219 4.309 4.527 0.001 0.000 0.300 172 F C 2.417 178.087 175.800 -0.217 0.000 1.095 172 F CA 1.754 59.603 58.000 -0.252 0.000 1.249 172 F CB -0.353 38.449 39.000 -0.329 0.000 0.995 172 F HN 0.101 nan 8.300 nan 0.000 0.480 173 S N 0.309 115.953 115.700 -0.093 0.000 2.356 173 S HA -0.161 4.310 4.470 0.001 0.000 0.223 173 S C 2.308 176.772 174.600 -0.227 0.000 1.032 173 S CA 1.137 59.229 58.200 -0.180 0.000 1.005 173 S CB -0.868 62.322 63.200 -0.015 0.000 0.867 173 S HN 0.545 nan 8.310 nan 0.000 0.449 174 A N 1.049 123.787 122.820 -0.137 0.000 1.929 174 A HA 0.121 4.441 4.320 0.001 0.000 0.216 174 A C 2.040 179.525 177.584 -0.166 0.000 1.176 174 A CA 0.906 52.875 52.037 -0.114 0.000 0.628 174 A CB -0.566 18.405 19.000 -0.048 0.000 0.816 174 A HN 0.447 nan 8.150 nan 0.000 0.444 175 L N 0.362 121.460 121.223 -0.208 0.000 2.291 175 L HA -0.071 4.270 4.340 0.001 0.000 0.214 175 L C 2.062 178.725 176.870 -0.346 0.000 1.120 175 L CA 1.293 56.006 54.840 -0.211 0.000 0.799 175 L CB -0.078 41.907 42.059 -0.122 0.000 0.925 175 L HN 0.555 nan 8.230 nan 0.000 0.446 176 S N -2.589 112.786 115.700 -0.542 0.000 2.568 176 S HA 0.083 4.554 4.470 0.001 0.000 0.232 176 S C 0.484 174.865 174.600 -0.365 0.000 0.975 176 S CA -0.533 57.319 58.200 -0.580 0.000 0.949 176 S CB -0.065 62.502 63.200 -1.055 0.000 0.829 176 S HN 0.257 nan 8.310 nan 0.000 0.479 177 E N 1.427 121.469 120.200 -0.264 0.000 2.417 177 E HA 0.362 4.713 4.350 0.001 0.000 0.261 177 E C 1.002 177.528 176.600 -0.124 0.000 1.000 177 E CA 0.773 57.068 56.400 -0.175 0.000 0.919 177 E CB -0.036 29.586 29.700 -0.130 0.000 0.955 177 E HN 0.600 nan 8.360 nan 0.000 0.455 178 G N 2.585 111.337 108.800 -0.079 0.000 2.143 178 G HA2 -0.276 3.684 3.960 0.001 0.000 0.248 178 G HA3 -0.276 3.684 3.960 0.001 0.000 0.248 178 G C 0.156 175.125 174.900 0.113 0.000 0.991 178 G CA 0.086 45.186 45.100 -0.000 0.000 0.689 178 G HN 0.761 nan 8.290 nan 0.000 0.522 179 A N -0.136 122.705 122.820 0.035 0.000 2.271 179 A HA 0.881 5.201 4.320 0.001 0.000 0.288 179 A C 0.951 178.572 177.584 0.062 0.000 1.094 179 A CA 0.779 52.868 52.037 0.087 0.000 0.828 179 A CB 0.470 19.430 19.000 -0.066 0.000 1.091 179 A HN 1.679 nan 8.150 nan 0.000 0.493 180 T N -1.131 113.450 114.554 0.045 0.000 2.899 180 T HA 0.423 4.774 4.350 0.001 0.000 0.284 180 T C -2.058 172.667 174.700 0.042 0.000 1.004 180 T CA -1.402 60.681 62.100 -0.028 0.000 1.043 180 T CB 0.824 69.654 68.868 -0.064 0.000 1.013 180 T HN 0.298 nan 8.240 nan 0.000 0.518 181 P HA -0.178 nan 4.420 nan 0.000 0.216 181 P C 1.767 179.179 177.300 0.187 0.000 1.153 181 P CA 1.151 64.386 63.100 0.224 0.000 0.858 181 P CB 0.043 31.777 31.700 0.057 0.000 0.789 182 Q N -0.344 119.512 119.800 0.092 0.000 2.030 182 Q HA -0.226 4.114 4.340 0.001 0.000 0.204 182 Q C 1.631 177.679 176.000 0.080 0.000 0.986 182 Q CA 1.873 57.723 55.803 0.079 0.000 0.843 182 Q CB -0.519 28.245 28.738 0.044 0.000 0.904 182 Q HN 0.164 nan 8.270 nan 0.000 0.420 183 D N 0.339 120.775 120.400 0.060 0.000 2.149 183 D HA -0.151 4.489 4.640 0.001 0.000 0.198 183 D C 2.003 178.315 176.300 0.020 0.000 0.990 183 D CA 0.859 54.882 54.000 0.037 0.000 0.839 183 D CB -0.194 40.621 40.800 0.025 0.000 0.948 183 D HN 0.294 nan 8.370 nan 0.000 0.460 184 L N 0.671 121.909 121.223 0.026 0.000 2.046 184 L HA -0.170 4.170 4.340 0.001 0.000 0.208 184 L C 2.102 179.007 176.870 0.058 0.000 1.077 184 L CA 0.878 55.709 54.840 -0.014 0.000 0.747 184 L CB -0.341 41.645 42.059 -0.120 0.000 0.896 184 L HN 0.001 nan 8.230 nan 0.000 0.432 185 N N -0.650 118.140 118.700 0.149 0.000 2.142 185 N HA -0.133 4.608 4.740 0.001 0.000 0.186 185 N C 1.817 177.404 175.510 0.129 0.000 1.023 185 