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 2jgz_1_B DATA FIRST_RESID 167 DATA SEQUENCE CSEYVKDIYA YLRQLEEEQA VRPKYLLGRE VTGNMRAILI DWLVQVQMKF DATA SEQUENCE RLLQETMYMT VSIIDRFMQN NCVPKKMLQL VGVTAMFIAS KYEEMYPPEI DATA SEQUENCE GDFAFVTDNT YTKHQIRQME MKILRALNFG LGRPLPLHFL RRASKIGEVD DATA SEQUENCE VEQHTLAKYL MELTMLDYDM VHFPPSQIAA GAFCLALKIL DNGEWTPTLQ DATA SEQUENCE HYLSYTEESL LPVMQHLAKN VVMVNQGLTK HMTVKNKYAT SKHAKISTLP DATA SEQUENCE QLNSALVQDL 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 167 C HA 0.000 nan 4.460 nan 0.000 0.325 167 C C 0.000 175.016 174.990 0.043 0.000 1.270 167 C CA 0.000 59.033 59.018 0.025 0.000 1.963 167 C CB 0.000 27.749 27.740 0.015 0.000 2.134 168 S N 0.434 116.164 115.700 0.051 0.000 2.547 168 S HA 0.589 5.059 4.470 -0.000 0.000 0.270 168 S C -0.898 173.747 174.600 0.075 0.000 1.150 168 S CA 0.453 58.706 58.200 0.089 0.000 0.850 168 S CB 1.438 64.704 63.200 0.110 0.000 1.118 168 S HN 0.610 nan 8.310 nan 0.000 0.461 169 E N 2.008 122.266 120.200 0.096 0.000 2.789 169 E HA 0.125 4.475 4.350 -0.000 0.000 0.217 169 E C -0.664 175.834 176.600 -0.170 0.000 0.970 169 E CA 0.010 56.383 56.400 -0.046 0.000 1.201 169 E CB -0.177 29.453 29.700 -0.116 0.000 1.069 169 E HN 0.674 nan 8.360 nan 0.000 0.499 170 Y N 0.069 120.394 120.300 0.042 0.000 2.563 170 Y HA 0.196 4.746 4.550 -0.000 0.000 0.250 170 Y C 2.008 177.959 175.900 0.086 0.000 1.126 170 Y CA -0.000 58.126 58.100 0.044 0.000 1.231 170 Y CB 0.962 39.433 38.460 0.017 0.000 1.288 170 Y HN -0.134 nan 8.280 nan 0.000 0.537 171 V N 0.636 120.694 119.914 0.241 0.000 2.231 171 V HA -0.407 3.713 4.120 -0.000 0.000 0.250 171 V C 2.377 178.679 176.094 0.346 0.000 1.058 171 V CA 2.362 64.839 62.300 0.295 0.000 1.022 171 V CB -0.489 31.462 31.823 0.213 0.000 0.640 171 V HN 0.301 nan 8.190 nan 0.000 0.445 172 K N -0.273 120.266 120.400 0.232 0.000 2.074 172 K HA -0.265 4.055 4.320 -0.000 0.000 0.209 172 K C 1.863 178.595 176.600 0.220 0.000 1.048 172 K CA 2.240 58.656 56.287 0.216 0.000 0.926 172 K CB -0.270 32.311 32.500 0.136 0.000 0.713 172 K HN 0.539 nan 8.250 nan 0.000 0.444 173 D N 0.299 120.809 120.400 0.183 0.000 2.117 173 D HA -0.105 4.535 4.640 -0.000 0.000 0.198 173 D C 1.818 178.228 176.300 0.182 0.000 0.982 173 D CA 0.906 55.004 54.000 0.162 0.000 0.828 173 D CB -0.065 40.826 40.800 0.152 0.000 0.967 173 D HN 0.207 nan 8.370 nan 0.000 0.464 174 I N -0.161 120.516 120.570 0.179 0.000 2.179 174 I HA -0.308 3.862 4.170 -0.000 0.000 0.242 174 I C 1.863 177.983 176.117 0.005 0.000 1.088 174 I CA 1.143 62.488 61.300 0.074 0.000 1.357 174 I CB -0.149 37.833 38.000 -0.031 0.000 1.051 174 I HN 0.038 nan 8.210 nan 0.000 0.409 175 Y N 0.249 120.631 120.300 0.136 0.000 2.314 175 Y HA -0.144 4.406 4.550 -0.000 0.000 0.293 175 Y C 2.547 178.568 175.900 0.201 0.000 1.129 175 Y CA 1.113 59.309 58.100 0.159 0.000 1.201 175 Y CB -0.592 37.969 38.460 0.169 0.000 0.999 175 Y HN 0.115 nan 8.280 nan 0.000 0.541 176 A N -0.830 122.163 122.820 0.289 0.000 1.972 176 A HA -0.249 4.071 4.320 -0.000 0.000 0.219 176 A C 1.966 179.679 177.584 0.215 0.000 1.169 176 A CA 1.795 53.959 52.037 0.211 0.000 0.635 176 A CB -1.033 18.064 19.000 0.163 0.000 0.810 176 A HN 0.617 nan 8.150 nan 0.000 0.446 177 Y N 0.062 120.405 120.300 0.073 0.000 2.301 177 Y HA 0.101 4.651 4.550 -0.000 0.000 0.295 177 Y C 1.789 177.721 175.900 0.055 0.000 1.119 177 Y CA 1.079 59.204 58.100 0.042 0.000 1.162 177 Y CB -0.371 38.092 38.460 0.005 0.000 1.046 177 Y HN 0.155 nan 8.280 nan 0.000 0.538 178 L N 0.136 121.295 121.223 -0.106 0.000 2.127 178 L HA -0.215 4.125 4.340 -0.000 0.000 0.211 178 L C 2.513 179.460 176.870 0.128 0.000 1.089 178 L CA 1.376 56.131 54.840 -0.142 0.000 0.757 178 L CB -0.482 41.463 42.059 -0.190 0.000 0.899 178 L HN 0.173 nan 8.230 nan 0.000 0.434 179 R N -0.514 120.108 120.500 0.203 0.000 2.092 179 R HA -0.185 4.155 4.340 -0.000 0.000 0.231 179 R C 2.302 178.615 176.300 0.022 0.000 1.119 179 R CA 1.124 57.295 56.100 0.118 0.000 0.970 179 R CB -0.171 30.190 30.300 0.102 0.000 0.864 179 R HN 0.265 nan 8.270 nan 0.000 0.440 180 Q N 0.479 120.276 119.800 -0.006 0.000 2.079 180 Q HA -0.109 4.230 4.340 -0.000 0.000 0.200 180 Q C 1.810 177.766 176.000 -0.073 0.000 0.974 180 Q CA 1.167 56.959 55.803 -0.018 0.000 0.840 180 Q CB -0.039 28.721 28.738 0.038 0.000 0.898 180 Q HN 0.152 nan 8.270 nan 0.000 0.430 181 L N 0.531 121.636 121.223 -0.197 0.000 2.179 181 L HA -0.050 4.290 4.340 -0.000 0.000 0.208 181 L C 1.958 178.776 176.870 -0.086 0.000 1.096 181 L CA 1.793 56.512 54.840 -0.202 0.000 0.779 181 L CB -0.505 41.295 42.059 -0.432 0.000 0.922 181 L HN 0.404 nan 8.230 nan 0.000 0.443 182 E N -0.027 120.152 120.200 -0.036 0.000 2.110 182 E HA -0.290 4.060 4.350 -0.000 0.000 0.193 182 E C 1.668 178.267 176.600 -0.002 0.000 0.988 182 E CA 1.477 57.885 56.400 0.013 0.000 0.804 182 E CB -0.527 29.204 29.700 0.052 0.000 0.745 182 E HN 0.781 nan 8.360 nan 0.000 0.458 183 E N 0.879 121.074 120.200 -0.008 0.000 2.285 183 E HA -0.125 4.225 4.350 -0.000 0.000 0.194 183 E C 1.776 178.373 176.600 -0.005 0.000 0.997 183 E CA 0.650 57.049 56.400 -0.001 0.000 0.845 183 E CB -0.042 29.660 29.700 0.004 0.000 0.782 183 E HN 0.411 nan 8.360 nan 0.000 0.491 184 E N 0.990 121.183 120.200 -0.011 0.000 2.107 184 E HA -0.092 4.258 4.350 -0.000 0.000 0.191 184 E C 0.950 177.544 176.600 -0.011 0.000 0.982 184 E CA 0.767 57.162 56.400 -0.008 0.000 0.809 184 E CB 0.119 29.815 29.700 -0.007 0.000 0.756 184 E HN 0.374 nan 8.360 nan 0.000 0.459 185 Q N 0.559 120.350 119.800 -0.015 0.000 2.465 185 Q HA 0.342 4.681 4.340 -0.000 0.000 0.361 185 Q C -0.632 175.358 176.000 -0.018 0.000 0.957 185 Q CA -0.598 55.194 55.803 -0.018 0.000 1.065 185 Q CB 1.234 29.960 28.738 -0.019 0.000 1.274 185 Q HN 0.065 nan 8.270 nan 0.000 0.421 186 A N 0.471 123.282 122.820 -0.017 0.000 2.406 186 A HA 0.357 4.677 4.320 -0.000 0.000 0.243 186 A C 0.061 177.627 177.584 -0.030 0.000 1.082 186 A CA -0.157 51.871 52.037 -0.014 0.000 0.786 186 A CB 0.635 19.630 19.000 -0.008 0.000 1.029 186 A HN 0.256 nan 8.150 nan 0.000 0.495 187 V N 2.291 122.191 119.914 -0.023 0.000 2.513 187 V HA 0.491 4.611 4.120 -0.000 0.000 0.299 187 V C 0.539 176.633 176.094 0.001 0.000 1.035 187 V CA -0.677 61.600 62.300 -0.038 0.000 0.889 187 V CB 1.499 33.307 31.823 -0.025 0.000 0.988 187 V HN 1.091 nan 8.190 nan 0.000 0.440 188 R N 6.099 126.598 120.500 -0.002 0.000 2.500 188 R HA 0.594 4.934 4.340 -0.000 0.000 0.277 188 R C -2.660 173.669 176.300 0.048 0.000 1.026 188 R CA -1.547 54.558 56.100 0.007 0.000 1.058 188 R CB 1.465 31.759 30.300 -0.011 0.000 1.078 188 R HN 0.442 nan 8.270 nan 0.000 0.509 189 P HA 0.094 nan 4.420 nan 0.000 0.276 189 P C -0.917 176.288 177.300 -0.159 0.000 1.244 189 P CA -0.300 62.668 63.100 -0.220 0.000 0.801 189 P CB 0.569 31.922 31.700 -0.578 0.000 1.006 190 K N 0.483 120.694 120.400 -0.315 0.000 3.071 190 K HA -0.198 4.122 4.320 -0.000 0.000 0.265 190 K C 0.732 177.350 176.600 0.031 0.000 1.060 190 K CA 0.910 57.085 56.287 -0.187 0.000 0.767 190 K CB -2.551 29.879 32.500 -0.116 0.000 1.241 190 K HN 0.732 nan 8.250 nan 0.000 0.486 191 Y N -2.135 118.214 120.300 0.081 0.000 2.578 191 Y HA 0.204 4.754 4.550 -0.000 0.000 0.297 191 Y C 1.383 177.345 175.900 0.104 0.000 1.176 191 Y CA 0.072 58.214 58.100 0.069 0.000 1.315 191 Y CB -0.020 38.459 38.460 0.030 0.000 1.031 191 Y HN 0.166 nan 8.280 nan 0.000 0.524 192 L N 0.608 121.845 121.223 0.024 0.000 2.667 192 L HA 0.233 4.573 4.340 -0.000 0.000 0.232 192 L C 0.098 176.966 176.870 -0.004 0.000 1.138 192 L CA -0.499 54.325 54.840 -0.026 0.000 0.921 192 L CB 0.165 42.070 42.059 -0.257 0.000 1.180 192 L HN 0.142 nan 8.230 nan 0.000 0.487 193 L N 1.656 122.909 121.223 0.050 0.000 2.584 193 L HA 0.164 4.504 4.340 -0.000 0.000 0.272 193 L C 1.293 178.170 176.870 0.013 0.000 1.195 193 L CA 1.359 56.217 54.840 0.030 0.000 0.920 193 L CB 0.138 42.216 42.059 0.032 0.000 1.173 193 L HN 0.368 nan 8.230 nan 0.000 0.489 194 G N 3.354 112.153 108.800 -0.002 0.000 2.179 194 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.260 194 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.260 194 G C 0.608 175.503 174.900 -0.009 0.000 0.977 194 G CA 0.326 45.423 45.100 -0.005 0.000 0.641 194 G HN 0.618 nan 8.290 nan 0.000 0.533 195 R N -0.168 120.323 120.500 -0.016 0.000 2.674 195 R HA 0.474 4.814 4.340 -0.000 0.000 0.266 195 R C 1.139 177.421 176.300 -0.030 0.000 1.016 195 R CA -0.653 55.437 56.100 -0.017 0.000 1.062 195 R CB 0.747 31.041 30.300 -0.010 0.000 1.142 195 R HN 0.110 nan 8.270 nan 0.000 0.517 196 E N 0.659 120.846 120.200 -0.022 0.000 2.058 196 E HA -0.097 4.253 4.350 -0.000 0.000 0.194 196 E C 0.598 177.175 176.600 -0.040 0.000 0.997 196 E CA 1.230 57.615 56.400 -0.025 0.000 0.801 196 E CB -0.157 29.536 29.700 -0.013 0.000 0.746 196 E HN 0.227 nan 8.360 nan 0.000 0.450 197 V N 2.964 122.853 119.914 -0.041 0.000 2.572 197 V HA 0.040 4.160 4.120 -0.000 0.000 0.291 197 V C 0.821 176.837 176.094 -0.130 0.000 1.039 197 V CA 0.128 62.392 62.300 -0.061 0.000 1.055 197 V CB 0.865 32.670 31.823 -0.030 0.000 0.969 197 V HN 0.289 nan 8.190 nan 0.000 0.482 198 T N 2.016 116.476 114.554 -0.157 0.000 2.923 198 T HA 