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 1chd_1_A DATA FIRST_RESID 152 DATA SEQUENCE LLSSEKLIAI GASTGGTEAI RHVLQPLPLS SPAVIITQHM PPGFTRSFAE DATA SEQUENCE RLNKLCQISV KEAEDGERVL PGHAYIAPGD KHMELARSGA NYQIKIHDGP DATA SEQUENCE PVNRHRPSVD VLFHSVAKHA GRNAVGVILT GMGNDGAAGM LAMYQAGAWT DATA SEQUENCE IAQNEASCVV FGMPREAINM GGVSEVVDLS QVSQQMLAKI SAGQAIRI 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 152 L HA 0.000 nan 4.340 nan 0.000 0.249 152 L C 0.000 176.875 176.870 0.008 0.000 1.165 152 L CA 0.000 54.845 54.840 0.008 0.000 0.813 152 L CB 0.000 42.065 42.059 0.009 0.000 0.961 153 L N 0.777 122.008 121.223 0.014 0.000 2.325 153 L HA 0.324 4.663 4.340 -0.001 0.000 0.279 153 L C 1.425 178.305 176.870 0.016 0.000 1.054 153 L CA 0.594 55.442 54.840 0.014 0.000 0.804 153 L CB 1.484 43.555 42.059 0.020 0.000 1.200 153 L HN 0.221 nan 8.230 nan 0.000 0.436 154 S N -0.865 114.843 115.700 0.012 0.000 2.522 154 S HA 0.058 4.528 4.470 -0.001 0.000 0.227 154 S C 0.528 175.139 174.600 0.018 0.000 0.986 154 S CA 0.228 58.435 58.200 0.012 0.000 0.929 154 S CB -0.378 62.826 63.200 0.007 0.000 0.769 154 S HN 0.648 nan 8.310 nan 0.000 0.529 155 S N 0.114 115.830 115.700 0.027 0.000 2.569 155 S HA 0.524 4.993 4.470 -0.001 0.000 0.280 155 S C -1.125 173.513 174.600 0.062 0.000 1.111 155 S CA -0.975 57.250 58.200 0.041 0.000 0.887 155 S CB 1.734 64.960 63.200 0.044 0.000 1.095 155 S HN 0.294 nan 8.310 nan 0.000 0.476 156 E N 1.062 121.317 120.200 0.092 0.000 2.257 156 E HA 0.275 4.624 4.350 -0.001 0.000 0.278 156 E C -0.678 176.021 176.600 0.166 0.000 1.049 156 E CA -0.134 56.349 56.400 0.139 0.000 0.876 156 E CB 0.413 30.227 29.700 0.189 0.000 1.035 156 E HN 0.442 nan 8.360 nan 0.000 0.419 157 K N 3.399 123.860 120.400 0.102 0.000 2.352 157 K HA 0.571 4.890 4.320 -0.001 0.000 0.240 157 K C -0.977 175.631 176.600 0.013 0.000 1.017 157 K CA -0.974 55.347 56.287 0.055 0.000 0.851 157 K CB 1.409 33.933 32.500 0.039 0.000 1.261 157 K HN 0.407 nan 8.250 nan 0.000 0.451 158 L N -2.084 119.120 121.223 -0.032 0.000 2.568 158 L HA 0.652 4.991 4.340 -0.001 0.000 0.257 158 L C -1.295 175.562 176.870 -0.021 0.000 1.024 158 L CA -0.863 53.953 54.840 -0.040 0.000 0.854 158 L CB 0.862 42.849 42.059 -0.120 0.000 1.460 158 L HN 0.500 nan 8.230 nan 0.000 0.409 159 I N 1.044 121.619 120.570 0.009 0.000 2.465 159 I HA 0.850 5.019 4.170 -0.001 0.000 0.291 159 I C -0.236 175.912 176.117 0.053 0.000 1.014 159 I CA -0.698 60.620 61.300 0.029 0.000 1.093 159 I CB 2.026 40.055 38.000 0.049 0.000 1.267 159 I HN 0.907 nan 8.210 nan 0.000 0.431 160 A N 7.599 130.453 122.820 0.057 0.000 2.331 160 A HA 0.891 5.210 4.320 -0.001 0.000 0.320 160 A C -0.739 177.009 177.584 0.273 0.000 1.138 160 A CA -0.441 51.696 52.037 0.166 0.000 0.790 160 A CB 0.700 19.815 19.000 0.191 0.000 1.206 160 A HN 0.652 nan 8.150 nan 0.000 0.470 161 I N 1.749 122.498 120.570 0.298 0.000 2.569 161 I HA 0.636 4.805 4.170 -0.001 0.000 0.296 161 I C 0.503 176.727 176.117 0.179 0.000 1.028 161 I CA -0.676 60.785 61.300 0.269 0.000 1.082 161 I CB 2.597 40.692 38.000 0.157 0.000 1.264 161 I HN 0.720 nan 8.210 nan 0.000 0.429 162 G N 3.569 112.429 108.800 0.100 0.000 2.542 162 G HA2 0.858 4.818 3.960 -0.001 0.000 0.311 162 G HA3 0.858 4.818 3.960 -0.001 0.000 0.311 162 G C -1.431 173.394 174.900 -0.126 0.000 1.298 162 G CA -0.530 44.465 45.100 -0.175 0.000 0.973 162 G HN 0.870 nan 8.290 nan 0.000 0.487 163 A N 0.728 123.418 122.820 -0.217 0.000 2.601 163 A HA 0.909 5.228 4.320 -0.001 0.000 0.291 163 A C -0.162 177.217 177.584 -0.342 0.000 1.075 163 A CA 0.309 52.229 52.037 -0.195 0.000 0.671 163 A CB 1.377 20.342 19.000 -0.058 0.000 1.277 163 A HN 1.728 nan 8.150 nan 0.000 0.417 164 S N -0.985 114.565 115.700 -0.250 0.000 4.174 164 S HA 0.511 4.981 4.470 -0.001 0.000 0.210 164 S C -0.099 174.453 174.600 -0.080 0.000 1.163 164 S CA 0.732 58.806 58.200 -0.209 0.000 1.560 164 S CB 0.101 63.157 63.200 -0.241 0.000 1.473 164 S HN 1.224 nan 8.310 nan 0.000 0.742 165 T N 1.913 116.446 114.554 -0.035 0.000 2.831 165 T HA 0.452 4.801 4.350 -0.001 0.000 0.291 165 T C 1.121 175.812 174.700 -0.014 0.000 0.981 165 T CA 1.054 63.146 62.100 -0.014 0.000 1.174 165 T CB -0.117 68.755 68.868 0.006 0.000 0.929 165 T HN 1.497 nan 8.240 nan 0.000 0.532 166 G N 2.998 111.787 108.800 -0.017 0.000 2.217 166 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.246 166 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.246 166 G C 1.280 176.176 174.900 -0.008 0.000 0.990 166 G CA 0.309 45.405 45.100 -0.007 0.000 0.627 166 G HN 1.065 nan 8.290 nan 0.000 0.522 167 G N 0.573 109.357 108.800 -0.027 0.000 2.432 167 G HA2 0.019 3.979 3.960 -0.001 0.000 0.219 167 G HA3 0.019 3.979 3.960 -0.001 0.000 0.219 167 G C 1.939 176.850 174.900 0.018 0.000 1.135 167 G CA 2.646 47.742 45.100 -0.008 0.000 0.767 167 G HN 1.497 nan 8.290 nan 0.000 0.550 168 T N -0.506 113.997 114.554 -0.086 0.000 2.746 168 T HA -0.071 4.278 4.350 -0.001 0.000 0.267 168 T C 2.006 176.788 174.700 0.137 0.000 1.039 168 T CA 1.685 63.725 62.100 -0.100 0.000 1.142 168 T CB -0.279 68.359 68.868 -0.383 0.000 0.866 168 T HN 0.489 nan 8.240 nan 0.000 0.444 169 E N 1.612 121.857 120.200 0.077 0.000 2.112 169 E HA 0.192 4.542 4.350 -0.001 0.000 0.190 169 E C 2.670 179.345 176.600 0.126 0.000 0.979 169 E CA 0.753 57.212 56.400 0.099 0.000 0.814 169 E CB -0.355 29.377 29.700 0.054 0.000 0.762 169 E HN 0.653 nan 8.360 nan 0.000 0.460 170 A N 1.468 124.351 122.820 0.105 0.000 1.858 170 A HA -0.180 4.140 4.320 -0.001 0.000 0.216 170 A C 2.225 179.907 177.584 0.163 0.000 1.190 170 A CA 1.160 53.269 52.037 0.119 0.000 0.617 170 A CB -0.668 18.381 19.000 0.082 0.000 0.827 170 A HN 0.136 nan 8.150 nan 0.000 0.443 171 I N -1.035 119.641 120.570 0.176 0.000 2.264 171 I HA -0.243 3.926 4.170 -0.001 0.000 0.248 171 I C 2.763 178.966 176.117 0.144 0.000 1.111 171 I CA 1.225 62.634 61.300 0.181 0.000 1.382 171 I CB -0.274 37.891 38.000 0.274 0.000 1.060 171 I HN 0.281 nan 8.210 nan 0.000 0.418 172 R N 0.282 120.887 120.500 0.175 0.000 2.081 172 R HA -0.233 4.106 4.340 -0.001 0.000 0.235 172 R C 2.267 178.620 176.300 0.087 0.000 1.131 172 R CA 1.855 58.023 56.100 0.113 0.000 0.960 172 R CB -0.647 29.739 30.300 0.143 0.000 0.856 172 R HN 0.420 nan 8.270 nan 0.000 0.436 173 H N -0.162 118.939 119.070 0.051 0.000 2.353 173 H HA -0.038 4.518 4.556 -0.001 0.000 0.300 173 H C 1.967 177.313 175.328 0.031 0.000 1.090 173 H CA 2.050 58.120 56.048 0.036 0.000 1.327 173 H CB 0.027 29.811 29.762 0.037 0.000 1.383 173 H HN -0.052 nan 8.280 nan 0.000 0.508 174 V N 0.370 120.317 119.914 0.055 0.000 2.427 174 V HA -0.199 3.921 4.120 -0.001 0.000 0.248 174 V C 2.384 178.456 176.094 -0.036 0.000 1.051 174 V CA 1.655 63.965 62.300 0.015 0.000 1.048 174 V CB -0.379 31.492 31.823 0.081 0.000 0.666 174 V HN 0.424 nan 8.190 nan 0.000 0.456 175 L N -1.065 120.139 121.223 -0.032 0.000 2.270 175 L HA -0.074 4.265 4.340 -0.001 0.000 0.210 175 L