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 1ysr_1_B DATA FIRST_RESID 298 DATA SEQUENCE SDDHVPVDIT DLLDRAAHDA ARIYPDLDVS LVPSPTCIIV GLPAGLRLAV DATA SEQUENCE DNAIANAVKH GGATLVQLSA VSSRAGVEIA IDDNGSGVPE GERQVVFERF DATA SEQUENCE SXXXXXXXXX XXLGLALVAQ QAQLHGGTAS LENSPLGGAR LVLRLPGP 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 298 S HA 0.000 nan 4.470 nan 0.000 0.327 298 S C 0.000 174.475 174.600 -0.208 0.000 1.055 298 S CA 0.000 57.907 58.200 -0.488 0.000 1.107 298 S CB 0.000 62.997 63.200 -0.338 0.000 0.593 299 D N 2.215 122.561 120.400 -0.090 0.000 2.348 299 D HA 0.086 4.742 4.640 0.027 0.000 0.216 299 D C 0.798 177.112 176.300 0.023 0.000 0.970 299 D CA 0.646 54.631 54.000 -0.025 0.000 0.889 299 D CB -0.184 40.605 40.800 -0.020 0.000 0.912 299 D HN 0.552 nan 8.370 nan 0.000 0.524 300 D N -0.137 120.294 120.400 0.052 0.000 2.348 300 D HA -0.043 4.613 4.640 0.027 0.000 0.211 300 D C 0.198 176.616 176.300 0.197 0.000 0.998 300 D CA 0.253 54.319 54.000 0.110 0.000 0.873 300 D CB 0.257 41.125 40.800 0.114 0.000 0.925 300 D HN 0.243 nan 8.370 nan 0.000 0.524 301 H N 0.209 119.272 119.070 -0.011 0.000 2.683 301 H HA 0.216 4.772 4.556 0.000 0.000 0.339 301 H C 0.399 175.737 175.328 0.017 0.000 1.081 301 H CA -0.479 55.571 56.048 0.003 0.000 1.432 301 H CB 0.888 30.645 29.762 -0.007 0.000 1.462 301 H HN -0.200 nan 8.280 nan 0.000 0.557 302 V N 1.354 121.319 119.914 0.085 0.000 3.126 302 V HA 0.640 4.776 4.120 0.027 0.000 0.314 302 V C -2.719 173.400 176.094 0.042 0.000 1.138 302 V CA -3.076 59.259 62.300 0.058 0.000 1.034 302 V CB 2.067 33.912 31.823 0.036 0.000 1.075 302 V HN 0.491 nan 8.190 nan 0.000 0.442 303 P HA 0.306 nan 4.420 nan 0.000 0.264 303 P C -0.899 176.409 177.300 0.014 0.000 1.193 303 P CA 0.209 63.324 63.100 0.025 0.000 0.763 303 P CB 0.690 32.403 31.700 0.020 0.000 0.810 304 V N 3.592 123.511 119.914 0.009 0.000 2.482 304 V HA 0.165 4.301 4.120 0.027 0.000 0.295 304 V C -0.102 175.990 176.094 -0.004 0.000 1.026 304 V CA -0.579 61.719 62.300 -0.002 0.000 0.856 304 V CB 1.708 33.523 31.823 -0.014 0.000 1.001 304 V HN 0.454 nan 8.190 nan 0.000 0.424 305 D N 4.876 125.274 120.400 -0.003 0.000 2.383 305 D HA 0.137 4.793 4.640 0.027 0.000 0.245 305 D C 1.126 177.422 176.300 -0.007 0.000 1.263 305 D CA -0.171 53.827 54.000 -0.004 0.000 0.936 305 D CB 0.849 41.648 40.800 -0.001 0.000 1.053 305 D HN 0.301 nan 8.370 nan 0.000 0.507 306 I N 2.846 123.409 120.570 -0.011 0.000 2.286 306 I HA -0.227 3.959 4.170 0.027 0.000 0.248 306 I C 2.031 178.144 176.117 -0.007 0.000 1.115 306 I CA 0.988 62.277 61.300 -0.018 0.000 1.392 306 I CB -1.043 36.943 38.000 -0.024 0.000 1.065 306 I HN 0.377 nan 8.210 nan 0.000 0.418 307 T N 0.021 114.574 114.554 -0.002 0.000 2.821 307 T HA -0.194 4.172 4.350 0.027 0.000 0.267 307 T C 1.596 176.303 174.700 0.011 0.000 1.046 307 T CA 1.666 63.770 62.100 0.006 0.000 1.139 307 T CB -0.301 68.570 68.868 0.006 0.000 0.871 307 T HN 0.312 nan 8.240 nan 0.000 0.454 308 D N 0.815 121.218 120.400 0.006 0.000 2.149 308 D HA -0.014 4.642 4.640 0.027 0.000 0.201 308 D C 2.018 178.323 176.300 0.010 0.000 0.972 308 D CA 0.476 54.479 54.000 0.005 0.000 0.835 308 D CB -0.318 40.481 40.800 -0.003 0.000 0.966 308 D HN 0.292 nan 8.370 nan 0.000 0.476 309 L N -0.079 