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 2qmh_1_C DATA FIRST_RESID 136 DATA SEQUENCE RRSMHGVLVD IYGLGVLITG DSGVGKSETA LELVQRGHRL IADDRVDVYQ DATA SEQUENCE QDEQTIVGAA PPILSHLLEI RGLGIIDVMN LFGAGAVRED TTISLIVHLE DATA SEQUENCE NWTPXXXXXX XXXGEQTQLI FDVPVPKITV PFKVGRNLAI IIEVAAMNFR DATA SEQUENCE AKSMGYDATK TFEKNLNHLI EHN 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 136 R HA 0.000 nan 4.340 nan 0.000 0.208 136 R C 0.000 176.524 176.300 0.373 0.000 0.893 136 R CA 0.000 56.391 56.100 0.485 0.000 0.921 136 R CB 0.000 30.362 30.300 0.103 0.000 0.687 137 R N 0.783 121.593 120.500 0.517 0.000 2.900 137 R HA 0.496 4.836 4.340 -0.000 0.000 0.198 137 R C 0.012 176.430 176.300 0.197 0.000 1.053 137 R CA -0.479 55.788 56.100 0.277 0.000 1.132 137 R CB 0.169 30.608 30.300 0.233 0.000 1.041 137 R HN 0.387 nan 8.270 nan 0.000 0.499 138 S N -0.894 114.892 115.700 0.143 0.000 2.537 138 S HA 0.567 5.037 4.470 -0.000 0.000 0.270 138 S C -1.235 173.416 174.600 0.084 0.000 1.142 138 S CA -0.746 57.511 58.200 0.095 0.000 0.870 138 S CB 1.273 64.514 63.200 0.068 0.000 1.112 138 S HN 0.428 nan 8.310 nan 0.000 0.466 139 M N 2.266 121.906 119.600 0.066 0.000 2.631 139 M HA 0.411 4.891 4.480 -0.000 0.000 0.288 139 M C -1.382 174.963 176.300 0.075 0.000 1.260 139 M CA -0.700 54.645 55.300 0.075 0.000 0.842 139 M CB 2.485 35.122 32.600 0.061 0.000 1.743 139 M HN 0.906 nan 8.290 nan 0.000 0.461 140 H N -0.403 118.667 119.070 -0.000 0.000 2.457 140 H HA 0.735 5.291 4.556 -0.000 0.000 0.335 140 H C -0.232 175.092 175.328 -0.006 0.000 1.115 140 H CA 0.947 56.994 56.048 -0.003 0.000 1.219 140 H CB 1.320 31.079 29.762 -0.004 0.000 1.471 140 H HN 0.815 nan 8.280 nan 0.000 0.491 141 G N 1.483 110.268 108.800 -0.025 0.000 2.353 141 G HA2 0.022 3.982 3.960 -0.000 0.000 0.424 141 G HA3 0.022 3.982 3.960 -0.000 0.000 0.424 141 G C -1.817 173.055 174.900 -0.047 0.000 1.320 141 G CA -0.493 44.615 45.100 0.014 0.000 0.995 141 G HN 0.622 nan 8.290 nan 0.000 0.580 142 V N 1.161 121.055 119.914 -0.034 0.000 2.394 142 V HA 0.610 4.730 4.120 -0.000 0.000 0.282 142 V C 0.628 176.695 176.094 -0.044 0.000 1.031 142 V CA -0.777 61.496 62.300 -0.045 0.000 0.881 142 V CB 1.463 33.259 31.823 -0.045 0.000 0.982 142 V HN 0.724 nan 8.190 nan 0.000 0.451 143 L N 7.036 128.234 121.223 -0.043 0.000 2.272 143 L HA 0.726 5.066 4.340 -0.000 0.000 0.289 143 L C -0.504 176.339 176.870 -0.045 0.000 1.032 143 L CA -0.288 54.524 54.840 -0.046 0.000 0.810 143 L CB 1.611 43.645 42.059 -0.043 0.000 1.205 143 L HN 0.670 nan 8.230 nan 0.000 0.422 144 V N 1.076 120.952 119.914 -0.063 0.000 3.040 144 V HA 0.583 4.703 4.120 -0.000 0.000 0.312 144 V C -1.053 174.992 176.094 -0.081 0.000 1.115 144 V CA -0.950 61.308 62.300 -0.069 0.000 0.998 144 V CB 2.152 33.921 31.823 -0.090 0.000 1.042 144 V HN 0.777 nan 8.190 nan 0.000 0.433 145 D N 2.284 122.641 120.400 -0.072 0.000 2.392 145 D HA 0.481 5.121 4.640 -0.000 0.000 0.228 145 D C -0.626 175.603 176.300 -0.117 0.000 1.074 145 D CA -0.267 53.691 54.000 -0.069 0.000 0.838 145 D CB 0.960 41.742 40.800 -0.030 0.000 1.067 145 D HN 0.673 nan 8.370 nan 0.000 0.511 146 I N 4.435 124.872 120.570 -0.222 0.000 2.328 146 I HA 0.178 4.348 4.170 -0.000 0.000 0.287 146 I C -0.035 175.925 176.117 -0.262 0.000 1.012 146 I CA -0.996 59.954 61.300 -0.583 0.000 1.195 146 I CB 0.594 38.209 38.000 -0.640 0.000 1.350 146 I HN 0.466 nan 8.210 nan 0.000 0.464 147 Y N 5.176 125.430 120.300 -0.077 0.000 3.305 147 Y HA -0.318 4.232 4.550 -0.000 0.000 0.214 147 Y C 1.613 177.525 175.900 0.020 0.000 1.185 147 Y CA 0.729 58.864 58.100 0.058 0.000 1.326 147 Y CB -1.564 36.920 38.460 0.040 0.000 1.367 147 Y HN 0.983 nan 8.280 nan 0.000 0.588 148 G N -1.199 107.671 108.800 0.117 0.000 2.175 148 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.244 148 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.244 148 G C -0.094 174.836 174.900 0.052 0.000 0.982 148 G CA -0.057 45.089 45.100 0.077 0.000 0.641 148 G HN 0.408 nan 8.290 nan 0.000 0.527 149 L N 1.999 123.249 121.223 0.044 0.000 2.264 149 L HA 0.595 4.935 4.340 -0.000 0.000 0.289 149 L C 1.109 177.956 176.870 -0.038 0.000 1.044 149 L CA 0.085 54.941 54.840 0.027 0.000 0.807 149 L CB 1.073 43.166 42.059 0.056 0.000 1.192 149 L HN 0.198 nan 8.230 nan 0.000 0.425 150 G N 4.633 113.403 108.800 -0.050 0.000 2.356 150 G HA2 0.369 4.329 3.960 -0.000 0.000 0.273 150 G HA3 0.369 4.329 3.960 -0.000 0.000 0.273 150 G C -0.577 174.253 174.900 -0.117 0.000 1.213 150 G CA -0.191 44.862 45.100 -0.079 0.000 0.955 150 G HN 0.398 nan 8.290 nan 0.000 0.454 151 V N 4.565 124.408 119.914 -0.118 0.000 2.407 151 V HA 0.230 4.350 4.120 -0.000 0.000 0.291 151 V C -0.277 175.755 176.094 -0.104 0.000 1.018 151 V CA -0.848 61.371 62.300 -0.134 0.000 0.842 151 V CB 1.590 33.330 31.823 -0.139 0.000 0.996 151 V HN 0.650 nan 8.190 nan 0.000 0.426 152 L N 6.889 128.054 121.223 -0.096 0.000 2.278 152 L HA 0.456 4.796 4.340 -0.000 0.000 0.287 152 L C -0.175 176.666 176.870 -0.047 0.000 1.072 152 L CA 0.282 55.084 54.840 -0.065 0.000 0.819 152 L CB 0.526 42.552 42.059 -0.055 0.000 1.176 152 L HN 0.386 nan 8.230 nan 0.000 0.435 153 I N 4.519 125.067 120.570 -0.038 0.000 2.325 153 I HA 0.304 4.473 4.170 -0.000 0.000 0.291 153 I C 0.458 176.585 176.117 0.016 0.000 1.019 153 I CA -0.138 61.149 61.300 -0.022 0.000 1.302 153 I CB 0.852 38.829 38.000 -0.039 0.000 1.401 153 I HN 0.643 nan 8.210 nan 0.000 0.485 154 T N 2.194 116.785 114.554 0.062 0.000 2.893 154 T HA 0.910 5.260 4.350 -0.000 0.000 0.291 154 T C -0.217 174.596 174.700 0.189 0.000 1.028 154 T CA -0.812 61.373 62.100 0.141 0.000 0.995 154 T CB 2.558 71.523 68.868 0.161 0.000 1.051 154 T HN 0.929 nan 8.240 nan 0.000 0.470 155 G N 1.531 110.426 108.800 0.158 