C 2.473 179.299 176.870 -0.073 0.000 1.104 175 L CA 0.789 55.600 54.840 -0.047 0.000 0.804 175 L CB -0.489 41.540 42.059 -0.049 0.000 0.937 175 L HN 0.318 nan 8.230 nan 0.000 0.450 176 Q N 0.698 120.442 119.800 -0.094 0.000 2.077 176 Q HA -0.191 4.148 4.340 -0.001 0.000 0.206 176 Q C -0.587 175.359 176.000 -0.090 0.000 0.989 176 Q CA 2.197 57.944 55.803 -0.095 0.000 0.853 176 Q CB -0.633 28.039 28.738 -0.110 0.000 0.907 176 Q HN 0.364 nan 8.270 nan 0.000 0.418 177 P HA -0.066 nan 4.420 nan 0.000 0.230 177 P C -0.434 176.833 177.300 -0.056 0.000 1.158 177 P CA 0.703 63.756 63.100 -0.078 0.000 0.769 177 P CB -0.077 31.570 31.700 -0.088 0.000 0.807 178 L N 2.626 123.817 121.223 -0.053 0.000 2.410 178 L HA 0.231 4.571 4.340 -0.001 0.000 0.273 178 L C -1.836 175.010 176.870 -0.041 0.000 1.144 178 L CA -1.708 53.108 54.840 -0.040 0.000 0.863 178 L CB 0.029 42.067 42.059 -0.035 0.000 1.140 178 L HN -0.056 nan 8.230 nan 0.000 0.463 179 P HA 0.170 nan 4.420 nan 0.000 0.281 179 P C 0.589 177.871 177.300 -0.030 0.000 1.281 179 P CA -0.700 62.381 63.100 -0.032 0.000 0.811 179 P CB 1.307 32.993 31.700 -0.023 0.000 1.154 180 L N 0.508 121.712 121.223 -0.032 0.000 2.261 180 L HA -0.150 4.189 4.340 -0.001 0.000 0.216 180 L C 2.306 179.174 176.870 -0.003 0.000 1.114 180 L CA 2.168 56.991 54.840 -0.028 0.000 0.777 180 L CB -1.817 40.225 42.059 -0.029 0.000 0.910 180 L HN 0.441 nan 8.230 nan 0.000 0.440 181 S N -3.209 112.491 115.700 0.001 0.000 2.603 181 S HA 0.101 4.571 4.470 -0.001 0.000 0.220 181 S C 1.030 175.641 174.600 0.019 0.000 0.967 181 S CA -0.310 57.898 58.200 0.012 0.000 0.920 181 S CB -0.421 62.783 63.200 0.007 0.000 0.773 181 S HN 0.262 nan 8.310 nan 0.000 0.529 182 S N 3.984 119.693 115.700 0.015 0.000 2.579 182 S HA 0.346 4.815 4.470 -0.001 0.000 0.275 182 S C -2.287 172.338 174.600 0.042 0.000 1.345 182 S CA -0.819 57.394 58.200 0.020 0.000 1.031 182 S CB 0.314 63.519 63.200 0.009 0.000 0.892 182 S HN 0.286 nan 8.310 nan 0.000 0.529 183 P HA 0.193 nan 4.420 nan 0.000 0.271 183 P C -0.860 176.488 177.300 0.080 0.000 1.233 183 P CA -0.332 62.802 63.100 0.058 0.000 0.789 183 P CB 0.291 32.016 31.700 0.042 0.000 0.951 184 A N 1.366 124.249 122.820 0.105 0.000 2.445 184 A HA 0.369 4.689 4.320 -0.001 0.000 0.242 184 A C -0.314 177.348 177.584 0.131 0.000 1.075 184 A CA -0.000 52.134 52.037 0.162 0.000 0.777 184 A CB -0.207 18.908 19.000 0.191 0.000 1.013 184 A HN 0.349 nan 8.150 nan 0.000 0.493 185 V N 3.437 123.455 119.914 0.174 0.000 2.448 185 V HA 0.470 4.590 4.120 -0.001 0.000 0.295 185 V C -0.154 176.064 176.094 0.206 0.000 1.025 185 V CA -0.251 62.130 62.300 0.136 0.000 0.859 185 V CB 1.177 33.050 31.823 0.083 0.000 0.988 185 V HN 0.775 nan 8.190 nan 0.000 0.431 186 I N 3.315 123.983 120.570 0.163 0.000 2.406 186 I HA 0.761 4.930 4.170 -0.001 0.000 0.290 186 I C -0.930 175.280 176.117 0.155 0.000 0.999 186 I CA -0.506 60.901 61.300 0.178 0.000 1.124 186 I CB 1.594 39.657 38.000 0.106 0.000 1.289 186 I HN 0.407 nan 8.210 nan 0.000 0.441 187 I N 4.678 125.336 120.570 0.146 0.000 2.545 187 I HA 0.426 4.595 4.170 -0.001 0.000 0.292 187 I C -0.362 175.816 176.117 0.102 0.000 1.040 187 I CA -0.489 60.884 61.300 0.123 0.000 1.068 187 I CB 2.458 40.528 38.000 0.115 0.000 1.251 187 I HN 0.553 nan 8.210 nan 0.000 0.424 188 T N 4.341 118.926 114.554 0.051 0.000 2.842 188 T HA 0.334 4.684 4.350 -0.001 0.000 0.308 188 T C -0.606 174.090 174.700 -0.006 0.000 1.041 188 T CA -0.446 61.669 62.100 0.025 0.000 0.964 188 T CB 0.931 69.784 68.868 -0.025 0.000 0.972 188 T HN 0.469 nan 8.240 nan 0.000 0.460 189 Q N 2.764 122.604 119.800 0.067 0.000 2.322 189 Q HA 0.275 4.614 4.340 -0.001 0.000 0.265 189 Q C -0.798 175.249 176.000 0.078 0.000 0.985 189 Q CA -0.458 55.369 55.803 0.041 0.000 0.849 189 Q CB 0.534 29.362 28.738 0.150 0.000 1.274 189 Q HN 0.707 nan 8.270 nan 0.000 0.449 190 H N 5.129 124.148 119.070 -0.084 0.000 2.975 190 H HA 0.392 4.947 4.556 -0.001 0.000 0.303 190 H C -0.020 175.265 175.328 -0.070 0.000 1.023 190 H CA 0.292 56.282 56.048 -0.097 0.000 1.473 190 H CB 0.250 29.901 29.762 -0.186 0.000 1.498 190 H HN 0.711 nan 8.280 nan 0.000 0.549 191 M N 1.268 120.897 119.600 0.050 0.000 2.918 191 M HA 0.369 4.849 4.480 -0.001 0.000 0.272 191 M C -3.237 172.997 176.300 -0.109 0.000 1.082 191 M CA -2.153 53.117 55.300 -0.051 0.000 0.799 191 M CB 1.367 33.969 32.600 0.004 0.000 1.659 191 M HN 0.138 nan 8.290 nan 0.000 0.533 192 P HA 0.402 nan 4.420 nan 0.000 0.272 192 P C -2.614 174.639 177.300 -0.078 0.000 1.230 192 P CA -0.477 62.455 63.100 -0.279 0.000 0.788 192 P CB -0.403 30.917 31.700 -0.633 0.000 0.949 193 P HA 0.002 nan 4.420 nan 0.000 0.269 193 P C 1.003 178.375 177.300 0.121 0.000 1.217 193 P CA 0.835 63.958 63.100 0.038 0.000 0.783 193 P CB 0.163 31.870 31.700 0.012 0.000 0.898 194 G N 0.610 109.495 108.800 0.142 0.000 3.444 194 G HA2 -0.392 3.567 3.960 -0.001 0.000 0.222 194 G HA3 -0.392 3.567 3.960 -0.001 0.000 0.222 194 G C 1.030 176.081 174.900 0.251 0.000 1.358 194 G CA 0.396 45.604 45.100 0.180 0.000 0.880 194 G HN 0.397 nan 8.290 nan 0.000 0.555 195 F N 2.698 122.671 119.950 0.038 0.000 2.161 195 F HA -0.051 4.475 4.527 -0.001 0.000 0.300 195 F C 3.186 179.047 175.800 0.102 0.000 1.089 195 F CA 2.607 60.634 58.000 0.046 0.000 1.282 195 F CB -1.032 37.974 39.000 0.011 0.000 1.010 195 F HN 0.493 nan 8.300 nan 0.000 0.485 196 T N -1.901 112.834 114.554 0.301 0.000 2.833 196 T HA -0.215 4.134 4.350 -0.001 0.000 0.269 196 T C 2.147 176.971 174.700 0.206 0.000 1.054 196 T CA 1.277 63.538 62.100 0.268 0.000 1.135 196 T CB -0.483 68.502 68.868 0.196 0.000 0.869 196 T HN 0.265 nan 8.240 nan 0.000 0.466 197 R N 0.935 121.524 120.500 0.148 0.000 2.075 197 R HA -0.012 4.327 4.340 -0.001 0.000 0.232 197 R C 2.596 178.944 176.300 0.080 0.000 1.126 197 R CA 1.487 57.643 56.100 0.093 0.000 0.963 197 R CB -0.421 29.923 30.300 0.073 0.000 0.858 197 R HN 0.399 nan 8.270 nan 0.000 0.435 198 S N 0.500 116.252 115.700 0.087 0.000 2.368 198 S HA -0.135 4.334 4.470 -0.001 0.000 0.225 198 S C 1.414 176.084 174.600 0.118 0.000 1.030 198 S CA 1.130 59.359 58.200 0.050 0.000 0.999 198 S CB -0.397 62.780 63.200 -0.039 0.000 0.844 198 S HN 0.354 nan 8.310 nan 0.000 0.459 199 F N 2.811 122.755 119.950 -0.010 0.000 2.134 199 F HA -0.030 4.496 4.527 -0.001 0.000 0.299 199 F C 2.317 178.117 175.800 0.000 0.000 1.097 199 F CA 0.663 58.665 58.000 0.003 0.000 1.264 199 F CB -1.086 37.938 39.000 0.041 0.000 1.001 199 F HN 0.165 nan 8.300 nan 0.000 0.479 200 A N 0.237 123.010 122.820 -0.077 0.000 1.877 200 A HA -0.208 4.111 4.320 -0.001 0.000 0.216 200 A C 2.143 179.645 177.584 -0.135 0.000 1.186 200 A CA 1.857 53.781 52.037 -0.189 0.000 0.620 200 A CB -0.912 18.038 19.000 -0.083 0.000 0.822 200 A HN 0.537 nan 8.150 nan 0.000 0.443 201 E N -0.926 119.241 120.200 -0.055 0.000 2.077 201 E HA -0.212 4.138 4.350 -0.001 0.000 0.193 201 E C 2.262 178.835 176.600 -0.046 0.000 0.989 201 E CA 1.276 57.649 