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 3agv_1_A DATA FIRST_RESID 241 DATA SEQUENCE FLFPPKPKDT LMISRTPEVT cVXXXXXXXX XEVKFNWYVD GVEVHNAKTK DATA SEQUENCE PREEQYXXXX XVVSVLTVLH QDWLNGKEYK cXXXXXXXXX XXXKTISKAK DATA SEQUENCE GQPREPQVYT LPPSRDELTK NQVSLTcLVK GFYPSDIAVE WESNGQPENN DATA SEQUENCE YKTTPPVLDS DGSFFLYSKL TVDKSRWQQG NVFScSVMHE ALHNHYTQKS DATA SEQUENCE LSL 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 241 F HA 0.000 nan 4.527 nan 0.000 0.279 241 F C 0.000 175.566 175.800 -0.390 0.000 0.967 241 F CA 0.000 57.840 58.000 -0.267 0.000 1.383 241 F CB 0.000 38.851 39.000 -0.249 0.000 1.145 242 L N 4.592 125.656 121.223 -0.265 0.000 2.257 242 L HA 0.726 5.064 4.340 -0.003 0.000 0.290 242 L C -1.272 175.423 176.870 -0.292 0.000 1.044 242 L CA -0.261 54.497 54.840 -0.137 0.000 0.810 242 L CB -0.010 42.031 42.059 -0.030 0.000 1.193 242 L HN 0.363 nan 8.230 nan 0.000 0.425 243 F N 6.446 126.465 119.950 0.115 0.000 2.425 243 F HA 0.675 5.198 4.527 -0.006 0.000 0.331 243 F C -1.859 173.946 175.800 0.008 0.000 1.085 243 F CA -2.120 55.919 58.000 0.065 0.000 1.028 243 F CB 0.755 39.778 39.000 0.037 0.000 1.177 243 F HN 0.432 nan 8.300 nan 0.000 0.487 244 P HA 0.255 nan 4.420 nan 0.000 0.278 244 P C -2.717 174.424 177.300 -0.265 0.000 1.266 244 P CA -1.500 61.542 63.100 -0.095 0.000 0.807 244 P CB 0.713 32.470 31.700 0.095 0.000 1.094 245 P HA 0.215 nan 4.420 nan 0.000 0.276 245 P C -0.478 176.612 177.300 -0.351 0.000 1.261 245 P CA -0.339 62.449 63.100 -0.520 0.000 0.800 245 P CB 0.549 31.778 31.700 -0.785 0.000 1.066 246 K N 1.553 121.799 120.400 -0.257 0.000 2.322 246 K HA 0.156 4.475 4.320 -0.003 0.000 0.283 246 K C -1.714 174.791 176.600 -0.159 0.000 1.042 246 K CA -1.780 54.408 56.287 -0.165 0.000 0.958 246 K CB -0.210 32.216 32.500 -0.123 0.000 0.984 246 K HN 0.227 nan 8.250 nan 0.000 0.473 247 P HA -0.232 nan 4.420 nan 0.000 0.217 247 P C 0.914 178.171 177.300 -0.071 0.000 1.158 247 P CA 1.691 64.742 63.100 -0.081 0.000 0.887 247 P CB 0.290 31.955 31.700 -0.057 0.000 0.792 248 K N -0.728 119.638 120.400 -0.057 0.000 2.009 248 K HA -0.188 4.130 4.320 -0.003 0.000 0.210 248 K C 1.769 178.358 176.600 -0.019 0.000 1.049 248 K CA 1.906 58.174 56.287 -0.031 0.000 0.929 248 K CB -0.826 31.663 32.500 -0.018 0.000 0.714 248 K HN 0.158 nan 8.250 nan 0.000 0.440 249 D N 0.023 120.392 120.400 -0.053 0.000 2.149 249 D HA -0.175 4.463 4.640 -0.003 0.000 0.194 249 D C 2.006 178.304 176.300 -0.003 0.000 1.001 249 D CA 2.089 56.057 54.000 -0.053 0.000 0.849 249 D CB -0.667 40.036 40.800 -0.161 0.000 0.939 249 D HN 0.418 nan 8.370 nan 0.000 0.449 250 T N -1.875 112.635 114.554 -0.074 0.000 3.023 250 T HA 0.039 4.388 4.350 -0.003 0.000 0.266 250 T C 2.193 176.973 174.700 0.133 0.000 1.093 250 T CA 0.364 62.467 62.100 0.004 0.000 1.129 250 T CB -0.254 68.563 68.868 -0.086 0.000 0.899 250 T HN 0.108 nan 8.240 nan 0.000 0.491 251 L N 0.371 121.616 121.223 0.038 0.000 2.121 251 L HA 0.373 4.712 4.340 -0.003 0.000 0.200 251 L C 1.569 178.428 176.870 -0.019 0.000 1.077 251 L CA 0.358 55.186 54.840 -0.020 0.000 0.766 251 L CB -0.289 41.750 42.059 -0.033 0.000 0.931 251 L HN 0.387 nan 8.230 nan 0.000 0.452 252 M N 0.494 120.095 119.600 0.001 0.000 2.188 252 M HA 0.261 4.739 4.480 -0.003 0.000 0.357 252 M C 1.116 177.355 176.300 -0.101 0.000 1.204 252 M CA -0.226 55.051 55.300 -0.038 0.000 1.095 252 M CB 1.345 33.947 32.600 0.003 0.000 1.604 252 M HN 0.144 nan 8.290 nan 0.000 0.464 253 I N 0.746 121.166 120.570 -0.250 0.000 2.208 253 I HA -0.219 3.950 4.170 -0.003 0.000 0.245 253 I C 2.257 178.324 176.117 -0.084 0.000 1.097 253 I CA 1.941 63.022 61.300 -0.365 0.000 1.363 253 I CB -0.871 36.960 38.000 -0.282 0.000 1.051 253 I HN 0.962 nan 8.210 nan 0.000 0.413 254 S N 1.321 116.994 115.700 -0.046 0.000 2.392 254 S HA -0.185 4.283 4.470 -0.003 0.000 0.232 254 S C 1.330 175.944 174.600 0.022 0.000 1.041 254 S CA 0.811 59.006 58.200 -0.009 0.000 1.026 254 S CB -0.721 62.473 63.200 -0.009 0.000 0.845 254 S HN 0.553 nan 8.310 nan 0.000 0.465 255 R N 1.424 121.954 120.500 0.049 0.000 2.549 255 R HA 0.470 4.809 4.340 -0.003 0.000 0.267 255 R C -0.319 176.040 176.300 0.098 0.000 1.045 255 R CA 0.188 56.317 56.100 0.050 0.000 1.115 255 R CB 0.812 31.129 30.300 0.028 0.000 1.121 255 R HN 0.446 nan 8.270 nan 0.000 0.543 256 T N -0.322 114.224 114.554 -0.013 0.000 2.809 256 T HA 0.364 4.713 4.350 -0.003 0.000 0.296 256 T C -2.324 172.242 174.700 -0.224 0.000 1.015 256 T CA -2.090 59.947 62.100 -0.106 0.000 0.954 256 T CB 1.548 70.362 68.868 -0.090 0.000 0.950 256 T HN 0.340 nan 8.240 nan 0.000 0.450 257 P HA 0.315 nan 4.420 nan 0.000 0.275 257 P C -0.656 176.400 177.300 -0.407 0.000 1.228 257 P CA -0.095 62.749 63.100 -0.426 0.000 0.786 257 P CB 0.763 32.127 31.700 -0.560 0.000 0.927 258 E N 0.578 120.530 120.200 -0.413 0.000 2.372 258 E HA 0.475 4.823 4.350 -0.003 0.000 0.279 258 E C -1.497 174.872 176.600 -0.386 0.000 0.946 258 E CA -1.095 55.076 56.400 -0.382 0.000 0.769 258 E CB 1.301 30.830 29.700 -0.286 0.000 1.230 258 E HN 0.041 nan 8.360 nan 0.000 0.442 259 V N 1.284 120.982 119.914 -0.359 0.000 2.837 259 V HA 0.545 4.663 4.120 -0.003 0.000 0.310 259 V C -0.219 175.881 176.094 0.010 0.000 1.059 259 V CA -0.342 61.851 62.300 -0.178 0.000 1.004 259 V CB 1.853 33.635 31.823 -0.068 0.000 1.045 259 V HN 0.843 nan 8.190 nan 0.000 0.465 260 T N 1.178 115.864 114.554 0.221 0.000 2.881 260 T HA 0.150 4.498 4.350 -0.003 0.000 0.291 260 T C -0.286 174.665 174.700 0.418 0.000 0.990 260 T CA -0.231 62.048 62.100 0.300 0.000 0.976 260 T CB 1.137 70.113 68.868 0.179 0.000 0.970 260 T HN 0.769 nan 8.240 nan 0.000 0.438 261 c N 5.769 124.588 118.600 0.365 0.000 2.293 261 c HA 0.414 4.982 4.570 -0.003 0.000 0.380 261 c C 1.257 175.437 174.090 0.150 0.000 1.343 261 c CA -0.394 55.992 56.329 0.096 0.000 1.754 261 c CB -2.592 39.725 42.510 -0.322 0.000 2.265 261 c HN 0.752 nan 8.230 nan 0.000 0.579 273 V N 1.878 121.726 