121.147 121.223 0.006 0.000 2.017 309 L HA -0.125 4.231 4.340 0.027 0.000 0.208 309 L C 2.262 179.145 176.870 0.022 0.000 1.073 309 L CA 1.149 55.994 54.840 0.009 0.000 0.745 309 L CB -0.205 41.852 42.059 -0.004 0.000 0.894 309 L HN 0.147 nan 8.230 nan 0.000 0.432 310 L N -0.481 120.755 121.223 0.021 0.000 2.046 310 L HA -0.228 4.128 4.340 0.027 0.000 0.208 310 L C 2.306 179.212 176.870 0.060 0.000 1.077 310 L CA 1.403 56.262 54.840 0.032 0.000 0.747 310 L CB -0.832 41.240 42.059 0.021 0.000 0.896 310 L HN 0.368 nan 8.230 nan 0.000 0.432 311 D N 0.232 120.674 120.400 0.069 0.000 2.104 311 D HA -0.177 4.479 4.640 0.027 0.000 0.194 311 D C 2.323 178.741 176.300 0.196 0.000 0.994 311 D CA 1.242 55.323 54.000 0.134 0.000 0.830 311 D CB 0.126 40.980 40.800 0.090 0.000 0.959 311 D HN 0.045 nan 8.370 nan 0.000 0.452 312 R N 0.409 120.964 120.500 0.092 0.000 2.115 312 R HA 0.057 4.413 4.340 0.027 0.000 0.230 312 R C 2.249 178.617 176.300 0.113 0.000 1.111 312 R CA 0.973 57.119 56.100 0.077 0.000 0.976 312 R CB -0.983 29.329 30.300 0.021 0.000 0.870 312 R HN 0.217 nan 8.270 nan 0.000 0.445 313 A N 1.570 124.443 122.820 0.088 0.000 1.902 313 A HA -0.052 4.284 4.320 0.027 0.000 0.217 313 A C 2.428 180.068 177.584 0.094 0.000 1.181 313 A CA 1.828 53.913 52.037 0.080 0.000 0.623 313 A CB -0.522 18.513 19.000 0.058 0.000 0.818 313 A HN 0.341 nan 8.150 nan 0.000 0.443 314 A N -1.205 121.670 122.820 0.092 0.000 1.873 314 A HA -0.136 4.200 4.320 0.027 0.000 0.215 314 A C 2.045 179.641 177.584 0.020 0.000 1.186 314 A CA 1.390 53.452 52.037 0.042 0.000 0.616 314 A CB -0.960 18.042 19.000 0.002 0.000 0.823 314 A HN 0.675 nan 8.150 nan 0.000 0.442 315 H N 0.311 119.399 119.070 0.029 0.000 2.289 315 H HA -0.146 4.426 4.556 0.027 0.000 0.296 315 H C 1.582 176.926 175.328 0.027 0.000 1.091 315 H CA 1.929 57.992 56.048 0.025 0.000 1.274 315 H CB -0.227 29.544 29.762 0.016 0.000 1.364 315 H HN 0.468 nan 8.280 nan 0.000 0.490 316 D N 0.514 121.002 120.400 0.146 0.000 2.144 316 D HA -0.085 4.571 4.640 0.027 0.000 0.199 316 D C 2.245 178.582 176.300 0.063 0.000 0.984 316 D CA 0.980 55.027 54.000 0.079 0.000 0.834 316 D CB -0.371 40.464 40.800 0.059 0.000 0.955 316 D HN 0.342 nan 8.370 nan 0.000 0.465 317 A N 1.283 124.167 122.820 0.107 0.000 1.898 317 A HA -0.023 4.313 4.320 0.027 0.000 0.216 317 A C 2.372 180.065 177.584 0.183 0.000 1.181 317 A CA 2.036 54.192 52.037 0.197 0.000 0.620 317 A CB -0.720 18.428 19.000 0.246 0.000 0.819 317 A HN 0.225 nan 8.150 nan 0.000 0.442 318 A N 0.156 123.031 122.820 0.092 0.000 1.927 318 A HA -0.252 4.084 4.320 0.027 0.000 0.220 318 A C 2.236 179.844 177.584 0.039 0.000 1.185 318 A CA 1.845 53.914 52.037 0.053 0.000 0.639 318 A CB -0.505 18.485 19.000 -0.017 0.000 0.820 318 A HN 0.597 nan 8.150 nan 0.000 0.451 319 R N -0.794 119.716 120.500 0.016 0.000 2.148 319 R HA 0.096 4.452 4.340 0.027 0.000 0.223 319 R C 1.867 178.122 176.300 -0.075 0.000 1.088 319 R CA 1.310 57.400 56.100 -0.015 0.000 0.985 319 R CB -0.337 29.958 30.300 -0.008 0.000 0.880 319 R HN 0.594 nan 8.270 nan 0.000 0.451 320 I N -0.673 119.804 120.570 -0.156 0.000 2.406 320 I HA -0.137 4.049 4.170 0.027 0.000 0.249 320 I C 0.074 175.922 176.117 -0.449 0.000 1.122 320 I CA 0.786 61.856 61.300 -0.384 0.000 1.431 320 I CB 