0.508 4.858 4.350 -0.000 0.000 0.281 198 T C 1.409 175.874 174.700 -0.392 0.000 0.995 198 T CA 0.027 61.972 62.100 -0.258 0.000 0.985 198 T CB 1.655 70.420 68.868 -0.172 0.000 1.114 198 T HN 0.698 nan 8.240 nan 0.000 0.548 199 G N 0.456 108.878 108.800 -0.629 0.000 2.418 199 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.217 199 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.217 199 G C 1.471 176.231 174.900 -0.234 0.000 1.158 199 G CA 0.641 45.330 45.100 -0.685 0.000 0.771 199 G HN 0.851 nan 8.290 nan 0.000 0.545 200 N N 0.165 118.785 118.700 -0.134 0.000 2.188 200 N HA -0.071 4.669 4.740 -0.000 0.000 0.184 200 N C 2.393 177.900 175.510 -0.006 0.000 1.018 200 N CA 1.047 54.094 53.050 -0.005 0.000 0.858 200 N CB -0.147 38.362 38.487 0.038 0.000 0.989 200 N HN 0.328 nan 8.380 nan 0.000 0.426 201 M N 0.231 119.801 119.600 -0.051 0.000 2.159 201 M HA -0.117 4.363 4.480 -0.000 0.000 0.263 201 M C 2.355 178.634 176.300 -0.036 0.000 1.063 201 M CA 1.101 56.381 55.300 -0.033 0.000 1.110 201 M CB -0.418 32.154 32.600 -0.046 0.000 1.374 201 M HN 0.083 nan 8.290 nan 0.000 0.411 202 R N 0.684 121.145 120.500 -0.065 0.000 2.091 202 R HA -0.126 4.214 4.340 -0.000 0.000 0.238 202 R C 2.244 178.516 176.300 -0.046 0.000 1.136 202 R CA 1.705 57.788 56.100 -0.029 0.000 0.959 202 R CB -0.236 30.044 30.300 -0.033 0.000 0.856 202 R HN 0.405 nan 8.270 nan 0.000 0.437 203 A N 0.663 123.414 122.820 -0.116 0.000 1.930 203 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 203 A C 2.082 179.378 177.584 -0.481 0.000 1.175 203 A CA 1.004 52.857 52.037 -0.307 0.000 0.627 203 A CB -0.339 18.440 19.000 -0.368 0.000 0.815 203 A HN 0.271 nan 8.150 nan 0.000 0.443 204 I N -0.719 119.711 120.570 -0.234 0.000 2.127 204 I HA -0.263 3.907 4.170 -0.000 0.000 0.241 204 I C 2.444 178.591 176.117 0.051 0.000 1.075 204 I CA 1.489 62.782 61.300 -0.010 0.000 1.334 204 I CB -0.287 37.768 38.000 0.091 0.000 1.040 204 I HN 0.442 nan 8.210 nan 0.000 0.405 205 L N 0.544 121.802 121.223 0.058 0.000 1.994 205 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 205 L C 2.327 179.328 176.870 0.219 0.000 1.071 205 L CA 1.939 56.882 54.840 0.172 0.000 0.745 205 L CB -0.496 41.642 42.059 0.132 0.000 0.892 205 L HN 0.082 nan 8.230 nan 0.000 0.431 206 I N 0.110 120.735 120.570 0.092 0.000 2.163 206 I HA -0.307 3.863 4.170 -0.000 0.000 0.243 206 I C 2.384 178.532 176.117 0.053 0.000 1.085 206 I CA 1.849 63.186 61.300 0.062 0.000 1.347 206 I CB -1.663 36.346 38.000 0.015 0.000 1.044 206 I HN 0.454 nan 8.210 nan 0.000 0.408 207 D N -0.225 120.190 120.400 0.025 0.000 2.106 207 D HA -0.310 4.330 4.640 -0.000 0.000 0.191 207 D C 2.227 178.604 176.300 0.128 0.000 0.997 207 D CA 1.830 55.866 54.000 0.059 0.000 0.834 207 D CB -0.294 40.547 40.800 0.067 0.000 0.956 207 D HN 0.393 nan 8.370 nan 0.000 0.448 208 W N 0.645 121.949 121.300 0.006 0.000 2.363 208 W HA -0.060 4.601 4.660 0.001 0.000 0.296 208 W C 1.684 178.214 176.519 0.019 0.000 1.212 208 W CA 1.000 58.354 57.345 0.015 0.000 1.260 208 W CB -0.309 29.163 29.460 0.020 0.000 1.131 208 W HN 0.060 nan 8.180 nan 0.000 0.530 209 L N -0.175 120.994 121.223 -0.089 0.000 2.141 209 L HA -0.231 4.109 4.340 -0.000 0.000 0.209 209 L C 2.360 179.097 176.870 -0.223 0.000 1.094 209 L CA 1.044 55.717 54.840 -0.278 0.000 0.763 209 L CB -1.136 40.903 42.059 -0.033 0.000 0.908 209 L HN -0.140 nan 8.230 nan 0.000 0.437 210 V N -0.303 119.536 119.914 -0.125 0.000 2.287 210 V HA -0.364 3.756 4.120 -0.000 0.000 0.248 210 V C 2.478 178.483 176.094 -0.147 0.000 1.053 210 V CA 1.933 64.172 62.300 -0.103 0.000 1.027 210 V CB -0.616 31.177 31.823 -0.050 0.000 0.646 210 V HN 0.516 nan 8.190 nan 0.000 0.447 211 Q N -0.554 119.136 119.800 -0.184 0.000 2.077 211 Q HA -0.211 4.129 4.340 -0.000 0.000 0.206 211 Q C 2.295 178.089 176.000 -0.343 0.000 0.989 211 Q CA 2.152 57.821 55.803 -0.224 0.000 0.853 211 Q CB -0.474 28.146 28.738 -0.196 0.000 0.907 211 Q HN 0.566 nan 8.270 nan 0.000 0.418 212 V N 0.987 120.591 119.914 -0.516 0.000 2.343 212 V HA -0.304 3.816 4.120 -0.000 0.000 0.247 212 V C 2.375 178.320 176.094 -0.249 0.000 1.051 212 V CA 2.022 64.019 62.300 -0.505 0.000 1.036 212 V CB -0.762 30.726 31.823 -0.557 0.000 0.654 212 V HN 0.438 nan 8.190 nan 0.000 0.451 213 Q N -0.406 119.320 119.800 -0.123 0.000 2.077 213 Q HA -0.260 4.080 4.340 -0.000 0.000 0.206 213 Q C 2.233 178.214 176.000 -0.033 0.000 0.989 213 Q CA 2.348 58.146 55.803 -0.007 0.000 0.853 213 Q CB -0.124 28.603 28.738 -0.019 0.000 0.907 213 Q HN 0.641 nan 8.270 nan 0.000 0.418 214 M N -0.152 119.389 119.600 -0.099 0.000 2.200 214 M HA -0.119 4.361 4.480 -0.000 0.000 0.265 214 M C 2.275 178.501 176.300 -0.124 0.000 1.066 214 M CA 1.228 56.478 55.300 -0.083 0.000 1.127 214 M CB -0.311 32.241 32.600 -0.080 0.000 1.379 214 M HN 0.055 nan 8.290 nan 0.000 0.420 215 K N 1.132 121.384 120.400 -0.248 0.000 2.015 215 K HA -0.167 4.153 4.320 -0.000 0.000 0.216 215 K C 1.414 177.830 176.600 -0.307 0.000 1.052 215 K CA 1.918 57.983 56.287 -0.369 0.000 0.937 215 K CB -0.195 31.909 32.500 -0.660 0.000 0.719 215 K HN 0.257 nan 8.250 nan 0.000 0.446 216 F N 0.554 120.459 119.950 -0.075 0.000 2.811 216 F HA 0.191 4.718 4.527 -0.001 0.000 0.301 216 F C 0.102 175.889 175.800 -0.022 0.000 1.151 216 F CA -0.225 57.738 58.000 -0.061 0.000 1.412 216 F CB 0.239 39.175 39.000 -0.107 0.000 1.113 216 F HN -0.003 nan 8.300 nan 0.000 0.579 217 R N 1.428 121.996 120.500 0.114 0.000 3.152 217 R HA -0.174 4.166 4.340 -0.000 0.000 0.252 217 R C -1.033 175.335 176.300 0.114 0.000 0.930 217 R CA 0.136 56.288 56.100 0.086 0.000 0.642 217 R CB -2.403 27.938 30.300 0.069 0.000 1.205 217 R HN 0.338 nan 8.270 nan 0.000 0.452 218 L N 0.912 122.209 121.223 0.123 0.000 2.360 218 L HA 0.471 4.811 4.340 -0.000 0.000 0.271 218 L C 1.188 178.122 176.870 0.107 0.000 1.057 218 L CA -1.114 53.804 54.840 0.130 0.000 0.803 218 L CB 0.829 42.984 42.059 0.160 0.000 1.207 218 L HN 0.061 nan 8.230 nan 0.000 0.445 219 L N 1.632 122.922 121.223 0.112 0.000 2.529 219 L HA -0.069 4.271 4.340 -0.000 0.000 0.287 219 L C 1.523 178.463 176.870 0.116 0.000 1.241 219 L CA -0.103 54.806 54.840 0.115 0.000 0.857 219 L CB 0.084 42.215 42.059 0.121 0.000 1.113 219 L HN 0.685 nan 8.230 nan 0.000 0.504 220 Q N 1.684 121.561 119.800 0.129 0.000 2.173 220 Q HA -0.241 4.099 4.340 -0.000 0.000 0.208 220 Q C 1.837 177.963 176.000 0.210 0.000 0.989 220 Q CA 1.790 57.681 55.803 0.148 0.000 0.872 220 Q CB -0.088 28.779 28.738 0.216 0.000 0.909 220 Q HN 0.630 nan 8.270 nan 0.000 0.420 221 E N -0.728 119.595 120.200 0.205 0.000 2.021 221 E HA -0.162 4.188 4.350 -0.000 0.000 0.200 221 E C 2.048 178.763 176.600 0.192 0.000 1.015 221 E CA 2.059 58.580 56.400 0.203 0.000 0.824 221 E CB -0.635 29.175 29.700 0.183 0.000 0.762 221 E HN 0.354 nan 8.360 nan 0.000 0.454 222 T N 0.722 115.370 114.554 0.155 0.000 2.721 222 T HA -0.284 4.066 4.350 -0.000 0.000 0.268 222 T C 1.793 176.554 174.700 0.102 0.000 1.038 222 T CA 1.843 64.022 62.100 0.132 0.000 1.145 222 T CB -0.303 68.645 68.868 0.134 0.000 0.858 222 T HN 0.091 nan 8.240 nan 0.000 0.459 223 M N 0.360 120.000 119.600 0.066 0.000 2.067 223 M HA -0.020 4.460 4.480 -0.000 0.000 0.260 223 M C 1.815 178.100 176.300 -0.025 0.000 1.069 223 M CA 1.561 56.846 55.300 -0.025 0.000 1.117 223 M CB -0.788 31.729 32.600 -0.138 0.000 1.334 223 M HN 0.324 nan 8.290 nan 0.000 0.407 224 Y N -0.850 119.474 120.300 0.041 0.000 2.224 224 Y HA -0.239 4.310 4.550 -0.000 0.000 0.289 224 Y C 2.623 178.537 175.900 0.023 0.000 1.146 224 Y CA 1.844 59.961 58.100 0.028 0.000 1.182 224 Y CB -0.409 38.056 38.460 0.008 0.000 0.983 224 Y HN 0.346 nan 8.280 nan 0.000 0.524 225 M N -0.541 119.167 119.600 0.179 0.000 2.159 225 M HA -0.237 4.243 4.480 -0.000 0.000 0.263 225 M C 1.939 178.265 176.300 0.042 0.000 1.063 225 M CA 1.877 57.227 55.300 0.084 0.000 1.110 225 M CB -0.228 32.401 32.600 0.048 0.000 1.374 225 M HN 0.156 nan 8.290 nan 0.000 0.411 226 T N 0.443 115.025 114.554 0.047 0.000 2.635 226 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 226 T C 1.706 176.431 174.700 0.042 0.000 1.040 226 T CA 1.956 64.072 62.100 0.027 0.000 1.156 226 T CB -0.513 68.376 68.868 0.035 0.000 0.863 226 T HN 0.281 nan 8.240 nan 0.000 0.430 227 V N 1.060 121.013 119.914 0.065 0.000 2.343 227 V HA -0.179 3.941 4.120 -0.000 0.000 0.247 227 V C 2.688 178.834 176.094 0.088 0.000 1.051 227 V CA 1.942 64.293 62.300 0.084 0.000 1.036 227 V CB -0.893 30.988 31.823 0.098 0.000 0.654 227 V HN 0.482 nan 8.190 nan 0.000 0.451 228 S N -0.312 115.438 115.700 0.084 0.000 2.359 228 S HA -0.209 4.261 4.470 -0.000 0.000 0.223 228 S C 1.908 176.521 174.600 0.023 0.000 1.039 228 S CA 2.114 60.347 58.200 0.055 0.000 1.042 228 S CB -0.369 62.859 63.200 0.048 0.000 0.915 228 S HN 0.508 nan 8.310 nan 0.000 0.439 229 I N 1.016 121.588 120.570 0.004 0.000 2.179 229 I HA -0.185 3.985 4.170 -0.000 0.000 0.242 229 I C 2.190 178.328 176.117 0.035 0.000 1.088 229 I CA 1.224 62.516 61.300 -0.014 0.000 1.357 229 I CB -0.387 37.575 38.000 -0.063 0.000 1.051 229 I HN 0.337 nan 8.210 nan 0.000 0.409 230 I N 0.673 121.274 120.570 0.052 0.000 2.118 230 I HA -0.359 3.811 4.170 -0.000 0.000 0.241 230 I C 2.153 