119.914 -0.109 0.000 2.370 273 V HA 0.425 4.543 4.120 -0.003 0.000 0.283 273 V C -0.278 175.602 176.094 -0.357 0.000 1.023 273 V CA -0.817 61.328 62.300 -0.257 0.000 0.857 273 V CB 1.144 32.828 31.823 -0.231 0.000 0.985 273 V HN 0.265 nan 8.190 nan 0.000 0.443 274 K N 4.639 124.764 120.400 -0.458 0.000 2.358 274 K HA 0.770 5.088 4.320 -0.003 0.000 0.260 274 K C -1.293 175.039 176.600 -0.448 0.000 0.956 274 K CA -0.397 55.696 56.287 -0.323 0.000 0.834 274 K CB 1.070 33.482 32.500 -0.146 0.000 1.102 274 K HN 0.295 nan 8.250 nan 0.000 0.431 275 F N 1.250 121.231 119.950 0.052 0.000 2.492 275 F HA 0.523 5.050 4.527 0.000 0.000 0.327 275 F C -0.479 175.358 175.800 0.062 0.000 1.079 275 F CA -0.873 57.143 58.000 0.027 0.000 0.967 275 F CB 2.022 41.089 39.000 0.111 0.000 1.169 275 F HN 0.513 nan 8.300 nan 0.000 0.472 276 N N 1.661 120.487 118.700 0.210 0.000 2.594 276 N HA 0.231 4.970 4.740 -0.003 0.000 0.280 276 N C -1.981 173.590 175.510 0.101 0.000 1.156 276 N CA -0.515 52.634 53.050 0.165 0.000 0.831 276 N CB 0.757 39.400 38.487 0.260 0.000 1.379 276 N HN 0.413 nan 8.380 nan 0.000 0.536 277 W N 1.747 123.005 121.300 -0.070 0.000 2.376 277 W HA 0.481 5.155 4.660 0.024 0.000 0.322 277 W C -0.546 175.802 176.519 -0.284 0.000 1.160 277 W CA -0.222 57.116 57.345 -0.012 0.000 1.218 277 W CB 0.620 30.080 29.460 -0.001 0.000 1.205 277 W HN 0.333 nan 8.180 nan 0.000 0.559 278 Y N 1.464 121.911 120.300 0.245 0.000 2.322 278 Y HA 0.394 4.949 4.550 0.009 0.000 0.324 278 Y C -0.372 175.561 175.900 0.055 0.000 1.027 278 Y CA -1.485 56.677 58.100 0.104 0.000 1.179 278 Y CB 0.818 39.306 38.460 0.048 0.000 1.136 278 Y HN -0.012 nan 8.280 nan 0.000 0.449 279 V N 4.409 124.375 119.914 0.087 0.000 2.372 279 V HA 0.115 4.233 4.120 -0.003 0.000 0.261 279 V C 0.140 176.169 176.094 -0.108 0.000 1.055 279 V CA -0.321 61.902 62.300 -0.129 0.000 0.930 279 V CB 0.262 31.990 31.823 -0.157 0.000 1.031 279 V HN 0.916 nan 8.190 nan 0.000 0.479 280 D N 4.598 124.918 120.400 -0.133 0.000 2.837 280 D HA -0.229 4.409 4.640 -0.003 0.000 0.230 280 D C 1.234 177.531 176.300 -0.006 0.000 1.152 280 D CA 1.465 55.417 54.000 -0.080 0.000 0.736 280 D CB -0.994 39.748 40.800 -0.096 0.000 1.084 280 D HN 1.171 nan 8.370 nan 0.000 0.429 281 G N -1.506 107.330 108.800 0.059 0.000 2.956 281 G HA2 -0.356 3.602 3.960 -0.003 0.000 0.210 281 G HA3 -0.356 3.602 3.960 -0.003 0.000 0.210 281 G C 0.382 175.417 174.900 0.225 0.000 1.316 281 G CA -0.069 45.102 45.100 0.117 0.000 0.819 281 G HN 0.679 nan 8.290 nan 0.000 0.544 282 V N 3.574 123.552 119.914 0.106 0.000 2.500 282 V HA 0.312 4.430 4.120 -0.003 0.000 0.267 282 V C 0.994 177.086 176.094 -0.003 0.000 0.977 282 V CA 1.102 63.438 62.300 0.061 0.000 1.151 282 V CB -0.039 31.790 31.823 0.009 0.000 1.013 282 V HN 0.772 nan 8.190 nan 0.000 0.467 283 E N 5.761 125.922 120.200 -0.066 0.000 2.568 283 E HA 0.124 4.473 4.350 -0.003 0.000 0.262 283 E C -0.562 175.756 176.600 -0.470 0.000 0.961 283 E CA 0.266 56.370 56.400 -0.494 0.000 0.945 283 E CB 0.725 30.083 29.700 -0.570 0.000 0.924 283 E HN 0.389 nan 8.360 nan 0.000 0.467 284 V N 4.817 124.438 119.914 -0.488 0.000 2.864 284 V HA 0.284 4.402 4.120 -0.003 0.000 0.314 284 V C 0.139 175.878 176.094 -0.592 0.000 1.073 284 V CA -0.779 61.213 62.300 -0.514 0.000 0.956 284 V CB 1.972 33.674 31.823 -0.202 0.000 1.023 284 V HN 0.868 nan 8.190 nan 0.000 0.435 285 H N 1.799 120.851 119.070 -0.030 0.000 2.581 285 H HA 0.166 4.713 4.556 -0.014 0.000 0.275 285 H C 0.841 176.147 175.328 -0.037 0.000 1.126 285 H CA 0.239 56.278 56.048 -0.016 0.000 1.097 285 H CB 0.090 29.847 29.762 -0.009 0.000 1.626 285 H HN 0.843 nan 8.280 nan 0.000 0.565 286 N N 0.451 119.131 118.700 -0.033 0.000 2.280 286 N HA 0.195 4.934 4.740 -0.003 0.000 0.192 286 N C 0.836 176.255 175.510 -0.151 0.000 1.109 286 N CA -0.109 52.900 53.050 -0.069 0.000 0.855 286 N CB 0.649 39.087 38.487 -0.081 0.000 0.974 286 N HN 0.014 nan 8.380 nan 0.000 0.482 287 A N 1.535 124.223 122.820 -0.220 0.000 2.409 287 A HA 0.269 4.587 4.320 -0.003 0.000 0.246 287 A C 0.003 177.494 177.584 -0.156 0.000 1.099 287 A CA 0.238 52.068 52.037 -0.346 0.000 0.789 287 A CB 0.322 19.035 19.000 -0.478 0.000 1.053 287 A HN 0.365 nan 8.150 nan 0.000 0.503 288 K N -0.651 119.655 120.400 -0.157 0.000 2.542 288 K HA 0.503 4.821 4.320 -0.003 0.000 0.259 288 K C -0.858 175.708 176.600 -0.057 0.000 0.932 288 K CA -0.394 55.850 56.287 -0.071 0.000 0.820 288 K CB 2.209 34.661 32.500 -0.080 0.000 1.345 288 K HN 0.925 nan 8.250 nan 0.000 0.432 289 T N -0.947 113.609 114.554 0.003 0.000 2.940 289 T HA 0.570 4.918 4.350 -0.003 0.000 0.288 289 T C -0.289 174.426 174.700 0.026 0.000 1.045 289 T CA -0.736 61.377 62.100 0.022 0.000 1.018 289 T CB 1.729 70.668 68.868 0.117 0.000 1.151 289 T HN 0.437 nan 8.240 nan 0.000 0.529 290 K N 0.604 121.025 120.400 0.035 0.000 2.380 290 K HA 0.591 4.910 4.320 -0.003 0.000 0.243 290 K C -2.089 174.539 176.600 0.046 0.000 1.071 290 K CA -2.055 54.248 56.287 0.027 0.000 0.942 290 K CB 0.339 32.846 32.500 0.010 0.000 1.324 290 K HN 0.419 nan 8.250 nan 0.000 0.517 291 P HA 0.017 nan 4.420 nan 0.000 0.323 291 P C -0.726 176.606 177.300 0.054 0.000 1.374 291 P CA 0.202 63.326 63.100 0.040 0.000 0.798 291 P CB 0.380 32.095 31.700 0.026 0.000 1.763 292 R N -1.385 119.144 120.500 0.048 0.000 3.003 292 R HA 0.459 4.798 4.340 -0.003 0.000 0.251 292 R C 0.458 176.787 176.300 0.048 0.000 1.265 292 R CA -0.691 55.444 56.100 0.057 0.000 1.026 292 R CB 0.098 30.432 30.300 0.057 0.000 1.307 292 R HN 0.330 nan 8.270 nan 0.000 0.475 293 E N 0.430 120.662 120.200 0.054 0.000 4.168 293 E HA 0.501 4.849 4.350 -0.003 0.000 0.270 293 E C -0.534 176.094 176.600 0.046 0.000 0.941 293 E CA -0.258 56.172 56.400 0.050 0.000 1.248 293 E CB 0.139 29.875 29.700 0.060 0.000 2.362 293 E HN 0.489 nan 8.360 nan 0.000 0.486 294 E N -0.637 119.596 120.200 0.054 0.000 2.233 294 E HA 0.110 4.458 4.350 -0.003 0.000 0.223 294 E C 0.027 