0.194 37.793 38.000 -0.667 0.000 1.087 320 I HN 0.017 nan 8.210 nan 0.000 0.424 321 Y N 1.656 121.952 120.300 -0.006 0.000 2.464 321 Y HA 0.294 4.860 4.550 0.026 0.000 0.326 321 Y C -1.656 174.237 175.900 -0.013 0.000 0.969 321 Y CA -2.697 55.397 58.100 -0.011 0.000 1.270 321 Y CB 0.242 38.695 38.460 -0.013 0.000 1.103 321 Y HN -0.081 nan 8.280 nan 0.000 0.491 322 P HA -0.146 nan 4.420 nan 0.000 0.222 322 P C 0.880 178.212 177.300 0.053 0.000 1.153 322 P CA 1.408 64.540 63.100 0.054 0.000 0.798 322 P CB 0.413 32.129 31.700 0.027 0.000 0.796 323 D N -0.264 120.174 120.400 0.064 0.000 2.263 323 D HA -0.129 4.527 4.640 0.027 0.000 0.208 323 D C 0.755 177.071 176.300 0.026 0.000 0.971 323 D CA 0.443 54.465 54.000 0.036 0.000 0.867 323 D CB -0.457 40.361 40.800 0.029 0.000 0.929 323 D HN 0.176 nan 8.370 nan 0.000 0.492 324 L N 1.631 122.882 121.223 0.046 0.000 2.289 324 L HA 0.290 4.646 4.340 0.027 0.000 0.285 324 L C -0.868 176.006 176.870 0.007 0.000 1.049 324 L CA -0.613 54.239 54.840 0.020 0.000 0.804 324 L CB 1.581 43.664 42.059 0.040 0.000 1.195 324 L HN -0.249 nan 8.230 nan 0.000 0.428 325 D N 4.540 124.932 120.400 -0.014 0.000 2.428 325 D HA 0.249 4.905 4.640 0.027 0.000 0.221 325 D C -1.279 175.003 176.300 -0.030 0.000 1.123 325 D CA 0.083 54.071 54.000 -0.021 0.000 0.869 325 D CB 1.045 41.832 40.800 -0.021 0.000 1.032 325 D HN 0.365 nan 8.370 nan 0.000 0.506 326 V N 3.399 123.293 119.914 -0.034 0.000 2.588 326 V HA 0.760 4.896 4.120 0.027 0.000 0.304 326 V C -1.009 175.050 176.094 -0.058 0.000 1.042 326 V CA -0.218 62.060 62.300 -0.037 0.000 0.877 326 V CB 1.693 33.506 31.823 -0.017 0.000 0.996 326 V HN 0.674 nan 8.190 nan 0.000 0.425 327 S N 6.094 121.767 115.700 -0.045 0.000 2.570 327 S HA 0.684 5.170 4.470 0.027 0.000 0.270 327 S C -1.325 173.264 174.600 -0.018 0.000 1.149 327 S CA -0.794 57.377 58.200 -0.048 0.000 0.837 327 S CB 1.653 64.826 63.200 -0.045 0.000 1.124 327 S HN 1.229 nan 8.310 nan 0.000 0.465 328 L N 2.632 123.854 121.223 -0.001 0.000 2.281 328 L HA 0.597 4.953 4.340 0.027 0.000 0.285 328 L C -0.536 176.341 176.870 0.011 0.000 1.074 328 L CA -0.317 54.532 54.840 0.014 0.000 0.817 328 L CB 0.934 43.015 42.059 0.036 0.000 1.168 328 L HN 0.671 nan 8.230 nan 0.000 0.434 329 V N 8.182 128.100 119.914 0.006 0.000 2.637 329 V HA 0.205 4.341 4.120 0.027 0.000 0.296 329 V C -1.692 174.407 176.094 0.009 0.000 1.046 329 V CA -1.177 61.126 62.300 0.005 0.000 1.066 329 V CB 0.474 32.298 31.823 0.002 0.000 0.968 329 V HN 0.794 nan 8.190 nan 0.000 0.483 330 P HA 0.046 nan 4.420 nan 0.000 0.260 330 P C -0.573 176.732 177.300 0.008 0.000 1.172 330 P CA 0.427 63.533 63.100 0.010 0.000 0.760 330 P CB 0.383 32.088 31.700 0.009 0.000 0.773 331 S N 3.688 119.393 115.700 0.009 0.000 2.540 331 S HA 0.547 5.033 4.470 0.027 0.000 0.275 331 S C -2.523 172.081 174.600 0.006 0.000 1.123 331 S CA -1.069 57.135 58.200 0.006 0.000 0.907 331 S CB 1.143 64.347 63.200 0.006 0.000 1.081 331 S HN 0.319 nan 8.310 nan 0.000 0.476 332 P HA 0.219 nan 4.420 nan 0.000 0.270 332 P C -0.619 176.683 177.300 0.004 0.000 1.223 332 P CA -0.222 62.880 63.100 0.004 0.000 0.785 332 P CB 0.204 31.905 31.700 0.003 0.000 0.923 333 T N 1.589 116.145 114.554 0.004 0.000 2.799 333 T HA 0.179 4.545 4.350 0.027 0.000 0.296 333 