178.339 176.117 0.114 0.000 1.070 230 I CA 1.585 62.949 61.300 0.106 0.000 1.327 230 I CB -0.511 37.556 38.000 0.110 0.000 1.034 230 I HN 0.261 nan 8.210 nan 0.000 0.405 231 D N 0.440 120.886 120.400 0.075 0.000 2.117 231 D HA -0.150 4.490 4.640 -0.000 0.000 0.197 231 D C 2.377 178.550 176.300 -0.212 0.000 0.987 231 D CA 1.250 55.237 54.000 -0.022 0.000 0.829 231 D CB -0.187 40.647 40.800 0.057 0.000 0.961 231 D HN 0.267 nan 8.370 nan 0.000 0.460 232 R N -0.773 119.675 120.500 -0.086 0.000 2.090 232 R HA -0.044 4.296 4.340 -0.000 0.000 0.228 232 R C 2.167 178.424 176.300 -0.072 0.000 1.110 232 R CA 0.459 56.499 56.100 -0.101 0.000 0.973 232 R CB -0.272 30.002 30.300 -0.044 0.000 0.869 232 R HN 0.149 nan 8.270 nan 0.000 0.440 233 F N 1.012 120.877 119.950 -0.142 0.000 2.084 233 F HA -0.152 4.375 4.527 0.000 0.000 0.296 233 F C 2.237 177.960 175.800 -0.129 0.000 1.111 233 F CA 1.553 59.481 58.000 -0.120 0.000 1.224 233 F CB -0.246 38.698 39.000 -0.093 0.000 0.991 233 F HN -0.144 nan 8.300 nan 0.000 0.471 234 M N 0.789 120.289 119.600 -0.166 0.000 2.175 234 M HA -0.215 4.265 4.480 -0.000 0.000 0.264 234 M C 2.292 178.391 176.300 -0.335 0.000 1.063 234 M CA 1.908 57.067 55.300 -0.235 0.000 1.119 234 M CB -0.545 32.105 32.600 0.085 0.000 1.377 234 M HN 0.461 nan 8.290 nan 0.000 0.415 235 Q N -0.875 118.576 119.800 -0.581 0.000 2.297 235 Q HA -0.184 4.156 4.340 -0.000 0.000 0.208 235 Q C 0.490 176.351 176.000 -0.232 0.000 0.981 235 Q CA 1.910 57.413 55.803 -0.500 0.000 0.876 235 Q CB -0.730 27.638 28.738 -0.617 0.000 0.921 235 Q HN 0.673 nan 8.270 nan 0.000 0.446 236 N N -0.039 118.488 118.700 -0.289 0.000 2.238 236 N HA 0.195 4.935 4.740 -0.000 0.000 0.235 236 N C -1.092 174.244 175.510 -0.290 0.000 1.209 236 N CA -0.242 52.670 53.050 -0.230 0.000 0.879 236 N CB 0.649 39.021 38.487 -0.192 0.000 1.136 236 N HN 0.126 nan 8.380 nan 0.000 0.517 237 N N 0.743 119.208 118.700 -0.392 0.000 2.503 237 N HA 0.184 4.924 4.740 -0.000 0.000 0.287 237 N C -1.355 173.973 175.510 -0.303 0.000 1.096 237 N CA -0.354 52.423 53.050 -0.456 0.000 0.936 237 N CB 1.786 39.653 38.487 -1.033 0.000 1.570 237 N HN -0.016 nan 8.380 nan 0.000 0.504 238 C N 1.703 120.915 119.300 -0.148 0.000 2.593 238 C HA 0.460 4.920 4.460 -0.000 0.000 0.409 238 C C 0.773 175.751 174.990 -0.020 0.000 1.304 238 C CA -0.443 58.538 59.018 -0.062 0.000 2.007 238 C CB -0.051 27.671 27.740 -0.031 0.000 2.614 238 C HN 0.329 nan 8.230 nan 0.000 0.585 239 V N 5.267 125.192 119.914 0.019 0.000 2.487 239 V HA 0.339 4.459 4.120 -0.000 0.000 0.298 239 V C -2.210 173.911 176.094 0.045 0.000 1.028 239 V CA -1.440 60.897 62.300 0.061 0.000 0.860 239 V CB 1.502 33.388 31.823 0.106 0.000 0.991 239 V HN 0.740 nan 8.190 nan 0.000 0.427 240 P HA 0.191 nan 4.420 nan 0.000 0.267 240 P C 0.756 178.081 177.300 0.041 0.000 1.205 240 P CA -0.139 62.984 63.100 0.038 0.000 0.765 240 P CB 0.602 32.328 31.700 0.044 0.000 0.828 241 K N 2.431 122.846 120.400 0.026 0.000 2.097 241 K HA -0.273 4.047 4.320 -0.000 0.000 0.214 241 K C 1.634 178.256 176.600 0.035 0.000 1.052 241 K CA 1.924 58.223 56.287 0.020 0.000 0.932 241 K CB -0.223 32.279 32.500 0.004 0.000 0.716 241 K HN 0.447 nan 8.250 nan 0.000 0.455 242 K N -0.195 120.231 120.400 0.043 0.000 2.113 242 K HA -0.116 4.204 4.320 -0.000 0.000 0.208 242 K C 1.718 178.405 176.600 0.146 0.000 1.047 242 K CA 1.195 57.524 56.287 0.070 0.000 0.928 242 K CB -0.067 32.469 32.500 0.060 0.000 0.716 242 K HN 0.152 nan 8.250 nan 0.000 0.446 243 M N 0.467 120.136 119.600 0.115 0.000 2.563 243 M HA 0.031 4.511 4.480 -0.000 0.000 0.231 243 M C 1.547 177.868 176.300 0.035 0.000 1.136 243 M CA 0.333 55.693 55.300 0.101 0.000 1.026 243 M CB -0.344 32.300 32.600 0.073 0.000 1.597 243 M HN 0.071 nan 8.290 nan 0.000 0.495 244 L N 0.625 121.882 121.223 0.057 0.000 2.072 244 L HA -0.120 4.220 4.340 -0.000 0.000 0.205 244 L C 2.425 179.311 176.870 0.026 0.000 1.079 244 L CA 1.912 56.778 54.840 0.044 0.000 0.752 244 L CB -0.528 41.556 42.059 0.041 0.000 0.906 244 L HN 0.348 nan 8.230 nan 0.000 0.436 245 Q N -1.258 118.563 119.800 0.034 0.000 2.224 245 Q HA -0.204 4.136 4.340 -0.000 0.000 0.203 245 Q C 2.140 178.100 176.000 -0.067 0.000 0.970 245 Q CA 1.179 57.004 55.803 0.037 0.000 0.865 245 Q CB -0.068 28.690 28.738 0.033 0.000 0.922 245 Q HN 0.429 nan 8.270 nan 0.000 0.445 246 L N -0.321 120.660 121.223 -0.402 0.000 2.083 246 L HA -0.134 4.206 4.340 -0.000 0.000 0.209 246 L C 1.992 178.667 176.870 -0.325 0.000 1.083 246 L CA 1.391 55.779 54.840 -0.752 0.000 0.752 246 L CB -0.447 40.994 42.059 -1.031 0.000 0.899 246 L HN 0.034 nan 8.230 nan 0.000 0.433 247 V N -0.127 119.682 119.914 -0.177 0.000 2.358 247 V HA -0.143 3.977 4.120 -0.000 0.000 0.246 247 V C 2.593 178.646 176.094 -0.068 0.000 1.047 247 V CA 1.560 63.785 62.300 -0.126 0.000 1.035 247 V CB -1.453 30.366 31.823 -0.008 0.000 0.658 247 V HN 0.613 nan 8.190 nan 0.000 0.452 248 G N 0.923 109.738 108.800 0.026 0.000 2.545 248 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.217 248 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.217 248 G C 1.756 176.699 174.900 0.072 0.000 1.218 248 G CA 2.008 47.172 45.100 0.107 0.000 0.787 248 G HN 0.579 nan 8.290 nan 0.000 0.571 249 V N -1.413 118.559 119.914 0.096 0.000 2.427 249 V HA -0.105 4.015 4.120 -0.000 0.000 0.248 249 V C 2.672 178.640 176.094 -0.210 0.000 1.051 249 V CA 2.611 64.939 62.300 0.047 0.000 1.048 249 V CB -1.376 30.579 31.823 0.221 0.000 0.666 249 V HN 0.297 nan 8.190 nan 0.000 0.456 250 T N 1.270 115.716 114.554 -0.181 0.000 2.674 250 T HA -0.073 4.277 4.350 -0.000 0.000 0.265 250 T C 2.258 176.855 174.700 -0.172 0.000 1.039 250 T CA 2.122 64.114 62.100 -0.181 0.000 1.150 250 T CB -0.709 68.039 68.868 -0.199 0.000 0.864 250 T HN 0.768 nan 8.240 nan 0.000 0.427 251 A N 1.564 124.283 122.820 -0.167 0.000 1.903 251 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 251 A C 2.345 179.854 177.584 -0.126 0.000 1.191 251 A CA 2.276 54.230 52.037 -0.139 0.000 0.638 251 A CB -0.846 18.105 19.000 -0.083 0.000 0.823 251 A HN 0.522 nan 8.150 nan 0.000 0.451 252 M N -2.254 117.272 119.600 -0.125 0.000 2.132 252 M HA -0.078 4.402 4.480 -0.000 0.000 0.263 252 M C 1.999 178.144 176.300 -0.257 0.000 1.065 252 M CA 1.936 57.180 55.300 -0.094 0.000 1.122 252 M CB -0.237 32.405 32.600 0.070 0.000 1.365 252 M HN 0.442 nan 8.290 nan 0.000 0.411 253 F N 1.290 120.690 119.950 -0.916 0.000 2.115 253 F HA -0.276 4.251 4.527 -0.000 0.000 0.300 253 F C 1.763 177.372 175.800 -0.319 0.000 1.092 253 F CA 1.803 59.262 58.000 -0.902 0.000 1.245 253 F CB -0.566 37.911 39.000 -0.872 0.000 0.995 253 F HN 0.135 nan 8.300 nan 0.000 0.481 254 I N -0.170 120.218 120.570 -0.303 0.000 2.163 254 I HA -0.295 3.875 4.170 -0.000 0.000 0.240 254 I C 2.700 178.720 176.117 -0.162 0.000 1.081 254 I CA 1.313 62.442 61.300 -0.285 0.000 1.353 254 I CB -1.010 36.865 38.000 -0.208 0.000 1.054 254 I HN 0.171 nan 8.210 nan 0.000 0.407 255 A N 0.766 123.525 122.820 -0.101 0.000 1.948 255 A HA -0.256 4.064 4.320 -0.000 0.000 0.220 255 A C 2.452 180.072 177.584 0.060 0.000 1.177 255 A CA 2.518 54.549 52.037 -0.011 0.000 0.636 255 A CB -0.900 18.104 19.000 0.006 0.000 0.815 255 A HN 0.560 nan 8.150 nan 0.000 0.449 256 S N -0.474 115.249 115.700 0.037 0.000 2.428 256 S HA -0.048 4.422 4.470 -0.000 0.000 0.230 256 S C 1.745 176.357 174.600 0.020 0.000 1.014 256 S CA 1.125 59.377 58.200 0.088 0.000 0.957 256 S CB -0.203 63.123 63.200 0.210 0.000 0.784 256 S HN 0.614 nan 8.310 nan 0.000 0.499 257 K N -0.088 120.257 120.400 -0.092 0.000 2.217 257 K HA 0.022 4.342 4.320 -0.000 0.000 0.202 257 K C 1.861 178.445 176.600 -0.028 0.000 1.051 257 K CA 1.023 57.235 56.287 -0.125 0.000 0.952 257 K CB -0.222 32.103 32.500 -0.292 0.000 0.736 257 K HN 0.515 nan 8.250 nan 0.000 0.453 258 Y N 1.546 121.784 120.300 -0.104 0.000 2.206 258 Y HA -0.095 4.455 4.550 0.000 0.000 0.292 258 Y C 2.056 177.933 175.900 -0.038 0.000 1.123 258 Y CA 1.327 59.389 58.100 -0.063 0.000 1.142 258 Y CB 0.447 38.878 38.460 -0.048 0.000 1.006 258 Y HN -0.049 nan 8.280 nan 0.000 0.518 259 E N 0.045 120.346 120.200 0.168 0.000 2.276 259 E HA 0.014 4.364 4.350 -0.000 0.000 0.193 259 E C -0.056 176.561 176.600 0.027 0.000 0.983 259 E CA 0.378 56.841 56.400 0.105 0.000 0.861 259 E CB 0.164 29.980 29.700 0.194 0.000 0.817 259 E HN 0.500 nan 8.360 nan 0.000 0.485 260 E N 0.626 120.839 120.200 0.021 0.000 2.249 260 E HA 0.191 4.541 4.350 -0.000 0.000 0.280 260 E C 0.944 177.494 176.600 -0.084 0.000 1.016 260 E CA -0.243 56.160 56.400 0.005 0.000 0.830 260 E CB 1.659 31.392 29.700 0.055 0.000 1.081 260 E HN 0.030 nan 8.360 nan 0.000 0.395 261 M N 1.178 120.688 119.600 -0.149 0.000 2.086 261 M HA -0.147 4.333 4.480 -0.000 0.000 0.261 261 M C 0.192 176.141 176.300 -0.585 0.000 1.067 261 M CA 1.827 56.882 55.300 -0.409 0.000 1.116 261 M CB 0.014 32.314 32.600 -0.500 0.000 1.348 261 M HN 0.439 nan 8.290 nan 0.000 0.407 262 Y N 0.397 120.706 120.300 0.015 0.000 2.747 262 Y HA 0.325 4.875 4.550 0.000 0.000 0.362 262 Y C -2.003 173.909 175.900 0.019 0.000 1.026 262 Y CA -2.605 55.504 58.100 0.016 0.000 1.135 262 Y CB -0.415 38.054 38.460 0.015 0.000 1.175 262 Y HN 0.106 nan 8.280 nan 