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 3f79_1_E DATA FIRST_RESID 147 DATA SEQUENCE ASLNLLQEDQ NAGRQVQXNX LPVTPWSIEG LEFSHRIIPS LYLSGDFVDY DATA SEQUENCE FRVDERRVAF YLADVSGHGA SSAFVTVLLK FXTTRLLYES RRNGTLPXFK DATA SEQUENCE PSEVLAHINR GLINTKLGKH VTXLGGVIDL EKNSLTYSIG GHLPLPVLFV DATA SEQUENCE EGQAGYLEGR XXXVGLFDDX XYDDRVXELP PSFSLSLFSD GILDVXXXXT DATA SEQUENCE LKEKEASLPE QVAAAGGTLD GLRQVFGLAN LAEXPDDIAL LVLSRN 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 147 A HA 0.000 nan 4.320 nan 0.000 0.244 147 A C 0.000 177.583 177.584 -0.002 0.000 1.274 147 A CA 0.000 52.037 52.037 0.000 0.000 0.836 147 A CB 0.000 19.002 19.000 0.003 0.000 0.831 148 S N -0.539 115.160 115.700 -0.001 0.000 2.382 148 S HA -0.148 4.321 4.470 -0.001 0.000 0.228 148 S C 1.957 176.554 174.600 -0.005 0.000 1.027 148 S CA 2.499 60.697 58.200 -0.003 0.000 0.991 148 S CB -0.898 62.302 63.200 0.001 0.000 0.823 148 S HN 1.521 nan 8.310 nan 0.000 0.469 149 L N 1.521 122.743 121.223 -0.001 0.000 2.056 149 L HA 0.162 4.502 4.340 -0.001 0.000 0.207 149 L C 2.039 178.901 176.870 -0.013 0.000 1.078 149 L CA 2.080 56.919 54.840 -0.001 0.000 0.749 149 L CB -1.499 40.567 42.059 0.011 0.000 0.901 149 L HN 0.182 nan 8.230 nan 0.000 0.433 150 N N 0.253 118.947 118.700 -0.011 0.000 2.142 150 N HA -0.180 4.560 4.740 -0.001 0.000 0.186 150 N C 1.749 177.238 175.510 -0.034 0.000 1.023 150 N CA 1.564 54.604 53.050 -0.017 0.000 0.852 150 N CB -0.331 38.152 38.487 -0.007 0.000 0.998 150 N HN 0.405 nan 8.380 nan 0.000 0.424 151 L N 0.835 122.040 121.223 -0.030 0.000 2.017 151 L HA 0.025 4.364 4.340 -0.001 0.000 0.208 151 L C 2.066 178.902 176.870 -0.058 0.000 1.073 151 L CA 1.435 56.253 54.840 -0.037 0.000 0.745 151 L CB -0.942 41.101 42.059 -0.026 0.000 0.894 151 L HN 0.239 nan 8.230 nan 0.000 0.432 152 L N -0.952 120.238 121.223 -0.056 0.000 2.079 152 L HA -0.273 4.067 4.340 -0.001 0.000 0.210 152 L C 2.662 179.444 176.870 -0.147 0.000 1.081 152 L CA 1.532 56.326 54.840 -0.076 0.000 0.752 152 L CB -0.405 41.625 42.059 -0.049 0.000 0.896 152 L HN 0.474 nan 8.230 nan 0.000 0.433 153 Q N -0.708 119.004 119.800 -0.147 0.000 2.096 153 Q HA -0.222 4.117 4.340 -0.001 0.000 0.197 153 Q C 2.111 177.964 176.000 -0.245 0.000 0.964 153 Q CA 1.305 56.957 55.803 -0.252 0.000 0.838 153 Q CB 0.091 28.763 28.738 -0.110 0.000 0.906 153 Q HN 0.446 nan 8.270 nan 0.000 0.444 154 E N 0.408 120.531 120.200 -0.128 0.000 2.208 154 E HA -0.199 4.151 4.350 -0.001 0.000 0.193 154 E C 1.216 177.758 176.600 -0.097 0.000 0.988 154 E CA 0.907 57.253 56.400 -0.089 0.000 0.828 154 E CB 0.161 29.832 29.700 -0.049 0.000 0.763 154 E HN 0.183 nan 8.360 nan 0.000 0.478 155 D N 0.099 120.435 120.400 -0.107 0.000 2.183 155 D HA -0.116 4.523 4.640 -0.001 0.000 0.203 155 D C 1.874 178.099 176.300 -0.127 0.000 0.969 155 D CA 0.663 54.608 54.000 -0.091 0.000 0.842 155 D CB 0.166 40.923 40.800 -0.072 0.000 0.957 155 D HN 0.151 nan 8.370 nan 0.000 0.484 156 Q N 0.100 119.768 119.800 -0.221 0.000 2.083 156 Q HA -0.042 4.298 4.340 -0.001 0.000 0.198 156 Q C 1.733 177.597 176.000 -0.227 0.000 0.969 156 Q CA 0.707 56.326 55.803 -0.306 0.000 0.838 156 Q CB -0.233 28.103 28.738 -0.671 0.000 0.900 156 Q HN 0.264 nan 8.270 nan 0.000 0.436 157 N N 0.687 119.263 118.700 -0.207 0.000 2.381 157 N HA -0.073 4.666 4.740 -0.001 0.000 0.182 157 N C 1.433 176.934 175.510 -0.015 0.000 1.025 157 N CA 0.977 54.002 53.050 -0.041 0.000 0.888 157 N CB -0.102 38.380 38.487 -0.008 0.000 0.965 157 N HN 0.217 nan 8.380 nan 0.000 0.438 158 A N 0.080 122.874 122.820 -0.043 0.000 1.898 158 A HA 0.054 4.374 4.320 -0.001 0.000 0.216 158 A C 2.244 179.814 177.584 -0.022 0.000 1.181 158 A CA 1.639 53.660 52.037 -0.027 0.000 0.620 158 A CB -0.936 18.044 19.000 -0.034 0.000 0.819 158 A HN 0.318 nan 8.150 nan 0.000 0.442 159 G N -1.169 107.607 108.800 -0.039 0.000 2.650 159 G HA2 -0.093 3.866 3.960 -0.001 0.000 0.214 159 G HA3 -0.093 3.866 3.960 -0.001 0.000 0.214 159 G C 1.598 176.495 174.900 -0.006 0.000 1.136 159 G CA 0.750 45.823 45.100 -0.045 0.000 0.789 159 G HN 0.533 nan 8.290 nan 0.000 0.536 160 R N -0.467 120.049 120.500 0.026 0.000 2.127 160 R HA 0.022 4.362 4.340 -0.001 0.000 0.217 160 R C 2.437 178.769 176.300 0.052 0.000 1.074 160 R CA 1.202 57.343 56.100 0.068 0.000 0.991 160 R CB -0.085 30.292 30.300 0.128 0.000 0.895 160 R HN 0.337 nan 8.270 nan 0.000 0.450 161 Q N 0.532 120.353 119.800 0.034 0.000 2.123 161 Q HA -0.104 4.235 4.340 -0.001 0.000 0.199 161 Q C 1.975 177.991 176.000 0.027 0.000 0.966 161 Q CA 2.009 57.828 55.803 0.028 0.000 0.845 161 Q CB -0.180 28.568 28.738 0.017 0.000 0.907 161 Q HN 0.312 nan 8.270 nan 0.000 0.439 162 V N -1.107 118.819 119.914 0.020 0.000 2.287 162 V HA -0.224 3.896 4.120 -0.001 0.000 0.248 162 V C 1.188 177.313 176.094 0.051 0.000 1.053 162 V CA 1.452 63.765 62.300 0.022 0.000 1.027 162 V CB -0.980 30.845 31.823 0.003 0.000 0.646 162 V HN 0.346 nan 8.190 nan 0.000 0.447 168 P HA 0.400 nan 4.420 nan 0.000 0.275 168 P C -0.943 176.325 177.300 -0.053 0.000 1.270 168 P CA -0.553 62.339 63.100 -0.348 0.000 0.791 168 P CB 0.358 31.609 31.700 -0.747 0.000 1.089 169 V N -3.632 116.278 119.914 -0.007 0.000 2.863 169 V HA 0.736 4.856 4.120 -0.001 0.000 0.307 169 V C -0.054 176.221 176.094 0.303 0.000 1.061 169 V CA -0.263 62.113 62.300 0.126 0.000 1.024 169 V CB 1.197 33.037 31.823 0.029 0.000 1.049 169 V HN 0.634 nan 8.190 nan 0.000 0.471 170 T N 2.875 117.564 114.554 0.225 0.000 2.912 170 T HA 0.728 5.077 4.350 -0.001 0.000 0.299 170 T C -2.897 171.860 174.700 0.095 0.000 1.052 170 T CA -1.007 61.211 62.100 0.196 0.000 0.996 170 T CB 1.608 70.494 68.868 0.030 0.000 1.070 170 T HN 0.920 nan 8.240 nan 0.000 0.465 171 P HA 0.489 nan 4.420 nan 0.000 0.284 171 P C -1.865 175.601 177.300 0.276 0.000 1.253 171 P CA -0.418 62.771 63.100 0.149 0.000 0.800 171 P CB 0.440 32.175 31.700 0.057 0.000 0.961 172 W N 3.261 124.646 121.300 0.140 0.000 2.471 172 W HA 0.512 5.171 4.660 -0.001 0.000 0.318 172 W C -0.860 175.750 176.519 0.151 0.000 1.034 172 W CA -0.665 56.781 57.345 0.167 0.000 1.224 172 W CB 1.269 30.888 29.460 0.265 0.000 1.335 172 W HN 0.433 nan 8.180 nan 0.000 0.452 173 S N 6.144 121.711 115.700 -0.222 0.000 2.482 173 S HA 0.834 5.303 4.470 -0.001 0.000 0.303 173 S C -0.930 173.388 174.600 -0.471 0.000 1.091 173 S CA -0.768 57.221 58.200 -0.351 0.000 1.057 173 S CB 1.468 64.573 63.200 -0.158 0.000 1.031 173 S HN 0.639 nan 8.310 nan 0.000 0.485 174 I N -1.983 118.306 120.570 -0.468 0.000 2.692 174 I HA 0.632 4.802 4.170 -0.001 0.000 0.293 174 I C 0.047 176.049 176.117 -0.191 0.000 1.200 174 I CA -0.617 60.498 61.300 -0.310 0.000 1.036 174 I CB 1.673 39.445 38.000 -0.380 0.000 1.258 174 I HN 0.662 nan 8.210 nan 0.000 0.421 175 E N 3.699 123.834 120.200 -0.108 0.000 2.722 175 E HA -0.264 4.085 4.350 -0.001 0.000 0.265 175 E C 1.165 177.706 176.600 -0.099 0.000 1.081 175 E CA 1.484 57.836 56.400 -0.079 0.000 0.781 175 E CB -1.378 28.286 29.700 -0.059 0.000 1.372 175 E HN 1.666 nan 8.360 nan 0.000 0.423 176 G N -0.778 107.951 108.800 -0.119 0.000 2.175 176 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.244 176 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.244 176 G C 0.237 175.029 174.900 -0.180 0.000 0.982 176 G CA 0.317 45.342 45.100 -0.125 0.000 0.641 176 G HN 0.223 nan 8.290 nan 0.000 0.527 177 L N 1.190 122.272 121.223 -0.235 0.000 2.264 177 L HA 0.549 4.889 4.340 -0.001 0.000 0.289 177 L C 0.387 