T C -0.101 174.600 174.700 0.002 0.000 0.947 333 T CA 0.146 62.248 62.100 0.003 0.000 1.141 333 T CB -0.434 68.436 68.868 0.003 0.000 0.891 333 T HN 0.432 nan 8.240 nan 0.000 0.533 334 C N 7.457 126.758 119.300 0.001 0.000 2.319 334 C HA 0.641 5.117 4.460 0.027 0.000 0.323 334 C C -0.629 174.360 174.990 -0.001 0.000 1.277 334 C CA -1.087 57.931 59.018 -0.000 0.000 1.517 334 C CB -0.986 26.752 27.740 -0.003 0.000 2.206 334 C HN 0.716 nan 8.230 nan 0.000 0.486 335 I N 8.201 128.773 120.570 0.003 0.000 2.339 335 I HA 0.456 4.642 4.170 0.027 0.000 0.290 335 I C 0.373 176.496 176.117 0.010 0.000 0.994 335 I CA -0.235 61.069 61.300 0.005 0.000 1.191 335 I CB 0.763 38.768 38.000 0.008 0.000 1.343 335 I HN 0.730 nan 8.210 nan 0.000 0.458 336 I N 3.828 124.404 120.570 0.009 0.000 3.237 336 I HA 0.751 4.937 4.170 0.027 0.000 0.308 336 I C -0.704 175.436 176.117 0.039 0.000 1.093 336 I CA -1.055 60.259 61.300 0.023 0.000 1.001 336 I CB 2.114 40.123 38.000 0.016 0.000 1.245 336 I HN 0.092 nan 8.210 nan 0.000 0.485 337 V N 1.774 121.731 119.914 0.072 0.000 2.398 337 V HA 0.875 5.011 4.120 0.027 0.000 0.286 337 V C 0.481 176.647 176.094 0.120 0.000 1.026 337 V CA 0.472 62.831 62.300 0.099 0.000 0.868 337 V CB 0.285 32.187 31.823 0.131 0.000 0.982 337 V HN 1.142 nan 8.190 nan 0.000 0.443 338 G N 3.920 112.717 108.800 -0.005 0.000 2.450 338 G HA2 0.451 4.427 3.960 0.027 0.000 0.273 338 G HA3 0.451 4.427 3.960 0.027 0.000 0.273 338 G C -1.783 172.947 174.900 -0.283 0.000 1.221 338 G CA -0.795 44.158 45.100 -0.245 0.000 0.900 338 G HN 0.499 nan 8.290 nan 0.000 0.483 339 L N 2.280 123.477 121.223 -0.043 0.000 2.313 339 L HA 0.349 4.705 4.340 0.027 0.000 0.273 339 L C -1.522 175.371 176.870 0.038 0.000 1.028 339 L CA -1.776 53.031 54.840 -0.055 0.000 0.871 339 L CB 2.272 44.284 42.059 -0.078 0.000 1.242 339 L HN 0.304 nan 8.230 nan 0.000 0.434 340 P HA -0.225 nan 4.420 nan 0.000 0.216 340 P C 1.415 178.723 177.300 0.014 0.000 1.150 340 P CA 1.333 64.435 63.100 0.003 0.000 0.843 340 P CB 0.390 32.092 31.700 0.003 0.000 0.787 341 A N 0.135 122.969 122.820 0.024 0.000 1.898 341 A HA -0.033 4.303 4.320 0.027 0.000 0.216 341 A C 2.594 180.203 177.584 0.042 0.000 1.181 341 A CA 2.024 54.079 52.037 0.030 0.000 0.620 341 A CB -1.851 17.168 19.000 0.031 0.000 0.819 341 A HN 0.286 nan 8.150 nan 0.000 0.442 342 G N -0.190 108.647 108.800 0.061 0.000 2.418 342 G HA2 -0.138 3.838 3.960 0.027 0.000 0.217 342 G HA3 -0.138 3.838 3.960 0.027 0.000 0.217 342 G C 1.565 176.502 174.900 0.061 0.000 1.158 342 G CA 1.034 46.188 45.100 0.090 0.000 0.771 342 G HN 0.421 nan 8.290 nan 0.000 0.545 343 L N -0.227 121.005 121.223 0.015 0.000 2.056 343 L HA 0.002 4.358 4.340 0.027 0.000 0.207 343 L C 2.888 179.746 176.870 -0.021 0.000 1.078 343 L CA 1.192 55.992 54.840 -0.067 0.000 0.749 343 L CB -0.336 41.633 42.059 -0.150 0.000 0.901 343 L HN 0.146 nan 8.230 nan 0.000 0.433 344 R N 0.718 121.218 120.500 0.001 0.000 2.081 344 R HA -0.195 4.161 4.340 0.027 0.000 0.235 344 R C 2.111 178.432 176.300 0.034 0.000 1.131 344 R CA 1.485 57.595 56.100 0.017 0.000 0.960 344 R CB -0.788 29.525 30.300 0.021 0.000 0.856 344 R HN 0.185 nan 8.270 nan 0.000 0.436 345 L N 0.288 121.536 121.223 0.042 0.000 2.012 345 L HA -0.049 4.307 4.340 0.027 0.000 0.210 