0.000 0.643 263 P HA 0.158 nan 4.420 nan 0.000 0.272 263 P C -2.525 174.823 177.300 0.080 0.000 1.230 263 P CA -1.139 62.024 63.100 0.104 0.000 0.788 263 P CB 0.662 32.419 31.700 0.095 0.000 0.949 264 P HA 0.240 nan 4.420 nan 0.000 0.272 264 P C -0.076 177.263 177.300 0.065 0.000 1.240 264 P CA -0.141 62.846 63.100 -0.188 0.000 0.791 264 P CB 0.495 31.670 31.700 -0.874 0.000 0.978 265 E N -0.058 120.157 120.200 0.025 0.000 2.342 265 E HA 0.146 4.496 4.350 -0.000 0.000 0.257 265 E C 1.130 177.808 176.600 0.130 0.000 1.150 265 E CA -0.493 55.990 56.400 0.138 0.000 0.926 265 E CB 0.576 30.319 29.700 0.072 0.000 1.074 265 E HN 0.386 nan 8.360 nan 0.000 0.449 266 I N 1.117 121.731 120.570 0.073 0.000 2.264 266 I HA -0.189 3.981 4.170 -0.000 0.000 0.248 266 I C 1.776 177.841 176.117 -0.087 0.000 1.111 266 I CA 1.783 62.927 61.300 -0.260 0.000 1.382 266 I CB -0.181 37.654 38.000 -0.276 0.000 1.060 266 I HN 0.667 nan 8.210 nan 0.000 0.418 267 G N 0.018 108.818 108.800 0.000 0.000 2.422 267 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.218 267 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.218 267 G C 1.302 176.262 174.900 0.099 0.000 1.140 267 G CA 0.809 45.938 45.100 0.048 0.000 0.775 267 G HN 0.361 nan 8.290 nan 0.000 0.545 268 D N 0.589 121.013 120.400 0.039 0.000 2.116 268 D HA -0.119 4.521 4.640 -0.000 0.000 0.193 268 D C 2.123 178.476 176.300 0.088 0.000 0.998 268 D CA 0.860 54.881 54.000 0.035 0.000 0.836 268 D CB -0.330 40.311 40.800 -0.266 0.000 0.951 268 D HN 0.392 nan 8.370 nan 0.000 0.449 269 F N 1.261 121.218 119.950 0.013 0.000 2.234 269 F HA -0.078 4.449 4.527 0.000 0.000 0.299 269 F C 2.493 178.364 175.800 0.120 0.000 1.087 269 F CA 0.726 58.757 58.000 0.052 0.000 1.340 269 F CB -0.128 38.793 39.000 -0.133 0.000 1.031 269 F HN -0.086 nan 8.300 nan 0.000 0.500 270 A N 0.068 123.044 122.820 0.260 0.000 1.873 270 A HA -0.212 4.108 4.320 -0.000 0.000 0.215 270 A C 2.011 179.770 177.584 0.292 0.000 1.186 270 A CA 1.334 53.520 52.037 0.248 0.000 0.616 270 A CB -1.278 17.827 19.000 0.176 0.000 0.823 270 A HN 0.389 nan 8.150 nan 0.000 0.442 271 F N 0.954 120.992 119.950 0.147 0.000 2.043 271 F HA -0.198 4.329 4.527 -0.000 0.000 0.297 271 F C 2.223 178.130 175.800 0.178 0.000 1.121 271 F CA 2.017 60.098 58.000 0.134 0.000 1.199 271 F CB -0.858 38.209 39.000 0.111 0.000 0.968 271 F HN 0.018 nan 8.300 nan 0.000 0.478 272 V N 0.541 120.467 119.914 0.019 0.000 2.527 272 V HA -0.338 3.782 4.120 -0.000 0.000 0.255 272 V C 2.369 178.566 176.094 0.171 0.000 1.081 272 V CA 2.478 64.746 62.300 -0.054 0.000 1.092 272 V CB -1.263 30.657 31.823 0.161 0.000 0.673 272 V HN 0.713 nan 8.190 nan 0.000 0.470 273 T N -3.508 111.199 114.554 0.255 0.000 3.169 273 T HA 0.017 4.367 4.350 -0.000 0.000 0.250 273 T C 0.950 175.678 174.700 0.047 0.000 1.111 273 T CA 0.640 62.889 62.100 0.247 0.000 1.010 273 T CB -0.355 68.731 68.868 0.364 0.000 0.984 273 T HN 0.505 nan 8.240 nan 0.000 0.537 274 D N 2.178 122.564 120.400 -0.025 0.000 2.945 274 D HA -0.236 4.404 4.640 -0.000 0.000 0.225 274 D C -0.018 176.287 176.300 0.008 0.000 1.158 274 D CA 1.043 55.014 54.000 -0.048 0.000 0.805 274 D CB -2.148 38.613 40.800 -0.064 0.000 1.098 274 D HN 0.644 nan 8.370 nan 0.000 0.426 275 N N -2.095 116.644 118.700 0.064 0.000 2.747 275 N HA -0.211 4.529 4.740 -0.000 0.000 0.249 275 N C 0.690 176.177 175.510 -0.039 0.000 1.107 275 N CA 1.255 54.349 53.050 0.073 0.000 0.707 275 N CB -1.778 36.775 38.487 0.109 0.000 1.054 275 N HN 0.465 nan 8.380 nan 0.000 0.555 276 T N -1.280 113.174 114.554 -0.166 0.000 2.881 276 T HA -0.134 4.216 4.350 -0.000 0.000 0.270 276 T C 0.537 174.841 174.700 -0.659 0.000 1.068 276 T CA 1.375 63.199 62.100 -0.460 0.000 1.131 276 T CB -0.097 68.335 68.868 -0.726 0.000 0.871 276 T HN 0.399 nan 8.240 nan 0.000 0.479 277 Y N 1.001 121.322 120.300 0.036 0.000 2.485 277 Y HA 0.467 5.017 4.550 -0.000 0.000 0.345 277 Y C 0.708 176.636 175.900 0.048 0.000 0.998 277 Y CA -1.691 56.431 58.100 0.037 0.000 1.059 277 Y CB 1.073 39.550 38.460 0.027 0.000 1.234 277 Y HN -0.114 nan 8.280 nan 0.000 0.461 278 T N -1.590 113.085 114.554 0.202 0.000 2.849 278 T HA 0.209 4.559 4.350 -0.000 0.000 0.284 278 T C 0.867 175.643 174.700 0.126 0.000 1.004 278 T CA -0.981 61.209 62.100 0.149 0.000 1.021 278 T CB 1.059 70.019 68.868 0.154 0.000 1.013 278 T HN 0.750 nan 8.240 nan 0.000 0.527 279 K N 0.358 120.815 120.400 0.095 0.000 2.209 279 K HA -0.210 4.110 4.320 -0.000 0.000 0.204 279 K C 1.942 178.580 176.600 0.062 0.000 1.048 279 K CA 1.668 57.983 56.287 0.045 0.000 0.940 279 K CB -0.681 31.837 32.500 0.029 0.000 0.729 279 K HN 0.848 nan 8.250 nan 0.000 0.451 280 H N 1.750 120.838 119.070 0.030 0.000 2.387 280 H HA -0.052 4.504 4.556 -0.000 0.000 0.299 280 H C 2.002 177.347 175.328 0.029 0.000 1.090 280 H CA 1.783 57.850 56.048 0.031 0.000 1.332 280 H CB 0.098 29.880 29.762 0.034 0.000 1.386 280 H HN 0.266 nan 8.280 nan 0.000 0.516 281 Q N -0.332 119.432 119.800 -0.060 0.000 2.172 281 Q HA -0.047 4.293 4.340 -0.000 0.000 0.200 281 Q C 2.308 178.222 176.000 -0.144 0.000 0.964 281 Q CA 1.392 57.132 55.803 -0.104 0.000 0.855 281 Q CB 0.178 28.967 28.738 0.086 0.000 0.918 281 Q HN 0.586 nan 8.270 nan 0.000 0.444 282 I N -0.021 120.481 120.570 -0.114 0.000 2.439 282 I HA -0.229 3.941 4.170 -0.000 0.000 0.251 282 I C 2.252 178.297 176.117 -0.119 0.000 1.139 282 I CA 0.876 62.087 61.300 -0.148 0.000 1.438 282 I CB -0.161 37.724 38.000 -0.192 0.000 1.085 282 I HN 0.132 nan 8.210 nan 0.000 0.427 283 R N 0.233 120.668 120.500 -0.109 0.000 2.062 283 R HA -0.166 4.174 4.340 -0.000 0.000 0.229 283 R C 2.325 178.557 176.300 -0.113 0.000 1.128 283 R CA 1.116 57.180 56.100 -0.060 0.000 0.960 283 R CB -0.290 29.995 30.300 -0.026 0.000 0.855 283 R HN 0.207 nan 8.270 nan 0.000 0.432 284 Q N 0.742 120.406 119.800 -0.227 0.000 2.014 284 Q HA -0.217 4.123 4.340 -0.000 0.000 0.207 284 Q C 1.966 177.882 176.000 -0.140 0.000 0.993 284 Q CA 2.031 57.712 55.803 -0.203 0.000 0.850 284 Q CB -0.247 28.315 28.738 -0.293 0.000 0.916 284 Q HN 0.099 nan 8.270 nan 0.000 0.417 285 M N 0.267 119.772 119.600 -0.159 0.000 2.279 285 M HA -0.119 4.361 4.480 -0.000 0.000 0.264 285 M C 1.697 177.866 176.300 -0.220 0.000 1.062 285 M CA 1.742 56.932 55.300 -0.184 0.000 1.099 285 M CB -0.323 32.150 32.600 -0.211 0.000 1.394 285 M HN 0.373 nan 8.290 nan 0.000 0.426 286 E N -0.433 119.673 120.200 -0.157 0.000 2.031 286 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 286 E C 1.830 178.323 176.600 -0.179 0.000 0.994 286 E CA 1.582 57.894 56.400 -0.147 0.000 0.800 286 E CB -0.042 29.639 29.700 -0.032 0.000 0.752 286 E HN 0.395 nan 8.360 nan 0.000 0.447 287 M N 1.092 120.620 119.600 -0.120 0.000 2.108 287 M HA -0.161 4.319 4.480 -0.000 0.000 0.261 287 M C 2.227 178.448 176.300 -0.131 0.000 1.066 287 M CA 1.472 56.710 55.300 -0.103 0.000 1.107 287 M CB -0.960 31.621 32.600 -0.031 0.000 1.356 287 M HN 0.089 nan 8.290 nan 0.000 0.406 288 K N 0.283 120.611 120.400 -0.120 0.000 2.044 288 K HA -0.160 4.160 4.320 -0.000 0.000 0.210 288 K C 1.931 178.469 176.600 -0.104 0.000 1.049 288 K CA 1.440 57.682 56.287 -0.074 0.000 0.927 288 K CB -0.137 32.337 32.500 -0.043 0.000 0.713 288 K HN 0.262 nan 8.250 nan 0.000 0.443 289 I N 0.609 120.988 120.570 -0.318 0.000 2.286 289 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 289 I C 2.131 178.080 176.117 -0.280 0.000 1.104 289 I CA 0.408 61.463 61.300 -0.408 0.000 1.397 289 I CB -0.126 37.492 38.000 -0.637 0.000 1.072 289 I HN 0.140 nan 8.210 nan 0.000 0.417 290 L N 0.732 121.715 121.223 -0.401 0.000 1.970 290 L HA -0.222 4.118 4.340 -0.000 0.000 0.212 290 L C 2.618 178.964 176.870 -0.873 0.000 1.071 290 L CA 1.844 56.257 54.840 -0.711 0.000 0.751 290 L CB -0.977 40.591 42.059 -0.817 0.000 0.889 290 L HN 0.130 nan 8.230 nan 0.000 0.432 291 R N -1.087 119.075 120.500 -0.563 0.000 2.113 291 R HA -0.234 4.106 4.340 -0.000 0.000 0.244 291 R C 2.112 178.368 176.300 -0.074 0.000 1.142 291 R CA 1.652 57.643 56.100 -0.181 0.000 0.953 291 R CB -0.685 29.604 30.300 -0.018 0.000 0.860 291 R HN 0.455 nan 8.270 nan 0.000 0.438 292 A N 0.627 123.427 122.820 -0.032 0.000 2.024 292 A HA -0.112 4.208 4.320 -0.000 0.000 0.220 292 A C 1.894 179.493 177.584 0.025 0.000 1.164 292 A CA 1.258 53.330 52.037 0.059 0.000 0.643 292 A CB -0.226 18.929 19.000 0.258 0.000 0.806 292 A HN 0.240 nan 8.150 nan 0.000 0.451 293 L N -1.935 119.267 121.223 -0.035 0.000 2.693 293 L HA 0.193 4.533 4.340 -0.000 0.000 0.235 293 L C -0.165 176.702 176.870 -0.005 0.000 1.127 293 L CA -0.012 54.812 54.840 -0.027 0.000 0.914 293 L CB -0.453 41.578 42.059 -0.047 0.000 1.193 293 L HN 0.447 nan 8.230 nan 0.000 0.502 294 N N 0.040 118.747 118.700 0.011 0.000 2.738 294 N HA -0.267 4.473 4.740 -0.000 0.000 0.249 294 N C -0.247 175.465 175.510 0.337 0.000 1.047 294 N CA 0.338 53.520 53.050 0.221 0.000 0.707 294 N CB -1.502 37.088 38.487 0.172 0.000 0.937 294 N HN 0.227 nan 8.380 nan 0.000 0.545 295 F N -3.541 116.406 119.950 -0.005 0.000 3.093 295 F HA -0.231 4.296 4.527 -0.000 0.000 0.283 295 F C 1.394 177.187 175.800 -0.011 0.000 0.848 295 F CA 0.903 58.897 58.000 -0.010 0.000 1.059 295 F CB -1.714 37.285 39.000 -0.000 0.000 