176.996 176.870 -0.435 0.000 1.044 177 L CA -0.542 54.081 54.840 -0.361 0.000 0.807 177 L CB 1.661 43.487 42.059 -0.387 0.000 1.192 177 L HN 0.287 nan 8.230 nan 0.000 0.425 178 E N 3.727 123.653 120.200 -0.455 0.000 2.109 178 E HA 0.321 4.670 4.350 -0.001 0.000 0.278 178 E C -1.466 174.831 176.600 -0.506 0.000 0.954 178 E CA -0.666 55.515 56.400 -0.366 0.000 0.779 178 E CB 0.840 30.405 29.700 -0.225 0.000 1.093 178 E HN 0.293 nan 8.360 nan 0.000 0.401 179 F N 2.698 122.481 119.950 -0.279 0.000 2.404 179 F HA 0.315 4.842 4.527 -0.001 0.000 0.354 179 F C 0.413 176.077 175.800 -0.226 0.000 1.122 179 F CA -0.267 57.499 58.000 -0.389 0.000 1.080 179 F CB 2.003 40.621 39.000 -0.635 0.000 1.131 179 F HN 0.228 nan 8.300 nan 0.000 0.471 180 S N 4.037 119.702 115.700 -0.060 0.000 2.575 180 S HA 0.460 4.929 4.470 -0.001 0.000 0.278 180 S C -1.334 173.280 174.600 0.022 0.000 1.139 180 S CA -0.673 57.532 58.200 0.008 0.000 0.954 180 S CB 0.497 63.668 63.200 -0.048 0.000 1.054 180 S HN 0.764 nan 8.310 nan 0.000 0.483 181 H N 2.066 121.149 119.070 0.022 0.000 2.679 181 H HA 0.780 5.336 4.556 -0.001 0.000 0.367 181 H C -0.861 174.469 175.328 0.004 0.000 1.162 181 H CA -1.113 54.946 56.048 0.017 0.000 1.181 181 H CB 1.439 31.252 29.762 0.087 0.000 1.693 181 H HN 0.505 nan 8.280 nan 0.000 0.538 182 R N 2.913 123.421 120.500 0.013 0.000 2.625 182 R HA 0.373 4.712 4.340 -0.001 0.000 0.286 182 R C -1.785 174.539 176.300 0.040 0.000 1.406 182 R CA -0.404 55.665 56.100 -0.051 0.000 1.052 182 R CB -0.464 29.791 30.300 -0.074 0.000 1.203 182 R HN 0.731 nan 8.270 nan 0.000 0.502 183 I N 4.356 124.969 120.570 0.071 0.000 2.312 183 I HA 0.504 4.674 4.170 -0.001 0.000 0.290 183 I C 0.279 176.407 176.117 0.018 0.000 1.008 183 I CA -0.658 60.683 61.300 0.068 0.000 1.226 183 I CB 1.581 39.627 38.000 0.075 0.000 1.371 183 I HN 0.595 nan 8.210 nan 0.000 0.468 184 I N 7.560 128.140 120.570 0.018 0.000 2.371 184 I HA 0.576 4.745 4.170 -0.001 0.000 0.282 184 I C -2.628 173.492 176.117 0.005 0.000 1.031 184 I CA -2.365 58.925 61.300 -0.016 0.000 1.180 184 I CB 0.491 38.463 38.000 -0.047 0.000 1.336 184 I HN 0.280 nan 8.210 nan 0.000 0.467 185 P HA 0.275 nan 4.420 nan 0.000 0.271 185 P C 1.030 178.307 177.300 -0.039 0.000 1.218 185 P CA 0.519 63.621 63.100 0.004 0.000 0.780 185 P CB 1.206 32.913 31.700 0.010 0.000 0.901 186 S N 1.998 117.680 115.700 -0.030 0.000 2.412 186 S HA 0.072 4.542 4.470 -0.001 0.000 0.223 186 S C 0.797 175.349 174.600 -0.080 0.000 1.048 186 S CA 0.609 58.768 58.200 -0.067 0.000 0.954 186 S CB -0.174 62.959 63.200 -0.112 0.000 0.840 186 S HN 0.227 nan 8.310 nan 0.000 0.503 187 L N 1.878 123.106 121.223 0.008 0.000 2.732 187 L HA 0.483 4.823 4.340 -0.001 0.000 0.246 187 L C -0.452 176.536 176.870 0.197 0.000 1.407 187 L CA -0.529 54.343 54.840 0.053 0.000 0.861 187 L CB -1.386 40.808 42.059 0.225 0.000 1.161 187 L HN 0.330 nan 8.230 nan 0.000 0.510 188 Y N -1.477 118.847 120.300 0.040 0.000 2.749 188 Y HA -0.410 4.140 4.550 -0.001 0.000 0.477 188 Y C 0.936 176.851 175.900 0.026 0.000 1.115 188 Y CA 0.940 59.055 58.100 0.025 0.000 2.869 188 Y CB -1.291 37.177 38.460 0.014 0.000 1.077 188 Y HN 0.189 nan 8.280 nan 0.000 0.595 189 L N 2.696 124.050 121.223 0.218 0.000 2.319 189 L HA 0.406 4.745 4.340 -0.001 0.000 0.280 189 L C 0.430 177.367 176.870 0.112 0.000 1.099 189 L CA 0.180 55.084 54.840 0.106 0.000 0.828 189 L CB 0.893 42.966 42.059 0.023 0.000 1.150 189 L HN 0.415 nan 8.230 nan 0.000 0.442 190 S N 0.974 116.737 115.700 0.105 0.000 2.621 190 S HA 0.573 5.042 4.470 -0.001 0.000 0.302 190 S C 0.648 175.328 174.600 0.132 0.000 1.093 190 S CA -0.250 58.026 58.200 0.126 0.000 1.017 190 S CB 1.869 65.139 63.200 0.117 0.000 1.077 190 S HN 0.677 nan 8.310 nan 0.000 0.517 191 G N -0.169 108.719 108.800 0.146 0.000 2.986 191 G HA2 0.225 4.185 3.960 -0.001 0.000 0.213 191 G HA3 0.225 4.185 3.960 -0.001 0.000 0.213 191 G C -0.606 174.398 174.900 0.173 0.000 1.156 191 G CA -0.273 44.912 45.100 0.141 0.000 0.763 191 G HN 0.676 nan 8.290 nan 0.000 0.547 192 D N 0.105 120.615 120.400 0.183 0.000 2.232 192 D HA 0.503 5.143 4.640 -0.001 0.000 0.242 192 D C -1.277 175.182 176.300 0.265 0.000 1.093 192 D CA -0.242 53.880 54.000 0.205 0.000 0.845 192 D CB 1.927 42.821 40.800 0.157 0.000 1.124 192 D HN 0.053 nan 8.370 nan 0.000 0.467 193 F N 1.801 121.834 119.950 0.138 0.000 2.569 193 F HA 0.470 4.997 4.527 -0.001 0.000 0.312 193 F C -1.192 174.671 175.800 0.105 0.000 1.109 193 F CA -0.955 57.118 58.000 0.122 0.000 0.919 193 F CB 1.665 40.758 39.000 0.156 0.000 1.211 193 F HN 0.102 nan 8.300 nan 0.000 0.446 194 V N 4.815 124.472 119.914 -0.428 0.000 2.555 194 V HA 0.628 4.748 4.120 -0.001 0.000 0.302 194 V C -1.715 174.081 176.094 -0.497 0.000 1.038 194 V CA -0.085 62.035 62.300 -0.300 0.000 0.887 194 V CB 1.811 33.541 31.823 -0.157 0.000 0.991 194 V HN 0.816 nan 8.190 nan 0.000 0.434 195 D N 4.260 124.384 120.400 -0.459 0.000 2.947 195 D HA 0.546 5.186 4.640 -0.001 0.000 0.224 195 D C -1.749 174.451 176.300 -0.168 0.000 1.230 195 D CA -0.095 53.722 54.000 -0.306 0.000 0.871 195 D CB 1.837 42.653 40.800 0.026 0.000 1.671 195 D HN 0.568 nan 8.370 nan 0.000 0.507 196 Y N 0.986 121.233 120.300 -0.090 0.000 2.358 196 Y HA 0.666 5.215 4.550 -0.001 0.000 0.324 196 Y C -1.475 174.401 175.900 -0.041 0.000 1.123 196 Y CA -1.444 56.412 58.100 -0.406 0.000 1.067 196 Y CB 0.659 38.743 38.460 -0.626 0.000 1.230 196 Y HN 0.149 nan 8.280 nan 0.000 0.429 197 F N 0.540 120.547 119.950 0.096 0.000 2.569 197 F HA 0.688 5.215 4.527 -0.001 0.000 0.312 197 F C -0.173 175.741 175.800 0.190 0.000 1.109 197 F CA -1.566 56.492 58.000 0.096 0.000 0.919 197 F CB 1.722 40.725 39.000 0.005 0.000 1.211 197 F HN 0.547 nan 8.300 nan 0.000 0.446 198 R N 1.406 122.154 120.500 0.414 0.000 2.543 198 R HA 0.634 4.973 4.340 -0.001 0.000 0.277 198 R C -1.439 174.981 176.300 0.201 0.000 1.074 198 R CA -0.345 55.939 56.100 0.308 0.000 1.076 198 R CB 1.068 31.599 30.300 0.385 0.000 0.993 198 R HN 0.704 nan 8.270 nan 0.000 0.459 199 V N 5.089 125.076 119.914 0.120 0.000 2.398 199 V HA 0.111 4.231 4.120 -0.001 0.000 0.282 199 V C -0.439 175.671 176.094 0.026 0.000 1.014 199 V CA -0.182 62.156 62.300 0.063 0.000 0.838 199 V CB 1.022 32.851 31.823 0.010 0.000 1.018 199 V HN 1.117 nan 8.190 nan 0.000 0.432 200 D N 2.320 122.741 120.400 0.035 0.000 3.039 200 D HA -0.316 4.324 4.640 -0.001 0.000 0.222 200 D C 0.461 176.778 176.300 0.029 0.000 1.179 200 D CA 1.586 55.599 54.000 0.022 0.000 0.880 200 D CB -1.827 38.972 40.800 -0.002 0.000 1.115 200 D HN 0.938 nan 8.370 nan 0.000 0.416 201 E N -2.626 117.604 120.200 0.049 0.000 3.673 201 E HA -0.402 3.947 4.350 -0.001 0.000 0.309 201 E C 1.363 177.982 176.600 0.032 0.000 0.819 201 E CA 1.509 57.940 56.400 0.051 0.000 1.111 201 E CB -1.207 28.523 29.700 0.049 0.000 1.561 201 E HN 0.905 nan 8.360 nan 0.000 0.450 202 R N 0.424 120.936 120.500 0.020 0.000 2.350 202 R HA 0.265 4.605 4.340 -0.001 0.000 0.199 202 R C 0.849 177.156 176.300 0.011 0.000 0.876 202 R CA -0.264 55.843 56.100 0.012 0.000 1.062 202 R CB 0.562 30.864 30.300 0.004 0.000 1.263 202 R HN -0.100 nan 8.270 nan 0.000 0.641 203 R N 1.136 121.634 120.500 -0.004 0.000 2.532 203 R HA 0.572 4.912 4.340 -0.001 0.000 0.295 203 R C -1.331 174.978 176.300 0.016 0.000 0.968 203 R CA -0.684 55.408 56.100 -0.013 0.000 0.916 203 R CB 2.686 32.927 30.300 -0.099 0.000 1.124 203 R HN -0.098 nan 8.270 nan 0.000 0.463 204 V