345 L C 2.116 179.023 176.870 0.062 0.000 1.073 345 L CA 2.325 57.200 54.840 0.058 0.000 0.748 345 L CB -1.173 40.927 42.059 0.068 0.000 0.891 345 L HN 0.278 nan 8.230 nan 0.000 0.431 346 A N -1.119 121.731 122.820 0.050 0.000 1.883 346 A HA -0.177 4.159 4.320 0.027 0.000 0.217 346 A C 2.267 179.878 177.584 0.045 0.000 1.186 346 A CA 2.274 54.341 52.037 0.049 0.000 0.624 346 A CB -1.211 17.805 19.000 0.026 0.000 0.822 346 A HN 0.325 nan 8.150 nan 0.000 0.444 347 V N 0.715 120.648 119.914 0.031 0.000 2.295 347 V HA -0.266 3.870 4.120 0.027 0.000 0.246 347 V C 2.207 178.331 176.094 0.049 0.000 1.049 347 V CA 2.330 64.650 62.300 0.033 0.000 1.024 347 V CB -0.924 30.913 31.823 0.023 0.000 0.648 347 V HN 0.501 nan 8.190 nan 0.000 0.447 348 D N -0.051 120.386 120.400 0.063 0.000 2.123 348 D HA -0.187 4.469 4.640 0.027 0.000 0.196 348 D C 2.112 178.468 176.300 0.094 0.000 0.992 348 D CA 1.490 55.544 54.000 0.089 0.000 0.833 348 D CB -0.522 40.331 40.800 0.089 0.000 0.954 348 D HN 0.517 nan 8.370 nan 0.000 0.455 349 N N 0.344 119.093 118.700 0.083 0.000 2.244 349 N HA -0.116 4.640 4.740 0.027 0.000 0.183 349 N C 1.714 177.261 175.510 0.062 0.000 1.016 349 N CA 0.985 54.087 53.050 0.086 0.000 0.866 349 N CB 0.175 38.716 38.487 0.090 0.000 0.980 349 N HN 0.044 nan 8.380 nan 0.000 0.430 350 A N 1.376 124.225 122.820 0.048 0.000 1.902 350 A HA -0.069 4.267 4.320 0.027 0.000 0.217 350 A C 2.194 179.776 177.584 -0.002 0.000 1.181 350 A CA 0.864 52.916 52.037 0.024 0.000 0.623 350 A CB -0.554 18.463 19.000 0.028 0.000 0.818 350 A HN 0.317 nan 8.150 nan 0.000 0.443 351 I N -0.280 120.289 120.570 -0.002 0.000 2.252 351 I HA -0.238 3.948 4.170 0.027 0.000 0.245 351 I C 2.941 178.977 176.117 -0.135 0.000 1.102 351 I CA 0.958 62.220 61.300 -0.065 0.000 1.385 351 I CB -0.287 37.699 38.000 -0.023 0.000 1.064 351 I HN 0.345 nan 8.210 nan 0.000 0.414 352 A N 0.867 123.677 122.820 -0.017 0.000 1.902 352 A HA -0.210 4.125 4.320 0.027 0.000 0.217 352 A C 2.126 179.715 177.584 0.009 0.000 1.181 352 A CA 1.782 53.831 52.037 0.021 0.000 0.623 352 A CB -0.704 18.395 19.000 0.165 0.000 0.818 352 A HN 0.425 nan 8.150 nan 0.000 0.443 353 N N 0.315 119.047 118.700 0.054 0.000 2.120 353 N HA -0.138 4.618 4.740 0.027 0.000 0.188 353 N C 1.993 177.524 175.510 0.035 0.000 1.024 353 N CA 1.419 54.535 53.050 0.111 0.000 0.852 353 N CB -0.406 38.110 38.487 0.047 0.000 1.003 353 N HN 0.473 nan 8.380 nan 0.000 0.424 354 A N 0.896 123.689 122.820 -0.044 0.000 1.908 354 A HA -0.106 4.230 4.320 0.027 0.000 0.218 354 A C 2.542 180.062 177.584 -0.106 0.000 1.181 354 A CA 1.469 53.462 52.037 -0.073 0.000 0.627 354 A CB -0.655 18.289 19.000 -0.093 0.000 0.818 354 A HN 0.119 nan 8.150 nan 0.000 0.445 355 V N -0.238 119.560 119.914 -0.194 0.000 2.300 355 V HA -0.173 3.963 4.120 0.027 0.000 0.241 355 V C 2.359 178.359 176.094 -0.157 0.000 1.034 355 V CA 2.149 64.304 62.300 -0.240 0.000 1.021 355 V CB -0.643 30.855 31.823 -0.542 0.000 0.662 355 V HN 0.542 nan 8.190 nan 0.000 0.458 356 K N -0.665 119.641 120.400 -0.156 0.000 2.148 356 K HA -0.113 4.223 4.320 0.027 0.000 0.204 356 K C 1.885 178.269 176.600 -0.360 0.000 1.050 356 K CA 1.700 57.842 56.287 -0.241 0.000 0.942 356 K CB -0.134 32.196 32.500 -0.283 0.000 0.724 356 K HN 0.616 nan 8.250 nan 