176.664 176.600 0.060 0.000 1.048 294 E CA -0.426 56.003 56.400 0.047 0.000 0.883 294 E CB 0.526 30.250 29.700 0.040 0.000 1.925 294 E HN 0.347 nan 8.360 nan 0.000 0.460 295 Q N -0.142 119.688 119.800 0.050 0.000 2.551 295 Q HA -0.359 3.980 4.340 -0.003 0.000 0.469 295 Q C 0.628 176.667 176.000 0.066 0.000 0.576 295 Q CA 1.622 57.457 55.803 0.054 0.000 0.967 295 Q CB -1.861 26.927 28.738 0.083 0.000 2.466 295 Q HN 0.532 nan 8.270 nan 0.000 1.053 303 V N 3.330 123.360 119.914 0.192 0.000 0.691 303 V HA 0.068 4.187 4.120 -0.003 0.000 0.092 303 V C 0.495 176.568 176.094 -0.036 0.000 0.770 303 V CA 1.197 63.554 62.300 0.095 0.000 3.097 303 V CB -1.736 30.150 31.823 0.105 0.000 0.182 303 V HN 3.072 nan 8.190 nan 0.000 0.067 304 S N -1.059 114.585 115.700 -0.094 0.000 3.030 304 S HA 0.103 4.571 4.470 -0.003 0.000 0.855 304 S C -0.909 173.652 174.600 -0.066 0.000 0.973 304 S CA 0.653 58.715 58.200 -0.231 0.000 1.342 304 S CB -0.699 61.904 63.200 -0.994 0.000 0.961 304 S HN 2.606 nan 8.310 nan 0.000 0.275 305 V N 3.611 123.448 119.914 -0.128 0.000 2.709 305 V HA 0.920 5.038 4.120 -0.003 0.000 0.308 305 V C -0.494 175.303 176.094 -0.495 0.000 1.062 305 V CA -0.952 61.219 62.300 -0.215 0.000 0.901 305 V CB 1.862 33.586 31.823 -0.165 0.000 1.003 305 V HN 1.279 nan 8.190 nan 0.000 0.425 306 L N 5.255 126.004 121.223 -0.789 0.000 2.295 306 L HA 0.677 5.016 4.340 -0.003 0.000 0.281 306 L C 0.639 177.197 176.870 -0.520 0.000 1.018 306 L CA 0.158 54.457 54.840 -0.902 0.000 0.841 306 L CB 1.392 42.503 42.059 -1.579 0.000 1.218 306 L HN 1.051 nan 8.230 nan 0.000 0.424 307 T N 3.040 117.373 114.554 -0.368 0.000 2.769 307 T HA 0.432 4.781 4.350 -0.003 0.000 0.293 307 T C 0.432 174.984 174.700 -0.246 0.000 0.931 307 T CA -0.209 61.719 62.100 -0.287 0.000 1.139 307 T CB 0.160 68.899 68.868 -0.214 0.000 0.881 307 T HN 0.646 nan 8.240 nan 0.000 0.532 308 V N 2.134 121.880 119.914 -0.279 0.000 3.134 308 V HA 0.696 4.815 4.120 -0.003 0.000 0.313 308 V C -0.093 175.915 176.094 -0.144 0.000 1.069 308 V CA -1.339 60.861 62.300 -0.167 0.000 1.048 308 V CB 0.693 32.332 31.823 -0.307 0.000 1.119 308 V HN 0.704 nan 8.190 nan 0.000 0.461 309 L N 1.895 123.117 121.223 -0.002 0.000 2.289 309 L HA 0.484 4.823 4.340 -0.003 0.000 0.285 309 L C 1.188 178.078 176.870 0.034 0.000 1.049 309 L CA 0.282 55.123 54.840 0.000 0.000 0.804 309 L CB 0.436 42.541 42.059 0.076 0.000 1.195 309 L HN 0.802 nan 8.230 nan 0.000 0.428 310 H N 0.577 119.669 119.070 0.037 0.000 2.272 310 H HA -0.284 4.269 4.556 -0.004 0.000 0.289 310 H C 1.736 177.119 175.328 0.090 0.000 1.100 310 H CA 2.584 58.657 56.048 0.042 0.000 1.209 310 H CB 0.085 29.848 29.762 0.002 0.000 1.348 310 H HN 0.701 nan 8.280 nan 0.000 0.481 311 Q N 0.132 120.058 119.800 0.211 0.000 2.170 311 Q HA -0.180 4.159 4.340 -0.003 0.000 0.203 311 Q C 1.317 177.400 176.000 0.139 0.000 0.976 311 Q CA 1.537 57.426 55.803 0.143 0.000 0.858 311 Q CB 0.164 28.968 28.738 0.110 0.000 0.907 311 Q HN 0.540 nan 8.270 nan 0.000 0.433 312 D N -0.223 120.280 120.400 0.172 0.000 2.077 312 D HA -0.206 4.433 4.640 -0.003 0.000 0.196 312 D C 1.441 177.891 176.300 0.250 0.000 0.986 312 D CA 0.873 54.990 54.000 0.195 0.000 0.829 312 D CB -0.682 40.273 40.800 0.258 0.000 0.983 312 D HN 0.469 nan 8.370 nan 0.000 0.453 313 W N 1.381 122.766 121.300 0.141 0.000 2.338 313 W HA -0.210 4.443 4.660 -0.012 0.000 0.304 313 W C 1.915 178.468 176.519 0.057 0.000 1.212 313 W CA 0.529 57.940 57.345 0.110 0.000 1.264 313 W CB -0.351 29.078 29.460 -0.051 0.000 1.142 313 W HN -0.035 nan 8.180 nan 0.000 0.512 314 L N 1.887 123.188 121.223 0.129 0.000 2.083 314 L HA -0.187 4.151 4.340 -0.003 0.000 0.209 314 L C 1.511 178.348 176.870 -0.055 0.000 1.083 314 L CA 1.737 56.585 54.840 0.013 0.000 0.752 314 L CB -1.078 41.008 42.059 0.045 0.000 0.899 314 L HN -0.098 nan 8.230 nan 0.000 0.433 315 N N 0.205 118.892 118.700 -0.022 0.000 2.346 315 N HA 0.115 4.854 4.740 -0.003 0.000 0.225 315 N C 0.959 176.421 175.510 -0.080 0.000 1.144 315 N CA 0.785 53.816 53.050 -0.031 0.000 0.837 315 N CB -0.036 38.454 38.487 0.005 0.000 1.069 315 N HN 0.349 nan 8.380 nan 0.000 0.487 316 G N 1.336 110.028 108.800 -0.179 0.000 2.379 316 G HA2 -0.339 3.619 3.960 -0.003 0.000 0.297 316 G HA3 -0.339 3.619 3.960 -0.003 0.000 0.297 316 G C 0.211 175.014 174.900 -0.161 0.000 1.004 316 G CA 0.354 45.307 45.100 -0.245 0.000 0.921 316 G HN 0.340 nan 8.290 nan 0.000 0.511 317 K N 0.062 120.409 120.400 -0.089 0.000 2.336 317 K HA 0.215 4.533 4.320 -0.003 0.000 0.262 317 K C 0.648 177.136 176.600 -0.187 0.000 0.992 317 K CA -0.045 56.159 56.287 -0.139 0.000 0.927 317 K CB 0.482 32.872 32.500 -0.182 0.000 0.956 317 K HN 0.335 nan 8.250 nan 0.000 0.495 318 E N 1.622 121.663 120.200 -0.265 0.000 2.319 318 E HA 0.207 4.555 4.350 -0.003 0.000 0.268 318 E C -0.863 175.550 176.600 -0.311 0.000 1.050 318 E CA -0.134 56.181 56.400 -0.142 0.000 0.878 318 E CB 0.643 30.295 29.700 -0.079 0.000 1.066 318 E HN 0.348 nan 8.360 nan 0.000 0.406 319 Y N 0.391 120.790 120.300 0.165 0.000 2.330 319 Y HA 0.236 4.775 4.550 -0.019 0.000 0.324 319 Y C 0.194 176.238 175.900 0.240 0.000 1.093 319 Y CA -0.835 57.427 58.100 0.270 0.000 1.103 319 Y CB 1.709 40.394 38.460 0.374 0.000 1.183 319 Y HN 0.394 nan 8.280 nan 0.000 0.433 320 K N 1.810 122.414 120.400 0.340 0.000 2.433 320 K HA 0.984 5.302 4.320 -0.003 0.000 0.252 320 K C -0.957 175.653 176.600 0.018 0.000 1.015 320 K CA -0.727 55.647 56.287 0.145 0.000 0.860 320 K CB 2.210 34.748 32.500 0.063 0.000 1.359 320 K HN 0.696 nan 8.250 nan 0.000 0.452 335 T N 2.608 117.174 114.554 0.019 0.000 2.934 335 T HA 0.690 5.039 4.350 -0.003 0.000 0.283 335 T C -0.398 174.366 174.700 0.106 0.000 1.005 335 T CA -0.578 61.564 62.100 0.069 0.000 1.041 335 T CB 1.068 69.961 68.868 0.042 0.000 1.042 335 T HN 0.497 nan 8.240 nan 0.000 0.505 336 I N 1.227 121.914 120.570 0.196 0.000 2.842 336 I HA 0.544 4.713 4.170 -0.003 0.000 0.297 336 I C -0.938 175.361 