N CA 1.735 54.886 53.050 0.167 0.000 0.852 185 N CB -0.518 38.083 38.487 0.191 0.000 0.998 185 N HN 0.265 nan 8.380 nan 0.000 0.424 186 T N 1.985 116.602 114.554 0.105 0.000 2.635 186 T HA -0.140 4.211 4.350 0.001 0.000 0.267 186 T C 2.086 176.866 174.700 0.135 0.000 1.040 186 T CA 1.326 63.486 62.100 0.101 0.000 1.156 186 T CB -0.211 68.703 68.868 0.076 0.000 0.863 186 T HN 0.236 nan 8.240 nan 0.000 0.430 187 M N 0.433 120.102 119.600 0.114 0.000 2.080 187 M HA -0.047 4.433 4.480 0.001 0.000 0.260 187 M C 2.279 178.792 176.300 0.356 0.000 1.068 187 M CA 1.678 57.080 55.300 0.170 0.000 1.109 187 M CB -0.683 31.850 32.600 -0.112 0.000 1.342 187 M HN 0.198 nan 8.290 nan 0.000 0.405 188 L N -0.236 121.133 121.223 0.243 0.000 2.156 188 L HA -0.152 4.189 4.340 0.001 0.000 0.208 188 L C 1.821 178.828 176.870 0.228 0.000 1.095 188 L CA 0.597 55.592 54.840 0.258 0.000 0.770 188 L CB -0.757 41.387 42.059 0.141 0.000 0.914 188 L HN 0.343 nan 8.230 nan 0.000 0.439 189 N N -0.518 118.293 118.700 0.185 0.000 2.494 189 N HA -0.087 4.654 4.740 0.001 0.000 0.182 189 N C 1.758 177.350 175.510 0.137 0.000 1.076 189 N CA 1.485 54.622 53.050 0.145 0.000 0.908 189 N CB -0.017 38.540 38.487 0.117 0.000 0.967 189 N HN 0.426 nan 8.380 nan 0.000 0.449 190 T N -3.239 111.417 114.554 0.170 0.000 3.040 190 T HA 0.178 4.528 4.350 0.001 0.000 0.250 190 T C 0.729 175.483 174.700 0.090 0.000 1.058 190 T CA -0.224 61.952 62.100 0.127 0.000 0.988 190 T CB -0.092 68.861 68.868 0.143 0.000 0.993 190 T HN -0.258 nan 8.240 nan 0.000 0.519 191 V N 2.710 122.699 119.914 0.126 0.000 2.509 191 V HA 0.378 4.499 4.120 0.001 0.000 0.297 191 V C 1.321 177.455 176.094 0.067 0.000 1.014 191 V CA 0.110 62.439 62.300 0.048 0.000 1.127 191 V CB -0.128 31.772 31.823 0.129 0.000 0.925 191 V HN 0.635 nan 8.190 nan 0.000 0.480 192 G N 4.104 112.924 108.800 0.033 0.000 2.355 192 G HA2 0.514 4.474 3.960 0.001 0.000 0.276 192 G HA3 0.514 4.474 3.960 0.001 0.000 0.276 192 G C 0.732 175.696 174.900 0.106 0.000 1.198 192 G CA 0.492 45.620 45.100 0.048 0.000 0.876 192 G HN 1.439 nan 8.290 nan 0.000 0.478 193 G N 2.705 111.534 108.800 0.048 0.000 2.583 193 G HA2 -0.251 3.709 3.960 0.001 0.000 0.292 193 G HA3 -0.251 3.709 3.960 0.001 0.000 0.292 193 G C 0.414 175.372 174.900 0.097 0.000 1.203 193 G CA 0.684 45.778 45.100 -0.010 0.000 0.987 193 G HN 1.949 nan 8.290 nan 0.000 0.554 194 H N -0.287 118.800 119.070 0.029 0.000 2.592 194 H HA -0.146 4.411 4.556 0.001 0.000 0.323 194 H C 1.734 177.093 175.328 0.051 0.000 1.117 194 H CA 1.100 57.183 56.048 0.058 0.000 1.120 194 H CB -1.148 28.715 29.762 0.170 0.000 1.561 194 H HN 0.608 nan 8.280 nan 0.000 0.409 195 Q N 0.184 120.044 119.800 0.100 0.000 2.084 195 Q HA -0.159 4.182 4.340 0.001 0.000 0.202 195 Q C 2.594 178.641 176.000 0.078 0.000 0.978 195 Q CA 1.342 57.193 55.803 0.080 0.000 0.844 195 Q CB 0.010 28.778 28.738 0.050 0.000 0.898 195 Q HN 0.739 nan 8.270 nan 0.000 0.426 196 A N 1.172 124.044 122.820 0.086 0.000 1.865 196 A HA -0.189 4.132 4.320 0.001 0.000 0.217 196 A C 2.306 179.936 177.584 0.077 0.000 1.191 196 A CA 1.885 53.981 52.037 0.100 0.000 0.623 196 A CB -0.920 18.178 19.000 0.163 0.000 0.826 196 A HN 0.427 nan 8.150 nan 0.000 0.444 197 A N -1.226 121.609 122.820 0.024 0.000 1.902 197 A HA -0.122 4.199 4.320 0.001 0.000 0.217 197 A C 2.115 179.625 177.584 -0.123 0.000 1.181 197 A CA 2.070 54.010 52.037 -0.162 0.000 0.623 197 A CB -0.466 18.235 19.000 -0.499 0.000 0.818 197 A HN 0.430 nan 8.150 nan 0.000 0.443 198 M N -0.731 118.867 119.600 -0.002 0.000 2.319 198 M HA -0.052 4.429 4.480 0.001 0.000 0.265 198 M C 2.094 178.412 176.300 0.030 0.000 1.068 198 M CA 0.986 