N 1.888 121.835 119.914 0.055 0.000 2.638 204 V HA 0.565 4.685 4.120 -0.001 0.000 0.306 204 V C -0.728 175.411 176.094 0.075 0.000 1.052 204 V CA -0.723 61.627 62.300 0.082 0.000 0.885 204 V CB 1.895 33.811 31.823 0.155 0.000 0.999 204 V HN 0.928 nan 8.190 nan 0.000 0.424 205 A N 5.481 128.257 122.820 -0.075 0.000 2.317 205 A HA 1.011 5.331 4.320 -0.001 0.000 0.327 205 A C -0.942 176.459 177.584 -0.304 0.000 1.178 205 A CA -0.395 51.528 52.037 -0.190 0.000 0.817 205 A CB 0.894 19.750 19.000 -0.241 0.000 1.189 205 A HN 1.133 nan 8.150 nan 0.000 0.489 206 F N 0.118 119.944 119.950 -0.208 0.000 2.613 206 F HA 0.837 5.363 4.527 -0.001 0.000 0.310 206 F C -1.020 174.821 175.800 0.067 0.000 1.085 206 F CA -1.338 56.546 58.000 -0.194 0.000 0.945 206 F CB 1.160 40.071 39.000 -0.149 0.000 1.298 206 F HN 0.794 nan 8.300 nan 0.000 0.455 207 Y N 1.538 121.941 120.300 0.171 0.000 2.592 207 Y HA 0.754 5.304 4.550 -0.001 0.000 0.334 207 Y C -2.515 173.534 175.900 0.247 0.000 1.136 207 Y CA -1.672 56.511 58.100 0.138 0.000 1.042 207 Y CB 1.675 40.180 38.460 0.076 0.000 1.325 207 Y HN 0.902 nan 8.280 nan 0.000 0.457 208 L N 3.632 125.127 121.223 0.454 0.000 2.353 208 L HA 0.909 5.249 4.340 -0.001 0.000 0.270 208 L C -0.716 176.398 176.870 0.406 0.000 1.003 208 L CA -0.709 54.345 54.840 0.356 0.000 0.862 208 L CB 0.645 42.849 42.059 0.242 0.000 1.221 208 L HN 0.948 nan 8.230 nan 0.000 0.430 209 A N 3.439 126.563 122.820 0.507 0.000 2.282 209 A HA 0.689 5.009 4.320 -0.001 0.000 0.319 209 A C -0.894 176.846 177.584 0.260 0.000 1.121 209 A CA -0.364 51.885 52.037 0.354 0.000 0.836 209 A CB 0.724 19.944 19.000 0.368 0.000 1.146 209 A HN 0.748 nan 8.150 nan 0.000 0.494 210 D N 0.768 121.273 120.400 0.174 0.000 2.365 210 D HA 0.405 5.045 4.640 -0.001 0.000 0.235 210 D C -0.906 175.441 176.300 0.079 0.000 1.368 210 D CA -0.304 53.778 54.000 0.137 0.000 1.001 210 D CB 1.069 41.946 40.800 0.127 0.000 1.364 210 D HN 0.340 nan 8.370 nan 0.000 0.577 211 V N 2.272 122.231 119.914 0.075 0.000 3.003 211 V HA 0.306 4.425 4.120 -0.001 0.000 0.305 211 V C 0.881 176.961 176.094 -0.022 0.000 1.078 211 V CA -0.647 61.663 62.300 0.016 0.000 1.083 211 V CB 1.297 33.146 31.823 0.043 0.000 1.039 211 V HN 0.762 nan 8.190 nan 0.000 0.481 212 S N 2.496 118.117 115.700 -0.133 0.000 2.544 212 S HA 0.437 4.906 4.470 -0.001 0.000 0.290 212 S C 0.759 175.348 174.600 -0.018 0.000 1.276 212 S CA 0.037 58.144 58.200 -0.154 0.000 1.075 212 S CB -0.111 62.882 63.200 -0.345 0.000 0.849 212 S HN 2.155 nan 8.310 nan 0.000 0.494 213 G N 2.553 111.376 108.800 0.039 0.000 2.569 213 G HA2 -0.101 3.858 3.960 -0.001 0.000 0.259 213 G HA3 -0.101 3.858 3.960 -0.001 0.000 0.259 213 G C -0.272 174.740 174.900 0.187 0.000 1.263 213 G CA 0.122 45.289 45.100 0.112 0.000 0.928 213 G HN 2.039 nan 8.290 nan 0.000 0.572 214 H N -1.160 117.938 119.070 0.046 0.000 2.933 214 H HA 0.689 5.244 4.556 -0.001 0.000 0.310 214 H C 0.565 175.929 175.328 0.059 0.000 1.351 214 H CA 0.384 56.464 56.048 0.054 0.000 1.137 214 H CB 1.209 31.003 29.762 0.052 0.000 1.853 214 H HN 2.731 nan 8.280 nan 0.000 0.539 215 G N -0.496 108.360 108.800 0.093 0.000 2.587 215 G HA2 0.025 3.985 3.960 -0.001 0.000 0.212 215 G HA3 0.025 3.985 3.960 -0.001 0.000 0.212 215 G C 0.834 175.738 174.900 0.007 0.000 1.327 215 G CA 1.190 46.309 45.100 0.031 0.000 0.898 215 G HN 1.282 nan 8.290 nan 0.000 0.551 216 A N -0.453 122.360 122.820 -0.011 0.000 1.865 216 A HA 0.054 4.373 4.320 -0.001 0.000 0.217 216 A C 2.959 180.545 177.584 0.004 0.000 1.191 216 A CA 3.915 55.893 52.037 -0.099 0.000 0.623 216 A CB -1.297 17.696 19.000 -0.011 0.000 0.826 216 A HN 2.428 nan 8.150 nan 0.000 0.444 217 S N 0.491 116.327 115.700 0.228 0.000 2.387 217 S HA -0.222 4.247 4.470 -0.001 0.000 0.230 217 S C 1.985 176.776 174.600 0.318 0.000 1.035 217 S CA 2.104 60.528 58.200 0.374 0.000 1.014 217 S CB -0.939 62.354 63.200 0.155 0.000 0.836 217 S HN 1.051 nan 8.310 nan 0.000 0.466 218 S N 1.566 117.352 115.700 0.144 0.000 2.478 218 S HA 0.447 4.917 4.470 -0.001 0.000 0.222 218 S C 1.928 176.578 174.600 0.083 0.000 1.008 218 S CA 0.283 58.548 58.200 0.109 0.000 0.928 218 S CB -0.454 62.793 63.200 0.078 0.000 0.781 218 S HN 0.727 nan 8.310 nan 0.000 0.518 219 A N 0.836 123.652 122.820 -0.007 0.000 2.066 219 A HA 0.243 4.563 4.320 -0.001 0.000 0.218 219 A C 1.631 179.131 177.584 -0.139 0.000 1.157 219 A CA 0.650 52.631 52.037 -0.093 0.000 0.670 219 A CB -0.938 17.950 19.000 -0.187 0.000 0.804 219 A HN 0.512 nan 8.150 nan 0.000 0.453 220 F N -0.179 119.772 119.950 0.002 0.000 2.134 220 F HA -0.144 4.383 4.527 -0.001 0.000 0.299 220 F C 2.363 178.141 175.800 -0.037 0.000 1.097 220 F CA 1.530 59.517 58.000 -0.022 0.000 1.264 220 F CB -0.651 38.333 39.000 -0.025 0.000 1.001 220 F HN 0.039 nan 8.300 nan 0.000 0.479 221 V N -0.016 119.994 119.914 0.160 0.000 2.427 221 V HA -0.280 3.839 4.120 -0.001 0.000 0.248 221 V C 2.546 178.642 176.094 0.003 0.000 1.051 221 V CA 2.180 64.523 62.300 0.072 0.000 1.048 221 V CB -1.540 30.322 31.823 0.065 0.000 0.666 221 V HN 0.556 nan 8.190 nan 0.000 0.456 222 T N -1.402 113.141 114.554 -0.019 0.000 2.803 222 T HA -0.189 4.161 4.350 -0.001 0.000 0.269 222 T C 1.782 176.308 174.700 -0.289 0.000 1.052 222 T CA 1.756 63.769 62.100 -0.145 0.000 1.136 222 T CB -0.662 68.165 68.868 -0.069 0.000 0.864 222 T HN 0.276 nan 8.240 nan 0.000 0.467 223 V N 1.668 121.492 119.914 -0.150 0.000 2.358 223 V HA -0.050 4.069 4.120 -0.001 0.000 0.246 223 V C 2.771 178.831 176.094 -0.057 0.000 1.047 223 V CA 1.462 63.689 62.300 -0.122 0.000 1.035 223 V CB -0.791 31.000 31.823 -0.053 0.000 0.658 223 V HN 0.459 nan 8.190 nan 0.000 0.452 224 L N -0.658 120.552 121.223 -0.021 0.000 2.046 224 L HA -0.184 4.156 4.340 -0.001 0.000 0.208 224 L C 2.433 179.365 176.870 0.103 0.000 1.077 224 L CA 1.495 56.370 54.840 0.058 0.000 0.747 224 L CB -0.681 41.395 42.059 0.028 0.000 0.896 224 L HN 0.286 nan 8.230 nan 0.000 0.432 225 L N -0.098 121.112 121.223 -0.021 0.000 1.955 225 L HA -0.252 4.088 4.340 -0.001 0.000 0.213 225 L C 2.693 179.542 176.870 -0.034 0.000 1.072 225 L CA 1.440 56.247 54.840 -0.056 0.000 0.755 225 L CB -0.678 41.323 42.059 -0.098 0.000 0.888 225 L HN 0.185 nan 8.230 nan 0.000 0.432 226 K N 0.400 120.724 120.400 -0.127 0.000 2.211 226 K HA -0.168 4.152 4.320 -0.001 0.000 0.204 226 K C 0.807 177.376 176.600 -0.052 0.000 1.047 226 K CA 0.773 56.995 56.287 -0.109 0.000 0.935 226 K CB -0.475 31.866 32.500 -0.265 0.000 0.728 226 K HN 0.105 nan 8.250 nan 0.000 0.452 230 T N 1.765 116.115 114.554 -0.341 0.000 3.007 230 T HA 0.079 4.429 4.350 -0.001 0.000 0.270 230 T C 1.834 176.384 174.700 -0.250 0.000 1.107 230 T CA 1.379 63.277 62.100 -0.337 0.000 1.118 230 T CB -0.235 68.427 68.868 -0.344 0.000 0.889 230 T HN 0.454 nan 8.240 nan 0.000 0.506 231 R N 0.825 121.133 120.500 -0.320 0.000 2.073 231 R HA 0.071 4.411 4.340 -0.001 0.000 0.229 231 R C 2.192 178.358 176.300 -0.224 0.000 1.120 231 R CA 0.918 56.820 56.100 -0.330 0.000 0.967 231 R CB -0.381 29.567 30.300 -0.586 0.000 0.862 231 R HN 0.349 nan 8.270 nan 0.000 0.436 232 L N 1.091 122.186 121.223 -0.213 0.000 2.127 232 L HA -0.194 4.146 4.340 -0.001 0.000 0.211 232 L C 2.413 179.236 176.870 -0.078 0.000 1.089 232 L CA 1.073 55.809 54.840 -0.174 0.000 0.757 232 L CB -0.389 41.568 42.059 -0.170 0.000 0.899 232 L HN 0.273 nan 8.230 nan 0.000 0.434 233 L N -1.305 119.885 121.223 -0.056 0.000 2.027 233 L HA -0.247 4.093 4.340 -0.001 0.000 0.206 233 L C 3.173 180.021 176.870 -0.037 0.000 1.074 233 L CA 1.966 56.794 54.840 -0.019 0.000 0.745 233 L CB -1.341 40.715 42.059 -0.004 0.000 0.898 233 L HN 0.409 nan 8.230 nan 0.000 0.433 234 Y N 0.311 120.573 120.300 -0.063 0.000 2.373 234 Y HA -0.157 4.393 4.550 -0.001 0.000 0.293 234 Y C 2.369 178.241 175.900 -0.047 0.000 1.129 234 Y CA 1.743 59.811 58.100 -0.053 0.000 1.226 234 Y CB -0.535 37.887 38.460 -0.064 0.000 1.000 234 Y HN 0.295 nan 8.280 nan 0.000 0.549 235 E N 0.167 120.329 120.200 -0.063 0.000 2.371 235 E HA 0.023 4.372 4.350 -0.001 0.000 0.194 235 E C 0.564 177.143 176.600 -0.036 0.000 1.012 235 E CA 0.445 56.811 56.400 -0.056 0.000 0.860 235 E CB 0.023 29.671 29.700 -0.086 0.000 0.811 235 E HN 0.591 nan 8.360 nan 0.000 0.502 236 S N 0.283 115.967 115.700 -0.026 0.000 2.617 236 S HA 0.267 4.736 4.470 -0.001 0.000 0.269 236 S C 0.443 175.042 174.600 -0.001 0.000 1.292 236 S CA -0.519 57.681 58.200 -0.001 0.000 1.010 236 S CB 1.038 64.250 63.200 0.021 0.000 0.944 236 S HN 0.113 nan 8.310 nan 0.000 0.536 237 R N 1.301 121.806 120.500 0.008 0.000 2.694 237 R HA 0.265 4.605 4.340 -0.001 0.000 0.334 237 R C -0.406 175.896 176.300 0.003 0.000 1.143 237 R CA -0.273 55.830 56.100 0.005 0.000 1.073 237 R CB -0.560 29.745 30.300 0.008 0.000 1.366 237 R HN 0.547 nan 8.270 nan 0.000 0.577 238 R N 0.714 121.211 120.500 -0.005 0.000 3.527 238 R HA -0.207 4.133 4.340 -0.001 0.000 0.288 238 R C -0.123 176.161 176.300 -0.026 0.000 1.146 238 R CA 0.743 56.828 56.100 -0.025 0.000 0.778 238 R CB -2.805 27.484 30.300 -0.019 0.000 1.289 238 R HN 0.708 nan 8.270 nan 0.000 0.454 239 N N -3.176 115.530 118.700 0.010 0.000 2.708 239 N HA -0.225 4.515 4.740 -0.001 0.000 0.249 239 N C 0.818 176.374 175.510 0.077 0.000 1.097 239 N CA 1.581 54.677 53.050 0.077 0.000 0.710 239 N CB -1.347 37.138 38.487 -0.004 0.000 1.032 239 N HN 0.572 nan 8.380 nan 0.000 0.551 240 G N -1.686 107.143 108.800 0.048 0.000 2.448 240 G HA2 -0.052 3.908 3.960 -0.001 0.000 0.218 240 G HA3 -0.052 3.908 3.960 -0.001 0.000 0.218 240 G C 0.503 175.434 174.900 0.052 0.000 1.135 240 G CA 0.913 46.038 45.100 0.042 0.000 0.784 240 G HN 0.547 nan 8.290 nan 0.000 0.543 241 T N 1.560 116.147 114.554 0.057 0.000 2.898 241 T HA 0.398 4.747 4.350 -0.001 0.000 0.301 241 T C 0.660 175.393 174.700 0.056 0.000 1.049 241 T CA -0.522 61.606 62.100 0.047 0.000 1.095 241 T CB 1.384 70.274 68.868 0.038 0.000 0.976 241 T HN 0.343 nan 8.240 nan 0.000 0.539 242 L N 0.878 122.123 121.223 0.037 0.000 2.476 242 L HA 0.518 4.858 4.340 -0.001 0.000 0.255 242 L C -1.918 174.961 176.870 0.016 0.000 1.218 242 L CA -1.823 53.034 54.840 0.030 0.000 0.819 242 L CB -1.203 40.867 42.059 0.019 0.000 1.119 242 L HN 0.365 nan 8.230 nan 0.000 0.485 246 K N 6.590 126.770 120.400 -0.366 0.000 2.349 246 K HA 0.288 4.607 4.320 -0.001 0.000 0.288 246 K C -2.034 174.240 176.600 -0.543 0.000 1.058 246 K CA -1.972 54.128 56.287 -0.311 0.000 0.953 246 K CB 1.230 33.622 32.500 -0.179 0.000 0.997 246 K HN 0.272 nan 8.250 nan 0.000 0.477 247 P HA -0.188 nan 4.420 nan 0.000 0.216 247 P C 1.203 178.372 177.300 -0.217 0.000 1.150 247 P CA 1.330 64.283 63.100 -0.245 0.000 0.837 247 P CB 0.251 31.916 31.700 -0.058 0.000 0.786 248 S N -1.312 114.295 115.700 -0.154 0.000 2.447 248 S HA -0.124 4.345 4.470 -0.001 0.000 0.233 248 S C 2.056 176.597 174.600 -0.099 0.000 1.006 248 S CA 1.311 59.459 58.200 -0.086 0.000 0.957 248 S CB -1.364 61.842 63.200 0.010 0.000 0.773 248 S HN 0.236 nan 8.310 nan 0.000 0.507 249 E N 1.227 121.323 120.200 -0.174 0.000 2.268 249 E HA 0.075 4.425 4.350 -0.001 0.000 0.195 249 E C 2.041 178.554 176.600 -0.145 0.000 0.995 249 E CA 1.248 57.556 56.400 -0.154 0.000 0.836 249 E CB -1.098 28.473 29.700 -0.216 0.000 0.763 249 E HN 0.573 nan 8.360 nan 0.000 0.491 250 V N 0.179 119.969 119.914 -0.207 0.000 2.346 250 V HA -0.116 4.004 4.120 -0.001 0.000 0.244 250 V C 2.514 178.552 176.094 -0.094 0.000 1.037 250 V CA 1.261 63.493 62.300 -0.113 0.000 1.029 250 V CB -0.345 31.423 31.823 -0.092 0.000 0.663 250 V HN 0.441 nan 8.190 nan 0.000 0.454 251 L N 0.811 121.921 121.223 -0.189 0.000 2.187 251 L HA -0.122 4.218 4.340 -0.001 0.000 0.213 251 L C 2.531 179.222 176.870 -0.298 0.000 1.100 251 L CA 2.076 56.716 54.840 -0.334 0.000 0.765 251 L CB -1.177 40.545 42.059 -0.562 0.000 0.904 251 L HN 0.308 nan 8.230 nan 0.000 0.437 252 A N -1.269 121.480 122.820 -0.118 0.000 1.897 252 A HA -0.238 4.082 4.320 -0.001 0.000 0.215 252 A C 2.275 179.870 177.584 0.018 0.000 1.181 252 A CA 1.510 53.559 52.037 0.020 0.000 0.620 252 A CB -0.764 18.276 19.000 0.067 0.000 0.821 252 A HN 0.540 nan 8.150 nan 0.000 0.443 253 H N -0.373 118.657 119.070 -0.066 0.000 2.321 253 H HA -0.097 4.459 4.556 -0.001 0.000 0.300 253 H C 1.654 176.951 175.328 -0.051 0.000 1.087 253 H CA 2.048 58.066 56.048 -0.050 0.000 1.319 253 H CB -0.253 29.475 29.762 -0.056 0.000 1.379 253 H HN 0.313 nan 8.280 nan 0.000 0.501 254 I N 0.983 121.478 120.570 -0.126 0.000 2.208 254 I HA -0.273 3.896 4.170 -0.001 0.000 0.245 254 I C 2.347 178.368 176.117 -0.160 0.000 1.097 254 I CA 1.514 62.708 61.300 -0.177 0.000 1.363 254 I CB -0.815 37.095 38.000 -0.151 0.000 1.051 254 I HN 0.432 nan 8.210 nan 0.000 0.413 255 N N 0.827 119.456 118.700 -0.119 0.000 2.058 255 N HA -0.238 4.501 4.740 -0.001 0.000 0.191 255 N C 2.119 177.603 175.510 -0.044 0.000 1.037 255 N CA 1.638 54.662 53.050 -0.042 0.000 0.848 255 N CB -0.221 38.299 38.487 0.055 0.000 1.021 255 N HN 0.293 nan 8.380 nan 0.000 0.422 256 R N -0.481 119.976 120.500 -0.071 0.000 2.096 256 R HA -0.047 4.293 4.340 -0.001 0.000 0.235 256 R C 2.081 178.323 176.300 -0.097 0.000 1.127 256 R CA 1.585 57.644 56.100 -0.067 0.000 0.968 256 R CB -0.709 29.557 30.300 -0.056 0.000 0.861 256 R HN 0.330 nan 8.270 nan 0.000 0.440 257 G N 0.948 109.642 108.800 -0.176 0.000 2.422 257 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.218 257 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.218 257 G C 1.423 176.282 174.900 -0.069 0.000 1.146 257 G CA 0.602 45.619 45.100 -0.138 0.000 0.769 257 G HN 0.257 nan 8.290 nan 0.000 0.547 258 L N 0.542 121.730 121.223 -0.058 0.000 2.179 258 L HA 0.064 4.404 4.340 -0.001 0.000 0.208 258 L C 2.655 179.520 176.870 -0.008 0.000 1.096 258 L CA 0.478 55.305 54.840 -0.020 0.000 0.779 258 L CB -0.423 41.635 42.059 -0.001 0.000 0.922 258 L HN 0.356 nan 8.230 nan 0.000 0.443 259 I N -2.907 117.655 120.570 -0.014 0.000 2.756 259 I HA -0.110 4.060 4.170 -0.001 0.000 0.262 259 I C 1.062 177.171 176.117 -0.013 0.000 1.225 259 I CA 1.134 62.430 61.300 -0.008 0.000 1.472 259 I CB -0.671 37.326 38.000 -0.006 0.000 1.094 259 I HN 0.061 nan 8.210 nan 0.000 0.454 260 N N 1.635 120.324 118.700 -0.018 0.000 3.188 260 N HA 0.064 4.804 4.740 -0.001 0.000 0.279 260 N C 0.583 176.080 175.510 -0.021 0.000 1.213 260 N CA 0.472 53.510 53.050 -0.019 0.000 1.138 260 N CB -0.753 37.723 38.487 -0.019 0.000 1.417 260 N HN 0.323 nan 8.380 nan 0.000 0.526 261 T N 0.151 114.694 114.554 -0.019 0.000 4.107 261 T HA -0.224 4.125 4.350 -0.001 0.000 0.332 261 T C -0.083 174.601 174.700 -0.027 0.000 0.795 261 T CA 0.881 62.968 62.100 -0.021 0.000 1.900 261 T CB -0.875 67.978 68.868 -0.025 0.000 1.940 261 T HN 0.316 nan 8.240 nan 0.000 0.832 262 K N 1.699 122.085 120.400 -0.023 0.000 2.408 262 K HA 0.321 4.640 4.320 -0.001 0.000 0.231 262 K C 1.736 178.323 176.600 -0.022 0.000 1.261 262 K CA 0.025 56.294 56.287 -0.030 