176.117 0.303 0.000 1.380 336 I CA -0.187 61.253 61.300 0.234 0.000 1.018 336 I CB 1.844 40.011 38.000 0.278 0.000 1.311 336 I HN 0.922 nan 8.210 nan 0.000 0.439 337 S N 5.357 121.139 115.700 0.137 0.000 2.724 337 S HA 0.451 4.920 4.470 -0.003 0.000 0.278 337 S C -1.285 172.975 174.600 -0.567 0.000 1.190 337 S CA -0.915 57.136 58.200 -0.248 0.000 0.860 337 S CB 1.559 64.661 63.200 -0.163 0.000 1.206 337 S HN 0.656 nan 8.310 nan 0.000 0.507 338 K N 0.826 120.645 120.400 -0.969 0.000 2.295 338 K HA 0.527 4.845 4.320 -0.003 0.000 0.270 338 K C 0.497 176.966 176.600 -0.219 0.000 1.011 338 K CA 0.162 56.063 56.287 -0.643 0.000 0.953 338 K CB 0.830 32.878 32.500 -0.753 0.000 0.956 338 K HN 0.873 nan 8.250 nan 0.000 0.477 339 A N 4.046 126.821 122.820 -0.076 0.000 2.555 339 A HA 0.004 4.323 4.320 -0.003 0.000 0.233 339 A C -0.059 177.554 177.584 0.049 0.000 1.060 339 A CA 0.282 52.325 52.037 0.010 0.000 0.759 339 A CB 0.033 19.036 19.000 0.005 0.000 0.995 339 A HN 0.752 nan 8.150 nan 0.000 0.506 340 K N 1.237 121.709 120.400 0.119 0.000 2.106 340 K HA 0.763 5.082 4.320 -0.003 0.000 0.246 340 K C 0.195 176.949 176.600 0.257 0.000 0.987 340 K CA -0.060 56.307 56.287 0.133 0.000 0.904 340 K CB 1.188 33.730 32.500 0.069 0.000 1.071 340 K HN 1.852 nan 8.250 nan 0.000 0.453 341 G N 0.298 109.209 108.800 0.185 0.000 2.406 341 G HA2 -0.092 3.867 3.960 -0.003 0.000 0.680 341 G HA3 -0.092 3.867 3.960 -0.003 0.000 0.680 341 G C -1.704 173.302 174.900 0.176 0.000 1.338 341 G CA -0.986 44.190 45.100 0.127 0.000 0.941 341 G HN 0.611 nan 8.290 nan 0.000 0.633 342 Q N 0.541 120.385 119.800 0.073 0.000 2.286 342 Q HA 0.554 4.893 4.340 -0.003 0.000 0.267 342 Q C -2.123 174.025 176.000 0.247 0.000 1.028 342 Q CA -1.085 54.788 55.803 0.116 0.000 0.901 342 Q CB 0.744 29.513 28.738 0.051 0.000 1.183 342 Q HN 0.390 nan 8.270 nan 0.000 0.392 343 P HA 0.188 nan 4.420 nan 0.000 0.271 343 P C -1.177 176.306 177.300 0.306 0.000 1.216 343 P CA 0.013 63.335 63.100 0.369 0.000 0.776 343 P CB 0.768 32.617 31.700 0.249 0.000 0.881 344 R N 1.549 122.266 120.500 0.363 0.000 2.599 344 R HA 0.325 4.663 4.340 -0.003 0.000 0.295 344 R C 0.006 176.449 176.300 0.239 0.000 0.963 344 R CA -0.929 55.321 56.100 0.251 0.000 0.883 344 R CB 1.833 32.263 30.300 0.216 0.000 1.171 344 R HN 0.527 nan 8.270 nan 0.000 0.450 345 E N 3.389 123.692 120.200 0.171 0.000 2.331 345 E HA 0.270 4.618 4.350 -0.003 0.000 0.272 345 E C -2.312 174.326 176.600 0.063 0.000 1.036 345 E CA -2.001 54.475 56.400 0.128 0.000 0.864 345 E CB 0.781 30.548 29.700 0.112 0.000 1.035 345 E HN 0.142 nan 8.360 nan 0.000 0.408 346 P HA 0.083 nan 4.420 nan 0.000 0.271 346 P C -1.232 176.022 177.300 -0.077 0.000 1.218 346 P CA -0.322 62.763 63.100 -0.024 0.000 0.780 346 P CB 0.666 32.245 31.700 -0.201 0.000 0.901 347 Q N 0.895 120.632 119.800 -0.105 0.000 2.307 347 Q HA 0.496 4.834 4.340 -0.003 0.000 0.262 347 Q C -0.943 174.752 176.000 -0.508 0.000 0.961 347 Q CA -0.529 55.093 55.803 -0.302 0.000 0.882 347 Q CB 1.411 30.024 28.738 -0.208 0.000 1.264 347 Q HN 0.129 nan 8.270 nan 0.000 0.446 348 V N 4.196 123.728 119.914 -0.637 0.000 2.417 348 V HA 0.491 4.609 4.120 -0.003 0.000 0.291 348 V C -1.193 174.521 176.094 -0.633 0.000 1.024 348 V CA -0.733 61.257 62.300 -0.518 0.000 0.861 348 V CB 0.598 32.222 31.823 -0.332 0.000 0.985 348 V HN 0.614 nan 8.190 nan 0.000 0.436 349 Y N 1.844 122.118 120.300 -0.042 0.000 2.391 349 Y HA 0.604 5.152 4.550 -0.002 0.000 0.341 349 Y C 0.584 176.501 175.900 0.028 0.000 0.965 349 Y CA -1.051 57.047 58.100 -0.003 0.000 1.067 349 Y CB 2.188 40.651 38.460 0.005 0.000 1.199 349 Y HN 0.683 nan 8.280 nan 0.000 0.450 350 T N 2.054 116.738 114.554 0.216 0.000 2.829 350 T HA 0.834 5.182 4.350 -0.003 0.000 0.282 350 T C -0.756 174.080 174.700 0.227 0.000 0.990 350 T CA -0.765 61.469 62.100 0.223 0.000 1.028 350 T CB 0.754 69.763 68.868 0.236 0.000 0.951 350 T HN 0.505 nan 8.240 nan 0.000 0.460 351 L N 4.242 125.596 121.223 0.219 0.000 2.362 351 L HA 0.555 4.894 4.340 -0.003 0.000 0.275 351 L C -2.256 174.653 176.870 0.065 0.000 0.998 351 L CA -2.532 52.396 54.840 0.146 0.000 0.820 351 L CB 2.429 44.572 42.059 0.139 0.000 1.270 351 L HN 0.487 nan 8.230 nan 0.000 0.415 352 P HA 0.297 nan 4.420 nan 0.000 0.277 352 P C -2.700 174.471 177.300 -0.214 0.000 1.271 352 P CA -1.564 61.456 63.100 -0.134 0.000 0.795 352 P CB -0.047 31.739 31.700 0.144 0.000 1.101 353 P HA 0.026 nan 4.420 nan 0.000 0.272 353 P C 0.205 177.426 177.300 -0.131 0.000 1.223 353 P CA 0.069 62.991 63.100 -0.297 0.000 0.784 353 P CB 0.337 31.775 31.700 -0.436 0.000 0.923 354 S N 0.916 116.558 115.700 -0.096 0.000 2.572 354 S HA 0.016 4.485 4.470 -0.003 0.000 0.279 354 S C 1.579 176.163 174.600 -0.027 0.000 1.341 354 S CA -0.365 57.808 58.200 -0.045 0.000 1.043 354 S CB 0.014 63.187 63.200 -0.045 0.000 0.887 354 S HN 0.508 nan 8.310 nan 0.000 0.516 355 R N 1.963 122.464 120.500 0.002 0.000 2.127 355 R HA -0.112 4.226 4.340 -0.003 0.000 0.238 355 R C 0.834 177.138 176.300 0.007 0.000 1.134 355 R CA 2.044 58.155 56.100 0.019 0.000 0.975 355 R CB -0.304 30.011 30.300 0.026 0.000 0.865 355 R HN 0.689 nan 8.270 nan 0.000 0.447 356 D N 0.004 120.400 120.400 -0.006 0.000 2.264 356 D HA -0.161 4.478 4.640 -0.003 0.000 0.208 356 D C 1.385 177.673 176.300 -0.020 0.000 0.966 356 D CA 0.980 54.973 54.000 -0.011 0.000 0.864 356 D CB -0.027 40.764 40.800 -0.015 0.000 0.933 356 D HN 0.476 nan 8.370 nan 0.000 0.499 357 E N -0.054 120.126 120.200 -0.034 0.000 2.435 357 E HA -0.065 4.284 4.350 -0.003 0.000 0.195 357 E C 1.260 177.838 176.600 -0.037 0.000 1.029 357 E CA -0.079 56.292 56.400 -0.050 0.000 0.865 357 E CB 0.148 29.796 29.700 -0.086 0.000 0.833 357 E HN 0.003 nan 8.360 nan 0.000 0.510 358 L N 1.005 122.220 121.223 -0.013 0.000 2.642 358 L HA -0.083 4.255 4.340 -0.003 0.000 0.236 358 L C 2.206 179.088 176.870 0.020 0.000 1.169 358 L CA 1.658 56.510 54.840 0.019 0.000 0.851 358 L CB -0.796 41.294 