56.400 -0.045 0.000 0.800 201 E CB -0.150 29.540 29.700 -0.017 0.000 0.746 201 E HN 0.532 nan 8.360 nan 0.000 0.452 202 R N 1.159 121.647 120.500 -0.021 0.000 2.070 202 R HA -0.118 4.222 4.340 -0.001 0.000 0.233 202 R C 2.193 178.469 176.300 -0.040 0.000 1.137 202 R CA 1.228 57.327 56.100 -0.000 0.000 0.945 202 R CB -0.417 29.929 30.300 0.077 0.000 0.845 202 R HN 0.132 nan 8.270 nan 0.000 0.430 203 L N 0.339 121.493 121.223 -0.116 0.000 2.046 203 L HA -0.179 4.161 4.340 -0.001 0.000 0.208 203 L C 2.228 179.019 176.870 -0.133 0.000 1.077 203 L CA 1.653 56.396 54.840 -0.161 0.000 0.747 203 L CB -0.645 41.212 42.059 -0.337 0.000 0.896 203 L HN 0.344 nan 8.230 nan 0.000 0.432 204 N N 0.522 119.140 118.700 -0.136 0.000 2.137 204 N HA -0.221 4.518 4.740 -0.001 0.000 0.190 204 N C 1.691 177.149 175.510 -0.086 0.000 1.017 204 N CA 1.479 54.458 53.050 -0.118 0.000 0.859 204 N CB 0.023 38.446 38.487 -0.106 0.000 1.002 204 N HN 0.203 nan 8.380 nan 0.000 0.428 205 K N -0.458 119.903 120.400 -0.065 0.000 2.283 205 K HA -0.025 4.295 4.320 -0.001 0.000 0.202 205 K C 1.485 178.059 176.600 -0.044 0.000 1.048 205 K CA 0.791 57.049 56.287 -0.048 0.000 0.948 205 K CB 0.052 32.533 32.500 -0.033 0.000 0.742 205 K HN 0.325 nan 8.250 nan 0.000 0.458 206 L N -0.248 120.946 121.223 -0.048 0.000 2.515 206 L HA 0.090 4.429 4.340 -0.001 0.000 0.223 206 L C 0.996 177.836 176.870 -0.050 0.000 1.079 206 L CA -0.239 54.578 54.840 -0.039 0.000 0.857 206 L CB 0.241 42.285 42.059 -0.025 0.000 1.050 206 L HN 0.047 nan 8.230 nan 0.000 0.476 207 C N -0.212 119.047 119.300 -0.070 0.000 2.362 207 C HA 0.173 4.633 4.460 -0.001 0.000 0.363 207 C C 1.819 176.761 174.990 -0.081 0.000 1.220 207 C CA -0.522 58.449 59.018 -0.078 0.000 2.379 207 C CB 1.690 29.371 27.740 -0.099 0.000 2.351 207 C HN 0.402 nan 8.230 nan 0.000 0.582 208 Q N 0.536 120.289 119.800 -0.079 0.000 2.089 208 Q HA 0.029 4.368 4.340 -0.001 0.000 0.195 208 Q C 0.765 176.701 176.000 -0.106 0.000 0.963 208 Q CA 0.886 56.642 55.803 -0.078 0.000 0.834 208 Q CB -0.093 28.607 28.738 -0.063 0.000 0.906 208 Q HN 0.821 nan 8.270 nan 0.000 0.452 209 I N -0.518 119.982 120.570 -0.118 0.000 3.060 209 I HA 0.079 4.248 4.170 -0.001 0.000 0.285 209 I C -0.181 175.798 176.117 -0.231 0.000 1.190 209 I CA -0.442 60.756 61.300 -0.169 0.000 1.363 209 I CB 0.603 38.520 38.000 -0.139 0.000 1.396 209 I HN -0.205 nan 8.210 nan 0.000 0.607 210 S N 3.241 118.713 115.700 -0.380 0.000 2.499 210 S HA 0.428 4.897 4.470 -0.001 0.000 0.275 210 S C -0.155 174.250 174.600 -0.326 0.000 1.257 210 S CA -0.687 57.276 58.200 -0.394 0.000 1.050 210 S CB 1.036 63.868 63.200 -0.614 0.000 0.937 210 S HN 0.424 nan 8.310 nan 0.000 0.490 211 V N 4.987 124.759 119.914 -0.236 0.000 2.495 211 V HA 0.635 4.754 4.120 -0.001 0.000 0.298 211 V C -0.058 175.924 176.094 -0.188 0.000 1.031 211 V CA -0.773 61.387 62.300 -0.233 0.000 0.871 211 V CB 1.319 33.007 31.823 -0.226 0.000 0.988 211 V HN 0.941 nan 8.190 nan 0.000 0.432 212 K N 2.312 122.596 120.400 -0.193 0.000 2.536 212 K HA 0.612 4.931 4.320 -0.001 0.000 0.269 212 K C -0.927 175.648 176.600 -0.042 0.000 0.965 212 K CA -0.900 55.327 56.287 -0.100 0.000 0.860 212 K CB 2.653 35.117 32.500 -0.060 0.000 1.423 212 K HN 0.530 nan 8.250 nan 0.000 0.438 213 E N 1.235 121.444 120.200 0.014 0.000 2.344 213 E HA 0.239 4.588 4.350 -0.001 0.000 0.270 213 E C -0.431 176.233 176.600 0.107 0.000 1.021 213 E CA -0.388 56.049 56.400 0.062 0.000 0.887 213 E CB 0.906 30.645 29.700 0.065 0.000 0.997 213 E HN 0.626 nan 8.360 nan 0.000 0.429 214 A N 4.784 127.697 122.820 0.155 0.000 2.483 214 A HA 0.087 4.406 4.320 -0.001 0.000 0.238 214 A C -0.240 177.417 177.584 0.121 0.000 1.070 214 A CA 0.202 52.359 52.037 0.200 0.000 0.770 214 A CB 0.369 19.478 19.000 0.182 0.000 1.008 214 A HN 0.759 nan 8.150 nan 0.000 0.497 215 E N 0.597 120.864 120.200 0.111 0.000 2.238 215 E HA 0.280 4.629 4.350 -0.001 0.000 0.267 215 E C -1.337 175.288 176.600 0.042 0.000 0.887 215 E CA -0.808 55.633 56.400 0.069 0.000 0.769 215 E CB 1.692 31.432 29.700 0.067 0.000 1.187 215 E HN 0.754 nan 8.360 nan 0.000 0.416 216 D N 0.717 121.138 120.400 0.036 0.000 2.493 216 D HA 0.112 4.751 4.640 -0.001 0.000 0.240 216 D C 1.126 177.435 176.300 0.015 0.000 1.142 216 D CA 2.069 56.086 54.000 0.027 0.000 0.872 216 D CB 0.471 41.293 40.800 0.036 0.000 1.173 216 D HN 0.622 nan 8.370 nan 0.000 0.467 217 G N 2.776 111.577 108.800 0.002 0.000 2.212 217 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.266 217 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.266 217 G C 0.304 175.192 174.900 -0.020 0.000 0.978 217 G CA 0.719 45.814 45.100 -0.008 0.000 0.632 217 G HN 0.802 nan 8.290 nan 0.000 0.537 218 E N 0.472 120.660 120.200 -0.020 0.000 2.408 218 E HA 0.441 4.790 4.350 -0.001 0.000 0.259 218 E C 0.553 177.108 176.600 -0.075 0.000 1.110 218 E CA -0.601 55.784 56.400 -0.025 0.000 0.929 218 E CB 0.816 30.526 29.700 0.016 0.000 0.971 218 E HN 0.484 nan 8.360 nan 0.000 0.438 219 R N 1.480 121.940 120.500 -0.067 0.000 2.539 219 R HA 0.163 4.503 4.340 -0.001 0.000 0.275 219 R C -0.869 175.331 176.300 -0.166 0.000 1.077 219 R CA -0.538 55.512 56.100 -0.083 0.000 1.097 219 R CB 0.896 31.169 30.300 -0.046 0.000 1.018 219 R HN 0.481 nan 8.270 nan 0.000 0.483 220 V N 6.851 126.656 119.914 -0.181 0.000 2.372 220 V HA 0.179 4.298 4.120 -0.001 0.000 0.261 220 V C 0.171 176.239 176.094 -0.045 0.000 1.055 220 V CA -0.118 61.999 62.300 -0.304 0.000 0.930 220 V CB 0.501 32.164 31.823 -0.266 0.000 1.031 220 V HN 0.596 nan 8.190 nan 0.000 0.479 221 L N 7.561 128.817 121.223 0.055 0.000 2.344 221 L HA 0.552 4.891 4.340 -0.001 0.000 0.272 221 L C -2.276 174.727 176.870 0.222 0.000 1.035 221 L CA -2.065 52.819 54.840 0.074 0.000 0.807 221 L CB 1.696 43.673 42.059 -0.136 0.000 1.237 221 L HN 0.369 nan 8.230 nan 0.000 0.442 222 P HA 0.106 nan 4.420 nan 0.000 0.270 222 P C 0.582 178.029 177.300 0.245 0.000 1.223 222 P CA 0.230 63.437 63.100 0.178 0.000 0.785 222 P CB 0.650 32.421 31.700 0.118 0.000 0.923 223 G N -0.250 108.638 108.800 0.147 0.000 2.168 223 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.257 223 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.257 223 G C -0.186 174.676 174.900 -0.063 0.000 0.997 223 G CA 0.234 45.364 45.100 0.050 0.000 0.708 223 G HN 0.692 nan 8.290 nan 0.000 0.520 224 H N -0.621 118.432 119.070 -0.028 0.000 2.821 224 H HA 0.773 5.328 4.556 -0.001 0.000 0.373 224 H C 0.092 175.301 175.328 -0.199 0.000 1.165 224 H CA 0.202 56.146 56.048 -0.173 0.000 1.154 224 H CB 2.066 31.662 29.762 -0.278 0.000 1.765 224 H HN 0.692 nan 8.280 nan 0.000 0.549 225 A N 2.030 124.692 122.820 -0.263 0.000 2.343 225 A HA 0.594 4.913 4.320 -0.001 0.000 0.308 225 A C -1.729 175.635 177.584 -0.367 0.000 1.092 225 A CA -0.617 51.318 52.037 -0.170 0.000 0.751 225 A CB 0.452 19.383 19.000 -0.115 0.000 1.203 225 A HN 0.589 nan 8.150 nan 0.000 0.452 226 Y N 2.052 122.371 120.300 0.033 0.000 2.328 226 