0.000 2.523 155 G HA2 0.517 4.477 3.960 -0.000 0.000 0.291 155 G HA3 0.517 4.477 3.960 -0.000 0.000 0.291 155 G C -1.379 173.547 174.900 0.044 0.000 1.450 155 G CA -0.835 44.245 45.100 -0.032 0.000 0.790 155 G HN 0.649 nan 8.290 nan 0.000 0.496 156 D N -0.198 120.199 120.400 -0.004 0.000 2.158 156 D HA 0.459 5.099 4.640 -0.000 0.000 0.275 156 D C 1.032 177.355 176.300 0.039 0.000 1.170 156 D CA 0.546 54.579 54.000 0.055 0.000 1.007 156 D CB 0.168 41.025 40.800 0.094 0.000 1.144 156 D HN 0.681 nan 8.370 nan 0.000 0.509 157 S N -2.061 113.668 115.700 0.048 0.000 2.707 157 S HA 0.575 5.045 4.470 -0.000 0.000 0.303 157 S C 0.472 175.081 174.600 0.016 0.000 1.132 157 S CA 0.035 58.252 58.200 0.028 0.000 1.046 157 S CB 1.355 64.581 63.200 0.043 0.000 1.004 157 S HN 0.761 nan 8.310 nan 0.000 0.483 158 G N 1.662 110.448 108.800 -0.024 0.000 2.336 158 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.194 158 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.194 158 G C 0.736 175.555 174.900 -0.135 0.000 0.999 158 G CA 0.390 45.467 45.100 -0.037 0.000 0.669 158 G HN 1.806 nan 8.290 nan 0.000 0.482 159 V N -0.276 119.530 119.914 -0.181 0.000 2.970 159 V HA 0.470 4.590 4.120 -0.000 0.000 0.260 159 V C 1.865 177.762 176.094 -0.328 0.000 1.100 159 V CA 1.152 63.216 62.300 -0.394 0.000 1.122 159 V CB -0.871 30.779 31.823 -0.289 0.000 0.721 159 V HN 2.251 nan 8.190 nan 0.000 0.483 160 G N 1.391 110.085 108.800 -0.177 0.000 2.374 160 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.289 160 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.289 160 G C 0.481 175.313 174.900 -0.112 0.000 1.004 160 G CA 0.751 45.776 45.100 -0.125 0.000 1.292 160 G HN 0.562 nan 8.290 nan 0.000 0.502 161 K N 0.242 120.592 120.400 -0.083 0.000 2.020 161 K HA -0.186 4.133 4.320 -0.000 0.000 0.212 161 K C 2.860 179.427 176.600 -0.055 0.000 1.050 161 K CA 2.028 58.275 56.287 -0.066 0.000 0.929 161 K CB -0.306 32.170 32.500 -0.040 0.000 0.714 161 K HN 0.603 nan 8.250 nan 0.000 0.443 162 S N 1.339 117.014 115.700 -0.042 0.000 2.370 162 S HA -0.215 4.255 4.470 -0.000 0.000 0.226 162 S C 1.992 176.574 174.600 -0.030 0.000 1.033 162 S CA 1.413 59.594 58.200 -0.032 0.000 1.011 162 S CB -0.326 62.863 63.200 -0.019 0.000 0.852 162 S HN 0.381 nan 8.310 nan 0.000 0.457 163 E N 1.211 121.392 120.200 -0.033 0.000 2.150 163 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 163 E C 1.595 178.173 176.600 -0.037 0.000 0.985 163 E CA 1.506 57.891 56.400 -0.025 0.000 0.814 163 E CB -0.248 29.436 29.700 -0.027 0.000 0.752 163 E HN 0.623 nan 8.360 nan 0.000 0.466 164 T N 0.700 115.221 114.554 -0.054 0.000 2.737 164 T HA -0.081 4.269 4.350 -0.000 0.000 0.265 164 T C 2.001 176.666 174.700 -0.058 0.000 1.038 164 T CA 1.162 63.229 62.100 -0.055 0.000 1.144 164 T CB -0.418 68.411 68.868 -0.065 0.000 0.866 164 T HN 0.316 nan 8.240 nan 0.000 0.434 165 A N 1.582 124.365 122.820 -0.061 0.000 1.915 165 A HA -0.157 4.163 4.320 -0.000 0.000 0.220 165 A C 2.265 179.787 177.584 -0.103 0.000 1.198 165 A CA 1.724 53.718 52.037 -0.072 0.000 0.647 165 A CB -1.084 17.883 19.000 -0.056 0.000 0.825 165 A HN 0.378 nan 8.150 nan 0.000 0.456 166 L N -0.778 120.397 121.223 -0.079 0.000 2.093 166 L HA -0.106 4.233 4.340 -0.000 0.000 0.208 166 L C 2.441 179.226 176.870 -0.142 0.000 1.085 166 L CA 1.970 56.749 54.840 -0.102 0.000 0.755 166 L CB -0.490 41.577 42.059 0.014 0.000 0.904 166 L HN 0.372 nan 8.230 nan 0.000 0.435 167 E N -0.382 119.772 120.200 -0.078 0.000 2.047 167 E HA -0.180 4.170 4.350 -0.000 0.000 0.191 167 E C 2.291 178.830 176.600 -0.101 0.000 0.987 167 E CA 1.242 57.604 56.400 -0.063 0.000 0.799 167 E CB -0.287 29.397 29.700 -0.026 0.000 0.752 167 E HN 0.453 nan 8.360 nan 0.000 0.449 168 L N 0.086 121.257 121.223 -0.087 0.000 2.043 168 L HA -0.218 4.122 4.340 -0.000 0.000 0.212 168 L C 2.612 179.375 176.870 -0.177 0.000 1.075 168 L CA 0.901 55.711 54.840 -0.051 0.000 0.752 168 L CB -0.603 41.444 42.059 -0.020 0.000 0.891 168 L HN 0.014 nan 8.230 nan 0.000 0.432 169 V N -0.824 118.910 119.914 -0.301 0.000 2.261 169 V HA -0.290 3.830 4.120 -0.000 0.000 0.246 169 V C 2.559 178.300 176.094 -0.588 0.000 1.047 169 V CA 1.603 63.599 62.300 -0.507 0.000 1.015 169 V CB -0.489 30.868 31.823 -0.777 0.000 0.642 169 V HN 0.476 nan 8.190 nan 0.000 0.446 170 Q N 0.022 119.482 119.800 -0.566 0.000 2.248 170 Q HA -0.188 4.152 4.340 -0.000 0.000 0.208 170 Q C 2.039 177.932 176.000 -0.179 0.000 0.984 170 Q CA 1.477 57.128 55.803 -0.252 0.000 0.875 170 Q CB -0.212 28.512 28.738 -0.024 0.000 0.910 170 Q HN 0.599 nan 8.270 nan 0.000 0.433 171 R N -1.438 118.916 120.500 -0.244 0.000 2.426 171 R HA 0.195 4.535 4.340 -0.000 0.000 0.263 171 R C 0.986 176.985 176.300 -0.502 0.000 0.961 171 R CA 0.558 56.493 56.100 -0.275 0.000 1.086 171 R CB 0.436 30.610 30.300 -0.211 0.000 1.186 171 R HN 0.276 nan 8.270 nan 0.000 0.537 172 G N -0.207 108.315 108.800 -0.462 0.000 2.184 172 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.206 172 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.206 172 G C -0.120 174.481 174.900 -0.498 0.000 0.995 172 G CA -0.581 44.246 45.100 -0.455 0.000 0.651 172 G HN 0.330 nan 8.290 nan 0.000 0.511 173 H N -0.178 118.751 119.070 -0.236 0.000 2.517 173 H HA 0.744 5.301 4.556 0.000 0.000 0.346 173 H C 0.329 175.537 175.328 -0.199 0.000 1.222 173 H CA -0.362 55.546 56.048 -0.234 0.000 1.314 173 H CB 0.954 30.550 29.762 -0.276 0.000 1.609 173 H HN 0.113 nan 8.280 nan 0.000 0.571 174 R N 0.717 121.205 120.500 -0.019 0.000 2.294 174 R HA 0.220 4.560 4.340 -0.000 0.000 0.319 174 R C -0.688 175.570 176.300 -0.069 0.000 0.984 174 R CA -0.867 55.191 56.100 -0.071 0.000 0.861 174 R CB 0.639 30.908 30.300 -0.052 0.000 1.104 174 R HN 0.317 nan 8.270 nan 