1.191 295 F HN 0.350 nan 8.300 nan 0.000 0.514 296 G N 0.757 109.615 108.800 0.096 0.000 2.475 296 G HA2 0.560 4.520 3.960 -0.000 0.000 0.322 296 G HA3 0.560 4.520 3.960 -0.000 0.000 0.322 296 G C 0.399 175.280 174.900 -0.032 0.000 1.044 296 G CA -0.476 44.654 45.100 0.049 0.000 1.047 296 G HN 0.361 nan 8.290 nan 0.000 0.436 297 L N 2.644 123.820 121.223 -0.079 0.000 2.906 297 L HA 0.251 4.591 4.340 -0.000 0.000 0.255 297 L C 2.110 178.794 176.870 -0.310 0.000 1.166 297 L CA 0.039 54.733 54.840 -0.243 0.000 0.977 297 L CB 1.044 42.856 42.059 -0.412 0.000 1.313 297 L HN 0.597 nan 8.230 nan 0.000 0.549 298 G N 0.137 108.860 108.800 -0.128 0.000 2.880 298 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.209 298 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.209 298 G C 0.880 175.754 174.900 -0.043 0.000 1.157 298 G CA -0.396 44.673 45.100 -0.053 0.000 0.779 298 G HN 0.230 nan 8.290 nan 0.000 0.539 299 R N 1.882 122.353 120.500 -0.049 0.000 2.504 299 R HA 0.001 4.341 4.340 -0.000 0.000 0.302 299 R C -1.836 174.493 176.300 0.049 0.000 0.893 299 R CA -0.708 55.385 56.100 -0.012 0.000 1.138 299 R CB 0.089 30.384 30.300 -0.008 0.000 0.880 299 R HN 0.070 nan 8.270 nan 0.000 0.415 300 P HA -0.053 nan 4.420 nan 0.000 0.270 300 P C -0.934 176.540 177.300 0.290 0.000 1.227 300 P CA -0.134 63.101 63.100 0.226 0.000 0.788 300 P CB 0.501 32.374 31.700 0.288 0.000 0.926 301 L N 2.515 123.934 121.223 0.327 0.000 2.346 301 L HA 0.384 4.724 4.340 -0.000 0.000 0.274 301 L C -1.482 175.294 176.870 -0.156 0.000 1.007 301 L CA -2.484 52.311 54.840 -0.075 0.000 0.818 301 L CB 0.813 42.669 42.059 -0.339 0.000 1.284 301 L HN 0.182 nan 8.230 nan 0.000 0.424 302 P HA -0.177 nan 4.420 nan 0.000 0.217 302 P C 1.922 179.103 177.300 -0.198 0.000 1.151 302 P CA 1.324 64.312 63.100 -0.186 0.000 0.849 302 P CB 0.352 31.771 31.700 -0.469 0.000 0.787 303 L N -1.261 119.681 121.223 -0.470 0.000 1.963 303 L HA -0.298 4.042 4.340 -0.000 0.000 0.220 303 L C 2.721 179.522 176.870 -0.115 0.000 1.076 303 L CA 1.927 56.605 54.840 -0.270 0.000 0.772 303 L CB -1.229 40.648 42.059 -0.302 0.000 0.892 303 L HN 0.195 nan 8.230 nan 0.000 0.435 304 H N -0.968 118.081 119.070 -0.036 0.000 2.357 304 H HA -0.224 4.332 4.556 -0.000 0.000 0.296 304 H C 2.187 177.513 175.328 -0.004 0.000 1.108 304 H CA 2.006 57.999 56.048 -0.092 0.000 1.273 304 H CB -0.924 28.630 29.762 -0.347 0.000 1.367 304 H HN 0.376 nan 8.280 nan 0.000 0.498 305 F N -0.010 120.109 119.950 0.282 0.000 2.293 305 F HA -0.063 4.465 4.527 0.000 0.000 0.297 305 F C 2.511 178.373 175.800 0.103 0.000 1.089 305 F CA 0.113 58.260 58.000 0.245 0.000 1.377 305 F CB -0.186 38.928 39.000 0.191 0.000 1.051 305 F HN 0.029 nan 8.300 nan 0.000 0.511 306 L N 0.383 121.745 121.223 0.231 0.000 2.056 306 L HA -0.110 4.230 4.340 -0.000 0.000 0.207 306 L C 2.494 179.472 176.870 0.180 0.000 1.078 306 L CA 1.584 56.531 54.840 0.179 0.000 0.749 306 L CB -0.552 41.605 42.059 0.163 0.000 0.901 306 L HN -0.088 nan 8.230 nan 0.000 0.433 307 R N -0.271 120.340 120.500 0.186 0.000 2.096 307 R HA -0.237 4.103 4.340 -0.000 0.000 0.240 307 R C 2.365 178.668 176.300 0.005 0.000 1.139 307 R CA 1.942 58.124 56.100 0.137 0.000 0.952 307 R CB -0.846 29.541 30.300 0.145 0.000 0.854 307 R HN 0.393 nan 8.270 nan 0.000 0.436 308 R N 0.830 121.307 120.500 -0.039 0.000 2.080 308 R HA -0.113 4.227 4.340 -0.000 0.000 0.236 308 R C 2.252 178.401 176.300 -0.252 0.000 1.137 308 R CA 1.891 57.854 56.100 -0.229 0.000 0.943 308 R CB -0.586 29.383 30.300 -0.551 0.000 0.846 308 R HN 0.221 nan 8.270 nan 0.000 0.431 309 A N -0.143 122.515 122.820 -0.270 0.000 1.927 309 A HA -0.213 4.107 4.320 -0.000 0.000 0.220 309 A C 2.308 179.527 177.584 -0.609 0.000 1.185 309 A CA 2.264 53.963 52.037 -0.563 0.000 0.639 309 A CB -0.892 17.584 19.000 -0.873 0.000 0.820 309 A HN 0.494 nan 8.150 nan 0.000 0.451 310 S N -0.960 114.555 115.700 -0.308 0.000 2.406 310 S HA -0.052 4.418 4.470 -0.000 0.000 0.228 310 S C 1.973 176.528 174.600 -0.076 0.000 1.020 310 S CA 0.891 59.084 58.200 -0.012 0.000 0.965 310 S CB -0.149 63.116 63.200 0.108 0.000 0.798 310 S HN 0.427 nan 8.310 nan 0.000 0.488 311 K N 1.417 121.735 120.400 -0.137 0.000 2.281 311 K HA -0.021 4.299 4.320 -0.000 0.000 0.203 311 K C 0.341 176.853 176.600 -0.147 0.000 1.046 311 K CA 0.752 56.960 56.287 -0.132 0.000 0.938 311 K CB -0.312 32.107 32.500 -0.135 0.000 0.737 311 K HN 0.469 nan 8.250 nan 0.000 0.458 312 I N -0.207 120.254 120.570 -0.183 0.000 2.620 312 I HA 0.309 4.479 4.170 -0.000 0.000 0.280 312 I C 0.005 176.077 176.117 -0.074 0.000 1.143 312 I CA -0.619 60.570 61.300 -0.184 0.000 1.163 312 I CB 1.128 38.938 38.000 -0.316 0.000 1.461 312 I HN 0.047 nan 8.210 nan 0.000 0.530 313 G N 3.167 111.971 108.800 0.006 0.000 2.980 313 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.255 313 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.255 313 G C 0.127 175.002 174.900 -0.041 0.000 1.020 313 G CA -0.337 44.749 45.100 -0.023 0.000 1.230 313 G HN 0.806 nan 8.290 nan 0.000 0.580 314 E N -1.817 118.373 120.200 -0.018 0.000 2.328 314 E HA -0.209 4.141 4.350 -0.000 0.000 0.233 314 E C 0.645 177.267 176.600 0.037 0.000 1.219 314 E CA 1.242 57.650 56.400 0.014 0.000 0.717 314 E CB -1.314 28.402 29.700 0.027 0.000 1.210 314 E HN 1.990 nan 8.360 nan 0.000 0.381 315 V N 1.630 121.554 119.914 0.017 0.000 2.421 315 V HA 0.253 4.373 4.120 -0.000 0.000 0.271 315 V C -0.209 175.907 176.094 0.037 0.000 1.031 315 V CA 0.554 62.867 62.300 0.022 0.000 1.032 315 V CB 0.901 32.718 31.823 -0.011 0.000 1.009 315 V HN 0.386 nan 8.190 nan 0.000 0.477 316 D N 5.230 125.670 120.400 0.066 0.000 2.469 316 D HA 0.273 4.913 4.640 -0.000 0.000 0.251 316 D C 0.587 176.948 176.300 0.101 0.000 1.173 316 D CA -0.380 53.659 54.000 0.065 0.000 0.882 316 D CB 2.013 42.842 40.800 0.048 0.000 1.129 316 D HN 0.269 nan 8.370 nan 0.000 0.549 317 V N 3.741 123.711 119.914 0.092 0.000 2.594 317 V HA -0.136 3.984 4.120 -0.000 0.000 0.253 317 V C 2.188 178.367 176.094 0.142 0.000 1.069 317 V CA 1.636 64.015 62.300 0.132 0.000 1.082 317 V CB -0.387 31.495 31.823 0.098 0.000 0.680 317 V HN 0.671 nan 8.190 nan 0.000 0.469 318 E N 0.510 120.766 120.200 0.094 0.000 2.028 318 E HA -0.295 4.055 4.350 -0.000 0.000 0.190 318 E C 2.279 178.922 176.600 0.073 0.000 0.984 318 E CA 1.595 58.039 56.400 0.074 0.000 0.800 318 E CB 0.014 29.739 29.700 0.043 0.000 0.758 318 E HN 0.775 nan 8.360 nan 0.000 0.448 319 Q N -0.673 119.160 119.800 0.056 0.000 2.245 319 Q HA -0.186 4.154 4.340 -0.000 0.000 0.201 319 Q C 1.896 177.925 176.000 0.047 0.000 0.955 319 Q CA 1.631 57.433 55.803 -0.002 0.000 0.870 319 Q CB -0.322 28.363 28.738 -0.088 0.000 0.945 319 Q HN 0.325 nan 8.270 nan 0.000 0.461 320 H N 0.195 119.304 119.070 0.064 0.000 2.387 320 H HA -0.036 4.520 4.556 -0.000 0.000 0.299 320 H C 1.454 176.871 175.328 0.149 0.000 1.090 320 H CA 2.348 58.487 56.048 0.152 0.000 1.332 320 H CB -0.192 29.674 29.762 0.173 0.000 1.386 320 H HN 0.359 nan 8.280 nan 0.000 0.516 321 T N 0.776 115.383 114.554 0.089 0.000 2.821 321 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 321 T C 2.016 176.745 174.700 0.049 0.000 1.046 321 T CA 1.117 63.265 62.100 0.081 0.000 1.139 321 T CB -0.374 68.591 68.868 0.162 0.000 0.871 321 T HN 0.191 nan 8.240 nan 0.000 0.454 322 L N 1.445 122.690 121.223 0.036 0.000 2.046 322 L HA 0.100 4.440 4.340 -0.000 0.000 0.208 322 L C 2.602 179.478 176.870 0.009 0.000 1.077 322 L CA 1.724 56.584 54.840 0.033 0.000 0.747 322 L CB -1.022 41.047 42.059 0.016 0.000 0.896 322 L HN 0.220 nan 8.230 nan 0.000 0.432 323 A N -0.700 122.112 122.820 -0.013 0.000 1.858 323 A HA -0.272 4.048 4.320 -0.000 0.000 0.216 323 A C 2.433 179.999 177.584 -0.029 0.000 1.190 323 A CA 1.975 54.016 52.037 0.006 0.000 0.617 323 A CB -0.690 18.385 19.000 0.126 0.000 0.827 323 A HN 0.445 nan 8.150 nan 0.000 0.443 324 K N -1.828 118.528 120.400 -0.073 0.000 2.127 324 K HA -0.251 4.069 4.320 -0.000 0.000 0.208 324 K C 1.909 178.442 176.600 -0.112 0.000 1.047 324 K CA 2.149 58.412 56.287 -0.040 0.000 0.927 324 K CB -0.351 32.145 32.500 -0.006 0.000 0.716 324 K HN 0.661 nan 8.250 nan 0.000 0.450 325 Y N 0.999 121.029 120.300 -0.450 0.000 2.176 325 Y HA -0.090 4.460 4.550 0.000 0.000 0.291 325 Y C 1.763 177.424 175.900 -0.398 0.000 1.122 325 Y CA 1.132 58.718 58.100 -0.857 0.000 1.128 325 Y CB -0.431 37.481 38.460 -0.914 0.000 1.005 325 Y HN -0.066 nan 8.280 nan 0.000 0.509 326 L N -0.132 120.821 121.223 -0.451 0.000 2.043 326 L HA -0.295 4.045 4.340 -0.000 0.000 0.212 326 L C 2.756 179.471 176.870 -0.259 0.000 1.075 326 L CA 2.081 56.674 54.840 -0.411 0.000 0.752 326 L CB -0.611 41.332 42.059 -0.194 0.000 0.891 326 L HN 0.343 nan 8.230 nan 0.000 0.432 327 M N -0.421 119.100 119.600 -0.132 0.000 2.117 327 M HA -0.256 4.224 4.480 -0.000 0.000 0.262 327 M C 2.222 178.572 176.300 0.084 0.000 1.065 327 M CA 1.755 57.051 55.300 -0.007 0.000 1.114 327 M CB -0.032 32.596 32.600 0.048 0.000 1.361 327 M HN 0.183 nan 8.290 nan 0.000 0.408 328 E N -0.021 120.192 120.200 0.022 0.000 2.204 328 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 328 E C 1.853 178.410 176.600 -0.071 0.000 0.989 328 E CA 0.766 57.174 56.400 