0.000 1.193 262 K CB -1.036 31.449 32.500 -0.024 0.000 1.431 262 K HN 0.735 nan 8.250 nan 0.000 0.243 263 L N -0.993 120.209 121.223 -0.035 0.000 5.174 263 L HA -0.350 3.990 4.340 -0.001 0.000 0.420 263 L C 1.168 178.044 176.870 0.010 0.000 0.973 263 L CA 0.736 55.559 54.840 -0.029 0.000 1.381 263 L CB -2.091 39.946 42.059 -0.037 0.000 1.819 263 L HN 0.693 nan 8.230 nan 0.000 0.645 264 G N -0.761 108.051 108.800 0.020 0.000 2.228 264 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.270 264 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.270 264 G C 0.380 175.354 174.900 0.124 0.000 0.976 264 G CA 0.914 46.041 45.100 0.045 0.000 0.636 264 G HN 0.357 nan 8.290 nan 0.000 0.542 265 K N 2.054 122.525 120.400 0.118 0.000 2.451 265 K HA 0.211 4.531 4.320 -0.001 0.000 0.280 265 K C 0.459 177.176 176.600 0.195 0.000 1.020 265 K CA 0.178 56.559 56.287 0.156 0.000 1.008 265 K CB 0.379 32.923 32.500 0.072 0.000 0.917 265 K HN 0.768 nan 8.250 nan 0.000 0.478 266 H N -0.498 118.590 119.070 0.031 0.000 2.472 266 H HA 0.453 5.009 4.556 -0.001 0.000 0.338 266 H C -0.494 174.858 175.328 0.040 0.000 1.133 266 H CA -1.227 54.840 56.048 0.032 0.000 1.216 266 H CB 0.736 30.520 29.762 0.037 0.000 1.497 266 H HN 0.080 nan 8.280 nan 0.000 0.500 267 V N 2.569 122.520 119.914 0.062 0.000 2.483 267 V HA 0.260 4.380 4.120 -0.001 0.000 0.295 267 V C 0.872 176.988 176.094 0.038 0.000 1.035 267 V CA -0.528 61.783 62.300 0.017 0.000 0.896 267 V CB 1.583 33.410 31.823 0.007 0.000 0.986 267 V HN 1.006 nan 8.190 nan 0.000 0.447 271 G N 0.598 109.432 108.800 0.055 0.000 2.448 271 G HA2 0.728 4.687 3.960 -0.001 0.000 0.285 271 G HA3 0.728 4.687 3.960 -0.001 0.000 0.285 271 G C -0.122 174.651 174.900 -0.213 0.000 1.176 271 G CA 0.043 45.106 45.100 -0.062 0.000 0.852 271 G HN 0.624 nan 8.290 nan 0.000 0.530 272 G N -1.445 107.014 108.800 -0.569 0.000 2.750 272 G HA2 0.541 4.501 3.960 -0.001 0.000 0.298 272 G HA3 0.541 4.501 3.960 -0.001 0.000 0.298 272 G C -1.810 172.731 174.900 -0.598 0.000 1.412 272 G CA -0.293 44.380 45.100 -0.712 0.000 1.078 272 G HN 1.278 nan 8.290 nan 0.000 0.573 273 V N 4.689 124.550 119.914 -0.088 0.000 2.483 273 V HA 0.781 4.900 4.120 -0.001 0.000 0.297 273 V C -0.215 175.980 176.094 0.169 0.000 1.027 273 V CA -1.001 61.339 62.300 0.067 0.000 0.855 273 V CB 1.126 33.028 31.823 0.130 0.000 0.995 273 V HN 0.848 nan 8.190 nan 0.000 0.424 274 I N 2.894 123.598 120.570 0.224 0.000 2.378 274 I HA 0.599 4.769 4.170 -0.001 0.000 0.291 274 I C -0.554 175.633 176.117 0.117 0.000 0.992 274 I CA -0.478 60.939 61.300 0.195 0.000 1.154 274 I CB 1.749 39.892 38.000 0.238 0.000 1.315 274 I HN 0.444 nan 8.210 nan 0.000 0.448 275 D N 6.733 127.183 120.400 0.084 0.000 2.339 275 D HA 0.238 4.877 4.640 -0.001 0.000 0.241 275 D C 1.122 177.446 176.300 0.040 0.000 1.183 275 D CA -0.203 53.827 54.000 0.050 0.000 0.859 275 D CB 1.458 42.282 40.800 0.041 0.000 1.067 275 D HN 0.687 nan 8.370 nan 0.000 0.484 276 L N 2.723 123.966 121.223 0.032 0.000 2.191 276 L HA -0.096 4.244 4.340 -0.001 0.000 0.212 276 L C 2.072 178.946 176.870 0.007 0.000 1.103 276 L CA 0.669 55.519 54.840 0.016 0.000 0.769 276 L CB -0.167 41.898 42.059 0.011 0.000 0.908 276 L HN 0.325 nan 8.230 nan 0.000 0.438 277 E N 1.076 121.283 120.200 0.011 0.000 2.230 277 E HA -0.105 4.244 4.350 -0.001 0.000 0.192 277 E C 1.817 178.422 176.600 0.009 0.000 0.987 277 E CA 0.781 57.186 56.400 0.007 0.000 0.841 277 E CB 0.212 29.916 29.700 0.008 0.000 0.783 277 E HN 0.598 nan 8.360 nan 0.000 0.481 278 K N -0.004 120.405 120.400 0.015 0.000 2.358 278 K HA 0.075 4.395 4.320 -0.001 0.000 0.200 278 K C 0.422 177.033 176.600 0.018 0.000 1.030 278 K CA 0.169 56.466 56.287 0.017 0.000 1.097 278 K CB 0.196 32.710 32.500 0.024 0.000 0.862 278 K HN -0.186 nan 8.250 nan 0.000 0.534 279 N N 0.942 119.651 118.700 0.015 0.000 2.780 279 N HA -0.171 4.568 4.740 -0.001 0.000 0.248 279 N C -1.676 173.849 175.510 0.024 0.000 1.102 279 N CA 0.920 53.976 53.050 0.010 0.000 0.697 279 N CB -1.475 37.012 38.487 -0.001 0.000 1.028 279 N HN 0.414 nan 8.380 nan 0.000 0.554 280 S N -0.162 115.564 115.700 0.044 0.000 2.513 280 S HA 0.709 5.178 4.470 -0.001 0.000 0.299 280 S C -0.722 173.939 174.600 0.100 0.000 1.087 280 S CA -0.850 57.389 58.200 0.066 0.000 1.012 280 S CB 1.113 64.353 63.200 0.067 0.000 1.044 280 S HN 0.324 nan 8.310 nan 0.000 0.485 281 L N 4.215 125.513 121.223 0.125 0.000 2.296 281 L HA 0.637 4.976 4.340 -0.001 0.000 0.286 281 L C -0.859 176.150 176.870 0.231 0.000 1.023 281 L CA -0.223 54.731 54.840 0.190 0.000 0.812 281 L CB 1.708 43.879 42.059 0.186 0.000 1.223 281 L HN 0.669 nan 8.230 nan 0.000 0.421 282 T N 4.514 119.206 114.554 0.231 0.000 2.963 282 T HA 0.323 4.672 4.350 -0.001 0.000 0.343 282 T C -0.770 174.059 174.700 0.216 0.000 1.146 282 T CA -0.198 62.031 62.100 0.215 0.000 1.016 282 T CB -0.072 68.883 68.868 0.145 0.000 1.046 282 T HN 0.469 nan 8.240 nan 0.000 0.496 283 Y N 0.929 121.264 120.300 0.058 0.000 2.361 283 Y HA 0.757 5.307 4.550 -0.001 0.000 0.332 283 Y C -0.003 175.914 175.900 0.027 0.000 1.101 283 Y CA -1.142 56.976 58.100 0.029 0.000 1.137 283 Y CB 1.292 39.807 38.460 0.093 0.000 1.207 283 Y HN 0.470 nan 8.280 nan 0.000 0.463 284 S N 5.493 121.150 115.700 -0.072 0.000 2.672 284 S HA 0.521 4.990 4.470 -0.001 0.000 0.291 284 S C -1.229 173.361 174.600 -0.018 0.000 1.145 284 S CA -0.729 57.393 58.200 -0.129 0.000 1.013 284 S CB 1.202 64.343 63.200 -0.099 0.000 1.017 284 S HN 0.956 nan 8.310 nan 0.000 0.487 285 I N 3.162 123.741 120.570 0.015 0.000 2.359 285 I HA 0.676 4.845 4.170 -0.001 0.000 0.294 285 I C 0.782 176.963 176.117 0.107 0.000 0.987 285 I CA -0.365 60.987 61.300 0.087 0.000 1.225 285 I CB 1.412 39.497 38.000 0.140 0.000 1.366 285 I HN 0.926 nan 8.210 nan 0.000 0.466 286 G N 5.175 114.032 108.800 0.095 0.000 3.228 286 G HA2 0.386 4.346 3.960 -0.001 0.000 0.245 286 G HA3 0.386 4.346 3.960 -0.001 0.000 0.245 286 G C 0.243 175.250 174.900 0.180 0.000 1.051 286 G CA 0.205 45.418 45.100 0.188 0.000 0.809 286 G HN 0.752 nan 8.290 nan 0.000 0.531 287 G N -2.546 106.328 108.800 0.124 0.000 2.600 287 G HA2 0.442 4.402 3.960 -0.001 0.000 0.303 287 G HA3 0.442 4.402 3.960 -0.001 0.000 0.303 287 G C 0.189 175.145 174.900 0.093 0.000 1.253 287 G CA 0.288 45.455 45.100 0.113 0.000 0.974 287 G HN 0.370 nan 8.290 nan 0.000 0.483 288 H N 0.256 119.374 119.070 0.080 0.000 2.548 288 H HA 0.398 4.954 4.556 -0.001 0.000 0.265 288 H C 1.437 176.788 175.328 0.039 0.000 0.969 288 H CA 0.622 56.703 56.048 0.054 0.000 1.155 288 H CB -0.458 29.334 29.762 0.051 0.000 1.394 288 H HN 0.555 nan 8.280 nan 0.000 0.570 289 L N -0.494 120.764 121.223 0.058 0.000 2.483 289 L HA 0.271 4.611 4.340 -0.001 0.000 0.277 289 L C -2.483 174.403 176.870 0.027 0.000 1.248 289 L CA -2.059 52.816 54.840 0.059 0.000 0.825 289 L CB -0.888 41.229 42.059 0.097 0.000 1.096 289 L HN 0.033 nan 8.230 nan 0.000 0.512 290 P HA 0.134 nan 4.420 nan 0.000 0.262 290 P C 0.210 177.477 177.300 -0.054 0.000 1.199 290 P CA -0.147 62.896 63.100 -0.096 0.000 0.763 290 P CB 0.347 32.032 31.700 -0.025 0.000 0.790 291 L N 5.398 126.454 121.223 -0.277 0.000 2.498 291 L HA 0.033 4.372 4.340 -0.001 0.000 0.293 291 L C -1.521 175.527 176.870 0.297 0.000 1.271 291 L CA -1.299 53.515 54.840 -0.043 0.000 0.831 291 L CB -0.774 41.212 42.059 -0.121 0.000 1.091 291 L HN 0.267 nan 8.230 nan 0.000 0.535 292 P HA 0.092 nan 4.420 nan 0.000 0.275 292 P C -0.803 