56.307 55.300 0.035 0.000 1.118 198 M CB -1.156 31.503 32.600 0.099 0.000 1.395 198 M HN 0.419 nan 8.290 nan 0.000 0.435 199 Q N -0.308 119.510 119.800 0.031 0.000 2.049 199 Q HA -0.053 4.288 4.340 0.001 0.000 0.198 199 Q C 2.094 178.104 176.000 0.017 0.000 0.971 199 Q CA 1.153 56.974 55.803 0.031 0.000 0.833 199 Q CB -0.325 28.435 28.738 0.036 0.000 0.896 199 Q HN 0.514 nan 8.270 nan 0.000 0.434 200 M N 0.186 119.790 119.600 0.007 0.000 2.108 200 M HA -0.248 4.232 4.480 0.001 0.000 0.257 200 M C 2.021 178.310 176.300 -0.017 0.000 1.071 200 M CA 1.383 56.679 55.300 -0.005 0.000 1.093 200 M CB -0.129 32.468 32.600 -0.005 0.000 1.345 200 M HN 0.224 nan 8.290 nan 0.000 0.403 201 L N 0.392 121.595 121.223 -0.033 0.000 2.056 201 L HA -0.187 4.153 4.340 0.001 0.000 0.207 201 L C 2.224 179.109 176.870 0.026 0.000 1.078 201 L CA 1.948 56.774 54.840 -0.023 0.000 0.749 201 L CB -0.775 41.257 42.059 -0.045 0.000 0.901 201 L HN 0.251 nan 8.230 nan 0.000 0.433 202 K N -0.495 119.928 120.400 0.038 0.000 2.103 202 K HA -0.217 4.103 4.320 0.001 0.000 0.207 202 K C 1.935 178.561 176.600 0.044 0.000 1.048 202 K CA 1.949 58.271 56.287 0.060 0.000 0.930 202 K CB -0.031 32.502 32.500 0.056 0.000 0.716 202 K HN 0.524 nan 8.250 nan 0.000 0.444 203 E N -0.752 119.461 120.200 0.022 0.000 2.106 203 E HA -0.118 4.232 4.350 0.001 0.000 0.192 203 E C 1.923 178.519 176.600 -0.006 0.000 0.984 203 E CA 1.360 57.764 56.400 0.006 0.000 0.806 203 E CB 0.011 29.711 29.700 -0.000 0.000 0.750 203 E HN 0.240 nan 8.360 nan 0.000 0.458 204 T N 1.350 115.904 114.554 -0.001 0.000 2.720 204 T HA -0.145 4.206 4.350 0.001 0.000 0.268 204 T C 1.938 176.628 174.700 -0.018 0.000 1.037 204 T CA 0.946 63.039 62.100 -0.010 0.000 1.144 204 T CB -0.162 68.709 68.868 0.005 0.000 0.864 204 T HN 0.100 nan 8.240 nan 0.000 0.444 205 I N 1.180 121.783 120.570 0.054 0.000 2.252 205 I HA -0.165 4.005 4.170 0.001 0.000 0.245 205 I C 2.323 178.433 176.117 -0.011 0.000 1.102 205 I CA 0.910 62.296 61.300 0.143 0.000 1.385 205 I CB -0.266 37.906 38.000 0.287 0.000 1.064 205 I HN 0.154 nan 8.210 nan 0.000 0.414 206 N N 0.857 119.551 118.700 -0.009 0.000 2.120 206 N HA -0.196 4.544 4.740 0.001 0.000 0.188 206 N C 1.688 177.131 175.510 -0.113 0.000 1.024 206 N CA 1.292 54.313 53.050 -0.048 0.000 0.852 206 N CB -0.270 38.209 38.487 -0.014 0.000 1.003 206 N HN 0.397 nan 8.380 nan 0.000 0.424 207 E N 0.351 120.480 120.200 -0.119 0.000 2.077 207 E HA -0.142 4.208 4.350 0.001 0.000 0.193 207 E C 1.513 177.961 176.600 -0.253 0.000 0.989 207 E CA 0.820 57.135 56.400 -0.141 0.000 0.800 207 E CB 0.037 29.672 29.700 -0.107 0.000 0.746 207 E HN 0.290 nan 8.360 nan 0.000 0.452 208 E N 0.258 120.202 120.200 -0.428 0.000 2.107 208 E HA -0.095 4.255 4.350 0.001 0.000 0.191 208 E C 1.962 177.900 176.600 -1.103 0.000 0.982 208 E CA 0.922 56.809 56.400 -0.856 0.000 0.809 208 E CB -0.171 28.737 29.700 -1.321 0.000 0.756 208 E HN 0.247 nan 8.360 nan 0.000 0.459 209 A N 1.270 123.560 122.820 -0.883 0.000 1.898 209 A HA -0.018 4.302 4.320 0.001 0.000 0.216 209 A C 2.394 179.911 177.584 -0.112 0.000 1.181 209 A CA 1.819 53.574 52.037 -0.469 0.000 0.620 209 A CB -0.517 18.393 19.000 -0.150 0.000 0.819 209 A HN 0.251 nan 8.150 nan 0.000 0.442 210 A N -0.295 122.455 122.820 -0.117 0.000 1.902 210 A HA -0.150 4.170 4.320 0.001 0.000 0.217 210 A C 1.952 179.516 177.584 -0.032 0.000 1.181 210 A CA 1.683 53.693 52.037 -0.046 0.000 0.623 210 A CB -0.428 18.539 19.000 -0.055 0.000 0.818 210 A HN 0.453 nan 8.150 nan 0.000 0.443 211 E N -0.906 119.247 120.200 -0.078 0.000 2.106 211 E HA -0.188 4.162 4.350 0.001 0.000 0.192 211 E C 1.834 178.460 176.600 0.043 0.000 0.984 211 