Y HA 0.546 5.095 4.550 -0.001 0.000 0.337 226 Y C 0.095 176.010 175.900 0.024 0.000 0.966 226 Y CA -0.510 57.608 58.100 0.030 0.000 1.136 226 Y CB 1.470 39.950 38.460 0.034 0.000 1.170 226 Y HN 0.503 nan 8.280 nan 0.000 0.470 227 I N 3.431 124.069 120.570 0.114 0.000 2.336 227 I HA 0.478 4.648 4.170 -0.001 0.000 0.292 227 I C 0.258 176.451 176.117 0.128 0.000 0.991 227 I CA -0.982 60.382 61.300 0.106 0.000 1.227 227 I CB 1.276 39.314 38.000 0.063 0.000 1.366 227 I HN 0.727 nan 8.210 nan 0.000 0.466 228 A N 8.656 131.549 122.820 0.122 0.000 2.540 228 A HA 0.328 4.648 4.320 -0.001 0.000 0.239 228 A C -2.368 175.269 177.584 0.087 0.000 1.061 228 A CA -0.809 51.284 52.037 0.094 0.000 0.758 228 A CB -0.656 18.392 19.000 0.080 0.000 0.991 228 A HN 0.399 nan 8.150 nan 0.000 0.502 229 P HA 0.258 nan 4.420 nan 0.000 0.276 229 P C 0.521 177.840 177.300 0.031 0.000 1.230 229 P CA 0.252 63.385 63.100 0.055 0.000 0.776 229 P CB 0.675 32.399 31.700 0.040 0.000 0.888 230 G N 1.649 110.474 108.800 0.042 0.000 2.432 230 G HA2 0.146 4.105 3.960 -0.001 0.000 0.239 230 G HA3 0.146 4.105 3.960 -0.001 0.000 0.239 230 G C 0.248 175.128 174.900 -0.035 0.000 1.291 230 G CA 0.066 45.171 45.100 0.008 0.000 0.863 230 G HN 0.654 nan 8.290 nan 0.000 0.560 231 D N -1.069 119.284 120.400 -0.077 0.000 3.012 231 D HA -0.152 4.487 4.640 -0.001 0.000 0.222 231 D C 0.338 176.547 176.300 -0.151 0.000 1.167 231 D CA 1.623 55.554 54.000 -0.114 0.000 0.854 231 D CB -0.938 39.815 40.800 -0.078 0.000 1.107 231 D HN 0.638 nan 8.370 nan 0.000 0.421 232 K N -0.573 119.718 120.400 -0.181 0.000 2.508 232 K HA 0.386 4.706 4.320 -0.001 0.000 0.260 232 K C -0.694 175.737 176.600 -0.281 0.000 0.949 232 K CA -0.895 55.269 56.287 -0.205 0.000 0.834 232 K CB 1.669 34.116 32.500 -0.088 0.000 1.365 232 K HN 0.054 nan 8.250 nan 0.000 0.437 233 H N 1.530 120.460 119.070 -0.234 0.000 2.472 233 H HA 0.316 4.871 4.556 -0.001 0.000 0.335 233 H C -0.717 174.438 175.328 -0.287 0.000 1.136 233 H CA -0.195 55.659 56.048 -0.323 0.000 1.264 233 H CB 1.578 30.948 29.762 -0.653 0.000 1.486 233 H HN 0.420 nan 8.280 nan 0.000 0.517 234 M N 2.448 122.050 119.600 0.005 0.000 2.311 234 M HA 0.329 4.808 4.480 -0.001 0.000 0.325 234 M C -1.143 175.192 176.300 0.058 0.000 1.061 234 M CA -0.344 54.969 55.300 0.022 0.000 0.957 234 M CB 1.592 34.220 32.600 0.046 0.000 1.646 234 M HN 0.589 nan 8.290 nan 0.000 0.434 235 E N 2.643 122.891 120.200 0.079 0.000 2.369 235 E HA 0.460 4.809 4.350 -0.001 0.000 0.270 235 E C -1.812 174.829 176.600 0.068 0.000 0.909 235 E CA -1.019 55.450 56.400 0.115 0.000 0.775 235 E CB 3.023 32.834 29.700 0.186 0.000 1.270 235 E HN 0.623 nan 8.360 nan 0.000 0.445 236 L N 1.440 122.708 121.223 0.075 0.000 2.334 236 L HA 0.711 5.051 4.340 -0.001 0.000 0.277 236 L C -0.927 175.918 176.870 -0.042 0.000 1.075 236 L CA 0.128 54.972 54.840 0.006 0.000 0.804 236 L CB 1.104 43.163 42.059 -0.001 0.000 1.174 236 L HN 0.693 nan 8.230 nan 0.000 0.438 237 A N 4.337 127.068 122.820 -0.148 0.000 2.552 237 A HA 0.912 5.231 4.320 -0.001 0.000 0.288 237 A C -1.248 176.152 177.584 -0.308 0.000 1.193 237 A CA -0.805 50.997 52.037 -0.392 0.000 0.713 237 A CB 1.400 20.297 19.000 -0.172 0.000 1.305 237 A HN 0.667 nan 8.150 nan 0.000 0.424 238 R N -0.116 120.164 120.500 -0.366 0.000 2.510 238 R HA 0.541 4.880 4.340 -0.001 0.000 0.294 238 R C -1.349 174.890 176.300 -0.101 0.000 1.056 238 R CA 0.205 56.208 56.100 -0.163 0.000 0.918 238 R CB 1.769 32.004 30.300 -0.107 0.000 1.187 238 R HN 0.795 nan 8.270 nan 0.000 0.437 239 S N 3.526 119.175 115.700 -0.085 0.000 2.461 239 S HA 0.556 5.025 4.470 -0.001 0.000 0.322 239 S C 0.760 175.320 174.600 -0.068 0.000 1.063 239 S CA 0.546 58.711 58.200 -0.058 0.000 1.120 239 S CB 0.554 63.728 63.200 -0.043 0.000 0.968 239 S HN 1.012 nan 8.310 nan 0.000 0.467 240 G N 4.678 113.444 108.800 -0.056 0.000 2.634 240 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.318 240 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.318 240 G C 1.090 175.931 174.900 -0.098 0.000 1.207 240 G CA 0.444 45.508 45.100 -0.060 0.000 0.987 240 G HN 1.664 nan 8.290 nan 0.000 0.547 241 A N 0.382 123.145 122.820 -0.096 0.000 2.208 241 A HA 0.338 4.657 4.320 -0.001 0.000 0.209 241 A C 0.979 178.463 177.584 -0.167 0.000 1.161 241 A CA 1.179 53.142 52.037 -0.122 0.000 0.782 241 A CB -0.181 18.772 19.000 -0.078 0.000 0.816 241 A HN 0.580 nan 8.150 nan 0.000 0.477 242 N N -0.573 118.035 118.700 -0.152 0.000 2.314 242 N HA 0.392 5.131 4.740 -0.001 0.000 0.304 242 N C -1.640 173.783 175.510 -0.146 0.000 1.073 242 N CA -0.321 52.647 53.050 -0.137 0.000 0.822 242 N CB 1.003 39.451 38.487 -0.066 0.000 1.280 242 N HN 0.125 nan 8.380 nan 0.000 0.489 243 Y N 1.076 121.338 120.300 -0.063 0.000 2.309 243 Y HA 0.191 4.740 4.550 -0.001 0.000 0.327 243 Y C 0.790 176.616 175.900 -0.123 0.000 1.172 243 Y CA 0.262 58.308 58.100 -0.090 0.000 1.280 243 Y CB 0.779 39.195 38.460 -0.072 0.000 1.234 243 Y HN 0.287 nan 8.280 nan 0.000 0.512 244 Q N 1.803 121.627 119.800 0.039 0.000 2.501 244 Q HA 0.506 4.846 4.340 -0.001 0.000 0.288 244 Q C -1.368 174.579 176.000 -0.088 0.000 1.051 244 Q CA -1.076 54.693 55.803 -0.056 0.000 0.788 244 Q CB 2.613 31.321 28.738 -0.050 0.000 1.469 244 Q HN 0.424 nan 8.270 nan 0.000 0.416 245 I N 1.697 122.197 120.570 -0.117 0.000 2.472 245 I HA 0.293 4.462 4.170 -0.001 0.000 0.290 245 I C -0.145 175.956 176.117 -0.027 0.000 1.016 245 I CA 0.050 61.295 61.300 -0.092 0.000 1.348 245 I CB 0.899 38.838 38.000 -0.102 0.000 1.417 245 I HN 0.473 nan 8.210 nan 0.000 0.521 246 K N 6.633 127.039 120.400 0.010 0.000 2.463 246 K HA 0.498 4.817 4.320 -0.001 0.000 0.255 246 K C -1.489 175.160 176.600 0.081 0.000 0.942 246 K CA -0.584 55.737 56.287 0.056 0.000 0.814 246 K CB 1.576 34.123 32.500 0.079 0.000 1.122 246 K HN 0.361 nan 8.250 nan 0.000 0.425 247 I N 5.027 125.644 120.570 0.079 0.000 2.377 247 I HA 0.330 4.500 4.170 -0.001 0.000 0.293 247 I C -0.262 175.928 176.117 0.122 0.000 0.987 247 I CA -0.499 60.834 61.300 0.055 0.000 1.185 247 I CB 1.010 39.032 38.000 0.037 0.000 1.341 247 I HN 0.820 nan 8.210 nan 0.000 0.455 248 H N 2.529 121.653 119.070 0.091 0.000 3.016 248 H HA 0.504 5.059 4.556 -0.001 0.000 0.362 248 H C -1.246 174.144 175.328 0.104 0.000 1.233 248 H CA -0.837 55.266 56.048 0.091 0.000 1.124 248 H CB 1.217 31.035 29.762 0.094 0.000 1.850 248 H HN 0.353 nan 8.280 nan 0.000 0.549 249 D N 1.692 122.251 120.400 0.266 0.000 2.587 249 D HA 0.184 4.824 4.640 -0.001 0.000 0.233 249 D C 0.883 177.339 176.300 0.260 0.000 1.213 249 D CA 0.133 54.231 54.000 0.164 0.000 0.827 249 D CB 0.192 41.045 40.800 0.087 0.000 1.006 249 D HN 0.773 nan 8.370 nan 0.000 0.490 250 G N 2.072 111.210 108.800 0.563 0.000 2.699 250 G HA2 0.212 4.171 3.960 -0.001 0.000 0.246 250 G HA3 0.212 4.171 3.960 -0.001 0.000 0.246 250 G C -2.267 172.849 174.900 0.360 0.000 1.219 250 G CA -0.697 44.648 45.100 0.408 0.000 0.866 250 G HN -0.019 nan 8.290 nan 