176.764 177.300 0.445 0.000 1.227 292 P CA -0.205 63.129 63.100 0.390 0.000 0.781 292 P CB 1.096 32.933 31.700 0.227 0.000 0.906 293 V N 4.719 124.902 119.914 0.449 0.000 2.318 293 V HA 0.130 4.249 4.120 -0.001 0.000 0.271 293 V C 0.496 176.680 176.094 0.151 0.000 1.030 293 V CA -0.561 61.894 62.300 0.260 0.000 0.844 293 V CB 0.355 32.380 31.823 0.337 0.000 1.015 293 V HN 0.369 nan 8.190 nan 0.000 0.460 294 L N 3.667 124.936 121.223 0.077 0.000 2.312 294 L HA 0.765 5.105 4.340 -0.001 0.000 0.281 294 L C -0.833 176.097 176.870 0.099 0.000 1.070 294 L CA -0.121 54.750 54.840 0.052 0.000 0.805 294 L CB 0.815 42.868 42.059 -0.011 0.000 1.174 294 L HN 0.429 nan 8.230 nan 0.000 0.434 295 F N 4.238 124.155 119.950 -0.055 0.000 2.493 295 F HA 0.812 5.339 4.527 -0.001 0.000 0.329 295 F C -1.197 174.569 175.800 -0.057 0.000 1.126 295 F CA -0.780 57.187 58.000 -0.054 0.000 0.937 295 F CB 1.873 40.845 39.000 -0.047 0.000 1.146 295 F HN 0.330 nan 8.300 nan 0.000 0.442 296 V N 5.747 125.174 119.914 -0.811 0.000 2.462 296 V HA 0.302 4.421 4.120 -0.001 0.000 0.288 296 V C -0.973 174.665 176.094 -0.760 0.000 1.020 296 V CA -0.960 60.897 62.300 -0.740 0.000 0.857 296 V CB 1.210 32.833 31.823 -0.334 0.000 1.013 296 V HN 0.708 nan 8.190 nan 0.000 0.431 297 E N 3.432 123.114 120.200 -0.863 0.000 2.273 297 E HA -0.250 4.099 4.350 -0.001 0.000 0.177 297 E C 1.285 177.742 176.600 -0.239 0.000 1.511 297 E CA 1.143 57.297 56.400 -0.410 0.000 0.675 297 E CB -1.317 28.250 29.700 -0.222 0.000 1.094 297 E HN 1.686 nan 8.360 nan 0.000 0.348 298 G N 0.350 109.110 108.800 -0.067 0.000 2.168 298 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.263 298 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.263 298 G C 0.029 175.013 174.900 0.140 0.000 0.977 298 G CA 0.750 45.994 45.100 0.240 0.000 0.659 298 G HN 0.303 nan 8.290 nan 0.000 0.533 299 Q N -0.048 119.745 119.800 -0.012 0.000 2.339 299 Q HA 0.738 5.077 4.340 -0.001 0.000 0.268 299 Q C -0.026 175.988 176.000 0.024 0.000 1.027 299 Q CA 0.292 56.089 55.803 -0.009 0.000 0.759 299 Q CB 1.757 30.453 28.738 -0.071 0.000 1.244 299 Q HN 0.919 nan 8.270 nan 0.000 0.464 300 A N 1.118 123.984 122.820 0.076 0.000 2.356 300 A HA 1.017 5.336 4.320 -0.001 0.000 0.323 300 A C -0.224 177.326 177.584 -0.056 0.000 1.119 300 A CA -0.305 51.766 52.037 0.057 0.000 0.790 300 A CB 1.905 20.964 19.000 0.098 0.000 1.273 300 A HN 0.675 nan 8.150 nan 0.000 0.452 301 G N -0.428 108.315 108.800 -0.096 0.000 2.616 301 G HA2 0.511 4.470 3.960 -0.001 0.000 0.294 301 G HA3 0.511 4.470 3.960 -0.001 0.000 0.294 301 G C -1.582 173.248 174.900 -0.117 0.000 1.489 301 G CA -0.588 44.426 45.100 -0.144 0.000 0.836 301 G HN 0.488 nan 8.290 nan 0.000 0.527 302 Y N -0.301 120.024 120.300 0.043 0.000 2.330 302 Y HA 0.478 5.028 4.550 -0.001 0.000 0.341 302 Y C 1.067 176.992 175.900 0.042 0.000 1.278 302 Y CA -0.420 57.712 58.100 0.054 0.000 1.453 302 Y CB 0.847 39.345 38.460 0.063 0.000 1.342 302 Y HN 0.258 nan 8.280 nan 0.000 0.590 303 L N 2.265 123.630 121.223 0.237 0.000 2.265 303 L HA 0.365 4.705 4.340 -0.001 0.000 0.289 303 L C 0.460 177.484 176.870 0.256 0.000 1.033 303 L CA -0.751 54.164 54.840 0.125 0.000 0.814 303 L CB 0.500 42.438 42.059 -0.202 0.000 1.203 303 L HN 0.794 nan 8.230 nan 0.000 0.423 304 E N 2.958 123.297 120.200 0.233 0.000 2.558 304 E HA 0.448 4.798 4.350 -0.001 0.000 0.255 304 E C 0.352 177.098 176.600 0.243 0.000 0.968 304 E CA 0.510 57.032 56.400 0.204 0.000 0.939 304 E CB 0.576 30.366 29.700 0.150 0.000 0.921 304 E HN 0.835 nan 8.360 nan 0.000 0.477 305 G N 0.970 109.872 108.800 0.169 0.000 2.596 305 G HA2 0.551 4.511 3.960 -0.001 0.000 0.296 305 G HA3 0.551 4.511 3.960 -0.001 0.000 0.296 305 G C -0.693 174.253 174.900 0.077 0.000 1.513 305 G CA -0.231 44.938 45.100 0.115 0.000 0.851 305 G HN 0.656 nan 8.290 nan 0.000 0.548 311 G N 1.347 110.249 108.800 0.171 0.000 2.479 311 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.220 311 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.220 311 G C 1.035 176.000 174.900 0.108 0.000 1.115 311 G CA 1.626 46.796 45.100 0.116 0.000 0.757 311 G HN 1.233 nan 8.290 nan 0.000 0.560 312 L N -1.283 119.998 121.223 0.097 0.000 2.095 312 L HA 0.419 4.758 4.340 -0.001 0.000 0.204 312 L C 1.950 178.816 176.870 -0.006 0.000 1.080 312 L CA 0.472 55.309 54.840 -0.005 0.000 0.759 312 L CB -1.326 40.615 42.059 -0.196 0.000 0.914 312 L HN 0.105 nan 8.230 nan 0.000 0.439 313 F N 1.144 121.102 119.950 0.013 0.000 2.496 313 F HA 0.228 4.754 4.527 -0.001 0.000 0.344 313 F C 1.556 177.367 175.800 0.018 0.000 1.155 313 F CA 0.158 58.158 58.000 -0.001 0.000 1.302 313 F CB -0.174 38.815 39.000 -0.018 0.000 1.159 313 F HN 0.258 nan 8.300 nan 0.000 0.595 314 D N -0.532 119.866 120.400 -0.003 0.000 2.350 314 D HA 0.107 4.747 4.640 -0.001 0.000 0.213 314 D C -0.070 176.230 176.300 -0.000 0.000 1.031 314 D CA 0.775 54.777 54.000 0.003 0.000 0.861 314 D CB -0.060 40.736 40.800 -0.007 0.000 0.926 314 D HN 0.553 nan 8.370 nan 0.000 0.520 319 D N 1.132 121.564 120.400 0.053 0.000 2.424 319 D HA 0.298 4.937 4.640 -0.001 0.000 0.244 319 D C -0.686 175.574 176.300 -0.066 0.000 1.134 319 D CA -0.157 53.831 54.000 -0.019 0.000 0.881 319 D CB 0.867 41.643 40.800 -0.040 0.000 1.191 319 D HN 0.433 nan 8.370 nan 0.000 0.445 320 D N -0.899 119.447 120.400 -0.089 0.000 2.505 320 D HA 0.569 5.209 4.640 -0.001 0.000 0.249 320 D C -0.536 175.671 176.300 -0.156 0.000 1.082 320 D CA -0.910 53.005 54.000 -0.141 0.000 0.839 320 D CB 1.100 41.850 40.800 -0.083 0.000 1.317 320 D HN 0.605 nan 8.370 nan 0.000 0.497 321 R N 1.283 121.621 120.500 -0.270 0.000 2.628 321 R HA 0.631 4.971 4.340 -0.001 0.000 0.288 321 R C -0.687 175.625 176.300 0.021 0.000 0.980 321 R CA -0.774 55.237 56.100 -0.148 0.000 0.891 321 R CB 0.993 31.180 30.300 -0.188 0.000 1.188 321 R HN 0.422 nan 8.270 nan 0.000 0.450 325 L N 1.728 122.951 121.223 -0.000 0.000 2.365 325 L HA 0.526 4.866 4.340 -0.001 0.000 0.273 325 L C -2.394 174.455 176.870 -0.035 0.000 1.000 325 L CA -1.903 52.923 54.840 -0.023 0.000 0.819 325 L CB 1.938 43.981 42.059 -0.027 0.000 1.284 325 L HN 0.179 nan 8.230 nan 0.000 0.418 326 P HA 0.225 nan 4.420 nan 0.000 0.276 326 P C -2.016 175.246 177.300 -0.064 0.000 1.261 326 P CA -1.174 61.891 63.100 -0.059 0.000 0.800 326 P CB 0.089 31.743 31.700 -0.078 0.000 1.066 327 P HA -0.095 nan 4.420 nan 0.000 0.215 327 P C -0.006 177.250 177.300 -0.074 0.000 1.153 327 P CA 1.481 64.545 63.100 -0.061 0.000 0.853 327 P CB -0.078 31.590 31.700 -0.053 0.000 0.788 328 S N -0.709 114.940 115.700 -0.084 0.000 2.520 328 S HA 0.637 5.107 4.470 -0.001 0.000 0.324 328 S C -0.435 174.096 174.600 -0.115 0.000 1.069 328 S CA -1.021 57.124 58.200 -0.092 0.000 1.121 328 S CB -0.419 62.727 63.200 -0.089 0.000 0.971 328 S HN 0.173 nan 8.310 nan 0.000 0.463 329 F N -0.065 119.822 119.950 -0.104 0.000 2.599 329 F HA 0.871 5.398 4.527 -0.001 0.000 0.311 329 F C -0.062 175.690 175.800 -0.082 0.000 1.076 329 F CA -1.345 56.592 58.000 -0.105 0.000 0.937 329 F CB 1.676 40.613 39.000 -0.105 0.000 1.282 329 F HN 0.688 nan 8.300 nan 0.000 0.460 330 S N 2.579 118.257 115.700 -0.035 0.000 2.423 330 S HA 0.457 4.927 4.470 -0.001 0.000 0.213 330 S C -1.315 173.275 174.600 -0.015 0.000 1.131 330 S CA -0.283 57.908 58.200 -0.015 0.000 1.155 330 S CB 0.896 64.171 63.200 0.124 0.000 1.202 330 S HN 0.956 nan 8.310 nan 0.000 0.441 331 L N 2.844 124.002 121.223 -0.108 0.000 2.395 331 L HA 