E CA 0.788 57.162 56.400 -0.044 0.000 0.806 211 E CB -0.476 29.178 29.700 -0.077 0.000 0.750 211 E HN 0.871 nan 8.360 nan 0.000 0.458 212 W N 2.482 123.741 121.300 -0.068 0.000 2.315 212 W HA -0.258 4.402 4.660 0.000 0.000 0.323 212 W C 1.193 177.814 176.519 0.170 0.000 1.233 212 W CA 1.985 59.416 57.345 0.143 0.000 1.267 212 W CB -0.266 29.308 29.460 0.190 0.000 1.160 212 W HN 0.037 nan 8.180 nan 0.000 0.474 213 D N -0.299 120.231 120.400 0.216 0.000 2.123 213 D HA -0.227 4.413 4.640 0.001 0.000 0.196 213 D C 2.214 178.495 176.300 -0.032 0.000 0.992 213 D CA 1.847 55.905 54.000 0.096 0.000 0.833 213 D CB -0.642 40.227 40.800 0.115 0.000 0.954 213 D HN 0.233 nan 8.370 nan 0.000 0.455 214 R N 0.305 120.778 120.500 -0.044 0.000 2.083 214 R HA -0.066 4.274 4.340 0.001 0.000 0.237 214 R C 1.946 178.144 176.300 -0.171 0.000 1.137 214 R CA 0.992 57.039 56.100 -0.089 0.000 0.951 214 R CB -0.195 30.063 30.300 -0.070 0.000 0.851 214 R HN 0.206 nan 8.270 nan 0.000 0.434 215 L N -0.587 120.493 121.223 -0.238 0.000 2.592 215 L HA 0.089 4.429 4.340 0.001 0.000 0.227 215 L C 0.064 176.422 176.870 -0.854 0.000 1.127 215 L CA 0.220 54.801 54.840 -0.433 0.000 0.884 215 L CB 0.207 42.033 42.059 -0.389 0.000 1.065 215 L HN 0.231 nan 8.230 nan 0.000 0.457 216 H N -0.587 118.209 119.070 -0.458 0.000 2.511 216 H HA 0.221 4.777 4.556 0.000 0.000 0.228 216 H C -2.347 172.830 175.328 -0.251 0.000 1.424 216 H CA -1.647 54.123 56.048 -0.463 0.000 1.321 216 H CB 0.219 29.445 29.762 -0.892 0.000 1.720 216 H HN -0.041 nan 8.280 nan 0.000 0.512 217 P HA -0.027 nan 4.420 nan 0.000 0.269 217 P C 0.436 177.703 177.300 -0.055 0.000 1.209 217 P CA -0.169 62.876 63.100 -0.092 0.000 0.776 217 P CB 1.233 32.859 31.700 -0.123 0.000 0.876 218 V N 1.010 120.918 119.914 -0.009 0.000 2.881 218 V HA 0.236 4.356 4.120 0.001 0.000 0.303 218 V C 0.143 176.229 176.094 -0.012 0.000 1.070 218 V CA -0.496 61.829 62.300 0.042 0.000 1.074 218 V CB -0.381 31.488 31.823 0.077 0.000 1.012 218 V HN 0.389 nan 8.190 nan 0.000 0.482 219 H N 2.769 121.847 119.070 0.013 0.000 2.899 219 H HA 0.585 5.141 4.556 0.001 0.000 0.303 219 H C 0.760 176.098 175.328 0.017 0.000 1.042 219 H CA 0.961 57.016 56.048 0.012 0.000 1.479 219 H CB 0.574 30.345 29.762 0.015 0.000 1.493 219 H HN 1.162 nan 8.280 nan 0.000 0.534 220 A N 3.290 126.170 122.820 0.100 0.000 2.371 220 A HA 0.622 4.942 4.320 0.001 0.000 0.257 220 A C 0.960 178.590 177.584 0.076 0.000 1.089 220 A CA 0.474 52.553 52.037 0.070 0.000 0.794 220 A CB 0.039 19.062 19.000 0.038 0.000 1.029 220 A HN 1.023 nan 8.150 nan 0.000 0.488 221 G N 0.986 109.821 108.800 0.059 0.000 2.362 221 G HA2 0.228 4.188 3.960 0.001 0.000 0.517 221 G HA3 0.228 4.188 3.960 0.001 0.000 0.517 221 G C -2.865 172.060 174.900 0.042 0.000 1.256 221 G CA -0.351 44.777 45.100 0.047 0.000 1.027 221 G HN 1.039 nan 8.290 nan 0.000 0.491 222 P HA 0.596 nan 4.420 nan 0.000 0.271 222 P C -0.473 176.841 177.300 0.024 0.000 1.218 222 P CA -0.203 62.913 63.100 0.026 0.000 0.780 222 P CB 0.809 32.520 31.700 0.019 0.000 0.901 223 I N 1.537 122.122 120.570 0.025 0.000 2.331 223 I HA 0.329 4.499 4.170 0.001 0.000 0.292 223 I C 0.781 176.905 176.117 0.012 0.000 0.998 223 I CA -0.563 60.749 61.300 0.020 0.000 1.267 223 I CB 1.233 39.254 38.000 0.034 0.000 1.386 223 I HN 0.420 nan 8.210 nan 0.000 0.476 224 A N 8.676 131.499 122.820 0.006 0.000 2.407 224 A HA 0.517 4.837 4.320 0.001 0.000 0.248 224 A C -2.399 175.189 177.584 0.007 0.000 1.082 224 A CA -1.059 50.981 52.037 0.005 0.000 0.785 224 A CB -0.391 18.610 19.000 0.001 0.000 1.020 224 A HN 0.391 nan 8.150 nan 0.000 0.489 225 P HA 0.319 nan 4.420 nan 0.000 0.278 225 P C 0.053 