0.000 0.451 175 L N 4.292 125.463 121.223 -0.087 0.000 2.360 175 L HA 0.192 4.532 4.340 -0.000 0.000 0.276 175 L C 0.207 177.094 176.870 0.029 0.000 1.121 175 L CA 0.585 55.404 54.840 -0.035 0.000 0.845 175 L CB 0.506 42.554 42.059 -0.018 0.000 1.143 175 L HN 0.744 nan 8.230 nan 0.000 0.452 176 I N 4.423 125.019 120.570 0.045 0.000 2.499 176 I HA 0.355 4.525 4.170 -0.000 0.000 0.243 176 I C 0.590 176.775 176.117 0.114 0.000 1.085 176 I CA 1.115 62.476 61.300 0.101 0.000 1.422 176 I CB -0.225 37.796 38.000 0.034 0.000 1.165 176 I HN 0.733 nan 8.210 nan 0.000 0.440 177 A N -0.272 122.571 122.820 0.037 0.000 2.513 177 A HA 0.440 4.760 4.320 -0.000 0.000 0.296 177 A C -1.616 175.954 177.584 -0.023 0.000 1.052 177 A CA -0.577 51.457 52.037 -0.005 0.000 0.714 177 A CB 0.890 19.870 19.000 -0.034 0.000 1.279 177 A HN 0.038 nan 8.150 nan 0.000 0.397 178 D N 2.593 122.975 120.400 -0.031 0.000 2.428 178 D HA 0.461 5.101 4.640 -0.000 0.000 0.221 178 D C -0.228 176.016 176.300 -0.093 0.000 1.123 178 D CA 1.074 55.043 54.000 -0.053 0.000 0.869 178 D CB 0.559 41.339 40.800 -0.034 0.000 1.032 178 D HN 0.749 nan 8.370 nan 0.000 0.506 179 D N 3.216 123.533 120.400 -0.137 0.000 10.877 179 D HA -0.264 4.376 4.640 -0.000 0.000 0.348 179 D C -0.196 176.009 176.300 -0.159 0.000 3.124 179 D CA 0.518 54.373 54.000 -0.241 0.000 2.670 179 D CB 0.388 40.993 40.800 -0.324 0.000 1.183 179 D HN 0.519 nan 8.370 nan 0.000 0.937 180 R N -0.623 119.786 120.500 -0.151 0.000 3.872 180 R HA -0.109 4.231 4.340 -0.000 0.000 0.341 180 R C -0.209 176.068 176.300 -0.037 0.000 1.172 180 R CA 0.836 56.895 56.100 -0.067 0.000 0.901 180 R CB -3.006 27.259 30.300 -0.058 0.000 1.422 180 R HN 0.405 nan 8.270 nan 0.000 0.523 181 V N 2.278 122.170 119.914 -0.037 0.000 2.540 181 V HA -0.010 4.110 4.120 -0.000 0.000 0.297 181 V C 0.938 177.036 176.094 0.006 0.000 1.024 181 V CA 0.181 62.468 62.300 -0.021 0.000 1.105 181 V CB 0.665 32.472 31.823 -0.028 0.000 0.938 181 V HN 0.027 nan 8.190 nan 0.000 0.482 182 D N 4.119 124.529 120.400 0.016 0.000 2.402 182 D HA 0.294 4.934 4.640 -0.000 0.000 0.235 182 D C 0.130 176.463 176.300 0.054 0.000 1.226 182 D CA 0.125 54.158 54.000 0.056 0.000 0.918 182 D CB 1.219 42.062 40.800 0.072 0.000 1.043 182 D HN 0.535 nan 8.370 nan 0.000 0.506 183 V N 1.421 121.362 119.914 0.044 0.000 2.716 183 V HA 0.844 4.963 4.120 -0.000 0.000 0.304 183 V C -0.681 175.375 176.094 -0.063 0.000 1.053 183 V CA -0.472 61.790 62.300 -0.063 0.000 0.984 183 V CB 1.230 33.022 31.823 -0.052 0.000 1.021 183 V HN 0.462 nan 8.190 nan 0.000 0.467 184 Y N 0.529 120.589 120.300 -0.399 0.000 2.750 184 Y HA 0.664 5.213 4.550 -0.000 0.000 0.335 184 Y C -0.783 174.602 175.900 -0.859 0.000 1.252 184 Y CA -1.196 56.346 58.100 -0.931 0.000 1.064 184 Y CB 1.242 39.400 38.460 -0.504 0.000 1.321 184 Y HN 0.838 nan 8.280 nan 0.000 0.451 185 Q N 0.741 120.133 119.800 -0.680 0.000 2.205 185 Q HA 0.462 4.802 4.340 -0.000 0.000 0.249 185 Q C -0.187 175.857 176.000 0.073 0.000 0.948 185 Q CA -0.282 55.374 55.803 -0.245 0.000 0.895 185 Q CB 1.968 30.666 28.738 -0.066 0.000 1.249 185 Q HN 0.831 nan 8.270 nan 0.000 0.458 186 Q N 1.017 120.833 119.800 0.027 0.000 2.519 186 Q HA 0.273 4.612 4.340 -0.000 0.000 0.248 186 Q C -0.910 175.119 176.000 0.049 0.000 0.804 186 Q CA 0.434 56.283 55.803 0.076 0.000 0.979 186 Q CB 0.940 29.692 28.738 0.022 0.000 1.282 186 Q HN 0.648 nan 8.270 nan 0.000 0.558 187 D N -1.655 118.762 120.400 0.029 0.000 2.677 187 D HA 0.164 4.804 4.640 -0.000 0.000 0.298 187 D C 0.068 176.388 176.300 0.034 0.000 1.250 187 D CA -0.132 53.887 54.000 0.032 0.000 0.888 187 D CB 1.225 42.039 40.800 0.023 0.000 1.397 187 D HN 0.015 nan 8.370 nan 0.000 0.461 188 E N 0.184 120.405 120.200 0.035 0.000 2.118 188 E HA -0.212 4.138 4.350 -0.000 0.000 0.195 188 E C 1.569 178.191 176.600 0.036 0.000 0.992 188 E CA 1.410 57.834 56.400 0.040 0.000 0.804 188 E CB -0.217 29.503 29.700 0.033 0.000 0.741 188 E HN 0.614 nan 8.360 nan 0.000 0.458 189 Q N 0.446 120.262 119.800 0.027 0.000 2.204 189 Q HA 0.061 4.401 4.340 -0.000 0.000 0.198 189 Q C 0.297 176.306 176.000 0.014 0.000 0.946 189 Q CA 0.763 56.581 55.803 0.025 0.000 0.859 189 Q CB -0.081 28.672 28.738 0.024 0.000 0.946 189 Q HN -0.074 nan 8.270 nan 0.000 0.474 190 T N 2.199 116.753 114.554 0.000 0.000 2.749 190 T HA 0.540 4.890 4.350 -0.000 0.000 0.287 190 T C -0.331 174.323 174.700 -0.078 0.000 0.970 190 T CA -0.465 61.618 62.100 -0.028 0.000 0.980 190 T CB 0.989 69.843 68.868 -0.023 0.000 0.924 190 T HN 0.120 nan 8.240 nan 0.000 0.456 191 I N 2.933 123.436 120.570 -0.111 0.000 2.488 191 I HA 0.553 4.723 4.170 -0.000 0.000 0.299 191 I C -0.282 175.658 176.117 -0.295 0.000 0.984 191 I CA -0.830 60.345 61.300 -0.208 0.000 1.250 191 I CB 1.615 39.526 38.000 -0.148 0.000 1.389 191 I HN 0.253 nan 8.210 nan 0.000 0.488 192 V N 3.216 122.811 119.914 -0.532 0.000 2.876 192 V HA 0.776 4.896 4.120 -0.000 0.000 0.312 192 V C 0.028 175.785 176.094 -0.562 0.000 1.085 192 V CA -0.536 61.412 62.300 -0.588 0.000 0.945 192 V CB 2.044 33.378 31.823 -0.814 0.000 1.017 192 V HN 0.886 nan 8.190 nan 0.000 0.428 193 G N 1.598 110.209 108.800 -0.315 0.000 2.617 193 G HA2 0.831 4.791 3.960 -0.000 0.000 0.306 193 G HA3 0.831 4.791 3.960 -0.000 0.000 0.306 193 G C -0.945 173.900 174.900 -0.092 0.000 1.360 193 G CA -0.056 44.935 45.100 -0.182 0.000 0.983 193 G HN 1.141 nan 8.290 nan 0.000 0.496 194 A N 0.699 123.503 122.820 -0.026 0.000 2.479 194 A HA 0.948 5.268 4.320 -0.000 0.000 0.296 194 A C 0.097 177.686 177.584 0.008 0.000 1.121 194 A CA -0.188 51.861 52.037 0.020 0.000 0.743 194 A CB 1.436 20.486 19.000 0.083 0.000 1.323 194 A HN 2.036 nan 8.150 nan 0.000 0.415 195 A N 1.249 124.067 122.820 -0.002 0.000 2.401 195 A HA 0.655 