0.687 5.027 4.340 -0.001 0.000 0.269 331 L C -0.270 176.525 176.870 -0.124 0.000 1.133 331 L CA 0.608 55.394 54.840 -0.089 0.000 0.812 331 L CB 1.169 43.154 42.059 -0.124 0.000 1.125 331 L HN 0.523 nan 8.230 nan 0.000 0.452 332 S N 5.206 120.860 115.700 -0.076 0.000 2.733 332 S HA 0.567 5.037 4.470 -0.001 0.000 0.294 332 S C -0.672 173.683 174.600 -0.407 0.000 1.149 332 S CA -0.605 57.435 58.200 -0.266 0.000 1.034 332 S CB 0.893 63.968 63.200 -0.208 0.000 1.015 332 S HN 0.481 nan 8.310 nan 0.000 0.486 333 L N 3.453 124.425 121.223 -0.418 0.000 2.334 333 L HA 0.631 4.970 4.340 -0.001 0.000 0.277 333 L C -0.994 175.566 176.870 -0.517 0.000 1.075 333 L CA -0.367 54.335 54.840 -0.230 0.000 0.804 333 L CB 0.576 42.654 42.059 0.032 0.000 1.174 333 L HN 0.550 nan 8.230 nan 0.000 0.438 334 F N 0.111 120.147 119.950 0.144 0.000 2.588 334 F HA 0.462 4.988 4.527 -0.001 0.000 0.314 334 F C 0.462 176.332 175.800 0.116 0.000 1.069 334 F CA -0.482 57.592 58.000 0.122 0.000 0.931 334 F CB 2.158 41.227 39.000 0.115 0.000 1.260 334 F HN 0.364 nan 8.300 nan 0.000 0.465 335 S N -0.102 115.777 115.700 0.298 0.000 2.677 335 S HA 0.236 4.705 4.470 -0.001 0.000 0.290 335 S C 0.684 175.382 174.600 0.163 0.000 1.124 335 S CA -0.510 57.811 58.200 0.202 0.000 1.017 335 S CB 0.654 63.957 63.200 0.172 0.000 1.215 335 S HN 0.649 nan 8.310 nan 0.000 0.524 336 D N 1.060 121.533 120.400 0.122 0.000 2.117 336 D HA 0.058 4.698 4.640 -0.001 0.000 0.197 336 D C 1.043 177.387 176.300 0.072 0.000 0.987 336 D CA 1.063 55.115 54.000 0.087 0.000 0.829 336 D CB -1.112 39.732 40.800 0.073 0.000 0.961 336 D HN 0.547 nan 8.370 nan 0.000 0.460 337 G N 0.487 109.334 108.800 0.079 0.000 2.365 337 G HA2 0.412 4.371 3.960 -0.001 0.000 0.249 337 G HA3 0.412 4.371 3.960 -0.001 0.000 0.249 337 G C -0.103 174.826 174.900 0.049 0.000 1.288 337 G CA -0.281 44.854 45.100 0.058 0.000 0.887 337 G HN 0.113 nan 8.290 nan 0.000 0.524 338 I N 2.663 123.239 120.570 0.010 0.000 2.509 338 I HA 0.228 4.397 4.170 -0.001 0.000 0.293 338 I C 0.007 176.092 176.117 -0.053 0.000 1.020 338 I CA -1.164 60.119 61.300 -0.029 0.000 1.088 338 I CB 2.071 40.049 38.000 -0.037 0.000 1.267 338 I HN 0.188 nan 8.210 nan 0.000 0.430 339 L N 5.029 126.190 121.223 -0.102 0.000 2.525 339 L HA -0.046 4.293 4.340 -0.001 0.000 0.278 339 L C 1.390 178.211 176.870 -0.082 0.000 1.218 339 L CA 0.929 55.694 54.840 -0.124 0.000 0.878 339 L CB 0.273 42.209 42.059 -0.205 0.000 1.127 339 L HN 0.819 nan 8.230 nan 0.000 0.492 340 D N 3.606 123.970 120.400 -0.060 0.000 2.177 340 D HA -0.184 4.456 4.640 -0.001 0.000 0.189 340 D C 1.045 177.319 176.300 -0.043 0.000 1.002 340 D CA 1.378 55.353 54.000 -0.040 0.000 0.845 340 D CB 0.088 40.871 40.800 -0.028 0.000 0.960 340 D HN 0.343 nan 8.370 nan 0.000 0.447 347 L N 2.870 124.092 121.223 -0.002 0.000 2.464 347 L HA 0.448 4.788 4.340 -0.001 0.000 0.264 347 L C 1.996 178.866 176.870 -0.000 0.000 1.199 347 L CA -0.670 54.171 54.840 0.001 0.000 0.818 347 L CB 0.445 42.506 42.059 0.002 0.000 1.102 347 L HN 0.837 nan 8.230 nan 0.000 0.473 348 K N 0.788 121.189 120.400 0.002 0.000 2.296 348 K HA -0.093 4.227 4.320 -0.001 0.000 0.200 348 K C 1.242 177.842 176.600 0.001 0.000 1.048 348 K CA 1.117 57.404 56.287 0.001 0.000 0.966 348 K CB -0.025 32.477 32.500 0.003 0.000 0.754 348 K HN 0.775 nan 8.250 nan 0.000 0.466 349 E N 1.707 121.910 120.200 0.005 0.000 2.107 349 E HA -0.138 4.211 4.350 -0.001 0.000 0.191 349 E C 2.248 178.856 176.600 0.013 0.000 0.982 349 E CA 1.077 57.482 56.400 0.009 0.000 0.809 349 E CB -0.367 29.339 29.700 0.011 0.000 0.756 349 E HN 0.299 nan 8.360 nan 0.000 0.459 350 K N 1.408 121.812 120.400 0.007 0.000 2.148 350 K HA -0.101 4.219 4.320 -0.001 0.000 0.204 350 K C 1.832 178.432 176.600 -0.000 0.000 1.050 350 K CA 1.593 57.883 56.287 0.004 0.000 0.942 350 K CB -0.705 31.794 32.500 -0.002 0.000 0.724 350 K HN 0.232 nan 8.250 nan 0.000 0.446 351 E N -0.504 119.693 120.200 -0.005 0.000 2.482 351 E HA 0.211 4.561 4.350 -0.001 0.000 0.196 351 E C 1.756 178.352 176.600 -0.007 0.000 1.047 351 E CA 0.812 57.202 56.400 -0.016 0.000 0.869 351 E CB 0.033 29.720 29.700 -0.021 0.000 0.836 351 E HN 0.528 nan 8.360 nan 0.000 0.520 352 A N -0.742 122.090 122.820 0.020 0.000 2.095 352 A HA 0.088 4.408 4.320 -0.001 0.000 0.212 352 A C 1.971 179.660 177.584 0.175 0.000 1.162 352 A CA 0.696 52.769 52.037 0.060 0.000 0.753 352 A CB 0.198 19.210 19.000 0.021 0.000 0.840 352 A HN 0.173 nan 8.150 nan 0.000 0.468 353 S N -0.459 115.300 115.700 0.097 0.000 2.535 353 S HA 0.084 4.554 4.470 -0.001 0.000 0.214 353 S C 1.512 176.110 174.600 -0.004 0.000 0.980 353 S CA 0.411 58.656 58.200 0.076 0.000 0.907 353 S CB 0.063 63.292 63.200 0.047 0.000 0.790 353 S HN 0.462 nan 8.310 nan 0.000 0.510 354 L N 2.871 124.084 121.223 -0.018 0.000 2.072 354 L HA 0.130 4.470 4.340 -0.001 0.000 0.205 354 L C -1.386 175.419 176.870 -0.109 0.000 1.079 354 L CA 1.629 56.434 54.840 -0.060 0.000 0.752 354 L CB -1.087 40.936 42.059 -0.059 0.000 0.906 354 L HN 0.058 nan 8.230 nan 0.000 0.436 355 P HA -0.190 nan 4.420 nan 0.000 0.216 355 P C 1.207 178.344 177.300 -0.270 0.000 1.153 355 P CA 1.747 64.693 63.100 -0.256 0.000 0.848 355 P CB -0.179 31.307 31.700 -0.358 0.000 0.787 356 E N 0.022 120.031 120.200 -0.320 0.000 2.204 356 E HA -0.226 4.124 4.350 -0.001 0.000 0.195 356 E C 1.980 178.474 176.600 -0.178 0.000 0.990 356 E CA 0.977 57.170 56.400 -0.345 0.000 0.821 356 E CB -0.821 28.562 29.700 -0.529 0.000 0.750 356 E HN 0.303 nan 8.360 nan 0.000 0.477 357 Q N 0.424 120.140 119.800 -0.140 0.000 2.096 357 Q HA -0.027 4.313 4.340 -0.001 0.000 0.197 357 Q C 2.366 178.311 176.000 -0.093 0.000 0.964 357 Q CA 1.273 57.022 55.803 -0.091 0.000 0.838 357 Q CB 0.340 29.035 28.738 -0.071 0.000 0.906 357 Q HN 0.240 nan 8.270 nan 0.000 0.444 358 V N 0.679 120.526 119.914 -0.112 0.000 2.719 358 V HA -0.132 3.987 4.120 -0.001 0.000 0.252 358 V C 2.138 178.161 176.094 -0.120 0.000 1.065 358 V CA 1.391 63.625 62.300 -0.110 0.000 1.086 358 V CB -0.534 31.218 31.823 -0.118 0.000 0.700 358 V HN 0.306 nan 8.190 nan 0.000 0.467 359 A N 0.277 123.022 122.820 -0.124 0.000 1.902 359 A HA -0.087 4.232 4.320 -0.001 0.000 0.217 359 A C 2.410 179.863 177.584 -0.218 0.000 1.181 359 A CA 2.017 53.989 52.037 -0.108 0.000 0.623 359 A CB -0.650 18.335 19.000 -0.024 0.000 0.818 359 A HN 0.527 nan 8.150 nan 0.000 0.443 360 A N -0.013 122.700 122.820 -0.177 0.000 1.832 360 A HA 0.184 4.504 4.320 -0.001 0.000 0.214 360 A C 2.565 180.021 177.584 -0.214 0.000 1.200 360 A CA 2.237 54.148 52.037 -0.211 0.000 0.610 360 A CB -1.352 17.659 19.000 0.018 0.000 0.842 360 A HN 1.185 nan 8.150 nan 0.000 0.444 361 A N -0.459 122.292 122.820 -0.116 0.000 1.958 361 A HA 0.165 4.484 4.320 -0.001 0.000 0.221 361 A C 1.600 179.115 177.584 -0.115 0.000 1.178 361 A CA 1.739 53.722 52.037 -0.090 0.000 0.642 361 A CB -1.376 17.584 19.000 -0.067 0.000 0.816 361 A HN 0.979 nan 8.150 nan 0.000 0.453 362 G N -1.678 107.035 108.800 -0.144 0.000 2.451 362 G HA2 0.474 4.434 3.960 -0.001 0.000 0.303 362 G HA3 0.474 4.434 3.960 -0.001 0.000 0.303 362 G C 0.393 175.174 174.900 -0.197 0.000 1.166 362 G CA -0.095 44.924 45.100 -0.135 0.000 0.884 362 G HN 0.751 nan 8.290 nan 0.000 0.514 363 G N -0.069 108.643 108.800 -0.147 0.000 2.254 363 G HA2 0.293 4.253 3.960 -0.001 0.000 0.253 363 G HA3 0.293 4.253 3.960 -0.001 0.000 0.253 363 G C 1.008 175.797 174.900 -0.184 0.000 1.246 363 G CA 0.169 45.173 