177.357 177.300 0.008 0.000 1.238 225 P CA 0.119 63.222 63.100 0.005 0.000 0.794 225 P CB 1.058 32.760 31.700 0.003 0.000 0.955 226 G N 2.635 111.440 108.800 0.009 0.000 2.741 226 G HA2 0.224 4.185 3.960 0.001 0.000 0.336 226 G HA3 0.224 4.185 3.960 0.001 0.000 0.336 226 G C -0.291 174.619 174.900 0.016 0.000 1.022 226 G CA -0.239 44.864 45.100 0.004 0.000 1.193 226 G HN 0.261 nan 8.290 nan 0.000 0.455 227 Q N 1.308 121.117 119.800 0.014 0.000 2.260 227 Q HA 0.347 4.688 4.340 0.001 0.000 0.242 227 Q C 0.406 176.412 176.000 0.011 0.000 0.932 227 Q CA -0.204 55.608 55.803 0.014 0.000 0.891 227 Q CB 1.899 30.643 28.738 0.010 0.000 1.222 227 Q HN 0.519 nan 8.270 nan 0.000 0.453 228 M N 1.505 121.112 119.600 0.012 0.000 2.359 228 M HA 0.273 4.754 4.480 0.001 0.000 0.322 228 M C 0.550 176.941 176.300 0.152 0.000 1.166 228 M CA -0.420 54.902 55.300 0.037 0.000 1.067 228 M CB 0.983 33.568 32.600 -0.024 0.000 1.523 228 M HN 0.483 nan 8.290 nan 0.000 0.467 229 R N 1.387 122.007 120.500 0.200 0.000 2.784 229 R HA 0.098 4.438 4.340 0.001 0.000 0.266 229 R C -0.863 175.661 176.300 0.374 0.000 1.044 229 R CA -0.136 56.119 56.100 0.257 0.000 1.151 229 R CB 0.014 30.457 30.300 0.238 0.000 1.037 229 R HN 0.561 nan 8.270 nan 0.000 0.478 230 E N 2.756 123.076 120.200 0.201 0.000 2.324 230 E HA 0.124 4.474 4.350 0.001 0.000 0.271 230 E C -1.949 174.646 176.600 -0.010 0.000 1.028 230 E CA -1.819 54.635 56.400 0.089 0.000 0.890 230 E CB 0.532 30.294 29.700 0.103 0.000 1.004 230 E HN 0.474 nan 8.360 nan 0.000 0.431 231 P HA 0.045 nan 4.420 nan 0.000 0.271 231 P C -0.443 176.786 177.300 -0.119 0.000 1.220 231 P CA -0.130 62.601 63.100 -0.615 0.000 0.768 231 P CB 0.704 31.586 31.700 -1.363 0.000 0.848 232 R N 1.966 122.446 120.500 -0.035 0.000 2.531 232 R HA 0.353 4.694 4.340 0.001 0.000 0.260 232 R C 2.045 178.357 176.300 0.021 0.000 1.144 232 R CA -0.427 55.750 56.100 0.127 0.000 1.171 232 R CB -0.960 29.402 30.300 0.105 0.000 1.199 232 R HN 0.570 nan 8.270 nan 0.000 0.594 233 G N -0.135 108.779 108.800 0.190 0.000 2.422 233 G HA2 -0.265 3.695 3.960 0.001 0.000 0.218 233 G HA3 -0.265 3.695 3.960 0.001 0.000 0.218 233 G C 1.204 176.139 174.900 0.058 0.000 1.146 233 G CA 1.166 46.356 45.100 0.151 0.000 0.769 233 G HN 0.589 nan 8.290 nan 0.000 0.547 234 S N 0.257 115.971 115.700 0.023 0.000 2.481 234 S HA -0.023 4.447 4.470 0.001 0.000 0.231 234 S C 1.600 176.161 174.600 -0.065 0.000 0.996 234 S CA 1.329 59.521 58.200 -0.014 0.000 0.942 234 S CB -0.028 63.180 63.200 0.013 0.000 0.768 234 S HN 0.292 nan 8.310 nan 0.000 0.520 235 D N 1.827 122.178 120.400 -0.083 0.000 2.162 235 D HA 0.147 4.788 4.640 0.001 0.000 0.205 235 D C 1.915 178.094 176.300 -0.201 0.000 0.964 235 D CA 0.809 54.770 54.000 -0.065 0.000 0.847 235 D CB -0.275 40.489 40.800 -0.061 0.000 0.988 235 D HN 0.426 nan 8.370 nan 0.000 0.480 236 I N 1.520 121.852 120.570 -0.397 0.000 2.264 236 I HA -0.228 3.943 4.170 0.001 0.000 0.248 236 I C 2.189 177.845 176.117 -0.768 0.000 1.111 236 I CA 1.034 61.970 61.300 -0.607 0.000 1.382 236 I CB -0.154 37.306 38.000 -0.900 0.000 1.060 236 I HN -0.097 nan 8.210 nan 0.000 0.418 237 A N 0.320 122.723 122.820 -0.696 0.000 2.238 237 A HA 0.274 4.595 4.320 0.001 0.000 0.208 237 A C 1.891 179.067 177.584 -0.681 0.000 1.177 237 A CA 0.720 52.051 52.037 -1.177 0.000 0.804 237 A CB -0.836 17.871 19.000 -0.488 0.000 0.823 237 A HN 0.590 nan 8.150 nan 0.000 0.482 238 G N -0.838 107.746 108.800 -0.360 0.000 2.166 238 G HA2 -0.376 3.584 3.960 0.001 0.000 0.260 238 G HA3 -0.376 3.584 3.960 0.001 0.000 0.260 238 G C 1.018 175.890 174.900 -0.046 0.000 0.986 238 G CA 1.617 46.645 45.100 -0.121 0.000 0.683 238 G HN 