42.059 0.053 0.000 0.968 358 L HN 0.266 nan 8.230 nan 0.000 0.453 359 T N -5.341 109.216 114.554 0.005 0.000 3.040 359 T HA 0.105 4.454 4.350 -0.003 0.000 0.250 359 T C 1.027 175.727 174.700 -0.000 0.000 1.058 359 T CA -0.314 61.790 62.100 0.006 0.000 0.988 359 T CB 0.357 69.227 68.868 0.003 0.000 0.993 359 T HN -0.091 nan 8.240 nan 0.000 0.519 360 K N 1.908 122.302 120.400 -0.010 0.000 2.102 360 K HA 0.362 4.680 4.320 -0.003 0.000 0.244 360 K C 0.810 177.404 176.600 -0.010 0.000 1.021 360 K CA -0.395 55.883 56.287 -0.016 0.000 0.913 360 K CB 0.509 32.990 32.500 -0.032 0.000 1.062 360 K HN 0.216 nan 8.250 nan 0.000 0.485 361 N N 0.265 118.958 118.700 -0.012 0.000 2.270 361 N HA -0.144 4.595 4.740 -0.003 0.000 0.181 361 N C -0.263 175.240 175.510 -0.011 0.000 1.016 361 N CA 0.859 53.907 53.050 -0.005 0.000 0.870 361 N CB 0.206 38.689 38.487 -0.006 0.000 0.979 361 N HN 0.348 nan 8.380 nan 0.000 0.431 362 Q N 0.055 119.835 119.800 -0.033 0.000 2.387 362 Q HA 0.513 4.851 4.340 -0.003 0.000 0.273 362 Q C -0.834 175.111 176.000 -0.091 0.000 1.089 362 Q CA -0.773 54.996 55.803 -0.057 0.000 0.824 362 Q CB 2.702 31.400 28.738 -0.066 0.000 1.367 362 Q HN -0.008 nan 8.270 nan 0.000 0.443 363 V N -2.194 117.634 119.914 -0.143 0.000 3.046 363 V HA 0.860 4.979 4.120 -0.003 0.000 0.316 363 V C -0.598 175.318 176.094 -0.297 0.000 1.104 363 V CA -0.862 61.307 62.300 -0.218 0.000 1.006 363 V CB 2.289 33.943 31.823 -0.283 0.000 1.058 363 V HN 0.661 nan 8.190 nan 0.000 0.440 364 S N 2.903 118.415 115.700 -0.314 0.000 2.442 364 S HA 0.721 5.189 4.470 -0.003 0.000 0.297 364 S C -0.465 173.877 174.600 -0.429 0.000 1.131 364 S CA -0.526 57.480 58.200 -0.324 0.000 1.092 364 S CB 0.790 63.865 63.200 -0.209 0.000 0.998 364 S HN 0.644 nan 8.310 nan 0.000 0.478 365 L N 3.197 124.105 121.223 -0.525 0.000 2.296 365 L HA 0.497 4.835 4.340 -0.003 0.000 0.286 365 L C -0.043 176.671 176.870 -0.259 0.000 1.023 365 L CA -0.480 54.031 54.840 -0.549 0.000 0.812 365 L CB 1.472 43.004 42.059 -0.878 0.000 1.223 365 L HN 0.503 nan 8.230 nan 0.000 0.421 366 T N 1.465 116.047 114.554 0.048 0.000 2.797 366 T HA 0.264 4.612 4.350 -0.003 0.000 0.279 366 T C -0.706 174.282 174.700 0.481 0.000 0.991 366 T CA -0.327 61.949 62.100 0.294 0.000 0.979 366 T CB 1.621 70.608 68.868 0.198 0.000 0.943 366 T HN 0.604 nan 8.240 nan 0.000 0.444 367 c N 5.462 124.381 118.600 0.531 0.000 2.301 367 c HA 0.741 5.310 4.570 -0.003 0.000 0.323 367 c C -0.441 173.754 174.090 0.176 0.000 1.265 367 c CA -0.939 55.538 56.329 0.246 0.000 1.503 367 c CB -1.083 41.374 42.510 -0.088 0.000 2.195 367 c HN 0.852 nan 8.230 nan 0.000 0.477 368 L N 7.746 129.027 121.223 0.095 0.000 2.282 368 L HA 0.755 5.094 4.340 -0.003 0.000 0.288 368 L C -0.745 176.079 176.870 -0.077 0.000 1.033 368 L CA 0.219 54.985 54.840 -0.123 0.000 0.807 368 L CB 1.448 43.431 42.059 -0.126 0.000 1.209 368 L HN 0.491 nan 8.230 nan 0.000 0.423 369 V N 6.003 125.877 119.914 -0.066 0.000 2.376 369 V HA 0.554 4.672 4.120 -0.003 0.000 0.287 369 V C -0.309 175.933 176.094 0.246 0.000 1.015 369 V CA -0.617 61.691 62.300 0.014 0.000 0.834 369 V CB 1.111 32.898 31.823 -0.061 0.000 1.001 369 V HN 0.888 nan 8.190 nan 0.000 0.428 370 K N 2.358 122.880 120.400 0.204 0.000 2.443 370 K HA 0.859 5.177 4.320 -0.003 0.000 0.251 370 K C 0.497 177.222 176.600 0.210 0.000 0.972 370 K CA -0.382 56.054 56.287 0.248 0.000 0.833 370 K CB 2.184 34.759 32.500 0.126 0.000 1.317 370 K HN 0.919 nan 8.250 nan 0.000 0.441 371 G N 0.825 109.702 108.800 0.127 0.000 2.137 371 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.237 371 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.237 371 G C -0.421 174.565 174.900 0.143 0.000 1.002 371 G CA 0.496 45.653 45.100 0.096 0.000 0.702 371 G HN 0.660 nan 8.290 nan 0.000 0.515 372 F N -1.248 118.741 119.950 0.065 0.000 2.440 372 F HA 0.893 5.419 4.527 -0.003 0.000 0.328 372 F C -0.310 175.627 175.800 0.228 0.000 1.070 372 F CA -2.640 55.343 58.000 -0.027 0.000 1.011 372 F CB 1.327 40.078 39.000 -0.416 0.000 1.226 372 F HN 0.208 nan 8.300 nan 0.000 0.491 373 Y N 1.891 122.392 120.300 0.336 0.000 2.424 373 Y HA 0.456 5.005 4.550 -0.002 0.000 0.323 373 Y C -3.031 173.135 175.900 0.442 0.000 1.174 373 Y CA -2.280 56.039 58.100 0.365 0.000 1.060 373 Y CB 2.161 40.774 38.460 0.255 0.000 1.314 373 Y HN 0.448 nan 8.280 nan 0.000 0.439 374 P HA 0.098 nan 4.420 nan 0.000 0.275 374 P C 0.283 177.456 177.300 -0.211 0.000 1.270 374 P CA 0.538 63.099 63.100 -0.899 0.000 0.791 374 P CB 0.671 32.032 31.700 -0.565 0.000 1.089 375 S N -2.491 112.902 115.700 -0.513 0.000 2.522 375 S HA -0.029 4.440 4.470 -0.003 0.000 0.227 375 S C 0.206 174.792 174.600 -0.024 0.000 0.986 375 S CA 0.381 58.308 58.200 -0.455 0.000 0.929 375 S CB -1.064 61.380 63.200 -1.260 0.000 0.769 375 S HN 0.311 nan 8.310 nan 0.000 0.529 376 D N 1.594 121.967 120.400 -0.044 0.000 2.389 376 D HA 0.525 5.163 4.640 -0.003 0.000 0.263 376 D C -0.431 175.885 176.300 0.027 0.000 1.255 376 D CA 0.539 54.527 54.000 -0.020 0.000 0.914 376 D CB 0.368 41.149 40.800 -0.031 0.000 1.116 376 D HN 0.442 nan 8.370 nan 0.000 0.502 377 I N 0.581 121.135 120.570 -0.028 0.000 3.149 377 I HA 0.662 4.830 4.170 -0.003 0.000 0.310 377 I C -1.776 174.277 176.117 -0.107 0.000 1.343 377 I CA -0.884 60.359 61.300 -0.095 0.000 0.955 377 I CB 1.694 39.461 38.000 -0.389 0.000 1.309 377 I HN 0.372 nan 8.210 nan 0.000 0.478 378 A N 4.497 127.240 122.820 -0.127 0.000 2.408 378 A HA 0.760 5.079 4.320 -0.003 0.000 0.295 378 A C -1.895 175.604 177.584 -0.142 0.000 1.040 378 A CA -0.425 51.558 52.037 -0.090 0.000 0.707 378 A CB 1.646 20.616 19.000 -0.050 0.000 1.235 378 A HN 0.365 nan 8.150 nan 0.000 0.418 379 V N 2.311 122.157 119.914 -0.113 0.000 2.540 379 V HA 0.595 4.713 4.120 -0.003 0.000 0.302 379 V C -0.081 175.909 176.094 -0.173 0.000 1.035 379 V CA -0.378 61.805 62.300 -0.194 0.000 0.873 379 V CB 1.640 33.352 31.823 -0.186 0.000 0.992 379 V HN 1.019 nan 