0.000 0.446 357 H N -2.046 117.002 119.070 -0.038 0.000 2.695 357 H HA 0.142 4.713 4.556 0.026 0.000 0.267 357 H C 1.865 177.166 175.328 -0.044 0.000 0.973 357 H CA 0.468 56.495 56.048 -0.036 0.000 1.223 357 H CB 0.761 30.500 29.762 -0.037 0.000 1.442 357 H HN 0.224 nan 8.280 nan 0.000 0.478 358 G N -0.520 108.305 108.800 0.043 0.000 2.887 358 G HA2 0.226 4.202 3.960 0.027 0.000 0.211 358 G HA3 0.226 4.202 3.960 0.027 0.000 0.211 358 G C 1.190 176.077 174.900 -0.022 0.000 1.152 358 G CA 0.252 45.353 45.100 0.002 0.000 0.769 358 G HN 0.554 nan 8.290 nan 0.000 0.541 359 G N -0.093 108.684 108.800 -0.039 0.000 2.225 359 G HA2 0.074 4.050 3.960 0.027 0.000 0.267 359 G HA3 0.074 4.050 3.960 0.027 0.000 0.267 359 G C 0.600 175.469 174.900 -0.051 0.000 1.024 359 G CA 0.411 45.483 45.100 -0.047 0.000 0.784 359 G HN 1.363 nan 8.290 nan 0.000 0.507 360 A N -0.443 122.337 122.820 -0.068 0.000 2.531 360 A HA 0.599 4.935 4.320 0.027 0.000 0.236 360 A C 1.534 179.075 177.584 -0.072 0.000 1.062 360 A CA 1.507 53.502 52.037 -0.070 0.000 0.760 360 A CB 0.281 19.229 19.000 -0.087 0.000 0.995 360 A HN 1.542 nan 8.150 nan 0.000 0.501 361 T N -0.106 114.417 114.554 -0.051 0.000 3.003 361 T HA 0.367 4.733 4.350 0.027 0.000 0.261 361 T C 0.101 174.778 174.700 -0.038 0.000 1.003 361 T CA -0.125 61.951 62.100 -0.040 0.000 0.917 361 T CB 0.147 69.000 68.868 -0.025 0.000 1.084 361 T HN 0.539 nan 8.240 nan 0.000 0.522 362 L N 2.091 123.289 121.223 -0.043 0.000 2.439 362 L HA 0.728 5.084 4.340 0.027 0.000 0.270 362 L C -1.846 174.997 176.870 -0.045 0.000 0.972 362 L CA -0.861 53.956 54.840 -0.037 0.000 0.836 362 L CB 1.970 44.013 42.059 -0.028 0.000 1.255 362 L HN -0.021 nan 8.230 nan 0.000 0.404 363 V N 4.846 124.733 119.914 -0.045 0.000 2.656 363 V HA 0.513 4.648 4.120 0.027 0.000 0.307 363 V C -0.541 175.535 176.094 -0.030 0.000 1.051 363 V CA -0.602 61.672 62.300 -0.043 0.000 0.893 363 V CB 2.320 34.108 31.823 -0.059 0.000 0.999 363 V HN 0.751 nan 8.190 nan 0.000 0.426 364 Q N 4.147 123.933 119.800 -0.023 0.000 2.330 364 Q HA 0.653 5.009 4.340 0.027 0.000 0.269 364 Q C -1.389 174.605 176.000 -0.010 0.000 1.022 364 Q CA -0.555 55.239 55.803 -0.015 0.000 0.796 364 Q CB 2.656 31.387 28.738 -0.013 0.000 1.271 364 Q HN 0.597 nan 8.270 nan 0.000 0.450 365 L N 1.579 122.800 121.223 -0.005 0.000 2.325 365 L HA 0.661 5.017 4.340 0.027 0.000 0.279 365 L C 0.078 176.949 176.870 0.002 0.000 1.054 365 L CA -0.539 54.301 54.840 0.001 0.000 0.804 365 L CB 1.372 43.436 42.059 0.008 0.000 1.200 365 L HN 0.654 nan 8.230 nan 0.000 0.436 366 S N 0.905 116.607 115.700 0.002 0.000 2.579 366 S HA 0.916 5.402 4.470 0.027 0.000 0.272 366 S C -1.028 173.572 174.600 -0.000 0.000 1.141 366 S CA -0.782 57.419 58.200 0.002 0.000 0.843 366 S CB 2.251 65.452 63.200 0.001 0.000 1.122 366 S HN 0.832 nan 8.310 nan 0.000 0.468 367 A N 1.086 123.906 122.820 -0.000 0.000 2.398 367 A HA 0.770 5.106 4.320 0.027 0.000 0.301 367 A C -1.286 176.296 177.584 -0.002 0.000 1.041 367 A CA -0.756 51.279 52.037 -0.003 0.000 0.711 367 A CB 1.579 20.577 19.000 -0.004 0.000 1.240 367 A HN 1.103 nan 8.150 nan 0.000 0.420 368 V N 2.308 122.220 119.914 -0.003 0.000 2.444 368 V HA 0.469 4.605 4.120 0.027 0.000 0.294 368 V C 0.244 176.337 176.094 -0.002 0.000 1.022 368 