4.975 4.320 -0.000 0.000 0.259 195 A C -2.524 175.026 177.584 -0.056 0.000 1.103 195 A CA -1.253 50.747 52.037 -0.062 0.000 0.789 195 A CB -0.604 18.300 19.000 -0.161 0.000 1.035 195 A HN 0.489 nan 8.150 nan 0.000 0.491 196 P HA 0.198 nan 4.420 nan 0.000 0.271 196 P C -1.980 175.282 177.300 -0.063 0.000 1.216 196 P CA -1.107 61.965 63.100 -0.045 0.000 0.771 196 P CB 0.148 31.822 31.700 -0.043 0.000 0.864 197 P HA -0.185 nan 4.420 nan 0.000 0.220 197 P C 0.690 177.960 177.300 -0.049 0.000 1.144 197 P CA 1.600 64.677 63.100 -0.039 0.000 0.808 197 P CB -0.185 31.502 31.700 -0.022 0.000 0.763 198 I N -4.825 115.712 120.570 -0.054 0.000 4.033 198 I HA 0.040 4.210 4.170 -0.000 0.000 0.296 198 I C 1.923 178.004 176.117 -0.060 0.000 1.210 198 I CA -0.014 61.258 61.300 -0.048 0.000 1.341 198 I CB -0.577 37.406 38.000 -0.029 0.000 1.369 198 I HN -0.232 nan 8.210 nan 0.000 0.453 199 L N 1.417 122.598 121.223 -0.070 0.000 2.191 199 L HA -0.042 4.298 4.340 -0.000 0.000 0.212 199 L C 0.895 177.701 176.870 -0.108 0.000 1.103 199 L CA 0.673 55.470 54.840 -0.071 0.000 0.769 199 L CB -0.459 41.559 42.059 -0.067 0.000 0.908 199 L HN 0.176 nan 8.230 nan 0.000 0.438 200 S N 1.146 116.725 115.700 -0.201 0.000 4.076 200 S HA -0.238 4.232 4.470 -0.000 0.000 0.169 200 S C 0.226 174.669 174.600 -0.263 0.000 0.372 200 S CA 0.650 58.593 58.200 -0.428 0.000 1.357 200 S CB -1.014 62.003 63.200 -0.304 0.000 1.728 200 S HN 0.553 nan 8.310 nan 0.000 0.295 201 H N -2.539 116.531 119.070 0.001 0.000 3.022 201 H HA -0.147 4.409 4.556 0.000 0.000 0.258 201 H C -0.009 175.327 175.328 0.015 0.000 1.212 201 H CA 1.001 57.053 56.048 0.007 0.000 1.126 201 H CB -1.997 27.774 29.762 0.015 0.000 1.267 201 H HN 0.531 nan 8.280 nan 0.000 0.345 202 L N 0.973 122.236 121.223 0.067 0.000 2.334 202 L HA 0.703 5.043 4.340 -0.000 0.000 0.275 202 L C 0.861 177.749 176.870 0.031 0.000 1.036 202 L CA -0.704 54.164 54.840 0.047 0.000 0.807 202 L CB 2.176 44.246 42.059 0.019 0.000 1.231 202 L HN 0.211 nan 8.230 nan 0.000 0.438 203 L N -0.056 121.187 121.223 0.033 0.000 2.671 203 L HA 0.625 4.965 4.340 -0.000 0.000 0.259 203 L C -1.543 175.339 176.870 0.019 0.000 1.021 203 L CA -0.721 54.130 54.840 0.018 0.000 0.871 203 L CB 2.598 44.668 42.059 0.018 0.000 1.472 203 L HN 0.564 nan 8.230 nan 0.000 0.410 204 E N 2.319 122.524 120.200 0.009 0.000 2.199 204 E HA 0.471 4.821 4.350 -0.000 0.000 0.265 204 E C -1.775 174.831 176.600 0.009 0.000 0.882 204 E CA -0.688 55.718 56.400 0.010 0.000 0.759 204 E CB 2.230 31.933 29.700 0.004 0.000 1.148 204 E HN 0.585 nan 8.360 nan 0.000 0.412 205 I N 5.647 126.225 120.570 0.014 0.000 2.382 205 I HA 0.215 4.385 4.170 -0.000 0.000 0.286 205 I C 0.222 176.345 176.117 0.009 0.000 1.002 205 I CA -0.867 60.440 61.300 0.012 0.000 1.135 205 I CB 1.132 39.145 38.000 0.022 0.000 1.288 205 I HN 0.436 nan 8.210 nan 0.000 0.448 206 R N 5.449 125.953 120.500 0.006 0.000 2.549 206 R HA 0.143 4.483 4.340 -0.000 0.000 0.336 206 R C 0.892 177.196 176.300 0.007 0.000 0.891 206 R CA 0.670 56.773 56.100 0.006 0.000 1.102 206 R CB -1.141 29.161 30.300 0.004 0.000 0.899 206 R HN 0.962 nan 8.270 nan 0.000 0.407 207 G N 1.990 110.793 108.800 0.006 0.000 2.345 207 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.218 207 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.218 207 G C 0.674 175.577 174.900 0.005 0.000 1.058 207 G CA 0.087 45.191 45.100 0.006 0.000 0.632 207 G HN 0.475 nan 8.290 nan 0.000 0.508 208 L N 1.321 122.548 121.223 0.007 0.000 2.513 208 L HA 0.487 4.827 4.340 -0.000 0.000 0.222 208 L C 1.982 178.856 176.870 0.006 0.000 1.096 208 L CA 0.848 55.691 54.840 0.006 0.000 0.857 208 L CB -0.203 41.862 42.059 0.009 0.000 1.026 208 L HN 1.266 nan 8.230 nan 0.000 0.469 209 G N 1.113 109.917 108.800 0.007 0.000 2.498 209 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.245 209 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.245 209 G C -0.205 174.701 174.900 0.010 0.000 1.204 209 G CA -0.515 44.589 45.100 0.007 0.000 0.933 209 G HN -0.045 nan 8.290 nan 0.000 0.574 210 I N 1.884 122.460 120.570 0.010 0.000 2.325 210 I HA 0.514 4.684 4.170 -0.000 0.000 0.291 210 I C 0.699 176.827 176.117 0.018 0.000 1.019 210 I CA -0.176 61.133 61.300 0.013 0.000 1.302 210 I CB 0.183 38.189 38.000 0.010 0.000 1.401 210 I HN 0.721 nan 8.210 nan 0.000 0.485 211 I N 2.905 123.492 120.570 0.029 0.000 2.603 211 I HA 0.562 4.732 4.170 -0.000 0.000 0.300 211 I C -0.471 175.679 176.117 0.055 0.000 1.017 211 I CA -0.591 60.731 61.300 0.037 0.000 1.098 211 I CB 1.927 39.956 38.000 0.047 0.000 1.279 211 I HN 0.346 nan 8.210 nan 0.000 0.437 212 D N 4.534 124.966 120.400 0.054 0.000 2.443 212 D HA 0.311 4.950 4.640 -0.000 0.000 0.221 212 D C 0.850 177.215 176.300 0.108 0.000 1.097 212 D CA -0.414 53.630 54.000 0.074 0.000 0.865 212 D CB 1.455 42.286 40.800 0.053 0.000 1.034 212 D HN 0.439 nan 8.370 nan 0.000 0.511 213 V N 4.732 124.736 119.914 0.151 0.000 2.231 213 V HA -0.327 3.792 4.120 -0.000 0.000 0.250 213 V C 2.539 178.747 176.094 0.190 0.000 1.058 213 V CA 2.387 64.818 62.300 0.219 0.000 1.022 213 V CB -0.734 31.173 31.823 0.140 0.000 0.640 213 V HN 0.713 nan 8.190 nan 0.000 0.445 214 M N 0.200 119.859 119.600 0.098 0.000 2.149 214 M HA -0.234 4.246 4.480 -0.000 0.000 0.261 214 M C 2.132 178.466 176.300 0.057 0.000 1.064 214 M CA 2.287 57.617 55.300 0.049 0.000 1.102 214 M CB -0.510 32.102 32.600 0.020 0.000 1.369 214 M HN 0.523 nan 8.290 nan 0.000 0.408 215 N N 0.191 118.922 118.700 0.051 0.000 2.270 215 N HA -0.121 4.619 4.740 -0.000 0.000 0.181 215 N C 1.626 177.118 175.510 -0.031 0.000 1.016 215 N CA 1.122 54.180 53.050 0.014 0.000 0.870 215 N CB 0.016 38.511 38.487 0.013 0.000 0.979 215 N HN 0.446 nan 8.380 nan 0.000 0.431 216 L N -0.888 120.309 121.223 -0.044 0.000 2.127 216 L HA 0.023 4.363 4.340 -0.000 0.000 0.203 216 L C 1.203 177.849 176.870 -0.374 0.000 1.080 216 L CA 0.824 55.509 54.840 -0.259 0.000 0.768 216 L CB -0.186 41.642 42.059 -0.384 0.000 0.924 216 L HN 0.090 nan 8.230 nan 0.000 0.444 217 F N -0.719 119.214 119.950 -0.030 0.000 2.706 217 F HA 0.385 4.911 4.527 -0.000 0.000 0.308 217 F C 1.396 177.171 175.800 -0.041 0.000 1.095 217 F CA 0.340 58.318 58.000 -0.037 0.000 1.244 217 F CB 0.431 39.404 39.000 -0.046 0.000 1.063 217 F HN 0.103 nan 8.300 nan 0.000 0.582 218 G N 0.863 109.729 108.800 0.109 0.000 2.725 218 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.220 218 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.220 218 G C 0.756 175.673 174.900 0.029 0.000 1.357 218 G CA -0.368 44.762 45.100 0.050 0.000 0.866 218 G HN 0.423 nan 8.290 nan 0.000 0.548 219 A N -0.615 122.208 122.820 0.005 0.000 2.119 219 A HA 0.436 4.756 4.320 -0.000 0.000 0.216 219 A C 2.613 180.178 177.584 -0.033 0.000 1.152 219 A CA 2.047 54.072 52.037 -0.020 0.000 0.708 219 A CB -0.578 18.415 19.000 -0.012 0.000 0.805 219 A HN 2.275 nan 8.150 nan 0.000 0.460 220 G N -1.052 107.736 108.800 -0.019 0.000 2.650 220 G HA2 0.197 4.157 3.960 -0.000 0.000 0.214 220 G HA3 0.197 4.157 3.960 -0.000 0.000 0.214 220 G C 1.203 176.066 174.900 -0.061 0.000 1.136 220 G CA 0.873 45.954 45.100 -0.032 0.000 0.789 220 G HN 0.690 nan 8.290 nan 0.000 0.536 221 A N -0.338 122.443 122.820 -0.065 0.000 2.308 221 A HA 0.575 4.895 4.320 -0.000 0.000 0.217 221 A C 0.786 178.272 177.584 -0.164 0.000 1.216 221 A CA 0.788 52.756 52.037 -0.115 0.000 0.864 221 A CB 0.045 18.992 19.000 -0.089 0.000 0.902 221 A HN 0.785 nan 8.150 nan 0.000 0.499 222 V N -3.311 116.478 119.914 -0.207 0.000 3.040 222 V HA 0.869 4.989 4.120 -0.000 0.000 0.312 222 V C -0.755 175.188 176.094 -0.252 0.000 1.115 222 V CA -1.229 60.840 62.300 -0.386 0.000 0.998 222 V CB 1.776 33.062 31.823 -0.895 0.000 1.042 222 V HN 0.332 nan 8.190 nan 0.000 0.433 223 R N 0.579 120.975 120.500 -0.174 0.000 2.643 223 R HA 0.479 4.819 4.340 -0.000 0.000 0.269 223 R C 0.210 176.577 176.300 0.112 0.000 1.037 223 R CA -0.540 55.549 56.100 -0.018 0.000 0.894 223 R CB 2.357 32.651 30.300 -0.011 0.000 1.238 223 R HN 0.860 nan 8.270 nan 0.000 0.459 224 E N 0.888 121.149 120.200 0.102 0.000 2.076 224 E HA -0.038 4.312 4.350 -0.000 0.000 0.190 224 E C -0.305 176.342 176.600 0.078 0.000 0.979 224 E CA 1.399 57.872 56.400 0.121 0.000 0.807 224 E CB 0.167 29.920 29.700 0.089 0.000 0.761 224 E HN 0.661 nan 8.360 nan 0.000 0.454 225 D N -1.986 118.443 120.400 0.049 0.000 2.599 225 D HA 0.353 4.993 4.640 -0.000 0.000 0.252 225 D C -0.741 175.557 176.300 -0.004 0.000 1.232 225 D CA -0.739 53.273 54.000 0.021 0.000 0.819 225 D CB 1.815 42.632 40.800 0.029 0.000 1.401 225 D HN -0.126 nan 8.370 nan 0.000 0.429 226 T N -1.295 113.237 114.554 -0.037 0.000 2.889 226 T HA 0.576 4.926 4.350 -0.000 0.000 0.315 226 T C -0.957 173.690 174.700 -0.088 0.000 1.291 226 T CA -0.393 61.679 62.100 -0.046 0.000 1.028 226 T CB 1.123 69.968 68.868 -0.038 0.000 1.235 226 T HN 0.765 nan 8.240 nan 0.000 0.491 227 T N 2.473 116.980 114.554 -0.079 0.000 2.888 227 T HA 0.497 4.847 4.350 -0.000 0.000 0.301 227 T C 0.321 174.964 174.700 -0.096 0.000 1.001 227 T CA -0.393 61.645 62.100 -0.103 0.000 1.147 227 T CB -0.319 68.510 68.868 -0.064 0.000 0.931 227 T HN 0.470 nan 8.240 nan 0.000 0.541 228 I N 3.702 124.200 120.570 -0.121 0.000 2.441 228 I HA 0.186 4.356 4.170 -0.000 0.000 0.287 228 I C 1.271 177.324 176.117 -0.107 0.000 1.049 228 I CA 0.368 61.600 61.300 -0.114 0.000 1.381 228 I CB 1.517 39.447 38.000 -0.116 0.000 1.409 228 I HN 0.800 nan 8.210 nan 0.000 0.523 229 S N 5.268 120.883 115.700 -0.141 0.000 2.520 229 S HA 0.403 4.873 4.470 -0.000 0.000 0.219 229 S C -0.271 174.095 174.600 -0.389 0.000 1.028 229 S CA -0.159 57.936 58.200 -0.175 0.000 0.921 229 S CB 0.304 63.444 63.200 -0.100 0.000 0.844 229 S HN 0.469 nan 8.310 nan 0.000 0.495 230 L N 0.976 121.977 121.223 -0.370 0.000 2.641 230 L HA 0.537 4.877 4.340 -0.000 0.000 0.261 230 L C -2.075 174.655 176.870 -0.234 0.000 0.926 230 L CA -0.325 54.255 54.840 -0.435 0.000 0.917 230 L CB 1.128 42.742 42.059 -0.743 0.000 1.361 230 L HN -0.008 nan 8.230 nan 0.000 0.417 231 I N 5.073 125.547 120.570 -0.159 0.000 2.392 231 I HA 0.576 4.746 4.170 -0.000 0.000 0.295 231 I C -0.728 175.350 176.117 -0.065 0.000 0.985 231 I CA -1.006 60.240 61.300 -0.089 0.000 1.221 231 I CB 1.892 39.859 38.000 -0.056 0.000 1.366 231 I HN 0.329 nan 8.210 nan 0.000 0.467 232 V N 5.249 125.141 119.914 -0.037 0.000 2.407 232 V HA 0.213 4.333 4.120 -0.000 0.000 0.291 232 V C -0.694 175.425 176.094 0.041 0.000 1.018 232 V CA -0.654 61.639 62.300 -0.010 0.000 0.842 232 V CB 1.379 33.179 31.823 -0.039 0.000 0.996 232 V HN 0.617 nan 8.190 nan 0.000 0.426 233 H N 5.308 124.354 119.070 -0.040 0.000 2.597 233 H HA 0.634 5.190 4.556 -0.000 0.000 0.303 233 H C -0.395 174.920 175.328 -0.022 0.000 1.057 233 H CA -0.416 55.609 56.048 -0.039 0.000 1.261 233 H CB 0.755 30.484 29.762 -0.056 0.000 1.397 233 H HN 0.585 nan 8.280 nan 0.000 0.461 234 L N 3.321 124.255 121.223 -0.482 0.000 2.476 234 L HA 0.327 4.667 4.340 -0.000 0.000 0.255 234 L C 0.324 176.831 176.870 -0.605 0.000 1.218 234 L CA -0.030 54.579 54.840 -0.386 0.000 0.819 234 L CB 0.450 42.379 42.059 -0.216 0.000 1.119 234 L HN 0.654 nan 8.230 nan 0.000 0.485 235 E N -0.155 119.929 120.200 -0.194 0.000 2.321 235 E HA 0.192 4.542 4.350 -0.000 0.000 0.281 235 E C -0.307 176.396 176.600 0.171 0.000 0.910 235 E CA -0.519 55.848 56.400 -0.055 0.000 0.770 235 E CB 1.531 31.230 29.700 -0.001 0.000 1.225 235 E HN 0.516 nan 8.360 nan 0.000 0.417 236 N N 1.892 120.750 118.700 0.263 