8.190 nan 0.000 0.428 380 E N 1.992 121.992 120.200 -0.333 0.000 2.410 380 E HA 0.563 4.911 4.350 -0.003 0.000 0.269 380 E C -1.846 174.388 176.600 -0.610 0.000 0.937 380 E CA -0.720 55.421 56.400 -0.431 0.000 0.793 380 E CB 2.777 32.384 29.700 -0.154 0.000 1.314 380 E HN 0.603 nan 8.360 nan 0.000 0.447 381 W N 1.154 122.034 121.300 -0.699 0.000 2.819 381 W HA 0.319 4.977 4.660 -0.002 0.000 0.337 381 W C -0.305 176.144 176.519 -0.117 0.000 1.077 381 W CA -0.219 56.907 57.345 -0.364 0.000 1.226 381 W CB 1.684 30.902 29.460 -0.403 0.000 1.419 381 W HN 0.451 nan 8.180 nan 0.000 0.502 382 E N 0.561 120.954 120.200 0.322 0.000 2.458 382 E HA 0.798 5.146 4.350 -0.003 0.000 0.278 382 E C -1.535 175.240 176.600 0.292 0.000 1.004 382 E CA -1.193 55.360 56.400 0.255 0.000 0.823 382 E CB 2.125 31.915 29.700 0.149 0.000 1.396 382 E HN 0.093 nan 8.360 nan 0.000 0.463 383 S N 0.253 116.051 115.700 0.164 0.000 2.562 383 S HA 0.303 4.772 4.470 -0.003 0.000 0.274 383 S C -1.050 173.546 174.600 -0.007 0.000 1.160 383 S CA -0.464 57.745 58.200 0.014 0.000 0.933 383 S CB 0.492 63.619 63.200 -0.121 0.000 1.100 383 S HN 0.699 nan 8.310 nan 0.000 0.468 384 N N 2.565 121.241 118.700 -0.040 0.000 2.735 384 N HA -0.190 4.549 4.740 -0.003 0.000 0.248 384 N C 0.815 176.329 175.510 0.007 0.000 1.083 384 N CA 1.439 54.474 53.050 -0.024 0.000 0.703 384 N CB -1.642 36.826 38.487 -0.032 0.000 1.005 384 N HN 1.681 nan 8.380 nan 0.000 0.550 385 G N -1.134 107.681 108.800 0.024 0.000 2.166 385 G HA2 -0.343 3.615 3.960 -0.003 0.000 0.260 385 G HA3 -0.343 3.615 3.960 -0.003 0.000 0.260 385 G C -0.172 174.756 174.900 0.046 0.000 0.986 385 G CA 0.748 45.868 45.100 0.033 0.000 0.683 385 G HN 0.497 nan 8.290 nan 0.000 0.527 386 Q N 0.283 120.119 119.800 0.060 0.000 2.333 386 Q HA 0.407 4.746 4.340 -0.003 0.000 0.267 386 Q C -2.453 173.616 176.000 0.114 0.000 1.012 386 Q CA -2.021 53.827 55.803 0.075 0.000 0.824 386 Q CB 2.675 31.452 28.738 0.064 0.000 1.290 386 Q HN 0.302 nan 8.270 nan 0.000 0.449 387 P HA -0.000 nan 4.420 nan 0.000 0.268 387 P C -0.228 177.200 177.300 0.212 0.000 1.204 387 P CA 0.060 63.262 63.100 0.170 0.000 0.768 387 P CB 1.064 32.862 31.700 0.163 0.000 0.842 388 E N 2.434 122.802 120.200 0.281 0.000 2.349 388 E HA 0.054 4.402 4.350 -0.003 0.000 0.265 388 E C 0.981 177.799 176.600 0.363 0.000 1.064 388 E CA -0.355 56.229 56.400 0.307 0.000 0.886 388 E CB 0.920 30.817 29.700 0.327 0.000 1.036 388 E HN 0.480 nan 8.360 nan 0.000 0.413 389 N N 2.692 121.530 118.700 0.231 0.000 2.240 389 N HA -0.120 4.619 4.740 -0.003 0.000 0.187 389 N C 0.231 175.778 175.510 0.061 0.000 1.042 389 N CA 0.468 53.600 53.050 0.137 0.000 0.861 389 N CB 0.003 38.533 38.487 0.072 0.000 1.026 389 N HN 0.443 nan 8.380 nan 0.000 0.441 390 N N 0.214 118.945 118.700 0.050 0.000 2.892 390 N HA -0.041 4.697 4.740 -0.003 0.000 0.300 390 N C -1.286 174.229 175.510 0.008 0.000 1.211 390 N CA -0.185 52.854 53.050 -0.018 0.000 1.158 390 N CB -0.381 38.087 38.487 -0.032 0.000 1.455 390 N HN 0.317 nan 8.380 nan 0.000 0.524 391 Y N -0.225 120.058 120.300 -0.028 0.000 2.553 391 Y HA 0.619 5.167 4.550 -0.004 0.000 0.347 391 Y C -1.508 174.420 175.900 0.047 0.000 1.019 391 Y CA -1.246 56.840 58.100 -0.023 0.000 1.032 391 Y CB 1.137 39.623 38.460 0.042 0.000 1.284 391 Y HN -0.181 nan 8.280 nan 0.000 0.466 392 K N 2.188 122.692 120.400 0.174 0.000 2.464 392 K HA 0.554 4.873 4.320 -0.003 0.000 0.253 392 K C -1.456 175.298 176.600 0.257 0.000 0.933 392 K CA -0.777 55.576 56.287 0.109 0.000 0.801 392 K CB 2.431 34.951 32.500 0.033 0.000 1.271 392 K HN 0.927 nan 8.250 nan 0.000 0.430 393 T N 1.406 116.096 114.554 0.227 0.000 2.807 393 T HA 0.276 4.625 4.350 -0.003 0.000 0.279 393 T C 0.189 174.982 174.700 0.155 0.000 0.993 393 T CA -0.614 61.623 62.100 0.229 0.000 0.970 393 T CB 1.337 70.340 68.868 0.225 0.000 0.950 393 T HN 0.669 nan 8.240 nan 0.000 0.441 394 T N 2.078 116.735 114.554 0.172 0.000 2.813 394 T HA 0.407 4.755 4.350 -0.003 0.000 0.297 394 T C -2.503 172.258 174.700 0.102 0.000 1.036 394 T CA -1.374 60.806 62.100 0.132 0.000 1.044 394 T CB -0.034 68.936 68.868 0.169 0.000 0.993 394 T HN 0.186 nan 8.240 nan 0.000 0.535 395 P HA 0.332 nan 4.420 nan 0.000 0.274 395 P C -2.420 174.905 177.300 0.041 0.000 1.246 395 P CA -1.594 61.535 63.100 0.047 0.000 0.795 395 P CB -0.390 31.328 31.700 0.030 0.000 1.006 396 P HA 0.069 nan 4.420 nan 0.000 0.271 396 P C -0.937 176.376 177.300 0.023 0.000 1.218 396 P CA 0.306 63.446 63.100 0.067 0.000 0.780 396 P CB 0.491 32.220 31.700 0.048 0.000 0.901 397 V N 3.814 123.600 119.914 -0.213 0.000 2.604 397 V HA 0.204 4.323 4.120 -0.003 0.000 0.305 397 V C 0.326 176.227 176.094 -0.321 0.000 1.043 397 V CA -1.021 61.070 62.300 -0.349 0.000 0.888 397 V CB 1.816 33.126 31.823 -0.855 0.000 0.995 397 V HN 0.410 nan 8.190 nan 0.000 0.429 398 L N 4.136 125.199 121.223 -0.267 0.000 2.410 398 L HA 0.373 4.711 4.340 -0.003 0.000 0.273 398 L C 0.181 176.941 176.870 -0.182 0.000 1.144 398 L CA 0.815 55.329 54.840 -0.542 0.000 0.863 398 L CB 0.375 42.140 42.059 -0.490 0.000 1.140 398 L HN 0.668 nan 8.230 nan 0.000 0.463 399 D N 1.340 121.664 120.400 -0.127 0.000 2.432 399 D HA 0.186 4.824 4.640 -0.003 0.000 0.258 399 D C 0.866 177.137 176.300 -0.050 0.000 1.146 399 D CA 0.386 54.426 54.000 0.066 0.000 1.015 399 D CB 1.801 42.663 40.800 0.104 0.000 1.107 399 D HN 0.673 nan 8.370 nan 0.000 0.529 400 S N -0.345 115.341 115.700 -0.022 0.000 2.555 400 S HA -0.128 4.341 4.470 -0.003 0.000 0.230 400 S C 0.781 175.348 174.600 -0.056 0.000 0.978 400 S CA 0.396 58.572 58.200 -0.041 0.000 0.934 400 S CB -0.086 63.099 63.200 -0.025 0.000 0.766 400 S HN 0.519 nan 8.310 nan 0.000 0.533 401 D N -0.130 120.232 120.400 -0.062 0.000 2.368 401 D HA 0.304 4.942 4.640 -0.003 0.000 0.218 401 D C 1.324 177.570 176.300 -0.090 0.000 1.112 401 D CA 0.371 54.334 54.000 -0.062 0.000 0.834 401 D CB -0.299 40.477 40.800 -0.041 0.000 0.953 401 D HN 0.444 nan 8.370 