V CA -0.450 61.849 62.300 -0.002 0.000 0.850 368 V CB 1.706 33.528 31.823 -0.001 0.000 0.992 368 V HN 0.933 nan 8.190 nan 0.000 0.426 369 S N 3.274 118.974 115.700 -0.001 0.000 2.610 369 S HA 0.822 5.308 4.470 0.027 0.000 0.273 369 S C 0.139 174.739 174.600 0.000 0.000 1.274 369 S CA -0.451 57.749 58.200 -0.000 0.000 1.023 369 S CB 1.587 64.788 63.200 0.001 0.000 0.962 369 S HN 1.080 nan 8.310 nan 0.000 0.523 370 S N 1.093 116.794 115.700 0.001 0.000 2.643 370 S HA 0.445 4.931 4.470 0.027 0.000 0.270 370 S C 0.262 174.864 174.600 0.003 0.000 1.166 370 S CA -1.085 57.115 58.200 0.001 0.000 0.815 370 S CB 0.898 64.098 63.200 0.001 0.000 1.139 370 S HN 0.548 nan 8.310 nan 0.000 0.472 371 R N 0.204 120.706 120.500 0.003 0.000 2.127 371 R HA -0.018 4.338 4.340 0.027 0.000 0.238 371 R C 2.342 178.645 176.300 0.005 0.000 1.134 371 R CA 1.558 57.660 56.100 0.004 0.000 0.975 371 R CB -0.803 29.498 30.300 0.003 0.000 0.865 371 R HN 0.750 nan 8.270 nan 0.000 0.447 372 A N 0.182 123.004 122.820 0.004 0.000 2.014 372 A HA 0.175 4.511 4.320 0.027 0.000 0.218 372 A C 1.207 178.795 177.584 0.007 0.000 1.163 372 A CA 1.493 53.532 52.037 0.005 0.000 0.652 372 A CB -0.019 18.982 19.000 0.002 0.000 0.808 372 A HN 0.499 nan 8.150 nan 0.000 0.449 373 G N -2.531 106.272 108.800 0.005 0.000 2.384 373 G HA2 0.311 4.287 3.960 0.027 0.000 0.113 373 G HA3 0.311 4.287 3.960 0.027 0.000 0.113 373 G C -0.825 174.075 174.900 0.000 0.000 1.224 373 G CA 0.147 45.251 45.100 0.006 0.000 1.126 373 G HN 1.089 nan 8.290 nan 0.000 0.461 374 V N 0.812 120.724 119.914 -0.005 0.000 2.735 374 V HA 0.789 4.925 4.120 0.027 0.000 0.310 374 V C -0.986 175.100 176.094 -0.014 0.000 1.061 374 V CA -0.354 61.940 62.300 -0.010 0.000 0.913 374 V CB 1.743 33.557 31.823 -0.016 0.000 1.005 374 V HN 0.885 nan 8.190 nan 0.000 0.428 375 E N 5.591 125.784 120.200 -0.012 0.000 2.102 375 E HA 0.487 4.853 4.350 0.027 0.000 0.263 375 E C -1.165 175.428 176.600 -0.012 0.000 0.894 375 E CA -0.523 55.870 56.400 -0.012 0.000 0.746 375 E CB 1.166 30.862 29.700 -0.007 0.000 1.129 375 E HN 0.691 nan 8.360 nan 0.000 0.416 376 I N 3.532 124.092 120.570 -0.016 0.000 2.331 376 I HA 0.428 4.614 4.170 0.027 0.000 0.292 376 I C -0.050 176.065 176.117 -0.004 0.000 0.998 376 I CA -0.402 60.890 61.300 -0.013 0.000 1.267 376 I CB 1.619 39.605 38.000 -0.024 0.000 1.386 376 I HN 0.501 nan 8.210 nan 0.000 0.476 377 A N 7.336 130.156 122.820 0.000 0.000 2.355 377 A HA 0.846 5.182 4.320 0.027 0.000 0.317 377 A C -0.878 176.709 177.584 0.005 0.000 1.094 377 A CA -0.454 51.587 52.037 0.006 0.000 0.764 377 A CB 0.838 19.841 19.000 0.005 0.000 1.230 377 A HN 0.568 nan 8.150 nan 0.000 0.448 378 I N 2.175 122.750 120.570 0.008 0.000 2.382 378 I HA 0.302 4.488 4.170 0.027 0.000 0.285 378 I C -0.902 175.213 176.117 -0.004 0.000 1.007 378 I CA 0.143 61.444 61.300 0.001 0.000 1.142 378 I CB 1.630 39.632 38.000 0.003 0.000 1.289 378 I HN 0.560 nan 8.210 nan 0.000 0.453 379 D N 4.616 125.011 120.400 -0.009 0.000 2.168 379 D HA 0.553 5.209 4.640 0.027 0.000 0.246 379 D C -0.878 175.409 176.300 -0.022 0.000 1.050 379 D CA -0.222 53.770 54.000 -0.013 0.000 0.857 379 D CB 1.315 42.109 40.800 -0.010 0.000 1.169 379 D HN 0.637 nan 8.370 nan 0.000 0.453 380 D N -0.785 119.599 120.400 -0.026 0.000 