0.000 2.251 236 N HA -0.011 4.729 4.740 -0.000 0.000 0.181 236 N C -0.180 175.538 175.510 0.347 0.000 1.019 236 N CA 0.657 53.904 53.050 0.330 0.000 0.862 236 N CB 0.042 38.720 38.487 0.318 0.000 0.992 236 N HN 0.381 nan 8.380 nan 0.000 0.429 237 W N 1.447 122.784 121.300 0.062 0.000 2.293 237 W HA 0.153 4.813 4.660 -0.000 0.000 0.342 237 W C 1.014 177.556 176.519 0.039 0.000 1.274 237 W CA 0.021 57.396 57.345 0.049 0.000 1.290 237 W CB -0.218 29.276 29.460 0.057 0.000 1.176 237 W HN -0.196 nan 8.180 nan 0.000 0.570 238 T N 3.412 118.101 114.554 0.225 0.000 3.143 238 T HA 0.457 4.807 4.350 -0.000 0.000 0.312 238 T C -1.693 173.069 174.700 0.103 0.000 0.986 238 T CA -1.517 60.665 62.100 0.137 0.000 1.024 238 T CB 0.208 69.119 68.868 0.072 0.000 1.030 238 T HN 0.215 nan 8.240 nan 0.000 0.448 250 E N 0.441 120.661 120.200 0.032 0.000 2.250 250 E HA 0.734 5.083 4.350 -0.000 0.000 0.265 250 E C -0.638 175.981 176.600 0.031 0.000 1.033 250 E CA -0.762 55.660 56.400 0.037 0.000 0.888 250 E CB 1.669 31.396 29.700 0.045 0.000 1.151 250 E HN 0.383 nan 8.360 nan 0.000 0.412 251 Q N -0.170 119.650 119.800 0.033 0.000 2.873 251 Q HA 0.690 5.030 4.340 -0.000 0.000 0.297 251 Q C -0.884 175.129 176.000 0.021 0.000 1.064 251 Q CA -0.872 54.944 55.803 0.021 0.000 0.816 251 Q CB 2.147 30.893 28.738 0.014 0.000 1.481 251 Q HN 0.613 nan 8.270 nan 0.000 0.488 252 T N -0.878 113.680 114.554 0.006 0.000 2.831 252 T HA 0.470 4.820 4.350 -0.000 0.000 0.333 252 T C -2.157 172.536 174.700 -0.012 0.000 1.684 252 T CA -0.550 61.553 62.100 0.004 0.000 1.049 252 T CB 1.420 70.296 68.868 0.014 0.000 1.518 252 T HN 0.576 nan 8.240 nan 0.000 0.491 253 Q N 1.784 121.577 119.800 -0.013 0.000 2.482 253 Q HA 0.692 5.032 4.340 -0.000 0.000 0.286 253 Q C -1.829 174.168 176.000 -0.006 0.000 1.007 253 Q CA -0.863 54.928 55.803 -0.020 0.000 0.801 253 Q CB 1.818 30.534 28.738 -0.036 0.000 1.455 253 Q HN 0.671 nan 8.270 nan 0.000 0.398 254 L N 3.287 124.507 121.223 -0.004 0.000 2.296 254 L HA 0.605 4.945 4.340 -0.000 0.000 0.286 254 L C -0.818 176.072 176.870 0.034 0.000 1.023 254 L CA -0.610 54.238 54.840 0.013 0.000 0.812 254 L CB 1.344 43.406 42.059 0.004 0.000 1.223 254 L HN 0.554 nan 8.230 nan 0.000 0.421 255 I N 3.178 123.791 120.570 0.072 0.000 2.569 255 I HA 0.281 4.451 4.170 -0.000 0.000 0.290 255 I C -0.268 175.999 176.117 0.249 0.000 1.088 255 I CA -0.411 60.982 61.300 0.155 0.000 1.047 255 I CB 1.824 39.903 38.000 0.132 0.000 1.237 255 I HN 0.457 nan 8.210 nan 0.000 0.421 256 F N 5.492 125.445 119.950 0.005 0.000 3.056 256 F HA -0.402 4.125 4.527 0.000 0.000 0.266 256 F C 0.854 176.661 175.800 0.012 0.000 0.957 256 F CA 1.239 59.249 58.000 0.016 0.000 0.894 256 F CB -0.986 38.032 39.000 0.031 0.000 0.832 256 F HN 0.784 nan 8.300 nan 0.000 0.745 257 D N -3.700 116.760 120.400 0.100 0.000 3.136 257 D HA -0.196 4.444 4.640 -0.000 0.000 0.223 257 D C 0.242 176.581 176.300 0.066 0.000 1.109 257 D CA 1.264 55.305 54.000 0.067 0.000 2.081 257 D CB -1.125 39.719 40.800 0.073 0.000 1.281 257 D HN 0.159 nan 8.370 nan 0.000 0.553 258 V N 4.247 124.213 119.914 0.087 0.000 2.644 258 V HA 0.085 4.205 4.120 -0.000 0.000 0.303 258 V C -1.791 174.329 176.094 0.043 0.000 1.058 258 V CA 0.052 62.388 62.300 0.060 0.000 1.228 258 V CB -0.189 31.666 31.823 0.053 0.000 0.861 258 V HN 0.144 nan 8.190 nan 0.000 0.484 259 P HA 0.279 nan 4.420 nan 0.000 0.276 259 P C -0.796 176.520 177.300 0.026 0.000 1.235 259 P CA -0.102 63.014 63.100 0.027 0.000 0.772 259 P CB 1.211 32.927 31.700 0.027 0.000 0.871 260 V N 6.327 126.249 119.914 0.013 0.000 2.444 260 V HA 0.294 4.414 4.120 -0.000 0.000 0.294 260 V C -2.208 173.882 176.094 -0.006 0.000 1.022 260 V CA -2.324 59.976 62.300 -0.001 0.000 0.850 260 V CB 1.646 33.455 31.823 -0.023 0.000 0.992 260 V HN 0.446 nan 8.190 nan 0.000 0.426 261 P HA 0.112 nan 4.420 nan 0.000 0.264 261 P C -0.712 176.566 177.300 -0.037 0.000 1.193 261 P CA 0.122 63.238 63.100 0.028 0.000 0.763 261 P CB 0.460 32.237 31.700 0.130 0.000 0.810 262 K N 3.919 124.312 120.400 -0.010 0.000 2.316 262 K HA 0.554 4.874 4.320 -0.000 0.000 0.251 262 K C -1.192 175.410 176.600 0.003 0.000 0.934 262 K CA -0.737 55.537 56.287 -0.021 0.000 0.802 262 K CB 1.150 33.639 32.500 -0.018 0.000 1.171 262 K HN 0.357 nan 8.250 nan 0.000 0.426 263 I N 1.916 122.487 120.570 0.002 0.000 2.646 263 I HA 0.264 4.434 4.170 -0.000 0.000 0.299 263 I C -0.581 175.560 176.117 0.039 0.000 1.036 263 I CA -0.761 60.554 61.300 0.024 0.000 1.074 263 I CB 2.604 40.617 38.000 0.021 0.000 1.258 263 I HN 0.603 nan 8.210 nan 0.000 0.430 264 T N 4.780 119.363 114.554 0.048 0.000 2.829 264 T HA 0.490 4.840 4.350 -0.000 0.000 0.280 264 T C -0.970 173.754 174.700 0.039 0.000 0.999 264 T CA -0.526 61.614 62.100 0.066 0.000 0.983 264 T CB 1.982 70.903 68.868 0.089 0.000 0.968 264 T HN 0.357 nan 8.240 nan 0.000 0.446 265 V N 4.503 124.426 119.914 0.016 0.000 2.482 265 V HA 0.609 4.728 4.120 -0.000 0.000 0.295 265 V C -2.750 173.359 176.094 0.026 0.000 1.026 265 V CA -2.719 59.593 62.300 0.020 0.000 0.856 265 V CB 1.961 33.798 31.823 0.023 0.000 1.001 265 V HN 0.645 nan 8.190 nan 0.000 0.424 266 P HA 0.125 nan 4.420 nan 0.000 0.270 266 P C -0.589 176.763 177.300 0.087 0.000 1.242 266 P CA 0.116 63.255 63.100 0.066 0.000 0.768 266 P CB 0.308 32.036 31.700 0.047 0.000 0.820 267 F N 4.691 124.636 119.950 -0.010 0.000 2.494 267 F HA 0.218 4.744 4.527 -0.000 0.000 0.351 267 F C 0.745 176.551 175.800 0.010 0.000 1.205 267 F CA -0.574 57.423 58.000 -0.006 0.000 1.125 267 F CB 0.251 39.242 39.000 -0.015 0.000 1.268 267 F HN 0.145 nan 8.300 nan 0.000 0.593 268 K N 4.796 124.901 120.400 -0.491 0.000 2.270 268 K HA 0.302 4.622 4.320 -0.000 0.000 0.276 268 K C -0.463 175.598 176.600 -0.899 0.000 