nan 0.000 0.505 402 G N 0.260 108.979 108.800 -0.134 0.000 2.241 402 G HA2 -0.292 3.666 3.960 -0.003 0.000 0.244 402 G HA3 -0.292 3.666 3.960 -0.003 0.000 0.244 402 G C 0.511 175.289 174.900 -0.204 0.000 0.998 402 G CA 0.419 45.411 45.100 -0.179 0.000 0.621 402 G HN 0.836 nan 8.290 nan 0.000 0.519 403 S N -0.268 115.344 115.700 -0.145 0.000 2.713 403 S HA 0.857 5.326 4.470 -0.003 0.000 0.277 403 S C -0.131 174.306 174.600 -0.272 0.000 1.168 403 S CA -0.654 57.510 58.200 -0.061 0.000 0.994 403 S CB 1.624 64.827 63.200 0.004 0.000 1.054 403 S HN 0.447 nan 8.310 nan 0.000 0.555 404 F N 0.195 119.922 119.950 -0.371 0.000 2.557 404 F HA 0.793 5.319 4.527 -0.001 0.000 0.336 404 F C -0.159 175.202 175.800 -0.731 0.000 1.058 404 F CA -1.049 56.589 58.000 -0.603 0.000 0.988 404 F CB 1.725 40.208 39.000 -0.863 0.000 1.275 404 F HN 0.768 nan 8.300 nan 0.000 0.488 405 F N 0.975 120.766 119.950 -0.265 0.000 2.645 405 F HA 0.855 5.381 4.527 -0.002 0.000 0.310 405 F C -2.121 173.781 175.800 0.171 0.000 1.102 405 F CA -1.509 56.471 58.000 -0.033 0.000 0.952 405 F CB 1.284 40.259 39.000 -0.041 0.000 1.326 405 F HN 0.405 nan 8.300 nan 0.000 0.456 406 L N -0.015 121.428 121.223 0.368 0.000 2.630 406 L HA 0.768 5.107 4.340 -0.003 0.000 0.258 406 L C -2.269 174.751 176.870 0.250 0.000 1.072 406 L CA -1.680 53.311 54.840 0.251 0.000 0.885 406 L CB 1.440 43.644 42.059 0.241 0.000 1.502 406 L HN 0.774 nan 8.230 nan 0.000 0.406 407 Y N -0.827 119.627 120.300 0.257 0.000 2.512 407 Y HA 0.761 5.310 4.550 -0.003 0.000 0.348 407 Y C -0.146 175.874 175.900 0.201 0.000 0.990 407 Y CA -0.497 57.742 58.100 0.232 0.000 1.033 407 Y CB 2.604 41.201 38.460 0.227 0.000 1.259 407 Y HN 0.784 nan 8.280 nan 0.000 0.461 408 S N 2.848 118.789 115.700 0.400 0.000 2.561 408 S HA 0.446 4.915 4.470 -0.003 0.000 0.303 408 S C -1.284 173.638 174.600 0.537 0.000 1.110 408 S CA -0.818 57.636 58.200 0.422 0.000 1.034 408 S CB 0.587 63.992 63.200 0.341 0.000 1.010 408 S HN 0.609 nan 8.310 nan 0.000 0.482 409 K N 4.431 125.050 120.400 0.364 0.000 2.265 409 K HA 0.515 4.834 4.320 -0.003 0.000 0.267 409 K C -1.179 175.390 176.600 -0.050 0.000 0.994 409 K CA -0.783 55.591 56.287 0.145 0.000 0.860 409 K CB 0.866 33.398 32.500 0.055 0.000 1.099 409 K HN 0.524 nan 8.250 nan 0.000 0.448 410 L N 3.671 124.592 121.223 -0.504 0.000 2.289 410 L HA 0.438 4.777 4.340 -0.003 0.000 0.285 410 L C -0.999 175.562 176.870 -0.516 0.000 1.049 410 L CA 0.380 54.765 54.840 -0.758 0.000 0.804 410 L CB 1.818 42.831 42.059 -1.744 0.000 1.195 410 L HN 0.601 nan 8.230 nan 0.000 0.428 411 T N 5.377 119.736 114.554 -0.327 0.000 2.779 411 T HA 0.688 5.036 4.350 -0.003 0.000 0.280 411 T C -0.678 173.879 174.700 -0.237 0.000 0.987 411 T CA -0.332 61.612 62.100 -0.260 0.000 0.966 411 T CB 1.226 70.002 68.868 -0.154 0.000 0.933 411 T HN 0.643 nan 8.240 nan 0.000 0.442 412 V N 0.036 119.801 119.914 -0.250 0.000 3.078 412 V HA 0.658 4.776 4.120 -0.003 0.000 0.311 412 V C -0.860 175.190 176.094 -0.073 0.000 1.138 412 V CA -1.314 60.892 62.300 -0.157 0.000 1.007 412 V CB 1.993 33.672 31.823 -0.240 0.000 1.045 412 V HN 0.585 nan 8.190 nan 0.000 0.432 413 D N 2.380 122.781 120.400 0.002 0.000 2.488 413 D HA 0.096 4.734 4.640 -0.003 0.000 0.238 413 D C 1.001 177.338 176.300 0.061 0.000 1.138 413 D CA 0.190 54.207 54.000 0.028 0.000 0.873 413 D CB 1.185 42.015 40.800 0.051 0.000 1.183 413 D HN 0.703 nan 8.370 nan 0.000 0.458 414 K N 1.611 122.043 120.400 0.052 0.000 2.127 414 K HA -0.199 4.120 4.320 -0.003 0.000 0.208 414 K C 1.717 178.412 176.600 0.158 0.000 1.047 414 K CA 1.452 57.798 56.287 0.098 0.000 0.927 414 K CB -0.145 32.395 32.500 0.067 0.000 0.716 414 K HN 0.513 nan 8.250 nan 0.000 0.450 415 S N 0.074 115.843 115.700 0.114 0.000 2.423 415 S HA -0.090 4.378 4.470 -0.003 0.000 0.231 415 S C 1.911 176.592 174.600 0.134 0.000 1.014 415 S CA 0.618 58.882 58.200 0.105 0.000 0.965 415 S CB -0.217 63.025 63.200 0.070 0.000 0.785 415 S HN 0.323 nan 8.310 nan 0.000 0.495 416 R N -0.328 120.280 120.500 0.181 0.000 2.115 416 R HA 0.023 4.362 4.340 -0.003 0.000 0.230 416 R C 2.140 178.653 176.300 0.355 0.000 1.111 416 R CA 1.306 57.555 56.100 0.248 0.000 0.976 416 R CB -0.296 30.195 30.300 0.319 0.000 0.870 416 R HN 0.703 nan 8.270 nan 0.000 0.445 417 W N 1.976 123.364 121.300 0.147 0.000 2.452 417 W HA -0.145 4.513 4.660 -0.003 0.000 0.313 417 W C 1.460 178.044 176.519 0.107 0.000 1.176 417 W CA 1.102 58.537 57.345 0.150 0.000 1.350 417 W CB -0.059 29.423 29.460 0.037 0.000 1.148 417 W HN 0.090 nan 8.180 nan 0.000 0.498 418 Q N 0.350 120.173 119.800 0.038 0.000 2.226 418 Q HA -0.241 4.098 4.340 -0.003 0.000 0.204 418 Q C 1.866 177.799 176.000 -0.112 0.000 0.975 418 Q CA 1.326 57.071 55.803 -0.098 0.000 0.866 418 Q CB -0.421 28.344 28.738 0.045 0.000 0.915 418 Q HN 0.493 nan 8.270 nan 0.000 0.440 419 Q N -0.716 119.057 119.800 -0.045 0.000 2.373 419 Q HA 0.069 4.408 4.340 -0.003 0.000 0.206 419 Q C 0.645 176.596 176.000 -0.081 0.000 0.942 419 Q CA 0.365 56.141 55.803 -0.045 0.000 0.953 419 Q CB 0.422 29.159 28.738 -0.003 0.000 1.022 419 Q HN 0.556 nan 8.270 nan 0.000 0.502 420 G N 0.604 109.312 108.800 -0.153 0.000 2.176 420 G HA2 -0.236 3.723 3.960 -0.003 0.000 0.253 420 G HA3 -0.236 3.723 3.960 -0.003 0.000 0.253 420 G C -0.042 174.773 174.900 -0.142 0.000 0.979 420 G CA -0.363 44.633 45.100 -0.172 0.000 0.641 420 G HN 0.335 nan 8.290 nan 0.000 0.530 421 N N 0.176 118.818 118.700 -0.097 0.000 2.407 421 N HA 0.277 5.016 4.740 -0.003 0.000 0.250 421 N C 0.224 175.573 175.510 -0.268 0.000 1.236 421 N CA 0.537 53.470 53.050 -0.195 0.000 0.879 421 N CB 1.559 39.916 38.487 -0.216 0.000 1.088 421 N HN 0.138 nan 8.380 nan 0.000 0.450 422 V N 3.832 123.539 119.914 -0.345 0.000 2.394 422 V HA 0.418 4.536 4.120 -0.003 0.000 0.282 422 V C -0.302 175.598 176.094 -0.323 0.000 1.031 422 V CA -0.469 61.724 62.300 -0.179 0.000 0.881 422 V CB 0.285 32.072 31.823 -0.061 0.000 0.982 422 V HN 0.385 