1.219 nan 8.290 nan 0.000 0.527 239 T N -3.287 111.235 114.554 -0.054 0.000 3.043 239 T HA 0.190 4.540 4.350 0.001 0.000 0.263 239 T C 1.928 176.634 174.700 0.010 0.000 1.094 239 T CA 2.065 64.162 62.100 -0.005 0.000 1.127 239 T CB -0.028 68.841 68.868 0.002 0.000 0.905 239 T HN 1.145 nan 8.240 nan 0.000 0.490 240 T N -0.305 114.258 114.554 0.015 0.000 3.231 240 T HA 0.405 4.755 4.350 0.001 0.000 0.292 240 T C 0.341 175.079 174.700 0.063 0.000 1.001 240 T CA -0.223 61.900 62.100 0.037 0.000 0.920 240 T CB -0.032 68.862 68.868 0.043 0.000 1.140 240 T HN 0.468 nan 8.240 nan 0.000 0.525 241 S N 1.284 117.024 115.700 0.066 0.000 2.568 241 S HA 0.713 5.183 4.470 0.001 0.000 0.302 241 S C 0.064 174.680 174.600 0.025 0.000 1.082 241 S CA -0.603 57.654 58.200 0.095 0.000 1.009 241 S CB 1.580 64.928 63.200 0.248 0.000 1.069 241 S HN 0.488 nan 8.310 nan 0.000 0.500 242 T N -0.023 114.516 114.554 -0.024 0.000 2.874 242 T HA 0.368 4.718 4.350 0.001 0.000 0.281 242 T C 1.139 175.803 174.700 -0.059 0.000 0.994 242 T CA -0.743 61.331 62.100 -0.042 0.000 1.015 242 T CB 0.624 69.452 68.868 -0.066 0.000 1.028 242 T HN 0.575 nan 8.240 nan 0.000 0.523 243 L N 0.847 122.043 121.223 -0.045 0.000 2.043 243 L HA -0.127 4.214 4.340 0.001 0.000 0.212 243 L C 2.804 179.616 176.870 -0.096 0.000 1.075 243 L CA 2.254 57.063 54.840 -0.053 0.000 0.752 243 L CB -1.128 40.912 42.059 -0.032 0.000 0.891 243 L HN 0.987 nan 8.230 nan 0.000 0.432 244 Q N -0.905 118.830 119.800 -0.109 0.000 2.172 244 Q HA -0.217 4.124 4.340 0.001 0.000 0.200 244 Q C 1.993 177.848 176.000 -0.240 0.000 0.964 244 Q CA 1.644 57.363 55.803 -0.140 0.000 0.855 244 Q CB -0.088 28.583 28.738 -0.112 0.000 0.918 244 Q HN 0.688 nan 8.270 nan 0.000 0.444 245 E N 0.343 120.356 120.200 -0.313 0.000 2.051 245 E HA -0.235 4.115 4.350 0.001 0.000 0.192 245 E C 2.153 178.377 176.600 -0.626 0.000 0.991 245 E CA 1.573 57.587 56.400 -0.642 0.000 0.799 245 E CB 0.007 29.276 29.700 -0.719 0.000 0.748 245 E HN 0.467 nan 8.360 nan 0.000 0.449 246 Q N 0.419 120.087 119.800 -0.221 0.000 2.061 246 Q HA -0.186 4.154 4.340 0.001 0.000 0.204 246 Q C 2.296 178.271 176.000 -0.042 0.000 0.984 246 Q CA 1.402 57.222 55.803 0.028 0.000 0.846 246 Q CB -0.231 28.522 28.738 0.025 0.000 0.902 246 Q HN 0.326 nan 8.270 nan 0.000 0.421 247 I N 0.557 121.047 120.570 -0.134 0.000 2.226 247 I HA -0.230 3.940 4.170 0.001 0.000 0.245 247 I C 2.372 178.431 176.117 -0.097 0.000 1.100 247 I CA 1.213 62.431 61.300 -0.137 0.000 1.374 247 I CB -0.689 37.233 38.000 -0.129 0.000 1.057 247 I HN 0.322 nan 8.210 nan 0.000 0.413 248 G N 0.429 109.127 108.800 -0.171 0.000 2.446 248 G HA2 -0.234 3.727 3.960 0.001 0.000 0.217 248 G HA3 -0.234 3.727 3.960 0.001 0.000 0.217 248 G C 1.350 176.213 174.900 -0.062 0.000 1.168 248 G CA 0.417 45.419 45.100 -0.164 0.000 0.771 248 G HN 0.312 nan 8.290 nan 0.000 0.551 249 W N 0.579 121.865 121.300 -0.024 0.000 2.355 249 W HA 0.032 4.693 4.660 0.000 0.000 0.309 249 W C 2.774 179.290 176.519 -0.004 0.000 1.206 249 W CA 0.850 58.179 57.345 -0.026 0.000 1.284 249 W CB -0.982 28.435 29.460 -0.072 0.000 1.145 249 W HN 0.232 nan 8.180 nan 0.000 0.502 250 M N -0.165 119.536 119.600 0.169 0.000 2.229 250 M HA -0.125 4.355 4.480 0.001 0.000 0.264 250 M C 1.812 178.153 176.300 0.068 0.000 1.063 250 M CA 2.322 57.666 55.300 0.073 0.000 1.114 250 M CB -0.708 31.870 32.600 -0.035 0.000 1.387 250 M HN -0.049 nan 8.290 nan 0.000 0.420 251 T N -4.008 110.582 114.554 0.061 0.000 3.069 251 T HA 0.066 4.416 4.350 0.001 0.000 0.252 251 T C 0.657 175.393 174.700 0.061 0.000 1.053 251 T CA -0.363 61.765 62.100 0.048 0.000 0.964 251 T CB -0.361 68.517 68.868 0.017 0.000 1.005 