0.000 0.572 251 P HA 0.186 nan 4.420 nan 0.000 0.269 251 P C -2.463 175.027 177.300 0.317 0.000 1.215 251 P CA -1.081 62.130 63.100 0.184 0.000 0.780 251 P CB -0.087 31.672 31.700 0.099 0.000 0.898 252 P HA 0.065 nan 4.420 nan 0.000 0.269 252 P C -0.674 176.726 177.300 0.167 0.000 1.215 252 P CA 0.311 63.530 63.100 0.198 0.000 0.780 252 P CB 0.323 32.039 31.700 0.027 0.000 0.898 253 V N 3.798 123.823 119.914 0.185 0.000 2.487 253 V HA 0.276 4.395 4.120 -0.001 0.000 0.298 253 V C 0.272 176.434 176.094 0.113 0.000 1.028 253 V CA -0.590 61.774 62.300 0.107 0.000 0.860 253 V CB 1.012 32.877 31.823 0.070 0.000 0.991 253 V HN 0.679 nan 8.190 nan 0.000 0.427 254 N N 4.366 123.110 118.700 0.073 0.000 2.747 254 N HA -0.187 4.552 4.740 -0.001 0.000 0.249 254 N C 0.511 176.033 175.510 0.020 0.000 1.107 254 N CA 0.795 53.896 53.050 0.084 0.000 0.707 254 N CB -0.535 38.043 38.487 0.152 0.000 1.054 254 N HN 0.835 nan 8.380 nan 0.000 0.555 255 R N -2.587 117.859 120.500 -0.090 0.000 3.776 255 R HA -0.198 4.141 4.340 -0.001 0.000 0.312 255 R C -0.559 175.403 176.300 -0.564 0.000 1.181 255 R CA 1.246 57.181 56.100 -0.275 0.000 0.836 255 R CB -2.847 27.268 30.300 -0.309 0.000 1.324 255 R HN 0.736 nan 8.270 nan 0.000 0.501 256 H N -0.727 118.290 119.070 -0.089 0.000 2.768 256 H HA 0.709 5.264 4.556 -0.001 0.000 0.371 256 H C -0.202 175.089 175.328 -0.062 0.000 1.151 256 H CA -0.813 55.130 56.048 -0.175 0.000 1.165 256 H CB 2.360 31.907 29.762 -0.358 0.000 1.722 256 H HN 0.131 nan 8.280 nan 0.000 0.543 257 R N 2.955 123.438 120.500 -0.029 0.000 2.659 257 R HA 0.218 4.557 4.340 -0.001 0.000 0.290 257 R C -3.273 172.924 176.300 -0.171 0.000 1.253 257 R CA -1.756 54.192 56.100 -0.254 0.000 1.010 257 R CB 1.359 31.370 30.300 -0.481 0.000 1.236 257 R HN 0.417 nan 8.270 nan 0.000 0.413 258 P HA 0.029 nan 4.420 nan 0.000 0.272 258 P C -0.864 176.537 177.300 0.170 0.000 1.223 258 P CA -0.150 62.950 63.100 -0.000 0.000 0.784 258 P CB 1.655 33.383 31.700 0.047 0.000 0.923 259 S N 1.145 117.046 115.700 0.334 0.000 2.472 259 S HA 0.249 4.718 4.470 -0.001 0.000 0.303 259 S C 1.156 175.801 174.600 0.076 0.000 1.099 259 S CA -0.836 57.507 58.200 0.237 0.000 1.077 259 S CB 0.717 64.069 63.200 0.253 0.000 1.031 259 S HN 0.146 nan 8.310 nan 0.000 0.487 260 V N 3.983 123.877 119.914 -0.033 0.000 2.427 260 V HA -0.062 4.057 4.120 -0.001 0.000 0.248 260 V C 2.041 177.909 176.094 -0.377 0.000 1.051 260 V CA 1.801 63.892 62.300 -0.349 0.000 1.048 260 V CB -0.701 30.812 31.823 -0.517 0.000 0.666 260 V HN 0.800 nan 8.190 nan 0.000 0.456 261 D N 0.236 120.549 120.400 -0.144 0.000 2.117 261 D HA -0.127 4.512 4.640 -0.001 0.000 0.197 261 D C 2.177 178.531 176.300 0.090 0.000 0.987 261 D CA 1.203 55.172 54.000 -0.050 0.000 0.829 261 D CB -0.248 40.606 40.800 0.090 0.000 0.961 261 D HN 0.285 nan 8.370 nan 0.000 0.460 262 V N 0.932 120.899 119.914 0.088 0.000 2.343 262 V HA -0.220 3.899 4.120 -0.001 0.000 0.247 262 V C 2.436 178.610 176.094 0.133 0.000 1.051 262 V CA 1.115 63.476 62.300 0.101 0.000 1.036 262 V CB -0.437 31.335 31.823 -0.086 0.000 0.654 262 V HN 0.161 nan 8.190 nan 0.000 0.451 263 L N -0.602 120.667 121.223 0.076 0.000 1.976 263 L HA -0.102 4.238 4.340 -0.001 0.000 0.209 263 L C 2.275 179.300 176.870 0.259 0.000 1.071 263 L CA 2.131 57.045 54.840 0.124 0.000 0.746 263 L CB -0.865 41.225 42.059 0.052 0.000 0.890 263 L HN 0.202 nan 8.230 nan 0.000 0.432 264 F N 0.198 120.140 119.950 -0.015 0.000 2.126 264 F HA -0.226 4.300 4.527 -0.002 0.000 0.299 264 F C 2.666 178.426 175.800 -0.068 0.000 1.096 264 F CA 1.725 59.681 58.000 -0.072 0.000 1.255 264 F CB -1.478 37.435 39.000 -0.144 0.000 0.997 264 F HN 0.359 nan 8.300 nan 0.000 0.479 265 H N -0.795 118.406 119.070 0.218 0.000 2.387 265 H HA -0.129 4.427 4.556 -0.001 0.000 0.299 265 H C 2.469 177.861 175.328 0.106 0.000 1.090 265 H CA 1.739 57.861 56.048 0.123 0.000 1.332 265 H CB -0.053 29.760 29.762 0.086 0.000 1.386 265 H HN 0.222 nan 8.280 nan 0.000 0.516 266 S N -0.091 115.764 115.700 0.258 0.000 2.406 266 S HA -0.096 4.373 4.470 -0.001 0.000 0.228 266 S C 2.207 176.943 174.600 0.227 0.000 1.020 266 S CA 0.993 59.340 58.200 0.245 0.000 0.965 266 S CB -0.538 62.811 63.200 0.249 0.000 0.798 266 S HN 0.151 nan 8.310 nan 0.000 0.488 267 V N 2.424 122.436 119.914 0.163 0.000 2.453 267 V HA -0.023 4.097 4.120 -0.001 0.000 0.247 267 V C 3.164 179.295 176.094 0.061 0.000 1.048 267 V CA 1.483 63.837 62.300 0.090 0.000 1.049 267 V CB -1.464 30.383 31.823 0.040 0.000 0.672 267 V HN 0.657 nan 8.190 nan 0.000 0.457 268 A N -0.017 122.836 122.820 0.054 0.000 1.902 268 A HA -0.275 4.045 4.320 -0.001 0.000 0.217 268 A C 2.352 179.947 177.584 0.018 0.000 1.181 268 A CA 2.286 54.341 52.037 0.029 0.000 0.623 268 A CB -0.451 18.578 19.000 0.049 0.000 0.818 268 A HN 0.528 nan 8.150 nan 0.000 0.443 269 K N -1.616 118.784 120.400 0.000 0.000 2.025 269 K HA -0.166 4.153 4.320 -0.001 0.000 0.207 269 K C 1.879 178.347 176.600 -0.220 0.000 1.049 269 K CA 1.485 57.689 56.287 -0.138 0.000 0.933 269 K CB -0.229 32.125 32.500 -0.243 0.000 0.714 269 K HN 0.636 nan 8.250 nan 0.000 0.438 270 H N -1.390 117.737 119.070 0.096 0.000 2.520 270 H HA 0.159 4.714 4.556 -0.001 0.000 0.279 270 H C 1.468 176.917 175.328 0.201 0.000 0.990 270 H CA 1.084 57.224 56.048 0.154 0.000 1.288 270 H CB 0.742 30.621 29.762 0.195 0.000 1.446 270 H HN 0.330 nan 8.280 nan 0.000 0.538 271 A N 0.314 123.250 122.820 0.194 0.000 2.167 271 A HA 0.391 4.711 4.320 -0.001 0.000 0.208 271 A C 1.808 179.446 177.584 0.090 0.000 1.198 271 A CA 0.930 53.049 52.037 0.136 0.000 0.863 271 A CB -0.099 18.878 19.000 -0.038 0.000 0.904 271 A HN 0.439 nan 8.150 nan 0.000 0.484 272 G N 1.247 110.079 108.800 0.052 0.000 2.634 272 G HA2 -0.429 3.530 3.960 -0.001 0.000 0.309 272 G HA3 -0.429 3.530 3.960 -0.001 0.000 0.309 272 G C 0.842 175.752 174.900 0.017 0.000 1.265 272 G CA 0.887 46.002 45.100 0.026 0.000 0.998 272 G HN 0.950 nan 8.290 nan 0.000 0.551 273 R N 1.062 121.573 120.500 0.019 0.000 2.323 273 R HA 0.163 4.503 4.340 -0.001 0.000 0.198 273 R C 1.331 177.651 176.300 0.034 0.000 0.988 273 R CA 1.130 57.242 56.100 0.021 0.000 1.041 273 R CB -0.426 29.883 30.300 0.015 0.000 0.926 273 R HN 0.501 nan 8.270 nan 0.000 0.476 274 N N 0.702 119.428 118.700 0.043 0.000 2.322 274 N HA 0.164 4.903 4.740 -0.001 0.000 0.216 274 N C -0.642 174.881 175.510 0.021 0.000 1.144 274 N CA -0.303 52.777 53.050 0.050 0.000 0.830 274 N CB 0.728 39.274 38.487 0.098 0.000 1.034 274 N HN 0.260 nan 8.380 nan 0.000 0.484 275 A N 0.076 122.900 122.820 0.008 0.000 2.515 275 A HA 0.674 4.993 4.320 -0.001 0.000 0.296 275 A C -0.960 176.630 177.584 0.010 0.000 1.094 275 A CA -0.464 51.563 52.037 -0.017 0.000 0.718 275 A CB 1.600 20.566 19.000 -0.056 0.000 1.307 275 A HN -0.040 nan 8.150 nan 0.000 0.408 276 V N 0.764 120.684 119.914 0.009 0.000 2.487 276 V HA 0.683 4.802 4.120 -0.001 0.000 0.298 276 V C 0.623 176.694 176.094 -0.039 0.000 1.028 276 V