1.023 268 K CA -0.691 55.295 56.287 -0.500 0.000 0.955 268 K CB 0.972 33.322 32.500 -0.250 0.000 0.975 268 K HN 0.509 nan 8.250 nan 0.000 0.471 269 V N 2.415 121.963 119.914 -0.611 0.000 2.415 269 V HA 0.250 4.370 4.120 -0.000 0.000 0.252 269 V C 1.040 176.951 176.094 -0.305 0.000 1.043 269 V CA 0.512 62.503 62.300 -0.514 0.000 1.149 269 V CB -0.578 31.141 31.823 -0.174 0.000 1.143 269 V HN 1.063 nan 8.190 nan 0.000 0.478 270 G N 3.619 112.250 108.800 -0.282 0.000 2.198 270 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.156 270 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.156 270 G C 0.266 175.167 174.900 0.002 0.000 1.012 270 G CA -0.156 44.928 45.100 -0.026 0.000 0.692 270 G HN 1.016 nan 8.290 nan 0.000 0.492 271 R N 0.045 120.502 120.500 -0.072 0.000 2.560 271 R HA 0.536 4.876 4.340 -0.000 0.000 0.270 271 R C -0.508 175.900 176.300 0.180 0.000 1.074 271 R CA -0.371 55.745 56.100 0.026 0.000 1.140 271 R CB 0.548 30.816 30.300 -0.053 0.000 1.073 271 R HN 0.051 nan 8.270 nan 0.000 0.527 272 N N 3.282 122.048 118.700 0.110 0.000 2.462 272 N HA 0.105 4.845 4.740 -0.000 0.000 0.242 272 N C 0.542 176.108 175.510 0.094 0.000 1.010 272 N CA -0.355 52.757 53.050 0.102 0.000 0.939 272 N CB 0.777 39.302 38.487 0.063 0.000 1.127 272 N HN 0.755 nan 8.380 nan 0.000 0.509 273 L N 2.391 123.674 121.223 0.100 0.000 2.217 273 L HA 0.014 4.354 4.340 -0.000 0.000 0.211 273 L C 2.210 179.097 176.870 0.028 0.000 1.107 273 L CA 0.867 55.746 54.840 0.064 0.000 0.783 273 L CB -0.341 41.735 42.059 0.029 0.000 0.919 273 L HN 0.551 nan 8.230 nan 0.000 0.442 274 A N 0.398 123.231 122.820 0.022 0.000 1.883 274 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 274 A C 2.287 179.888 177.584 0.028 0.000 1.186 274 A CA 1.480 53.525 52.037 0.013 0.000 0.624 274 A CB -0.560 18.447 19.000 0.012 0.000 0.822 274 A HN 0.258 nan 8.150 nan 0.000 0.444 275 I N 0.139 120.733 120.570 0.040 0.000 2.226 275 I HA -0.182 3.988 4.170 -0.000 0.000 0.245 275 I C 2.141 178.286 176.117 0.047 0.000 1.100 275 I CA 1.355 62.685 61.300 0.050 0.000 1.374 275 I CB -0.624 37.404 38.000 0.046 0.000 1.057 275 I HN 0.204 nan 8.210 nan 0.000 0.413 276 I N 0.722 121.316 120.570 0.040 0.000 2.286 276 I HA -0.260 3.910 4.170 -0.000 0.000 0.248 276 I C 2.604 178.738 176.117 0.027 0.000 1.115 276 I CA 1.459 62.780 61.300 0.036 0.000 1.392 276 I CB -1.051 36.972 38.000 0.040 0.000 1.065 276 I HN 0.167 nan 8.210 nan 0.000 0.418 277 I N 0.194 120.772 120.570 0.013 0.000 2.286 277 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 277 I C 2.431 178.541 176.117 -0.012 0.000 1.104 277 I CA 0.825 62.118 61.300 -0.011 0.000 1.397 277 I CB -0.380 37.598 38.000 -0.037 0.000 1.072 277 I HN 0.226 nan 8.210 nan 0.000 0.417 278 E N 0.728 120.927 120.200 -0.002 0.000 2.048 278 E HA -0.253 4.097 4.350 -0.000 0.000 0.202 278 E C 2.321 178.990 176.600 0.115 0.000 1.021 278 E CA 2.088 58.520 56.400 0.053 0.000 0.825 278 E CB -0.201 29.578 29.700 0.131 0.000 0.756 278 E HN 0.275 nan 8.360 nan 0.000 0.454 279 V N 1.288 121.255 119.914 0.089 0.000 2.287 279 V HA -0.323 3.797 4.120 -0.000 0.000 0.248 279 V C 2.379 178.514 176.094 0.067 0.000 1.053 279 V CA 1.912 64.255 62.300 0.072 0.000 1.027 279 V CB -0.947 30.905 31.823 0.048 0.000 0.646 279 V HN 0.370 nan 8.190 nan 0.000 0.447 280 A N 0.189 123.042 122.820 0.055 0.000 1.884 280 A HA -0.273 4.047 4.320 -0.000 0.000 0.219 280 A C 2.461 180.105 177.584 0.100 0.000 1.197 280 A CA 2.843 54.918 52.037 0.064 0.000 0.637 280 A CB -1.071 17.948 19.000 0.032 0.000 0.827 280 A HN 0.640 nan 8.150 nan 0.000 0.450 281 A N -0.637 122.227 122.820 0.074 0.000 1.865 281 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 281 A C 2.313 180.001 177.584 0.173 0.000 1.191 281 A CA 2.125 54.224 52.037 0.103 0.000 0.623 281 A CB -0.645 18.380 19.000 0.042 0.000 0.826 281 A HN 0.574 nan 8.150 nan 0.000 0.444 282 M N -0.746 118.932 119.600 0.129 0.000 2.080 282 M HA -0.193 4.287 4.480 -0.000 0.000 0.260 282 M C 2.236 178.570 176.300 0.056 0.000 1.068 282 M CA 1.911 57.242 55.300 0.053 0.000 1.109 282 M CB -0.706 31.881 32.600 -0.021 0.000 1.342 282 M HN 0.590 nan 8.290 nan 0.000 0.405 283 N N 0.135 118.881 118.700 0.076 0.000 2.166 283 N HA -0.175 4.565 4.740 -0.000 0.000 0.186 283 N C 1.758 177.332 175.510 0.107 0.000 1.019 283 N CA 1.176 54.268 53.050 0.070 0.000 0.856 283 N CB -0.022 38.507 38.487 0.070 0.000 0.993 283 N HN 0.226 nan 8.380 nan 0.000 0.426 284 F N 2.122 122.079 119.950 0.011 0.000 2.161 284 F HA -0.130 4.397 4.527 -0.000 0.000 0.300 284 F C 2.615 178.427 175.800 0.020 0.000 1.089 284 F CA 1.273 59.283 58.000 0.015 0.000 1.282 284 F CB -0.177 38.829 39.000 0.011 0.000 1.010 284 F HN -0.067 nan 8.300 nan 0.000 0.485 285 R N 0.313 120.830 120.500 0.029 0.000 2.093 285 R HA 0.012 4.352 4.340 -0.000 0.000 0.224 285 R C 2.362 178.621 176.300 -0.069 0.000 1.101 285 R CA 1.096 57.160 56.100 -0.060 0.000 0.979 285 R CB -0.565 29.763 30.300 0.047 0.000 0.877 285 R HN 0.308 nan 8.270 nan 0.000 0.441 286 A N 1.443 124.242 122.820 -0.034 0.000 1.851 286 A HA -0.227 4.093 4.320 -0.000 0.000 0.216 286 A C 2.023 179.642 177.584 0.058 0.000 1.195 286 A CA 1.861 53.909 52.037 0.017 0.000 0.622 286 A CB -0.584 18.409 19.000 -0.012 0.000 0.831 286 A HN 0.373 nan 8.150 nan 0.000 0.444 287 K N -0.544 119.835 120.400 -0.035 0.000 2.034 287 K HA -0.173 4.146 4.320 -0.000 0.000 0.214 287 K C 2.222 178.740 176.600 -0.136 0.000 1.051 287 K CA 1.711 57.952 56.287 -0.077 0.000 0.931 287 K CB -0.296 32.126 32.500 -0.130 0.000 0.715 287 K HN 0.456 nan 8.250 nan 0.000 0.446 288 S N -0.333 115.202 115.700 -0.276 0.000 2.653 288 S HA -0.013 4.456 4.470 -0.000 0.000 0.233 288 S C 1.248 175.772 174.600 -0.126 0.000 0.970 288 S CA 0.683 58.712 58.200 -0.285 0.000 0.947 288 S CB -0.016 62.885 63.200 -0.498 0.000 0.771 288 S HN 0.225 nan 8.310 nan 0.000 0.538 289 M N -1.016 118.562 119.600 -0.037 0.000 2.289 289 M HA 0.295 4.775 4.480 -0.000 0.000 0.335 289 M C 1.318 177.578 176.300 -0.067 0.000 0.961 289 M CA 0.551 55.867 55.300 0.025 0.000 1.018 289 M CB 1.371 34.083 32.600 0.187 0.000 1.678 289 M HN 0.430 nan 8.290 nan 0.000 0.589 290 G N 0.202 108.944 108.800 -0.097 0.000 2.380 290 G HA2 -0.194 3.765 3.960 -0.000 0.000 0.197 290 G HA3 -0.194 3.765 3.960 -0.000 0.000 0.197 290 G C -0.412 174.358 174.900 -0.217 0.000 1.001 290 G CA -0.665 44.303 45.100 -0.219 0.000 0.668 290 G HN 0.356 nan 8.290 nan 0.000 0.483 291 Y N 2.431 122.706 120.300 -0.042 0.000 2.539 291 Y HA 0.452 5.002 4.550 0.000 0.000 0.352 291 Y C 1.217 177.101 175.900 -0.027 0.000 1.004 291 Y CA -0.233 57.850 58.100 -0.028 0.000 1.278 291 Y CB 0.889 39.333 38.460 -0.028 0.000 1.136 291 Y HN 0.152 nan 8.280 nan 0.000 0.528 292 D N 2.690 123.142 120.400 0.087 0.000 2.232 292 D HA -0.032 4.608 4.640 -0.000 0.000 0.220 292 D C 1.686 178.032 176.300 0.076 0.000 0.982 292 D CA 1.702 55.739 54.000 0.061 0.000 0.892 292 D CB 0.394 41.214 40.800 0.034 0.000 1.040 292 D HN 0.644 nan 8.370 nan 0.000 0.463 293 A N -1.078 121.796 122.820 0.089 0.000 1.760 293 A HA -0.275 4.045 4.320 -0.000 0.000 0.219 293 A C 1.955 179.606 177.584 0.112 0.000 0.582 293 A CA 2.195 54.287 52.037 0.092 0.000 1.165 293 A CB -2.358 16.678 19.000 0.060 0.000 1.428 293 A HN 0.384 nan 8.150 nan 0.000 0.712 294 T N 0.379 114.987 114.554 0.089 0.000 2.674 294 T HA -0.130 4.220 4.350 -0.000 0.000 0.265 294 T C 1.750 176.534 174.700 0.140 0.000 1.039 294 T CA 1.794 63.964 62.100 0.116 0.000 1.150 294 T CB -0.300 68.615 68.868 0.079 0.000 0.864 294 T HN 0.698 nan 8.240 nan 0.000 0.427 295 K N 0.511 120.966 120.400 0.091 0.000 2.148 295 K HA -0.032 4.288 4.320 -0.000 0.000 0.204 295 K C 2.550 179.191 176.600 0.069 0.000 1.050 295 K CA 1.291 57.618 56.287 0.067 0.000 0.942 295 K CB -0.218 32.304 32.500 0.037 0.000 0.724 295 K HN 0.264 nan 8.250 nan 0.000 0.446 296 T N 0.752 115.359 114.554 0.089 0.000 2.857 296 T HA -0.089 4.261 4.350 -0.000 0.000 0.266 296 T C 1.389 176.156 174.700 0.113 0.000 1.048 296 T CA 0.772 62.923 62.100 0.085 0.000 1.139 296 T CB -0.218 68.704 68.868 0.091 0.000 0.874 296 T HN 0.225 nan 8.240 nan 0.000 0.455 297 F N 1.916 121.877 119.950 0.018 0.000 2.113 297 F HA -0.073 4.454 4.527 -0.000 0.000 0.297 297 F C 2.320 178.128 175.800 0.014 0.000 1.103 297 F CA 1.358 59.366 58.000 0.014 0.000 1.248 297 F CB -0.059 38.949 39.000 0.012 0.000 0.999 297 F HN 0.119 nan 8.300 nan 0.000 0.475 298 E N 0.429 120.616 120.200 -0.021 0.000 2.023 298 E HA -0.314 4.036 4.350 -0.000 0.000 0.196 298 E C 2.162 178.683 176.600 -0.133 0.000 1.003 298 E CA 1.800 58.129 56.400 -0.119 0.000 0.809 298 E CB -0.287 29.424 29.700 0.017 0.000 0.755 298 E HN 0.334 nan 8.360 nan 0.000 0.449 299 K N 0.626 120.996 120.400 -0.051 0.000 2.074 299 K HA -0.212 4.108 4.320 -0.000 0.000 0.209 299 K C 1.746 178.322 176.600 -0.041 0.000 1.048 299 K CA 1.701 57.970 56.287 -0.031 0.000 0.926 299 K CB 0.048 32.548 32.500 -0.001 0.000 0.713 299 K HN -0.007 nan 8.250 nan 0.000 0.444 300 N N 0.445 119.100 118.700 -0.075 0.000 2.331 300 N HA -0.120 4.620 4.740 -0.000 0.000 0.180 300 N C 1.412 176.808 175.510 -0.189 0.000 1.019 300 N CA 0.629 53.627 53.050 -0.087 0.000 0.881 300 N CB -0.140 38.312 38.487 -0.057 0.000 0.972 300 N HN 0.133 nan 8.380 nan 0.000 0.435 301 L N 1.066 122.083 121.223 -0.343 0.000 2.072 301 L HA 0.058 4.398 4.340 -0.000 0.000 0.205 301 L C 1.672 178.425 176.870 -0.195 0.000 1.079 301 L CA 1.410 56.026 54.840 -0.374 0.000 0.752 301 L CB -0.956 40.727 42.059 -0.626 0.000 0.906 301 L HN 0.111 nan 8.230 nan 0.000 0.436 302 N N -0.308 118.311 118.700 -0.136 0.000 2.002 302 N HA -0.337 4.403 4.740 -0.000 0.000 0.199 302 N C 1.944 177.458 175.510 0.008 0.000 1.060 302 N CA 2.063 55.084 53.050 -0.048 0.000 0.867 302 N CB -0.604 37.871 38.487 -0.020 0.000 1.069 302 N HN 0.536 nan 8.380 nan 0.000 0.430 303 H N 1.172 120.212 119.070 -0.049 0.000 2.496 303 H HA -0.041 4.514 4.556 -0.000 0.000 0.296 303 H C 2.177 177.503 175.328 -0.002 0.000 1.107 303 H CA 1.216 57.253 56.048 -0.018 0.000 1.263 303 H CB -0.556 29.196 29.762 -0.017 0.000 1.369 303 H HN 0.256 nan 8.280 nan 0.000 0.541 304 L N -0.728 120.349 121.223 -0.243 0.000 2.044 304 L HA -0.092 4.248 4.340 -0.000 0.000 0.205 304 L C 2.340 179.151 176.870 -0.099 0.000 1.075 304 L CA 1.275 55.959 54.840 -0.260 0.000 0.747 304 L CB -0.233 41.699 42.059 -0.212 0.000 0.903 304 L HN 0.306 nan 8.230 nan 0.000 0.435 305 I N -0.175 120.357 120.570 -0.064 0.000 2.099 305 I HA -0.353 3.817 4.170 -0.000 0.000 0.239 305 I C 2.619 178.743 176.117 0.012 0.000 1.066 305 I CA 1.651 62.937 61.300 -0.023 0.000 1.324 305 I CB -0.548 37.437 38.000 -0.026 0.000 1.037 305 I HN 0.391 nan 8.210 nan 0.000 0.401 306 E N 0.687 120.909 120.200 0.037 0.000 2.208 306 E HA -0.358 3.992 4.350 -0.000 0.000 0.202 306 E C 1.869 178.525 176.600 0.093 0.000 1.014 306 E CA 1.925 58.371 56.400 0.077 0.000 0.819 306 E CB -0.317 29.465 29.700 0.138 0.000 0.735 306 E HN 0.631 nan 8.360 nan 0.000 0.469 307 H N 1.191 120.243 119.070 -0.030 0.000 2.559 307 H HA 0.003 4.559 4.556 -0.000 0.000 0.273 307 H C 0.884 176.193 175.328 -0.032 0.000 1.000 307 H CA 0.938 56.960 56.048 -0.043 0.000 1.195 307 H CB -0.131 29.524 29.762 -0.178 0.000 1.368 307 H HN 0.277 nan 8.280 nan 0.000 0.592 308 N N 0.000 118.709 118.700 0.016 0.000 1.763 308 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 308 N CA 0.000 53.038 53.050 -0.020 0.000 0.885 308 N CB 0.000 38.465 38.487 -0.037 0.000 1.341 308 N HN 0.000 nan 8.380 nan 0.000 0.667