251 T HN 0.302 nan 8.240 nan 0.000 0.532 252 H N 2.561 121.650 119.070 0.033 0.000 2.983 252 H HA 0.118 4.674 4.556 0.000 0.000 0.361 252 H C -0.409 174.943 175.328 0.039 0.000 1.145 252 H CA 0.895 56.967 56.048 0.040 0.000 1.404 252 H CB 0.459 30.267 29.762 0.077 0.000 1.356 252 H HN 0.283 nan 8.280 nan 0.000 0.612 253 N N 4.468 122.876 118.700 -0.487 0.000 2.524 253 N HA 0.250 4.990 4.740 0.001 0.000 0.261 253 N C -2.683 172.819 175.510 -0.013 0.000 0.998 253 N CA -1.542 51.412 53.050 -0.160 0.000 0.915 253 N CB 1.130 39.516 38.487 -0.168 0.000 1.187 253 N HN 0.353 nan 8.380 nan 0.000 0.507 254 P HA 0.394 nan 4.420 nan 0.000 0.276 254 P C -2.840 174.609 177.300 0.247 0.000 1.244 254 P CA -1.230 61.963 63.100 0.155 0.000 0.801 254 P CB 0.248 32.019 31.700 0.117 0.000 1.006 255 P HA 0.231 nan 4.420 nan 0.000 0.274 255 P C -0.218 177.157 177.300 0.125 0.000 1.231 255 P CA 0.056 63.253 63.100 0.163 0.000 0.790 255 P CB 0.729 32.488 31.700 0.098 0.000 0.951 256 I N 3.985 124.629 120.570 0.123 0.000 2.310 256 I HA 0.162 4.333 4.170 0.001 0.000 0.287 256 I C -1.950 174.167 176.117 0.000 0.000 1.073 256 I CA -2.208 59.111 61.300 0.033 0.000 1.216 256 I CB 1.305 39.283 38.000 -0.037 0.000 1.415 256 I HN 0.059 nan 8.210 nan 0.000 0.480 257 P HA 0.042 nan 4.420 nan 0.000 0.238 257 P C 1.141 178.356 177.300 -0.142 0.000 1.794 257 P CA -0.126 62.944 63.100 -0.049 0.000 1.088 257 P CB 0.330 32.012 31.700 -0.030 0.000 1.923 258 V N 0.821 120.640 119.914 -0.158 0.000 2.759 258 V HA -0.025 4.096 4.120 0.001 0.000 0.256 258 V C 2.115 178.066 176.094 -0.238 0.000 1.080 258 V CA 2.000 64.124 62.300 -0.293 0.000 1.101 258 V CB -1.727 29.929 31.823 -0.279 0.000 0.698 258 V HN 0.311 nan 8.190 nan 0.000 0.477 259 G N -0.181 108.544 108.800 -0.124 0.000 2.403 259 G HA2 -0.115 3.845 3.960 0.001 0.000 0.216 259 G HA3 -0.115 3.845 3.960 0.001 0.000 0.216 259 G C 1.455 176.284 174.900 -0.118 0.000 1.154 259 G CA 0.608 45.661 45.100 -0.078 0.000 0.784 259 G HN 0.483 nan 8.290 nan 0.000 0.538 260 E N 0.537 120.663 120.200 -0.124 0.000 2.153 260 E HA -0.049 4.301 4.350 0.001 0.000 0.194 260 E C 2.492 178.975 176.600 -0.195 0.000 0.988 260 E CA 0.497 56.822 56.400 -0.124 0.000 0.811 260 E CB -0.142 29.509 29.700 -0.081 0.000 0.746 260 E HN 0.538 nan 8.360 nan 0.000 0.466 261 I N -0.180 120.196 120.570 -0.323 0.000 2.277 261 I HA -0.235 3.936 4.170 0.001 0.000 0.243 261 I C 2.349 177.939 176.117 -0.880 0.000 1.094 261 I CA 0.636 61.622 61.300 -0.524 0.000 1.393 261 I CB -0.298 37.275 38.000 -0.711 0.000 1.078 261 I HN 0.018 nan 8.210 nan 0.000 0.417 262 Y N 2.240 121.939 120.300 -1.002 0.000 2.151 262 Y HA -0.327 4.223 4.550 0.001 0.000 0.284 262 Y C 2.514 178.179 175.900 -0.392 0.000 1.166 262 Y CA 1.638 59.220 58.100 -0.864 0.000 1.163 262 Y CB -0.529 37.624 38.460 -0.513 0.000 0.974 262 Y HN 0.061 nan 8.280 nan 0.000 0.511 263 K N -0.026 120.225 120.400 -0.248 0.000 2.063 263 K HA -0.187 4.134 4.320 0.001 0.000 0.208 263 K C 2.298 178.870 176.600 -0.047 0.000 1.048 263 K CA 1.619 57.821 56.287 -0.142 0.000 0.928 263 K CB -0.133 32.309 32.500 -0.096 0.000 0.713 263 K HN 0.234 nan 8.250 nan 0.000 0.442 264 R N -0.729 119.738 120.500 -0.055 0.000 2.096 264 R HA -0.145 4.196 4.340 0.001 0.000 0.235 264 R C 2.017 178.461 176.300 0.239 0.000 1.127 264 R CA 1.555 57.705 56.100 0.083 0.000 0.968 264 R CB -0.246 30.124 30.300 0.116 0.000 0.861 264 R HN 0.349 nan 8.270 nan 0.000 0.440 265 W N 0.877 122.207 121.300 0.049 0.000 2.381 265 W HA 0.009 4.670 4.660 0.000 0.000 0.301 265 W C 1.994 178.512 176.519 -0.002 0.000 1.205 265 W CA 0.097 57.478 57.345 0.060 0.000 1.285 265 W CB -0.948 28.595 29.460 0.139 