0.013 0.000 0.824 328 E CB -0.041 29.673 29.700 0.022 0.000 0.756 328 E HN 0.542 nan 8.360 nan 0.000 0.477 329 L N 0.373 121.488 121.223 -0.181 0.000 2.093 329 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 329 L C 2.797 179.633 176.870 -0.057 0.000 1.085 329 L CA 1.622 56.370 54.840 -0.153 0.000 0.755 329 L CB -0.793 41.102 42.059 -0.273 0.000 0.904 329 L HN 0.354 nan 8.230 nan 0.000 0.435 330 T N -2.743 111.789 114.554 -0.035 0.000 2.849 330 T HA -0.252 4.098 4.350 -0.000 0.000 0.270 330 T C 1.784 176.514 174.700 0.050 0.000 1.066 330 T CA 1.105 63.213 62.100 0.014 0.000 1.130 330 T CB -0.320 68.559 68.868 0.017 0.000 0.864 330 T HN 0.219 nan 8.240 nan 0.000 0.481 331 M N 0.249 119.886 119.600 0.061 0.000 2.144 331 M HA -0.032 4.448 4.480 -0.000 0.000 0.260 331 M C 1.853 178.178 176.300 0.041 0.000 1.067 331 M CA 1.572 56.909 55.300 0.061 0.000 1.095 331 M CB -0.603 31.995 32.600 -0.003 0.000 1.365 331 M HN 0.282 nan 8.290 nan 0.000 0.406 332 L N -0.625 120.609 121.223 0.019 0.000 2.492 332 L HA 0.000 4.340 4.340 -0.000 0.000 0.223 332 L C 0.755 177.649 176.870 0.040 0.000 1.132 332 L CA 0.673 55.516 54.840 0.005 0.000 0.850 332 L CB -0.362 41.686 42.059 -0.019 0.000 0.966 332 L HN 0.067 nan 8.230 nan 0.000 0.454 333 D N -1.443 118.994 120.400 0.061 0.000 2.396 333 D HA -0.041 4.599 4.640 -0.000 0.000 0.225 333 D C 0.863 177.221 176.300 0.097 0.000 1.121 333 D CA -0.341 53.710 54.000 0.085 0.000 0.853 333 D CB 0.805 41.648 40.800 0.071 0.000 1.043 333 D HN 0.080 nan 8.370 nan 0.000 0.500 334 Y N 3.992 124.281 120.300 -0.018 0.000 2.165 334 Y HA -0.215 4.335 4.550 -0.000 0.000 0.286 334 Y C 1.342 177.205 175.900 -0.060 0.000 1.155 334 Y CA 1.675 59.740 58.100 -0.058 0.000 1.164 334 Y CB 0.112 38.522 38.460 -0.083 0.000 0.978 334 Y HN 0.411 nan 8.280 nan 0.000 0.513 335 D N 0.343 120.670 120.400 -0.121 0.000 2.411 335 D HA -0.144 4.496 4.640 -0.000 0.000 0.226 335 D C 1.441 177.551 176.300 -0.317 0.000 0.988 335 D CA 1.509 55.363 54.000 -0.244 0.000 0.938 335 D CB -0.347 40.397 40.800 -0.092 0.000 0.883 335 D HN 0.653 nan 8.370 nan 0.000 0.525 336 M N -2.231 117.237 119.600 -0.220 0.000 2.504 336 M HA 0.128 4.608 4.480 -0.000 0.000 0.370 336 M C 1.333 177.501 176.300 -0.220 0.000 1.110 336 M CA -0.034 55.136 55.300 -0.216 0.000 0.938 336 M CB 0.427 33.090 32.600 0.105 0.000 1.460 336 M HN -0.180 nan 8.290 nan 0.000 0.535 337 V N -0.837 118.980 119.914 -0.161 0.000 2.594 337 V HA -0.236 3.884 4.120 -0.000 0.000 0.253 337 V C 2.092 178.134 176.094 -0.087 0.000 1.069 337 V CA 2.407 64.688 62.300 -0.033 0.000 1.082 337 V CB -2.087 29.813 31.823 0.128 0.000 0.680 337 V HN 0.828 nan 8.190 nan 0.000 0.469 338 H N -1.635 117.271 119.070 -0.273 0.000 2.551 338 H HA 0.321 4.877 4.556 0.000 0.000 0.266 338 H C 0.584 175.733 175.328 -0.299 0.000 0.977 338 H CA -0.423 55.450 56.048 -0.292 0.000 1.163 338 H CB -0.763 28.766 29.762 -0.388 0.000 1.381 338 H HN 0.426 nan 8.280 nan 0.000 0.581 339 F N 3.076 122.680 119.950 -0.577 0.000 2.456 339 F HA 0.235 4.762 4.527 -0.000 0.000 0.358 339 F C -1.734 173.952 175.800 -0.190 0.000 1.095 339 F CA -2.777 54.993 58.000 -0.383 0.000 1.216 339 F CB 0.540 39.296 39.000 -0.407 0.000 1.125 339 F HN 0.103 nan 8.300 nan 0.000 0.549 340 P HA 0.048 nan 4.420 nan 0.000 0.268 340 P C -2.165 175.111 177.300 -0.039 0.000 1.205 340 P CA -1.301 61.804 63.100 0.009 0.000 0.771 340 P CB 0.340 32.047 31.700 0.012 0.000 0.858 341 P HA -0.267 nan 4.420 nan 0.000 0.217 341 P C 1.672 178.885 177.300 -0.145 0.000 1.158 341 P CA 2.262 65.349 63.100 -0.023 0.000 0.887 341 P CB -0.463 31.318 31.700 0.135 0.000 0.792 342 S N -1.080 114.340 115.700 -0.467 0.000 2.399 342 S HA -0.228 4.242 4.470 -0.000 0.000 0.231 342 S C 2.166 176.612 174.600 -0.258 0.000 1.022 342 S CA 1.117 58.934 58.200 -0.639 0.000 0.983 342 S CB -1.200 61.406 63.200 -0.990 0.000 0.803 342 S HN 0.206 nan 8.310 nan 0.000 0.480 343 Q N -0.006 119.607 119.800 -0.312 0.000 2.187 343 Q HA 0.047 4.387 4.340 -0.000 0.000 0.199 343 Q C 1.978 177.716 176.000 -0.435 0.000 0.957 343 Q CA 0.794 56.243 55.803 -0.591 0.000 0.857 343 Q CB -0.068 28.380 28.738 -0.482 0.000 0.929 343 Q HN 0.506 nan 8.270 nan 0.000 0.453 344 I N 0.612 121.022 120.570 -0.267 0.000 2.226 344 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 344 I C 2.283 178.314 176.117 -0.143 0.000 1.100 344 I CA 1.407 62.584 61.300 -0.205 0.000 1.374 344 I CB -1.348 36.591 38.000 -0.102 0.000 1.057 344 I HN 0.195 nan 8.210 nan 0.000 0.413 345 A N 0.770 123.541 122.820 -0.082 0.000 1.854 345 A HA -0.009 4.311 4.320 -0.000 0.000 0.214 345 A C 2.606 180.236 177.584 0.076 0.000 1.192 345 A CA 1.668 53.723 52.037 0.030 0.000 0.611 345 A CB -0.915 18.162 19.000 0.128 0.000 0.832 345 A HN 0.375 nan 8.150 nan 0.000 0.442 346 A N -0.270 122.571 122.820 0.035 0.000 1.903 346 A HA -0.015 4.305 4.320 -0.000 0.000 0.219 346 A C 2.440 180.008 177.584 -0.026 0.000 1.191 346 A CA 2.328 54.435 52.037 0.116 0.000 0.638 346 A CB -1.565 17.466 19.000 0.052 0.000 0.823 346 A HN 0.808 nan 8.150 nan 0.000 0.451 347 G N -0.787 107.885 108.800 -0.215 0.000 2.446 347 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.217 347 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.217 347 G C 1.755 176.583 174.900 -0.120 0.000 1.168 347 G CA 1.610 46.554 45.100 -0.260 0.000 0.771 347 G HN 0.921 nan 8.290 nan 0.000 0.551 348 A N -0.172 122.617 122.820 -0.051 0.000 1.969 348 A HA 0.171 4.491 4.320 -0.000 0.000 0.218 348 A C 2.137 179.772 177.584 0.086 0.000 1.169 348 A CA 1.305 53.336 52.037 -0.009 0.000 0.635 348 A CB -0.420 18.573 19.000 -0.012 0.000 0.810 348 A HN 0.408 nan 8.150 nan 0.000 0.445 349 F N -0.973 118.998 119.950 0.035 0.000 2.456 349 F HA -0.077 4.450 4.527 -0.000 0.000 0.298 349 F C 2.288 178.184 175.800 0.160 0.000 1.104 349 F CA 1.227 59.298 58.000 0.120 0.000 1.435 349 F CB -0.091 39.026 39.000 0.194 0.000 1.078 349 F HN 0.342 nan 8.300 nan 0.000 0.546 350 C N -0.187 119.274 119.300 0.269 0.000 2.492 350 C HA 0.028 4.488 4.460 -0.000 0.000 0.279 350 C C 2.566 177.563 174.990 0.011 0.000 1.335 350 C CA 0.636 59.752 59.018 0.162 0.000 1.734 350 C CB -1.404 26.223 27.740 -0.189 0.000 2.027 350 C HN 0.556 nan 8.230 nan 0.000 0.496 351 L N 1.841 123.038 121.223 -0.042 0.000 2.179 351 L HA 0.241 4.581 4.340 -0.000 0.000 0.208 351 L C 2.524 179.361 176.870 -0.055 0.000 1.096 351 L CA 2.175 56.980 54.840 -0.059 0.000 0.779 351 L CB -0.856 41.156 42.059 -0.078 0.000 0.922 351 L HN 0.331 nan 8.230 nan 0.000 0.443 352 A N -0.545 122.230 122.820 -0.075 0.000 1.877 352 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 352 A C 2.128 179.637 177.584 -0.125 0.000 1.186 352 A CA 1.767 53.739 52.037 -0.109 0.000 0.620 352 A CB -0.881 18.018 19.000 -0.168 0.000 0.822 352 A HN 0.386 nan 8.150 nan 0.000 0.443 353 L N 0.014 121.146 121.223 -0.152 0.000 2.021 353 L HA -0.234 4.106 4.340 -0.000 0.000 0.215 353 L C 2.428 179.279 176.870 -0.030 0.000 1.074 353 L CA 2.202 56.988 54.840 -0.089 0.000 0.760 353 L CB -0.644 41.420 42.059 0.009 0.000 0.889 353 L HN 0.395 nan 8.230 nan 0.000 0.433 354 K N -0.895 119.495 120.400 -0.017 0.000 2.007 354 K HA -0.072 4.248 4.320 -0.000 0.000 0.206 354 K C 2.100 178.690 176.600 -0.016 0.000 1.047 354 K CA 1.298 57.580 56.287 -0.009 0.000 0.937 354 K CB -0.244 32.248 32.500 -0.013 0.000 0.718 354 K HN 0.236 nan 8.250 nan 0.000 0.438 355 I N 1.270 121.826 120.570 -0.024 0.000 2.361 355 I HA -0.227 3.943 4.170 -0.000 0.000 0.251 355 I C 1.495 177.603 176.117 -0.015 0.000 1.133 355 I CA 0.957 62.246 61.300 -0.018 0.000 1.413 355 I CB -0.101 37.890 38.000 -0.016 0.000 1.073 355 I HN 0.077 nan 8.210 nan 0.000 0.424 356 L N -0.803 120.405 121.223 -0.024 0.000 2.902 356 L HA 0.221 4.561 4.340 -0.000 0.000 0.229 356 L C 1.460 178.321 176.870 -0.016 0.000 1.324 356 L CA -0.917 53.911 54.840 -0.020 0.000 1.230 356 L CB -0.194 41.847 42.059 -0.030 0.000 2.134 356 L HN -0.025 nan 8.230 nan 0.000 0.567 357 D N 0.263 120.655 120.400 -0.013 0.000 2.708 357 D HA -0.295 4.345 4.640 -0.000 0.000 0.217 357 D C 1.051 177.350 176.300 -0.002 0.000 1.094 357 D CA 2.486 56.483 54.000 -0.006 0.000 0.941 357 D CB -0.151 40.646 40.800 -0.004 0.000 1.220 357 D HN 0.589 nan 8.370 nan 0.000 0.495 358 N N -1.630 117.069 118.700 -0.001 0.000 1.921 358 N HA 0.289 5.029 4.740 -0.000 0.000 0.237 358 N C 0.027 175.541 175.510 0.007 0.000 1.352 358 N CA 0.624 53.669 53.050 -0.008 0.000 0.805 358 N CB 1.852 40.316 38.487 -0.037 0.000 1.159 358 N HN 0.380 nan 8.380 nan 0.000 0.473 359 G N 0.597 109.410 108.800 0.022 0.000 2.347 359 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.341 359 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.341 359 G C -1.809 173.136 174.900 0.074 0.000 1.287 359 G CA -0.847 44.278 45.100 0.041 0.000 0.984 359 G HN 0.117 nan 8.290 nan 0.000 0.526 360 E N -0.287 119.964 120.200 0.085 0.000 2.319 360 E HA 0.401 4.751 4.350 -0.000 0.000 0.268 360 E C 0.157 176.871 176.600 0.190 0.000 1.050 360 E CA -0.907 55.571 56.400 0.130 0.000 0.878 360 E CB 0.596 30.356 29.700 0.100 0.000 1.066 360 E HN 0.576 nan 8.360 nan 0.000 0.406 361 W N 7.150 128.488 121.300 0.064 0.000 2.229 361 W HA 0.019 4.679 4.660 -0.000 0.000 0.475 361 W C -0.515 176.057 176.519 0.088 0.000 0.936 361 W CA -0.163 57.237 57.345 0.092 0.000 1.783 361 W CB -0.482 29.026 29.460 0.081 0.000 1.760 361 W HN 0.520 nan 8.180 nan 0.000 0.318 362 T N 2.883 117.342 114.554 -0.159 0.000 2.855 362 T HA 0.038 4.388 4.350 -0.000 0.000 0.314 362 T C -1.595 172.995 174.700 -0.183 0.000 1.077 362 T CA -0.909 61.118 62.100 -0.121 0.000 1.095 362 T CB 0.858 69.671 68.868 -0.090 0.000 0.987 362 T HN 0.178 nan 8.240 nan 0.000 0.546 363 P HA -0.128 nan 4.420 nan 0.000 0.216 363 P C 1.944 179.246 177.300 0.003 0.000 1.150 363 P CA 1.599 64.695 63.100 -0.007 0.000 0.837 363 P CB -0.311 31.404 31.700 0.025 0.000 0.786 364 T N -3.289 111.259 114.554 -0.011 0.000 2.867 364 T HA -0.061 4.289 4.350 -0.000 0.000 0.268 364 T C 1.851 176.595 174.700 0.073 0.000 1.057 364 T CA 0.824 62.973 62.100 0.081 0.000 1.136 364 T CB -1.183 67.719 68.868 0.056 0.000 0.874 364 T HN 0.016 nan 8.240 nan 0.000 0.466 365 L N 1.363 122.464 121.223 -0.203 0.000 2.056 365 L HA -0.075 4.265 4.340 -0.000 0.000 0.207 365 L C 3.189 179.814 176.870 -0.409 0.000 1.078 365 L CA 1.731 56.296 54.840 -0.458 0.000 0.749 365 L CB -0.580 40.910 42.059 -0.948 0.000 0.901 365 L HN 0.528 nan 8.230 nan 0.000 0.433 366 Q N -1.431 118.175 119.800 -0.323 0.000 2.369 366 Q HA -0.230 4.110 4.340 -0.000 0.000 0.206 366 Q C 1.780 177.813 176.000 0.055 0.000 0.963 366 Q CA 1.309 57.148 55.803 0.060 0.000 0.894 366 Q CB -0.359 28.528 28.738 0.249 0.000 0.965 366 Q HN 0.540 nan 8.270 nan 0.000 0.475 367 H N -0.296 118.753 119.070 -0.036 0.000 2.307 367 H HA -0.071 4.485 4.556 -0.000 0.000 0.303 367 H C 0.954 176.193 175.328 -0.149 0.000 1.073 367 H CA 1.869 57.858 56.048 -0.099 0.000 1.338 367 H CB 0.074 29.746 29.762 -0.150 0.000 1.389 367 H HN 0.260 nan 8.280 nan 0.000 0.503 368 Y N -0.428 119.925 120.300 0.089 0.000 2.395 368 Y HA 0.010 4.560 4.550 0.000 0.000 0.293 368 Y C 1.808 177.705 175.900 -0.005 0.000 1.123 368 Y CA 0.689 58.809 58.100 0.033 0.000 1.227 368 Y CB 0.358 38.795 38.460 -0.038 0.000 1.012 368 Y HN 0.202 nan 8.280 nan 0.000 0.552 369 L N -1.684 119.622 121.223 0.138 0.000 2.638 369 L HA 0.132 4.472 4.340 -0.000 0.000 0.232 369 L C 0.457 177.347 176.870 0.034 0.000 1.099 369 L CA 0.126 55.061 54.840 0.158 0.000 0.883 369 L CB -0.123 42.105 42.059 0.283 0.000 1.136 369 L HN -0.104 nan 8.230 nan 0.000 0.492 370 S N 0.140 115.818 115.700 -0.036 0.000 3.608 370 S HA -0.205 4.265 4.470 -0.000 0.000 0.382 370 S C -0.613 173.787 174.600 -0.334 0.000 0.945 370 S CA 0.709 58.792 58.200 -0.194 0.000 1.256 370 S CB -1.682 61.344 63.200 -0.289 0.000 0.913 370 S HN 0.444 nan 8.310 nan 0.000 0.518 371 Y N -1.172 119.259 120.300 0.219 0.000 2.513 371 Y HA 0.410 4.960 4.550 -0.000 0.000 0.340 371 Y C 0.482 176.568 175.900 0.311 0.000 1.055 371 Y CA -1.170 57.050 58.100 0.201 0.000 1.020 371 Y CB 1.869 40.421 38.460 0.154 0.000 1.301 371 Y HN 0.175 nan 8.280 nan 0.000 0.453 372 T N 1.329 116.060 114.554 0.296 0.000 2.928 372 T HA 0.138 4.488 4.350 -0.000 0.000 0.284 372 T C 0.982 175.576 174.700 -0.177 0.000 1.008 372 T CA -0.845 61.349 62.100 0.157 0.000 1.057 372 T CB 1.511 70.439 68.868 0.101 0.000 1.018 372 T HN 0.682 nan 8.240 nan 0.000 0.493 373 E N 1.104 121.124 120.200 -0.300 0.000 2.086 373 E HA -0.232 4.118 4.350 -0.000 0.000 0.200 373 E C 1.971 178.448 176.600 -0.205 0.000 1.012 373 E CA 1.455 57.637 56.400 -0.363 0.000 0.812 373 E CB 0.056 29.653 29.700 -0.171 0.000 0.743 373 E HN 0.630 nan 8.360 nan 0.000 0.453 374 E N 0.353 120.499 120.200 -0.091 0.000 2.085 374 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 374 E C 2.236 178.798 176.600 -0.063 0.000 0.994 374 E CA 1.530 57.898 56.400 -0.054 0.000 0.801 374 E CB -0.260 29.435 29.700 -0.008 0.000 0.743 374 E HN 0.257 nan 8.360 nan 0.000 0.453 375 S N 1.210 116.876 115.700 -0.057 0.000 2.414 375 S HA 0.005 4.475 4.470 -0.000 0.000 0.227 375 S C 2.164 176.663 174.600 -0.168 0.000 1.022 375 S CA 0.379 58.552 58.200 -0.045 0.000 0.958 375 S CB -0.448 62.792 63.200 0.068 0.000 0.797 375 S HN 0.142 nan 8.310 nan 0.000 0.493 376 L N 0.625 121.678 121.223 -0.283 0.000 2.551 376 L HA 0.110 4.450 4.340 -0.000 0.000 0.228 376 L C 2.230 178.910 176.870 -0.315 0.000 1.153 376 L CA 0.156 54.755 54.840 -0.402 0.000 0.851 376 L CB -0.622 41.103 42.059 -0.556 0.000 0.959 376 L HN 0.258 nan 8.230 nan 0.000 0.451 377 L N 1.315 122.410 121.223 -0.214 0.000 1.955 377 L HA -0.111 4.229 4.340 -0.000 0.000 0.213 377 L C -0.238 176.551 176.870 -0.136 0.000 1.072 377 L CA 2.155 56.903 54.840 -0.154 0.000 0.755 377 L CB -1.294 40.708 42.059 -0.095 0.000 0.888 377 L HN 0.101 nan 8.230 nan 0.000 0.432 378 P HA -0.161 nan 4.420 nan 0.000 0.217 378 P C 1.894 179.135 177.300 -0.099 0.000 1.148 378 P CA 1.676 64.787 63.100 0.019 0.000 0.828 378 P CB -0.135 31.676 31.700 0.184 0.000 0.783 379 V N -0.492 119.153 119.914 -0.448 0.000 2.358 379 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 379 V C 2.779 178.696 176.094 -0.294 0.000 1.047 379 V CA 1.937 63.858 62.300 -0.632 0.000 1.035 379 V CB -1.210 30.140 31.823 -0.788 0.000 0.658 379 V HN 0.019 nan 8.190 nan 0.000 0.452 380 M N -0.696 118.758 119.600 -0.244 0.000 2.159 380 M HA -0.219 4.261 4.480 -0.000 0.000 0.263 380 M C 2.331 178.559 176.300 -0.120 0.000 1.063 380 M CA 1.785 56.982 55.300 -0.171 0.000 1.110 380 M CB -0.344 32.154 32.600 -0.169 0.000 1.374 380 M HN 0.343 nan 8.290 nan 0.000 0.411 381 Q N -1.218 118.514 119.800 -0.114 0.000 2.119 381 Q HA -0.168 4.172 4.340 -0.000 0.000 0.201 381 Q C 1.725 177.628 176.000 -0.162 0.000 0.972 381 Q CA 1.340 57.064 55.803 -0.132 0.000 0.847 381 Q CB -0.156 28.493 28.738 -0.148 0.000 0.903 381 Q HN 0.622 nan 8.270 nan 0.000 0.433 382 H N -0.011 119.020 119.070 -0.065 0.000 2.395 382 H HA -0.034 4.521 4.556 -0.000 0.000 0.299 382 H C 1.897 177.191 175.328 -0.056 0.000 1.070 382 H CA 1.028 57.058 56.048 -0.030 0.000 1.356 382 H CB 0.159 29.938 29.762 0.029 0.000 1.401 382 H HN 0.092 nan 8.280 nan 0.000 0.524 383 L N -0.074 121.150 121.223 0.002 0.000 1.956 383 L HA -0.273 4.067 4.340 -0.000 0.000 0.216 383 L C 2.785 179.622 176.870 -0.055 0.000 1.073 383 L CA 1.189 55.996 54.840 -0.055 0.000 0.762 383 L CB -0.667 41.333 42.059 -0.099 0.000 0.889 383 L HN 0.360 nan 8.230 nan 0.000 0.433 384 A N 0.229 123.013 122.820 -0.061 0.000 1.884 384 A HA -0.352 3.968 4.320 -0.000 0.000 0.219 384 A C 2.359 179.919 177.584 -0.041 0.000 1.197 384 A CA 2.563 54.568 52.037 -0.053 0.000 0.637 384 A CB -0.772 18.191 19.000 -0.061 0.000 0.827 384 A HN 0.463 nan 8.150 nan 0.000 0.450 385 K N -0.361 120.010 120.400 -0.048 0.000 2.113 385 K HA -0.262 4.058 4.320 -0.000 0.000 0.208 385 K C 1.692 178.292 176.600 0.000 0.000 1.047 385 K CA 2.091 58.358 56.287 -0.032 0.000 0.928 385 K CB -0.352 32.115 32.500 -0.054 0.000 0.716 385 K HN 0.600 nan 8.250 nan 0.000 0.446 386 N N -0.245 118.457 118.700 0.003 0.000 2.216 386 N HA -0.093 4.647 4.740 -0.000 0.000 0.183 386 N C 1.657 177.161 175.510 -0.010 0.000 1.017 386 N CA 1.027 54.080 53.050 0.004 0.000 0.861 386 N CB 0.140 38.618 38.487 -0.015 0.000 0.986 386 N HN -0.052 nan 8.380 nan 0.000 0.428 387 V N 0.355 120.254 119.914 -0.026 0.000 2.237 387 V HA -0.221 3.899 4.120 -0.000 0.000 0.245 387 V C 2.202 178.309 176.094 0.022 0.000 1.046 387 V CA 1.379 63.678 62.300 -0.001 0.000 1.007 387 V CB -0.618 31.204 31.823 -0.001 0.000 0.638 387 V HN 0.116 nan 8.190 nan 0.000 0.445 388 V N -0.355 119.565 119.914 0.009 0.000 2.231 388 V HA -0.443 3.677 4.120 -0.000 0.000 0.250 388 V C 2.425 178.531 176.094 0.020 0.000 1.058 388 V CA 2.894 65.201 62.300 0.011 0.000 1.022 388 V CB -0.692 31.131 31.823 0.000 0.000 0.640 388 V HN 0.467 nan 8.190 nan 0.000 0.445 389 M N -0.889 118.723 119.600 0.021 0.000 2.088 389 M HA -0.238 4.242 4.480 -0.000 0.000 0.256 389 M C 2.179 178.500 176.300 0.035 0.000 1.071 389 M CA 2.029 57.346 55.300 0.028 0.000 1.097 389 M CB -0.658 31.966 32.600 0.039 0.000 1.315 389 M HN 0.262 nan 8.290 nan 0.000 0.406 390 V N 0.318 120.260 119.914 0.046 0.000 2.323 390 V HA -0.219 3.901 4.120 -0.000 0.000 0.244 390 V C 1.740 177.870 176.094 0.060 0.000 1.041 390 V CA 1.775 64.114 62.300 0.064 0.000 1.025 390 V CB -0.662 31.215 31.823 0.089 0.000 0.656 390 V HN 0.451 nan 8.190 nan 0.000 0.451 391 N N -0.188 118.546 118.700 0.057 0.000 2.512 391 N HA -0.069 4.671 4.740 -0.000 0.000 0.183 391 N C 1.293 176.821 175.510 0.030 0.000 1.073 391 N CA 0.705 53.783 53.050 0.046 0.000 0.911 391 N CB -0.010 38.505 38.487 0.047 0.000 0.964 391 N HN 0.558 nan 8.380 nan 0.000 0.447 392 Q N -1.090 118.724 119.800 0.024 0.000 2.155 392 Q HA 0.310 4.650 4.340 -0.000 0.000 0.273 392 Q C 0.190 176.198 176.000 0.012 0.000 0.857 392 Q CA -0.290 55.523 55.803 0.016 0.000 1.116 392 Q CB 0.669 29.414 28.738 0.011 0.000 1.209 392 Q HN 0.237 nan 8.270 nan 0.000 0.460 393 G N 0.879 109.688 108.800 0.015 0.000 2.258 393 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.274 393 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.274 393 G C 0.448 175.347 174.900 -0.000 0.000 1.021 393 G CA 0.420 45.524 45.100 0.007 0.000 0.798 393 G HN 0.490 nan 8.290 nan 0.000 0.507 394 L N 0.155 121.380 121.223 0.004 