CA -0.075 62.256 62.300 0.052 0.000 0.860 276 V CB 1.732 33.622 31.823 0.112 0.000 0.991 276 V HN 1.267 nan 8.190 nan 0.000 0.427 277 G N 3.285 112.013 108.800 -0.121 0.000 2.379 277 G HA2 0.636 4.595 3.960 -0.001 0.000 0.327 277 G HA3 0.636 4.595 3.960 -0.001 0.000 0.327 277 G C -1.170 173.642 174.900 -0.147 0.000 1.145 277 G CA -0.433 44.469 45.100 -0.331 0.000 0.905 277 G HN 0.557 nan 8.290 nan 0.000 0.466 278 V N 3.046 122.951 119.914 -0.015 0.000 2.588 278 V HA 0.496 4.616 4.120 -0.001 0.000 0.304 278 V C -0.562 175.665 176.094 0.222 0.000 1.042 278 V CA -0.722 61.638 62.300 0.100 0.000 0.877 278 V CB 1.753 33.646 31.823 0.116 0.000 0.996 278 V HN 0.750 nan 8.190 nan 0.000 0.425 279 I N 5.425 126.091 120.570 0.161 0.000 2.418 279 I HA 0.581 4.750 4.170 -0.001 0.000 0.287 279 I C -0.704 175.464 176.117 0.084 0.000 1.008 279 I CA -0.156 61.237 61.300 0.154 0.000 1.104 279 I CB 1.015 39.110 38.000 0.158 0.000 1.264 279 I HN 0.530 nan 8.210 nan 0.000 0.438 280 L N 4.566 125.822 121.223 0.055 0.000 2.347 280 L HA 0.483 4.822 4.340 -0.001 0.000 0.268 280 L C 0.596 177.478 176.870 0.021 0.000 1.019 280 L CA -0.974 53.897 54.840 0.051 0.000 0.806 280 L CB 1.273 43.364 42.059 0.055 0.000 1.339 280 L HN 0.478 nan 8.230 nan 0.000 0.463 281 T N -0.175 114.405 114.554 0.043 0.000 2.872 281 T HA 0.349 4.698 4.350 -0.001 0.000 0.292 281 T C -0.041 174.649 174.700 -0.018 0.000 1.036 281 T CA 0.723 62.847 62.100 0.039 0.000 1.136 281 T CB -0.271 68.624 68.868 0.045 0.000 1.052 281 T HN 0.900 nan 8.240 nan 0.000 0.512 282 G N 3.470 112.257 108.800 -0.022 0.000 2.325 282 G HA2 0.414 4.373 3.960 -0.001 0.000 0.297 282 G HA3 0.414 4.373 3.960 -0.001 0.000 0.297 282 G C -1.528 173.349 174.900 -0.038 0.000 1.448 282 G CA -0.724 44.342 45.100 -0.055 0.000 0.838 282 G HN 0.912 nan 8.290 nan 0.000 0.579 283 M N 1.114 120.706 119.600 -0.013 0.000 2.318 283 M HA 0.739 5.219 4.480 -0.001 0.000 0.347 283 M C 0.717 177.032 176.300 0.026 0.000 1.175 283 M CA 1.123 56.429 55.300 0.012 0.000 1.075 283 M CB 0.845 33.471 32.600 0.043 0.000 1.614 283 M HN 2.684 nan 8.290 nan 0.000 0.456 284 G N 4.016 112.824 108.800 0.013 0.000 2.627 284 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.214 284 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.214 284 G C -0.354 174.544 174.900 -0.003 0.000 1.331 284 G CA -0.061 45.058 45.100 0.032 0.000 0.891 284 G HN 1.270 nan 8.290 nan 0.000 0.539 285 N N 0.170 118.884 118.700 0.023 0.000 2.187 285 N HA 0.168 4.907 4.740 -0.001 0.000 0.212 285 N C 0.050 175.567 175.510 0.013 0.000 1.152 285 N CA 0.678 53.727 53.050 -0.001 0.000 0.872 285 N CB 0.497 38.984 38.487 0.001 0.000 1.025 285 N HN 0.612 nan 8.380 nan 0.000 0.514 286 D N 0.290 120.715 120.400 0.043 0.000 2.450 286 D HA 0.344 4.983 4.640 -0.001 0.000 0.247 286 D C 1.376 177.637 176.300 -0.066 0.000 1.162 286 D CA 2.096 56.119 54.000 0.039 0.000 0.879 286 D CB 0.253 41.130 40.800 0.127 0.000 1.163 286 D HN 0.452 nan 8.370 nan 0.000 0.472 287 G N 2.598 111.347 108.800 -0.084 0.000 2.284 287 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.216 287 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.216 287 G C 1.236 176.154 174.900 0.029 0.000 1.009 287 G CA 0.501 45.519 45.100 -0.136 0.000 0.625 287 G HN 0.862 nan 8.290 nan 0.000 0.501 288 A N 0.955 123.778 122.820 0.005 0.000 1.865 288 A HA 0.377 4.696 4.320 -0.001 0.000 0.217 288 A C 2.856 180.447 177.584 0.013 0.000 1.191 288 A CA 3.329 55.370 52.037 0.006 0.000 0.623 288 A CB -0.998 17.989 19.000 -0.021 0.000 0.826 288 A HN 1.829 nan 8.150 nan 0.000 0.444 289 A N -0.700 122.134 122.820 0.023 0.000 1.930 289 A HA 0.173 4.493 4.320 -0.001 0.000 0.217 289 A C 2.398 179.953 177.584 -0.048 0.000 1.175 289 A CA 1.839 53.907 52.037 0.051 0.000 0.627 289 A CB -1.320 17.765 19.000 0.142 0.000 0.815 289 A HN 0.733 nan 8.150 nan 0.000 0.443 290 G N -0.556 108.113 108.800 -0.218 0.000 2.418 290 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.217 290 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.217 290 G C 1.646 176.505 174.900 -0.068 0.000 1.158 290 G CA 1.253 46.068 45.100 -0.476 0.000 0.771 290 G HN 0.508 nan 8.290 nan 0.000 0.545 291 M N -0.236 119.429 119.600 0.107 0.000 2.175 291 M HA 0.072 4.551 4.480 -0.001 0.000 0.264 291 M C 2.289 178.568 176.300 -0.035 0.000 1.063 291 M CA 1.165 56.453 55.300 -0.021 0.000 1.119 291 M CB -0.110 32.509 32.600 0.032 0.000 1.377 291 M HN 0.208 nan 8.290 nan 0.000 0.415 292 L N 0.804 122.020 121.223 -0.011 0.000 2.046 292 L HA -0.067 4.272 4.340 -0.001 0.000 0.208 292 L C 2.401 179.319 176.870 0.081 0.000 1.077 292 L CA 2.234 57.087 54.840 0.021 0.000 0.747 292 L CB -1.111 40.953 42.059 0.008 0.000 0.896 292 L HN 0.344 nan 8.230 nan 0.000 0.432 293 A N -0.673 122.179 122.820 0.054 0.000 1.902 293 A HA -0.237 4.083 4.320 -0.001 0.000 0.217 293 A C 2.288 179.899 177.584 0.045 0.000 1.181 293 A CA 2.174 54.261 52.037 0.085 0.000 0.623 293 A CB -0.547 18.554 19.000 0.167 0.000 0.818 293 A HN 0.535 nan 8.150 nan 0.000 0.443 294 M N -2.325 117.268 119.600 -0.012 0.000 2.067 294 M HA -0.151 4.328 4.480 -0.001 0.000 0.260 294 M C 2.297 178.592 176.300 -0.009 0.000 1.069 294 M CA 2.160 57.430 55.300 -0.050 0.000 1.117 294 M CB -0.585 31.910 32.600 -0.176 0.000 1.334 294 M HN 0.613 nan 8.290 nan 0.000 0.407 295 Y N 1.337 121.570 120.300 -0.112 0.000 2.165 295 Y HA -0.298 4.252 4.550 -0.001 0.000 0.286 295 Y C 2.267 178.132 175.900 -0.058 0.000 1.155 295 Y CA 1.929 59.967 58.100 -0.104 0.000 1.164 295 Y CB -0.272 38.114 38.460 -0.123 0.000 0.978 295 Y HN 0.270 nan 8.280 nan 0.000 0.513 296 Q N -0.688 119.158 119.800 0.078 0.000 2.369 296 Q HA -0.017 4.323 4.340 -0.001 0.000 0.206 296 Q C 1.988 177.959 176.000 -0.048 0.000 0.963 296 Q CA 0.698 56.502 55.803 0.001 0.000 0.894 296 Q CB -0.078 28.707 28.738 0.078 0.000 0.965 296 Q HN 0.584 nan 8.270 nan 0.000 0.475 297 A N -0.232 122.565 122.820 -0.038 0.000 2.251 297 A HA 0.332 4.651 4.320 -0.001 0.000 0.209 297 A C 1.438 178.989 177.584 -0.056 0.000 1.187 297 A CA 0.736 52.753 52.037 -0.033 0.000 0.823 297 A CB -0.064 18.930 19.000 -0.010 0.000 0.846 297 A HN 0.418 nan 8.150 nan 0.000 0.486 298 G N -1.994 106.739 108.800 -0.112 0.000 2.176 298 G HA2 0.095 4.054 3.960 -0.001 0.000 0.232 298 G HA3 0.095 4.054 3.960 -0.001 0.000 0.232 298 G C 0.485 175.350 174.900 -0.059 0.000 0.986 298 G CA 0.216 45.250 45.100 -0.111 0.000 0.643 298 G HN 1.534 nan 8.290 nan 0.000 0.522 299 A N 0.233 123.025 122.820 -0.046 0.000 2.386 299 A HA 0.495 4.815 4.320 -0.001 0.000 0.248 299 A C 0.410 178.030 177.584 0.060 0.000 1.082 299 A CA 0.065 52.110 52.037 0.014 0.000 0.789 299 A CB 0.336 19.320 19.000 -0.026 0.000 1.025 299 A HN 1.013 nan 8.150 nan 0.000 0.490 300 W N 2.544 123.815 121.300 -0.049 0.000 2.287 300 W HA 0.417 5.075 4.660 -0.003 0.000 0.313 300 W C -0.616 175.898 176.519 -0.008 0.000 1.267 300 W CA 0.389 57.725 57.345 -0.015 0.000 1.201 300 W CB 1.294 30.747 