45.100 -0.161 0.000 0.946 363 G HN 0.531 nan 8.290 nan 0.000 0.474 364 T N 2.971 117.356 114.554 -0.283 0.000 3.025 364 T HA -0.072 4.278 4.350 -0.001 0.000 0.270 364 T C 1.339 175.968 174.700 -0.118 0.000 1.126 364 T CA 0.318 62.273 62.100 -0.243 0.000 1.105 364 T CB -0.211 68.480 68.868 -0.296 0.000 0.884 364 T HN 0.225 nan 8.240 nan 0.000 0.522 365 L N 1.752 122.919 121.223 -0.094 0.000 2.499 365 L HA 0.080 4.419 4.340 -0.001 0.000 0.281 365 L C 1.659 178.501 176.870 -0.047 0.000 1.234 365 L CA 0.409 55.209 54.840 -0.067 0.000 0.839 365 L CB 0.232 42.260 42.059 -0.053 0.000 1.104 365 L HN 0.007 nan 8.230 nan 0.000 0.500 366 D N 0.570 120.940 120.400 -0.050 0.000 2.269 366 D HA -0.076 4.563 4.640 -0.001 0.000 0.208 366 D C 1.917 178.206 176.300 -0.019 0.000 0.963 366 D CA 1.174 55.155 54.000 -0.031 0.000 0.864 366 D CB 0.165 40.931 40.800 -0.056 0.000 0.936 366 D HN 0.679 nan 8.370 nan 0.000 0.505 367 G N 0.472 109.255 108.800 -0.029 0.000 2.442 367 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.219 367 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.219 367 G C 1.457 176.354 174.900 -0.005 0.000 1.141 367 G CA 0.950 46.036 45.100 -0.024 0.000 0.763 367 G HN 0.374 nan 8.290 nan 0.000 0.554 368 L N 0.214 121.440 121.223 0.005 0.000 2.156 368 L HA 0.180 4.520 4.340 -0.001 0.000 0.208 368 L C 2.570 179.502 176.870 0.103 0.000 1.095 368 L CA 1.277 56.134 54.840 0.029 0.000 0.770 368 L CB -0.269 41.791 42.059 0.001 0.000 0.914 368 L HN 0.005 nan 8.230 nan 0.000 0.439 369 R N -0.029 120.550 120.500 0.132 0.000 2.100 369 R HA -0.003 4.337 4.340 -0.001 0.000 0.220 369 R C 2.071 178.472 176.300 0.168 0.000 1.091 369 R CA 1.290 57.590 56.100 0.334 0.000 0.986 369 R CB -1.088 29.392 30.300 0.301 0.000 0.888 369 R HN 0.715 nan 8.270 nan 0.000 0.444 370 Q N 0.565 120.361 119.800 -0.006 0.000 2.181 370 Q HA -0.083 4.256 4.340 -0.001 0.000 0.205 370 Q C 1.702 177.603 176.000 -0.165 0.000 0.980 370 Q CA 1.748 57.470 55.803 -0.135 0.000 0.862 370 Q CB -0.569 28.109 28.738 -0.101 0.000 0.905 370 Q HN 0.031 nan 8.270 nan 0.000 0.429 371 V N 1.529 121.410 119.914 -0.054 0.000 2.427 371 V HA -0.125 3.994 4.120 -0.001 0.000 0.248 371 V C 1.280 177.360 176.094 -0.023 0.000 1.051 371 V CA 1.088 63.368 62.300 -0.032 0.000 1.048 371 V CB -1.016 30.817 31.823 0.017 0.000 0.666 371 V HN 0.525 nan 8.190 nan 0.000 0.456 372 F N 1.672 121.612 119.950 -0.016 0.000 2.557 372 F HA 0.545 5.072 4.527 -0.001 0.000 0.384 372 F C 0.372 176.165 175.800 -0.012 0.000 1.057 372 F CA -0.077 57.916 58.000 -0.012 0.000 1.169 372 F CB -0.044 38.953 39.000 -0.005 0.000 1.070 372 F HN -0.046 nan 8.300 nan 0.000 0.554 373 G N 7.510 116.304 108.800 -0.010 0.000 2.704 373 G HA2 0.485 4.445 3.960 -0.001 0.000 0.279 373 G HA3 0.485 4.445 3.960 -0.001 0.000 0.279 373 G C -1.028 173.887 174.900 0.026 0.000 1.510 373 G CA -1.014 44.036 45.100 -0.084 0.000 1.144 373 G HN 1.094 nan 8.290 nan 0.000 0.564 374 L N 1.306 122.572 121.223 0.072 0.000 2.453 374 L HA 0.846 5.185 4.340 -0.001 0.000 0.261 374 L C 0.898 177.774 176.870 0.010 0.000 1.179 374 L CA -0.976 53.897 54.840 0.054 0.000 0.813 374 L CB 0.789 42.893 42.059 0.075 0.000 1.110 374 L HN 0.516 nan 8.230 nan 0.000 0.466 375 A N 1.493 124.315 122.820 0.003 0.000 2.566 375 A HA 0.193 4.512 4.320 -0.001 0.000 0.245 375 A C 1.352 178.920 177.584 -0.026 0.000 1.056 375 A CA 0.648 52.678 52.037 -0.013 0.000 0.757 375 A CB -0.856 18.139 19.000 -0.008 0.000 0.979 375 A HN 1.077 nan 8.150 nan 0.000 0.508 376 N N 2.041 120.714 118.700 -0.046 0.000 2.132 376 N HA -0.218 4.522 4.740 -0.001 0.000 0.191 376 N C 1.720 177.184 175.510 -0.078 0.000 1.015 376 N CA 1.954 54.959 53.050 -0.074 0.000 0.864 376 N CB -0.597 37.828 38.487 -0.104 0.000 1.006 376 N HN 0.877 nan 8.380 nan 0.000 0.430 377 L N 0.532 121.721 121.223 -0.057 0.000 2.042 377 L HA 0.192 4.532 4.340 -0.001 0.000 0.210 377 L C 1.758 178.609 176.870 -0.030 0.000 1.076 377 L CA 1.127 55.942 54.840 -0.043 0.000 0.749 377 L CB -0.938 41.108 42.059 -0.021 0.000 0.893 377 L HN 0.541 nan 8.230 nan 0.000 0.432 378 A N -0.124 122.683 122.820 -0.021 0.000 2.546 378 A HA 0.468 4.788 4.320 -0.001 0.000 0.243 378 A C 0.368 177.939 177.584 -0.022 0.000 1.063 378 A CA 0.626 52.656 52.037 -0.013 0.000 0.757 378 A CB -0.533 18.466 19.000 -0.001 0.000 0.991 378 A HN 0.557 nan 8.150 nan 0.000 0.503 382 D N 2.460 122.775 120.400 -0.143 0.000 2.525 382 D HA -0.022 4.618 4.640 -0.001 0.000 0.235 382 D C -0.153 176.118 176.300 -0.049 0.000 1.137 382 D CA 0.823 54.769 54.000 -0.091 0.000 0.868 382 D CB 0.657 41.459 40.800 0.002 0.000 1.180 382 D HN 0.118 nan 8.370 nan 0.000 0.465 383 D N 2.070 122.459 120.400 -0.017 0.000 2.478 383 D HA -0.005 4.635 4.640 -0.001 0.000 0.234 383 D C 0.312 176.654 176.300 0.070 0.000 1.154 383 D CA 0.322 54.343 54.000 0.034 0.000 0.874 383 D CB 0.816 41.665 40.800 0.081 0.000 1.198 383 D HN 0.271 nan 8.370 nan 0.000 0.455 384 I N 0.627 121.249 120.570 0.088 0.000 2.406 384 I HA 0.512 4.682 4.170 -0.001 0.000 0.290 384 I C -1.194 175.012 176.117 0.148 0.000 0.999 384 I CA -0.517 60.865 61.300 0.137 0.000 1.124 384 I CB 1.287 39.395 38.000 0.180 0.000 1.289 384 I HN 0.398 nan 8.210 nan 0.000 0.441 385 A N 7.352 130.271 122.820 0.165 0.000 2.547 385 A HA 0.825 5.144 4.320 -0.001 0.000 0.297 385 A C -2.021 175.649 177.584 0.143 0.000 1.056 385 A CA -0.553 51.572 52.037 0.146 0.000 0.688 385 A CB 1.309 20.382 19.000 0.122 0.000 1.282 385 A HN 0.993 nan 8.150 nan 0.000 0.400 386 L N 0.080 121.366 121.223 0.104 0.000 2.445 386 L HA 0.961 5.300 4.340 -0.001 0.000 0.262 386 L C -1.213 175.638 176.870 -0.031 0.000 0.974 386 L CA -0.854 53.979 54.840 -0.012 0.000 0.822 386 L CB 1.730 43.767 42.059 -0.037 0.000 1.339 386 L HN 0.684 nan 8.230 nan 0.000 0.409 387 L N 3.105 124.262 121.223 -0.110 0.000 2.341 387 L HA 0.878 5.218 4.340 -0.001 0.000 0.278 387 L C -1.217 175.544 176.870 -0.182 0.000 1.005 387 L CA -0.412 54.384 54.840 -0.073 0.000 0.818 387 L CB 2.041 44.101 42.059 0.003 0.000 1.259 387 L HN 0.529 nan 8.230 nan 0.000 0.418 388 V N 6.135 125.945 119.914 -0.173 0.000 2.407 388 V HA 0.463 4.583 4.120 -0.001 0.000 0.291 388 V C -0.723 175.178 176.094 -0.322 0.000 1.018 388 V CA -0.545 61.620 62.300 -0.225 0.000 0.842 388 V CB 1.500 33.221 31.823 -0.170 0.000 0.996 388 V HN 0.678 nan 8.190 nan 0.000 0.426 389 L N 6.200 127.169 121.223 -0.425 0.000 2.298 389 L HA 0.819 5.159 4.340 -0.001 0.000 0.284 389 L C 0.139 176.730 176.870 -0.466 0.000 1.013 389 L CA 0.318 54.745 54.840 -0.688 0.000 0.824 389 L CB 1.544 43.048 42.059 -0.925 0.000 1.221 389 L HN 0.770 nan 8.230 nan 0.000 0.418 390 S N 4.937 120.378 115.700 -0.431 0.000 2.568 390 S HA 0.870 5.340 4.470 -0.001 0.000 0.293 390 S C -0.664 173.781 174.600 -0.258 0.000 1.089 390 S CA -0.930 57.111 58.200 -0.265 0.000 0.945 390 S CB 2.217 65.311 63.200 -0.177 0.000 1.077 390 S HN 0.799 nan 8.310 nan 0.000 0.485 391 R N 1.556 121.950 120.500 -0.177 0.000 2.522 391 R HA 0.497 4.836 4.340 -0.001 0.000 0.273 391 R C -1.871 174.366 176.300 -0.105 0.000 1.133 391 R CA -0.232 55.775 56.100 -0.154 0.000 0.969 391 R CB 0.953 31.155 30.300 -0.164 0.000 1.235 391 R HN 1.098 nan 8.270 nan 0.000 0.433 392 N N 0.000 118.647 118.700 -0.089 0.000 1.763 392 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 392 N CA 0.000 53.010 53.050 -0.066 0.000 0.885 392 N CB 0.000 38.455 38.487 -0.054 0.000 1.341 392 N HN 0.000 nan 8.380 nan 0.000 0.667