0.000 2.611 394 L HA 0.251 4.591 4.340 -0.000 0.000 0.229 394 L C 0.767 177.632 176.870 -0.008 0.000 1.137 394 L CA 0.799 55.639 54.840 -0.000 0.000 0.901 394 L CB 0.052 42.116 42.059 0.008 0.000 1.098 394 L HN 0.312 nan 8.230 nan 0.000 0.456 395 T N -2.864 111.679 114.554 -0.019 0.000 2.916 395 T HA 0.232 4.582 4.350 -0.000 0.000 0.305 395 T C 0.329 174.962 174.700 -0.113 0.000 1.119 395 T CA -0.788 61.275 62.100 -0.062 0.000 1.008 395 T CB 2.466 71.337 68.868 0.004 0.000 1.129 395 T HN -0.123 nan 8.240 nan 0.000 0.480 396 K N 0.011 120.247 120.400 -0.273 0.000 2.444 396 K HA 0.060 4.380 4.320 -0.000 0.000 0.193 396 K C 0.015 176.490 176.600 -0.208 0.000 1.024 396 K CA 0.177 56.313 56.287 -0.252 0.000 1.077 396 K CB 0.116 32.459 32.500 -0.262 0.000 0.833 396 K HN 0.503 nan 8.250 nan 0.000 0.517 397 H N 0.711 119.806 119.070 0.041 0.000 2.726 397 H HA 0.148 4.704 4.556 -0.000 0.000 0.244 397 H C 0.568 175.929 175.328 0.055 0.000 1.669 397 H CA -0.012 56.067 56.048 0.050 0.000 1.293 397 H CB 0.604 30.396 29.762 0.050 0.000 1.640 397 H HN -0.001 nan 8.280 nan 0.000 0.553 398 M N 0.507 120.196 119.600 0.148 0.000 2.333 398 M HA -0.011 4.469 4.480 -0.000 0.000 0.257 398 M C 2.018 178.386 176.300 0.114 0.000 1.078 398 M CA 0.292 55.660 55.300 0.113 0.000 1.005 398 M CB -0.501 32.144 32.600 0.075 0.000 1.444 398 M HN 0.378 nan 8.290 nan 0.000 0.496 399 T N -1.838 112.784 114.554 0.113 0.000 2.962 399 T HA -0.018 4.332 4.350 -0.000 0.000 0.270 399 T C 1.749 176.507 174.700 0.097 0.000 1.088 399 T CA 1.069 63.221 62.100 0.086 0.000 1.127 399 T CB -0.403 68.504 68.868 0.064 0.000 0.883 399 T HN 0.108 nan 8.240 nan 0.000 0.493 400 V N 1.786 121.780 119.914 0.134 0.000 2.346 400 V HA -0.005 4.115 4.120 -0.000 0.000 0.244 400 V C 2.742 179.051 176.094 0.358 0.000 1.037 400 V CA 1.966 64.394 62.300 0.212 0.000 1.029 400 V CB -0.595 31.327 31.823 0.164 0.000 0.663 400 V HN 0.551 nan 8.190 nan 0.000 0.454 401 K N 1.272 121.868 120.400 0.328 0.000 2.032 401 K HA -0.223 4.097 4.320 -0.000 0.000 0.209 401 K C 1.785 178.480 176.600 0.158 0.000 1.048 401 K CA 2.245 58.728 56.287 0.327 0.000 0.927 401 K CB -0.553 32.101 32.500 0.256 0.000 0.712 401 K HN 0.401 nan 8.250 nan 0.000 0.441 402 N N 1.091 119.861 118.700 0.117 0.000 2.061 402 N HA -0.215 4.525 4.740 -0.000 0.000 0.193 402 N C 1.510 177.046 175.510 0.043 0.000 1.030 402 N CA 1.792 54.880 53.050 0.065 0.000 0.856 402 N CB -0.396 38.123 38.487 0.052 0.000 1.023 402 N HN 0.491 nan 8.380 nan 0.000 0.424 403 K N -0.155 120.272 120.400 0.044 0.000 2.113 403 K HA -0.167 4.153 4.320 -0.000 0.000 0.208 403 K C 0.981 177.473 176.600 -0.180 0.000 1.047 403 K CA 1.353 57.602 56.287 -0.064 0.000 0.928 403 K CB -0.213 32.226 32.500 -0.103 0.000 0.716 403 K HN 0.250 nan 8.250 nan 0.000 0.446 404 Y N -0.446 119.784 120.300 -0.117 0.000 2.457 404 Y HA 0.266 4.816 4.550 0.000 0.000 0.263 404 Y C 1.833 177.634 175.900 -0.165 0.000 1.164 404 Y CA 0.186 58.157 58.100 -0.214 0.000 1.274 404 Y CB 0.502 38.714 38.460 -0.415 0.000 1.097 404 Y HN 0.202 nan 8.280 nan 0.000 0.523 405 A N -0.302 122.523 122.820 0.009 0.000 1.970 405 A HA -0.049 4.271 4.320 -0.000 0.000 0.216 405 A C 1.642 179.234 177.584 0.013 0.000 1.170 405 A CA 1.089 53.124 52.037 -0.004 0.000 0.645 405 A CB -0.926 18.076 19.000 0.003 0.000 0.816 405 A HN 0.320 nan 8.150 nan 0.000 0.447 406 T N -1.755 112.816 114.554 0.028 0.000 2.813 406 T HA 0.275 4.625 4.350 -0.000 0.000 0.297 406 T C 1.013 175.731 174.700 0.030 0.000 1.036 406 T CA 0.338 62.453 62.100 0.025 0.000 1.044 406 T CB 1.050 69.931 68.868 0.022 0.000 0.993 406 T HN 0.537 nan 8.240 nan 0.000 0.535 407 S N -0.308 115.393 115.700 0.002 0.000 2.603 407 S HA 0.055 4.525 4.470 -0.000 0.000 0.220 407 S C 1.663 176.233 174.600 -0.051 0.000 0.967 407 S CA 0.017 58.212 58.200 -0.008 0.000 0.920 407 S CB -0.436 62.758 63.200 -0.010 0.000 0.773 407 S HN 0.838 nan 8.310 nan 0.000 0.529 408 K N 1.397 121.738 120.400 -0.098 0.000 2.211 408 K HA -0.111 4.209 4.320 -0.000 0.000 0.204 408 K C 0.434 176.751 176.600 -0.471 0.000 1.047 408 K CA 1.224 57.351 56.287 -0.267 0.000 0.935 408 K CB -0.089 32.224 32.500 -0.312 0.000 0.728 408 K HN 0.593 nan 8.250 nan 0.000 0.452 409 H N -0.950 118.089 119.070 -0.053 0.000 2.587 409 H HA 0.270 4.827 4.556 0.001 0.000 0.245 409 H C -0.234 175.114 175.328 0.032 0.000 1.238 409 H CA 0.227 56.273 56.048 -0.005 0.000 0.963 409 H CB 0.913 30.643 29.762 -0.054 0.000 1.904 409 H HN 0.248 nan 8.280 nan 0.000 0.584 410 A N 1.982 124.845 122.820 0.072 0.000 2.748 410 A HA -0.324 3.996 4.320 -0.000 0.000 0.297 410 A C 1.250 178.861 177.584 0.044 0.000 1.508 410 A CA 1.177 53.245 52.037 0.052 0.000 0.799 410 A CB -2.011 17.024 19.000 0.058 0.000 1.011 410 A HN 0.729 nan 8.150 nan 0.000 0.500 411 K N -2.782 117.643 120.400 0.042 0.000 2.914 411 K HA -0.293 4.027 4.320 -0.000 0.000 0.253 411 K C 0.755 177.344 176.600 -0.018 0.000 0.986 411 K CA 1.125 57.420 56.287 0.013 0.000 0.730 411 K CB -1.910 30.591 32.500 0.002 0.000 1.228 411 K HN 0.933 nan 8.250 nan 0.000 0.483 412 I N 1.230 121.796 120.570 -0.008 0.000 2.423 412 I HA -0.280 3.890 4.170 -0.000 0.000 0.254 412 I C 2.163 178.160 176.117 -0.199 0.000 1.151 412 I CA 2.028 63.292 61.300 -0.061 0.000 1.421 412 I CB 0.001 37.997 38.000 -0.006 0.000 1.079 412 I HN 0.414 nan 8.210 nan 0.000 0.431 413 S N -1.555 113.936 115.700 -0.348 0.000 2.607 413 S HA -0.074 4.396 4.470 -0.000 0.000 0.224 413 S C 1.756 176.251 174.600 -0.175 0.000 0.969 413 S CA 0.755 58.641 58.200 -0.524 0.000 0.927 413 S CB -0.940 61.819 63.200 -0.734 0.000 0.772 413 S HN 0.629 nan 8.310 nan 0.000 0.533 414 T N -0.224 114.269 114.554 -0.101 0.000 3.031 414 T HA 0.300 4.650 4.350 -0.000 0.000 0.254 414 T C 0.895 175.582 174.700 -0.022 0.000 1.060 414 T CA -0.404 61.672 62.100 -0.040 0.000 1.135 414 T CB -0.551 68.302 68.868 -0.026 0.000 0.896 414 T HN 0.246 nan 8.240 nan 0.000 0.472 415 L N 2.643 123.850 121.223 -0.027 0.000 2.685 415 L HA 0.037 4.377 4.340 -0.000 0.000 0.305 415 L C -2.034 174.837 176.870 0.001 0.000 1.258 415 L CA -0.100 54.733 54.840 -0.010 0.000 0.876 415 L CB -0.280 41.773 42.059 -0.010 0.000 1.124 415 L HN 0.190 nan 8.230 nan 0.000 0.507 416 P HA -0.005 nan 4.420 nan 0.000 0.252 416 P C 0.019 177.324 177.300 0.008 0.000 1.635 416 P CA 0.215 63.318 63.100 0.006 0.000 1.206 416 P CB -0.262 31.441 31.700 0.003 0.000 1.911 417 Q N 1.352 121.161 119.800 0.015 0.000 2.268 417 Q HA 0.195 4.535 4.340 -0.000 0.000 0.289 417 Q C -0.372 175.638 176.000 0.017 0.000 0.893 417 Q CA -0.184 55.630 55.803 0.018 0.000 1.057 417 Q CB 0.084 28.843 28.738 0.036 0.000 1.173 417 Q HN 0.383 nan 8.270 nan 0.000 0.449 418 L N 2.326 123.556 121.223 0.012 0.000 2.701 418 L HA 0.372 4.712 4.340 -0.000 0.000 0.237 418 L C -0.577 176.295 176.870 0.003 0.000 1.204 418 L CA -0.286 54.560 54.840 0.009 0.000 1.109 418 L CB -0.109 41.956 42.059 0.010 0.000 1.409 418 L HN 0.315 nan 8.230 nan 0.000 0.428 419 N N -1.135 117.565 118.700 0.000 0.000 2.491 419 N HA 0.198 4.938 4.740 -0.000 0.000 0.279 419 N C 1.060 176.567 175.510 -0.006 0.000 1.236 419 N CA -0.173 52.875 53.050 -0.003 0.000 0.982 419 N CB 0.934 39.418 38.487 -0.005 0.000 1.194 419 N HN 0.170 nan 8.380 nan 0.000 0.582 420 S N -0.255 115.441 115.700 -0.007 0.000 2.402 420 S HA -0.125 4.345 4.470 -0.000 0.000 0.229 420 S C 1.950 176.543 174.600 -0.013 0.000 1.021 420 S CA 0.744 58.938 58.200 -0.009 0.000 0.974 420 S CB -0.616 62.580 63.200 -0.007 0.000 0.800 420 S HN 0.634 nan 8.310 nan 0.000 0.484 421 A N 1.983 124.795 122.820 -0.013 0.000 1.986 421 A HA 0.095 4.415 4.320 -0.000 0.000 0.220 421 A C 1.688 179.257 177.584 -0.024 0.000 1.171 421 A CA 1.118 53.144 52.037 -0.018 0.000 0.640 421 A CB -0.754 18.236 19.000 -0.016 0.000 0.811 421 A HN 0.564 nan 8.150 nan 0.000 0.451 422 L N 0.685 121.896 121.223 -0.021 0.000 2.919 422 L HA 0.115 4.455 4.340 -0.000 0.000 0.242 422 L C 0.276 177.131 176.870 -0.025 0.000 1.366 422 L CA 0.402 55.227 54.840 -0.025 0.000 1.212 422 L CB -0.422 41.627 42.059 -0.017 0.000 1.604 422 L HN 0.179 nan 8.230 nan 0.000 0.433 423 V N 1.990 121.887 119.914 -0.028 0.000 2.180 423 V HA 0.259 4.379 4.120 -0.000 0.000 0.265 423 V C -0.169 175.903 176.094 -0.037 0.000 1.214 423 V CA -0.118 62.166 62.300 -0.028 0.000 1.130 423 V CB 0.561 32.371 31.823 -0.021 0.000 1.266 423 V HN 0.576 nan 8.190 nan 0.000 0.473 424 Q N 3.245 123.016 119.800 -0.047 0.000 2.294 424 Q HA 0.562 4.902 4.340 -0.000 0.000 0.264 424 Q C -1.725 174.226 176.000 -0.082 0.000 0.992 424 Q CA -0.477 55.286 55.803 -0.066 0.000 0.747 424 Q CB 2.522 31.215 28.738 -0.075 0.000 1.262 424 Q HN 0.634 nan 8.270 nan 0.000 0.452 425 D N 2.072 122.424 120.400 -0.080 0.000 2.857 425 D HA 0.465 5.105 4.640 -0.000 0.000 0.227 425 D C -0.268 175.984 176.300 -0.079 0.000 1.192 425 D CA -0.785 53.169 54.000 -0.078 0.000 0.857 425 D CB 1.572 42.343 40.800 -0.048 0.000 1.645 425 D HN 0.477 nan 8.370 nan 0.000 0.482 426 L N 0.000 121.174 121.223 -0.082 0.000 2.949 426 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 426 L CA 0.000 54.782 54.840 -0.097 0.000 0.813 426 L CB 0.000 41.933 42.059 -0.209 0.000 0.961 426 L HN 0.000 nan 8.230 nan 0.000 0.502