0.000 1.133 265 W HN 0.013 nan 8.180 nan 0.000 0.521 266 I N 0.079 120.728 120.570 0.131 0.000 2.127 266 I HA -0.332 3.838 4.170 0.001 0.000 0.241 266 I C 2.247 178.312 176.117 -0.086 0.000 1.075 266 I CA 1.122 62.377 61.300 -0.076 0.000 1.334 266 I CB -0.752 37.085 38.000 -0.272 0.000 1.040 266 I HN -0.192 nan 8.210 nan 0.000 0.405 267 I N 0.520 121.085 120.570 -0.007 0.000 2.208 267 I HA -0.279 3.891 4.170 0.001 0.000 0.245 267 I C 2.555 178.691 176.117 0.032 0.000 1.097 267 I CA 1.653 62.965 61.300 0.020 0.000 1.363 267 I CB -1.216 36.833 38.000 0.081 0.000 1.051 267 I HN 0.254 nan 8.210 nan 0.000 0.413 268 L N 0.498 121.763 121.223 0.071 0.000 1.990 268 L HA -0.207 4.133 4.340 0.001 0.000 0.213 268 L C 2.615 179.500 176.870 0.025 0.000 1.072 268 L CA 1.911 56.789 54.840 0.063 0.000 0.755 268 L CB -1.028 41.089 42.059 0.096 0.000 0.889 268 L HN 0.323 nan 8.230 nan 0.000 0.432 269 G N -0.481 108.328 108.800 0.015 0.000 2.442 269 G HA2 -0.250 3.710 3.960 0.001 0.000 0.219 269 G HA3 -0.250 3.710 3.960 0.001 0.000 0.219 269 G C 1.566 176.427 174.900 -0.066 0.000 1.141 269 G CA 0.830 45.916 45.100 -0.023 0.000 0.763 269 G HN 0.286 nan 8.290 nan 0.000 0.554 270 L N 0.156 121.334 121.223 -0.075 0.000 2.044 270 L HA -0.019 4.321 4.340 0.001 0.000 0.205 270 L C 2.731 179.588 176.870 -0.021 0.000 1.075 270 L CA 0.646 55.440 54.840 -0.076 0.000 0.747 270 L CB -0.457 41.564 42.059 -0.064 0.000 0.903 270 L HN 0.102 nan 8.230 nan 0.000 0.435 271 N N 0.470 119.174 118.700 0.007 0.000 2.094 271 N HA -0.235 4.506 4.740 0.001 0.000 0.191 271 N C 1.784 177.303 175.510 0.015 0.000 1.023 271 N CA 1.385 54.450 53.050 0.025 0.000 0.857 271 N CB -0.155 38.352 38.487 0.033 0.000 1.013 271 N HN 0.315 nan 8.380 nan 0.000 0.426 272 K N 0.599 120.998 120.400 -0.002 0.000 2.057 272 K HA 0.005 4.325 4.320 0.001 0.000 0.207 272 K C 2.119 178.719 176.600 -0.000 0.000 1.049 272 K CA 0.742 57.026 56.287 -0.005 0.000 0.931 272 K CB -0.044 32.447 32.500 -0.015 0.000 0.714 272 K HN 0.129 nan 8.250 nan 0.000 0.440 273 I N 0.448 120.997 120.570 -0.035 0.000 2.202 273 I HA -0.254 3.917 4.170 0.001 0.000 0.242 273 I C 2.355 178.525 176.117 0.087 0.000 1.091 273 I CA 0.970 62.246 61.300 -0.040 0.000 1.368 273 I CB -0.360 37.415 38.000 -0.375 0.000 1.058 273 I HN 0.081 nan 8.210 nan 0.000 0.410 274 V N 0.630 120.581 119.914 0.063 0.000 2.392 274 V HA -0.283 3.838 4.120 0.001 0.000 0.249 274 V C 2.502 178.666 176.094 0.115 0.000 1.059 274 V CA 1.720 64.095 62.300 0.126 0.000 1.051 274 V CB -0.668 31.229 31.823 0.123 0.000 0.658 274 V HN 0.344 nan 8.190 nan 0.000 0.455 275 R N -0.954 119.587 120.500 0.069 0.000 2.073 275 R HA -0.054 4.286 4.340 0.001 0.000 0.234 275 R C 2.546 178.855 176.300 0.014 0.000 1.134 275 R CA 2.122 58.245 56.100 0.038 0.000 0.952 275 R CB -0.443 29.867 30.300 0.016 0.000 0.850 275 R HN 0.454 nan 8.270 nan 0.000 0.433 276 M N -0.359 119.239 119.600 -0.003 0.000 2.080 276 M HA -0.191 4.289 4.480 0.001 0.000 0.260 276 M C 0.791 176.932 176.300 -0.265 0.000 1.068 276 M CA 1.748 56.938 55.300 -0.184 0.000 1.109 276 M CB -0.260 32.145 32.600 -0.324 0.000 1.342 276 M HN 0.134 nan 8.290 nan 0.000 0.405 277 Y N 0.319 120.623 120.300 0.006 0.000 2.867 277 Y HA 0.195 4.746 4.550 0.001 0.000 0.351 277 Y C 1.020 176.947 175.900 0.044 0.000 1.046 277 Y CA -0.692 57.429 58.100 0.034 0.000 1.520 277 Y CB -0.375 38.123 38.460 0.065 0.000 1.337 277 Y HN 0.096 nan 8.280 nan 0.000 0.525 278 S N 0.000 115.766 115.700 0.110 0.000 2.498 278 S HA 0.000 4.470 4.470 0.001 0.000 0.327 278 S CA 0.000 58.250 58.200 0.083 0.000 1.107 278 S CB 0.000 63.244 63.200 0.074 0.000 0.593 278 S HN 0.000 nan 8.310 nan 0.000 0.517