nan 8.190 nan 0.000 0.451 423 F N 1.685 121.777 119.950 0.237 0.000 2.492 423 F HA 0.686 5.211 4.527 -0.003 0.000 0.327 423 F C 0.571 176.576 175.800 0.342 0.000 1.079 423 F CA -0.471 57.713 58.000 0.307 0.000 0.967 423 F CB 2.157 41.371 39.000 0.356 0.000 1.169 423 F HN 0.334 nan 8.300 nan 0.000 0.472 424 S N 0.722 116.710 115.700 0.480 0.000 2.521 424 S HA 0.389 4.857 4.470 -0.003 0.000 0.295 424 S C -1.323 173.241 174.600 -0.060 0.000 1.098 424 S CA -0.692 57.629 58.200 0.200 0.000 0.999 424 S CB 1.697 64.959 63.200 0.103 0.000 1.034 424 S HN 0.802 nan 8.310 nan 0.000 0.483 425 c N 4.593 122.909 118.600 -0.474 0.000 2.285 425 c HA 0.743 5.312 4.570 -0.003 0.000 0.335 425 c C 0.518 174.266 174.090 -0.570 0.000 1.267 425 c CA -0.508 55.219 56.329 -1.003 0.000 1.762 425 c CB -1.242 40.578 42.510 -1.150 0.000 2.365 425 c HN 0.882 nan 8.230 nan 0.000 0.527 426 S N 5.398 120.776 115.700 -0.536 0.000 2.475 426 S HA 0.816 5.284 4.470 -0.003 0.000 0.298 426 S C -0.940 173.322 174.600 -0.563 0.000 1.119 426 S CA -0.588 57.300 58.200 -0.519 0.000 1.085 426 S CB 1.478 64.466 63.200 -0.353 0.000 1.028 426 S HN 0.739 nan 8.310 nan 0.000 0.489 427 V N 4.229 123.748 119.914 -0.659 0.000 2.588 427 V HA 0.500 4.618 4.120 -0.003 0.000 0.304 427 V C -0.482 175.332 176.094 -0.468 0.000 1.042 427 V CA -0.595 61.411 62.300 -0.490 0.000 0.877 427 V CB 1.727 33.307 31.823 -0.405 0.000 0.996 427 V HN 0.994 nan 8.190 nan 0.000 0.425 428 M N 4.535 123.971 119.600 -0.274 0.000 2.243 428 M HA 0.608 5.086 4.480 -0.003 0.000 0.324 428 M C -1.089 175.196 176.300 -0.026 0.000 1.031 428 M CA -0.375 54.862 55.300 -0.104 0.000 0.949 428 M CB 1.675 34.259 32.600 -0.026 0.000 1.615 428 M HN 0.870 nan 8.290 nan 0.000 0.430 429 H N 0.346 119.371 119.070 -0.075 0.000 3.112 429 H HA 0.124 4.680 4.556 -0.001 0.000 0.347 429 H C 0.196 175.555 175.328 0.053 0.000 1.188 429 H CA -0.423 55.583 56.048 -0.070 0.000 1.240 429 H CB 1.514 31.192 29.762 -0.140 0.000 1.920 429 H HN 0.797 nan 8.280 nan 0.000 0.535 430 E N 2.723 122.656 120.200 -0.444 0.000 2.118 430 E HA -0.161 4.187 4.350 -0.003 0.000 0.195 430 E C 1.231 177.943 176.600 0.186 0.000 0.992 430 E CA 1.330 57.633 56.400 -0.161 0.000 0.804 430 E CB -0.041 29.480 29.700 -0.297 0.000 0.741 430 E HN 0.465 nan 8.360 nan 0.000 0.458 431 A N 1.099 124.063 122.820 0.240 0.000 2.235 431 A HA 0.170 4.488 4.320 -0.003 0.000 0.208 431 A C 1.040 178.782 177.584 0.263 0.000 1.172 431 A CA 0.035 52.262 52.037 0.316 0.000 0.786 431 A CB -0.307 18.932 19.000 0.399 0.000 0.804 431 A HN 0.186 nan 8.150 nan 0.000 0.479 432 L N -0.171 121.209 121.223 0.263 0.000 2.375 432 L HA 0.243 4.581 4.340 -0.003 0.000 0.271 432 L C 0.608 177.539 176.870 0.102 0.000 1.107 432 L CA -0.952 53.986 54.840 0.165 0.000 0.806 432 L CB 0.608 42.745 42.059 0.130 0.000 1.146 432 L HN 0.433 nan 8.230 nan 0.000 0.447 433 H N 3.026 122.097 119.070 0.001 0.000 2.964 433 H HA -0.019 4.536 4.556 -0.001 0.000 0.328 433 H C 0.605 175.873 175.328 -0.101 0.000 1.030 433 H CA 0.820 56.832 56.048 -0.060 0.000 1.445 433 H CB 0.052 29.796 29.762 -0.029 0.000 1.449 433 H HN 0.645 nan 8.280 nan 0.000 0.581 434 N N 2.913 121.175 118.700 -0.730 0.000 2.815 434 N HA -0.283 4.455 4.740 -0.003 0.000 0.247 434 N C -0.671 174.655 175.510 -0.307 0.000 1.030 434 N CA 0.531 53.228 53.050 -0.589 0.000 0.881 434 N CB -0.782 37.436 38.487 -0.449 0.000 1.134 434 N HN 0.821 nan 8.380 nan 0.000 0.582 435 H N -3.851 115.207 119.070 -0.020 0.000 3.047 435 H HA -0.226 4.329 4.556 -0.002 0.000 0.263 435 H C -0.569 174.821 175.328 0.103 0.000 1.168 435 H CA 1.870 57.936 56.048 0.031 0.000 1.152 435 H CB -2.047 27.716 29.762 0.002 0.000 1.278 435 H HN 0.665 nan 8.280 nan 0.000 0.339 436 Y N -0.739 119.567 120.300 0.011 0.000 2.581 436 Y HA 0.535 5.083 4.550 -0.004 0.000 0.337 436 Y C -0.551 175.331 175.900 -0.031 0.000 1.108 436 Y CA -0.056 58.035 58.100 -0.015 0.000 1.033 436 Y CB 2.137 40.580 38.460 -0.029 0.000 1.318 436 Y HN 0.181 nan 8.280 nan 0.000 0.459 437 T N 3.961 118.389 114.554 -0.211 0.000 2.749 437 T HA 0.584 4.932 4.350 -0.003 0.000 0.310 437 T C -2.182 172.310 174.700 -0.346 0.000 1.496 437 T CA -0.501 61.555 62.100 -0.073 0.000 1.006 437 T CB 1.524 70.341 68.868 -0.085 0.000 1.457 437 T HN 0.910 nan 8.240 nan 0.000 0.497 438 Q N 1.392 121.117 119.800 -0.124 0.000 2.482 438 Q HA 0.694 5.033 4.340 -0.003 0.000 0.286 438 Q C -1.970 173.973 176.000 -0.095 0.000 1.007 438 Q CA -1.176 54.531 55.803 -0.160 0.000 0.801 438 Q CB 2.050 30.776 28.738 -0.020 0.000 1.455 438 Q HN 0.416 nan 8.270 nan 0.000 0.398 439 K N 1.066 121.394 120.400 -0.120 0.000 2.464 439 K HA 0.562 4.880 4.320 -0.003 0.000 0.253 439 K C -1.151 175.448 176.600 -0.001 0.000 0.933 439 K CA -0.792 55.463 56.287 -0.053 0.000 0.801 439 K CB 2.535 34.990 32.500 -0.075 0.000 1.271 439 K HN 0.714 nan 8.250 nan 0.000 0.430 440 S N 1.114 116.857 115.700 0.072 0.000 2.713 440 S HA 0.639 5.108 4.470 -0.003 0.000 0.283 440 S C -0.985 173.754 174.600 0.231 0.000 1.161 440 S CA -0.719 57.571 58.200 0.150 0.000 0.999 440 S CB 0.878 64.150 63.200 0.120 0.000 1.039 440 S HN 0.456 nan 8.310 nan 0.000 0.548 441 L N 1.950 123.382 121.223 0.348 0.000 2.543 441 L HA 0.665 5.003 4.340 -0.003 0.000 0.265 441 L C -1.028 176.161 176.870 0.532 0.000 0.945 441 L CA 0.179 55.290 54.840 0.452 0.000 0.869 441 L CB 1.577 43.969 42.059 0.556 0.000 1.294 441 L HN 0.821 nan 8.230 nan 0.000 0.405 442 S N 3.553 119.482 115.700 0.382 0.000 2.565 442 S HA 0.683 5.152 4.470 -0.003 0.000 0.269 442 S C -0.742 173.687 174.600 -0.286 0.000 1.153 442 S CA -0.892 57.334 58.200 0.043 0.000 0.835 442 S CB 1.178 64.370 63.200 -0.014 0.000 1.122 442 S HN 0.877 nan 8.310 nan 0.000 0.462 443 L N 0.000 120.667 121.223 -0.926 0.000 2.949 443 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 443 L CA 0.000 54.401 54.840 -0.732 0.000 0.813 443 L CB 0.000 41.537 42.059 -0.871 0.000 0.961 443 L HN 0.000 nan 8.230 nan 0.000 0.502