29.460 -0.013 0.000 1.196 300 W HN 0.820 nan 8.180 nan 0.000 0.536 301 T N 4.405 118.669 114.554 -0.484 0.000 2.863 301 T HA 0.684 5.033 4.350 -0.001 0.000 0.285 301 T C -0.695 173.809 174.700 -0.327 0.000 1.009 301 T CA -0.746 61.185 62.100 -0.281 0.000 0.989 301 T CB 2.215 70.970 68.868 -0.188 0.000 1.004 301 T HN 0.343 nan 8.240 nan 0.000 0.455 302 I N 1.743 122.252 120.570 -0.101 0.000 2.509 302 I HA 0.680 4.849 4.170 -0.001 0.000 0.293 302 I C -0.106 176.021 176.117 0.016 0.000 1.020 302 I CA -1.198 60.098 61.300 -0.006 0.000 1.088 302 I CB 2.032 40.106 38.000 0.124 0.000 1.267 302 I HN 0.960 nan 8.210 nan 0.000 0.430 303 A N 5.300 128.136 122.820 0.026 0.000 2.342 303 A HA 0.525 4.844 4.320 -0.001 0.000 0.323 303 A C -0.615 177.028 177.584 0.097 0.000 1.125 303 A CA -0.556 51.515 52.037 0.056 0.000 0.785 303 A CB 1.435 20.459 19.000 0.039 0.000 1.221 303 A HN 0.731 nan 8.150 nan 0.000 0.463 304 Q N 1.793 121.663 119.800 0.116 0.000 2.337 304 Q HA 0.120 4.459 4.340 -0.001 0.000 0.270 304 Q C 0.351 176.455 176.000 0.172 0.000 1.002 304 Q CA -0.459 55.419 55.803 0.124 0.000 0.888 304 Q CB 0.538 29.345 28.738 0.114 0.000 1.222 304 Q HN 0.881 nan 8.270 nan 0.000 0.400 305 N N 2.002 120.752 118.700 0.084 0.000 2.354 305 N HA -0.109 4.630 4.740 -0.001 0.000 0.246 305 N C 0.470 175.857 175.510 -0.204 0.000 1.285 305 N CA 0.183 53.229 53.050 -0.006 0.000 0.925 305 N CB 0.495 38.952 38.487 -0.050 0.000 1.174 305 N HN 0.855 nan 8.380 nan 0.000 0.478 306 E N -0.006 119.789 120.200 -0.675 0.000 2.051 306 E HA -0.213 4.136 4.350 -0.001 0.000 0.192 306 E C 1.687 178.034 176.600 -0.422 0.000 0.991 306 E CA 1.411 57.167 56.400 -1.073 0.000 0.799 306 E CB -0.367 28.607 29.700 -1.210 0.000 0.748 306 E HN 0.701 nan 8.360 nan 0.000 0.449 307 A N 0.963 123.620 122.820 -0.271 0.000 1.917 307 A HA -0.238 4.081 4.320 -0.001 0.000 0.219 307 A C 2.338 179.860 177.584 -0.103 0.000 1.182 307 A CA 2.543 54.489 52.037 -0.152 0.000 0.633 307 A CB -0.760 18.174 19.000 -0.109 0.000 0.819 307 A HN 0.467 nan 8.150 nan 0.000 0.448 308 S N -2.417 113.232 115.700 -0.085 0.000 2.528 308 S HA 0.099 4.568 4.470 -0.001 0.000 0.219 308 S C 0.662 175.249 174.600 -0.021 0.000 0.985 308 S CA 0.123 58.293 58.200 -0.050 0.000 0.914 308 S CB -1.000 62.176 63.200 -0.039 0.000 0.776 308 S HN 0.450 nan 8.310 nan 0.000 0.526 309 C N 1.530 120.827 119.300 -0.005 0.000 2.605 309 C HA 0.390 4.849 4.460 -0.001 0.000 0.404 309 C C 2.111 177.126 174.990 0.042 0.000 1.284 309 C CA -0.524 58.528 59.018 0.057 0.000 2.199 309 C CB 0.790 28.636 27.740 0.177 0.000 2.647 309 C HN 0.411 nan 8.230 nan 0.000 0.604 310 V N 2.936 122.877 119.914 0.044 0.000 2.346 310 V HA -0.014 4.105 4.120 -0.001 0.000 0.244 310 V C 0.467 176.593 176.094 0.052 0.000 1.037 310 V CA 1.473 63.792 62.300 0.032 0.000 1.029 310 V CB -0.178 31.657 31.823 0.021 0.000 0.663 310 V HN 0.728 nan 8.190 nan 0.000 0.454 311 V N 0.070 120.027 119.914 0.071 0.000 2.483 311 V HA 0.387 4.506 4.120 -0.001 0.000 0.297 311 V C -0.800 175.383 176.094 0.148 0.000 1.027 311 V CA -0.440 61.912 62.300 0.086 0.000 0.855 311 V CB 1.670 33.520 31.823 0.045 0.000 0.995 311 V HN 0.313 nan 8.190 nan 0.000 0.424 312 F N 4.627 124.572 119.950 -0.008 0.000 2.560 312 F HA 0.649 5.177 4.527 0.002 0.000 0.338 312 F C 0.893 176.689 175.800 -0.007 0.000 1.201 312 F CA -0.335 57.660 58.000 -0.008 0.000 1.291 312 F CB 0.268 39.263 39.000 -0.008 0.000 1.627 312 F HN 0.528 nan 8.300 nan 0.000 0.588 313 G N 1.868 110.562 108.800 -0.176 0.000 2.850 313 G HA2 -0.030 3.930 3.960 -0.001 0.000 0.207 313 G HA3 -0.030 3.930 3.960 -0.001 0.000 0.207 313 G C 1.397 176.151 174.900 -0.243 0.000 1.174 313 G CA 0.086 45.068 45.100 -0.196 0.000 0.844 313 G HN 0.363 nan 8.290 nan 0.000 0.635 314 M N 1.111 120.612 119.600 -0.164 0.000 2.073 314 M HA -0.046 4.433 4.480 -0.001 0.000 0.258 314 M C -0.385 175.810 176.300 -0.175 0.000 1.070 314 M CA 2.173 57.387 55.300 -0.144 0.000 1.103 314 M CB -0.810 31.715 32.600 -0.126 0.000 1.321 314 M HN 0.136 nan 8.290 nan 0.000 0.405 315 P HA -0.165 nan 4.420 nan 0.000 0.216 315 P C 1.244 178.334 177.300 -0.350 0.000 1.153 315 P CA 1.146 64.142 63.100 -0.173 0.000 0.848 315 P CB -0.303 31.393 31.700 -0.007 0.000 0.787 316 R N 0.449 120.483 120.500 -0.777 0.000 2.083 316 R HA -0.174 4.165 4.340 -0.001 0.000 0.237 316 R C 1.929 178.039 176.300 -0.317 0.000 1.137 316 R CA 1.605 57.261 56.100 -0.739 0.000 0.951 316 R CB -0.650 29.105 30.300 -0.908 0.000 0.851 316 R HN 0.098 nan 8.270 nan 0.000 0.434 317 E N 0.300 120.345 120.200 -0.258 0.000 2.110 317 E HA -0.153 4.197 4.350 -0.001 0.000 0.193 317 E C 1.867 178.399 176.600 -0.113 0.000 0.988 317 E CA 1.267 57.580 56.400 -0.145 0.000 0.804 317 E CB -0.274 29.361 29.700 -0.109 0.000 0.745 317 E HN 0.446 nan 8.360 nan 0.000 0.458 318 A N 1.196 123.947 122.820 -0.115 0.000 1.877 318 A HA -0.153 4.167 4.320 -0.001 0.000 0.216 318 A C 2.353 179.871 177.584 -0.110 0.000 1.186 318 A CA 1.200 53.186 52.037 -0.086 0.000 0.620 318 A CB -0.664 18.303 19.000 -0.056 0.000 0.822 318 A HN 0.177 nan 8.150 nan 0.000 0.443 319 I N 0.051 120.554 120.570 -0.113 0.000 2.179 319 I HA -0.261 3.908 4.170 -0.001 0.000 0.242 319 I C 1.895 177.951 176.117 -0.101 0.000 1.088 319 I CA 1.309 62.549 61.300 -0.101 0.000 1.357 319 I CB -0.498 37.473 38.000 -0.047 0.000 1.051 319 I HN 0.275 nan 8.210 nan 0.000 0.409 320 N N 0.484 119.129 118.700 -0.091 0.000 2.364 320 N HA -0.158 4.581 4.740 -0.001 0.000 0.183 320 N C 1.703 177.168 175.510 -0.075 0.000 1.022 320 N CA 1.126 54.132 53.050 -0.073 0.000 0.883 320 N CB -0.243 38.205 38.487 -0.066 0.000 0.965 320 N HN 0.367 nan 8.380 nan 0.000 0.438 321 M N -0.634 118.914 119.600 -0.087 0.000 2.595 321 M HA 0.095 4.574 4.480 -0.001 0.000 0.248 321 M C 0.653 176.886 176.300 -0.113 0.000 1.119 321 M CA 0.505 55.758 55.300 -0.079 0.000 1.079 321 M CB 0.236 32.799 32.600 -0.062 0.000 1.472 321 M HN 0.230 nan 8.290 nan 0.000 0.501 322 G N -0.700 108.002 108.800 -0.162 0.000 2.141 322 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.242 322 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.242 322 G C 0.554 175.172 174.900 -0.470 0.000 0.982 322 G CA 0.067 45.022 45.100 -0.242 0.000 0.662 322 G HN 0.611 nan 8.290 nan 0.000 0.527 323 G N -0.793 107.750 108.800 -0.428 0.000 3.337 323 G HA2 0.464 4.424 3.960 -0.001 0.000 0.246 323 G HA3 0.464 4.424 3.960 -0.001 0.000 0.246 323 G C 0.266 174.827 174.900 -0.563 0.000 1.131 323 G CA 0.585 45.339 45.100 -0.578 0.000 0.773 323 G HN 0.866 nan 8.290 nan 0.000 0.544 324 V N 1.166 120.787 119.914 -0.489 0.000 2.370 324 V HA 0.196 4.315 4.120 -0.001 0.000 0.279 324 V C 1.111 176.994 176.094 -0.353 0.000 1.029 324 V CA -0.159 61.944 62.300 -0.329 0.000 0.870 324 V CB 1.351 33.056 31.823 -0.197 0.000 0.984 324 V HN 0.244 nan 8.190 nan 0.000 0.451 325 S N 3.566 119.024 115.700 -0.404 0.000 2.355 325 S HA -0.040 4.429 4.470 -0.001 0.000 0.222 325 S C 0.569 174.907 174.600 -0.437 0.000 1.031 325 S CA 1.030 58.871 58.200 -0.597 0.000 0.993 325 S CB -0.044 62.148 63.200 -1.679 0.000 0.859 325 S HN 0.958 nan 8.310 nan 0.000 0.453 326 E N -0.465 119.542 120.200 -0.323 0.000 2.392 326 E HA 0.564 4.914 4.350 -0.001 0.000 0.279 326 E C -1.838 174.760 176.600 -0.003 0.000 0.964 326 E CA -0.928 55.442 56.400 -0.051 0.000 0.777 326 E CB 1.659 31.461 29.700 0.170 0.000 1.249 326 E HN -0.110 nan 8.360 nan 0.000 0.449 327 V N 1.985 121.921 119.914 0.037 0.000 2.370 327 V HA 0.515 4.634 4.120 -0.001 0.000 0.283 327 V C -0.056 176.079 176.094 0.069 0.000 1.023 327 V CA -0.550 61.783 62.300 0.055 0.000 0.857 327 V CB 1.016 32.873 31.823 0.057 0.000 0.985 327 V HN 0.604 nan 8.190 nan 0.000 0.443 328 V N 1.634 121.594 119.914 0.077 0.000 3.040 328 V HA 0.699 4.818 4.120 -0.001 0.000 0.312 328 V C -0.578 175.550 176.094 0.057 0.000 1.115 328 V CA -0.855 61.488 62.300 0.073 0.000 0.998 328 V CB 2.143 34.025 31.823 0.098 0.000 1.042 328 V HN 0.793 nan 8.190 nan 0.000 0.433 329 D N 1.483 121.908 120.400 0.041 0.000 2.372 329 D HA 0.198 4.837 4.640 -0.001 0.000 0.243 329 D C 0.976 177.301 176.300 0.043 0.000 1.121 329 D CA -0.035 53.980 54.000 0.024 0.000 0.898 329 D CB 1.450 42.256 40.800 0.010 0.000 1.202 329 D HN 0.716 nan 8.370 nan 0.000 0.428 330 L N 3.134 124.374 121.223 0.028 0.000 2.081 330 L HA -0.200 4.140 4.340 -0.001 0.000 0.212 330 L C 2.101 179.029 176.870 0.096 0.000 1.080 330 L CA 2.407 57.277 54.840 0.050 0.000 0.754 330 L CB -0.948 41.105 42.059 -0.009 0.000 0.893 330 L HN 0.641 nan 8.230 nan 0.000 0.433 331 S N -2.166 113.565 115.700 0.051 0.000 2.474 331 S HA -0.140 4.330 4.470 -0.001 0.000 0.235 331 S C 1.712 176.400 174.600 0.147 0.000 0.997 331 S CA 0.793 59.080 58.200 0.146 0.000 0.949 331 S CB -0.357 62.885 63.200 0.070 0.000 0.766 331 S HN 0.623 nan 8.310 nan 0.000 0.517 332 Q N 0.187 120.047 119.800 0.100 0.000 2.247 332 Q HA 0.313 4.653 4.340 -0.001 0.000 0.211 332 Q C 1.887 177.939 176.000 0.087 0.000 0.861 332 Q CA 0.097 55.949 55.803 0.082 0.000 0.949 332 Q CB 0.451 29.228 28.738 0.065 0.000 1.115 332 Q HN 0.500 nan 8.270 nan 0.000 0.507 333 V N 1.235 121.211 119.914 0.103 0.000 2.295 333 V HA -0.262 3.857 4.120 -0.001 0.000 0.246 333 V C 2.466 178.610 176.094 0.083 0.000 1.049 333 V CA 2.301 64.662 62.300 0.103 0.000 1.024 333 V CB -0.747 31.143 31.823 0.113 0.000 0.648 333 V HN 0.432 nan 8.190 nan 0.000 0.447 334 S N 0.408 116.148 115.700 0.066 0.000 2.382 334 S HA -0.334 4.135 4.470 -0.001 0.000 0.228 334 S C 1.975 176.590 174.600 0.025 0.000 1.027 334 S CA 1.801 60.022 58.200 0.034 0.000 0.991 334 S CB -0.526 62.673 63.200 -0.002 0.000 0.823 334 S HN 0.597 nan 8.310 nan 0.000 0.469 335 Q N 1.228 121.045 119.800 0.027 0.000 2.050 335 Q HA -0.117 4.223 4.340 -0.001 0.000 0.202 335 Q C 2.329 178.336 176.000 0.012 0.000 0.980 335 Q CA 1.818 57.630 55.803 0.015 0.000 0.840 335 Q CB -0.534 28.216 28.738 0.020 0.000 0.898 335 Q HN 0.507 nan 8.270 nan 0.000 0.424 336 Q N 0.045 119.866 119.800 0.035 0.000 2.079 336 Q HA -0.121 4.219 4.340 -0.001 0.000 0.200 336 Q C 2.208 178.222 176.000 0.023 0.000 0.974 336 Q CA 1.908 57.732 55.803 0.035 0.000 0.840 336 Q CB -0.525 28.275 28.738 0.104 0.000 0.898 336 Q HN 0.786 nan 8.270 nan 0.000 0.430 337 M N -1.377 118.260 119.600 0.062 0.000 2.175 337 M HA -0.092 4.388 4.480 -0.001 0.000 0.264 337 M C 1.891 178.198 176.300 0.012 0.000 1.063 337 M CA 1.600 56.940 55.300 0.066 0.000 1.119 337 M CB -0.525 32.125 32.600 0.083 0.000 1.377 337 M HN 0.041 nan 8.290 nan 0.000 0.415 338 L N 0.905 122.129 121.223 0.001 0.000 2.072 338 L HA -0.024 4.315 4.340 -0.001 0.000 0.205 338 L C 3.129 179.974 176.870 -0.041 0.000 1.079 338 L CA 0.991 55.823 54.840 -0.014 0.000 0.752 338 L CB -0.928 41.126 42.059 -0.009 0.000 0.906 338 L HN 0.464 nan 8.230 nan 0.000 0.436 339 A N -0.047 122.738 122.820 -0.059 0.000 1.873 339 A HA -0.164 4.155 4.320 -0.001 0.000 0.215 339 A C 2.330 179.828 177.584 -0.144 0.000 1.186 339 A CA 1.344 53.328 52.037 -0.090 0.000 0.616 339 A CB -0.262 18.683 19.000 -0.092 0.000 0.823 339 A HN 0.184 nan 8.150 nan 0.000 0.442 340 K N -0.484 119.788 120.400 -0.213 0.000 2.097 340 K HA 0.017 4.336 4.320 -0.001 0.000 0.205 340 K C 1.809 178.297 176.600 -0.187 0.000 1.050 340 K CA 0.994 57.078 56.287 -0.338 0.000 0.938 340 K CB -0.464 31.625 32.500 -0.686 0.000 0.718 340 K HN 0.599 nan 8.250 nan 0.000 0.442 341 I N 1.735 122.249 120.570 -0.094 0.000 2.614 341 I HA -0.209 3.961 4.170 -0.001 0.000 0.258 341 I C 1.530 177.624 176.117 -0.039 0.000 1.189 341 I CA 1.127 62.404 61.300 -0.039 0.000 1.462 341 I CB 0.116 38.112 38.000 -0.006 0.000 1.092 341 I HN 0.085 nan 8.210 nan 0.000 0.442 342 S N -0.316 115.351 115.700 -0.054 0.000 2.554 342 S HA 0.420 4.889 4.470 -0.001 0.000 0.226 342 S C 0.800 175.366 174.600 -0.055 0.000 0.980 342 S CA -0.173 58.002 58.200 -0.042 0.000 0.939 342 S CB 0.068 63.248 63.200 -0.033 0.000 0.832 342 S HN 0.247 nan 8.310 nan 0.000 0.486 343 A N 1.275 124.044 122.820 -0.084 0.000 2.251 343 A HA 0.750 5.069 4.320 -0.001 0.000 0.278 343 A C 1.470 179.015 177.584 -0.066 0.000 1.206 343 A CA 0.110 52.092 52.037 -0.091 0.000 0.822 343 A CB -1.000 17.913 19.000 -0.145 0.000 1.187 343 A HN 1.519 nan 8.150 nan 0.000 0.504 344 G N -0.958 107.805 108.800 -0.061 0.000 2.561 344 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.289 344 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.289 344 G C 0.301 175.183 174.900 -0.029 0.000 1.169 344 G CA 0.993 46.068 45.100 -0.041 0.000 0.980 344 G HN 0.933 nan 8.290 nan 0.000 0.550 345 Q N 1.054 120.841 119.800 -0.021 0.000 2.204 345 Q HA 0.694 5.034 4.340 -0.001 0.000 0.209 345 Q C 2.281 178.275 176.000 -0.011 0.000 0.861 345 Q CA 1.219 57.014 55.803 -0.014 0.000 0.971 345 Q CB 0.398 29.130 28.738 -0.009 0.000 1.095 345 Q HN 0.943 nan 8.270 nan 0.000 0.486 346 A N 0.363 123.174 122.820 -0.014 0.000 1.883 346 A HA -0.106 4.213 4.320 -0.001 0.000 0.217 346 A C 0.865 178.446 177.584 -0.005 0.000 1.186 346 A CA 0.796 52.829 52.037 -0.008 0.000 0.624 346 A CB -0.320 18.673 19.000 -0.012 0.000 0.822 346 A HN 0.392 nan 8.150 nan 0.000 0.444 347 I N 0.538 121.102 120.570 -0.010 0.000 2.556 347 I HA 0.073 4.242 4.170 -0.001 0.000 0.284 347 I C 0.494 176.608 176.117 -0.005 0.000 1.114 347 I CA -0.193 61.103 61.300 -0.007 0.000 1.418 347 I CB 0.623 38.616 38.000 -0.011 0.000 1.394 347 I HN 0.235 nan 8.210 nan 0.000 0.552 348 R N 6.262 126.762 120.500 -0.001 0.000 2.389 348 R HA 0.476 4.815 4.340 -0.001 0.000 0.295 348 R C -0.615 175.684 176.300 -0.002 0.000 1.075 348 R CA -0.206 55.893 56.100 -0.001 0.000 1.005 348 R CB 0.543 30.844 30.300 0.002 0.000 0.987 348 R HN 0.498 nan 8.270 nan 0.000 0.452 349 I N 0.000 120.568 120.570 -0.003 0.000 2.984 349 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 349 I CA 0.000 61.298 61.300 -0.004 0.000 1.566 349 I CB 0.000 37.997 38.000 -0.006 0.000 1.214 349 I HN 0.000 nan 8.210 nan 0.000 0.494