2.552 380 D HA 0.237 4.893 4.640 0.027 0.000 0.239 380 D C -0.321 175.961 176.300 -0.030 0.000 1.139 380 D CA -0.901 53.079 54.000 -0.035 0.000 0.914 380 D CB 0.744 41.516 40.800 -0.047 0.000 1.461 380 D HN 0.161 nan 8.370 nan 0.000 0.462 381 N N 0.130 118.811 118.700 -0.032 0.000 2.327 381 N HA 0.196 4.952 4.740 0.027 0.000 0.231 381 N C 0.452 175.945 175.510 -0.028 0.000 1.130 381 N CA -0.463 52.571 53.050 -0.027 0.000 0.845 381 N CB 0.324 38.796 38.487 -0.025 0.000 1.073 381 N HN 0.506 nan 8.380 nan 0.000 0.496 382 G N 0.407 109.188 108.800 -0.032 0.000 2.494 382 G HA2 0.188 4.164 3.960 0.027 0.000 0.270 382 G HA3 0.188 4.164 3.960 0.027 0.000 0.270 382 G C 0.823 175.708 174.900 -0.024 0.000 1.423 382 G CA 0.116 45.197 45.100 -0.031 0.000 1.055 382 G HN 0.293 nan 8.290 nan 0.000 0.536 383 S N -1.380 114.307 115.700 -0.021 0.000 2.522 383 S HA 0.367 4.853 4.470 0.027 0.000 0.227 383 S C 1.381 175.968 174.600 -0.022 0.000 0.986 383 S CA 0.829 59.018 58.200 -0.018 0.000 0.929 383 S CB -0.690 62.502 63.200 -0.013 0.000 0.769 383 S HN 2.346 nan 8.310 nan 0.000 0.529 384 G N -0.049 108.734 108.800 -0.028 0.000 2.698 384 G HA2 -0.051 3.925 3.960 0.027 0.000 0.225 384 G HA3 -0.051 3.925 3.960 0.027 0.000 0.225 384 G C -0.900 173.972 174.900 -0.046 0.000 1.345 384 G CA -0.542 44.537 45.100 -0.034 0.000 0.871 384 G HN 1.034 nan 8.290 nan 0.000 0.540 385 V N 1.491 121.372 119.914 -0.054 0.000 2.577 385 V HA 0.576 4.712 4.120 0.027 0.000 0.303 385 V C -1.993 174.069 176.094 -0.053 0.000 1.042 385 V CA -1.082 61.175 62.300 -0.071 0.000 0.872 385 V CB 2.019 33.773 31.823 -0.114 0.000 0.998 385 V HN 0.791 nan 8.190 nan 0.000 0.423 386 P HA 0.147 nan 4.420 nan 0.000 0.268 386 P C 0.916 178.197 177.300 -0.031 0.000 1.205 386 P CA -0.059 63.021 63.100 -0.033 0.000 0.771 386 P CB 0.840 32.523 31.700 -0.029 0.000 0.858 387 E N 2.324 122.513 120.200 -0.019 0.000 2.136 387 E HA -0.241 4.125 4.350 0.027 0.000 0.202 387 E C 1.919 178.512 176.600 -0.011 0.000 1.019 387 E CA 1.867 58.261 56.400 -0.010 0.000 0.819 387 E CB -0.719 28.979 29.700 -0.002 0.000 0.739 387 E HN 0.697 nan 8.360 nan 0.000 0.458 388 G N -0.064 108.728 108.800 -0.014 0.000 2.509 388 G HA2 -0.241 3.735 3.960 0.027 0.000 0.218 388 G HA3 -0.241 3.735 3.960 0.027 0.000 0.218 388 G C 1.303 176.191 174.900 -0.021 0.000 1.124 388 G CA 0.658 45.751 45.100 -0.013 0.000 0.776 388 G HN 0.333 nan 8.290 nan 0.000 0.547 389 E N -0.618 119.561 120.200 -0.036 0.000 2.498 389 E HA 0.153 4.519 4.350 0.027 0.000 0.203 389 E C 2.345 178.894 176.600 -0.084 0.000 1.013 389 E CA -0.401 55.966 56.400 -0.056 0.000 0.927 389 E CB 0.221 29.881 29.700 -0.065 0.000 1.012 389 E HN 0.300 nan 8.360 nan 0.000 0.482 390 R N 0.156 120.616 120.500 -0.067 0.000 2.120 390 R HA -0.138 4.218 4.340 0.027 0.000 0.234 390 R C 2.105 178.374 176.300 -0.051 0.000 1.123 390 R CA 1.318 57.360 56.100 -0.097 0.000 0.975 390 R CB -0.008 30.291 30.300 -0.003 0.000 0.866 390 R HN 0.227 nan 8.270 nan 0.000 0.446 391 Q N 0.008 119.817 119.800 0.015 0.000 2.020 391 Q HA -0.107 4.249 4.340 0.027 0.000 0.198 391 Q C 2.324 178.339 176.000 0.024 0.000 0.974 391 Q CA 1.491 57.334 55.803 0.067 0.000 0.829 391 Q CB -0.283 28.483 28.738 0.045 0.000 0.894 391 Q HN 0.208 nan 8.270 nan 0.000 0.433 392 V N 0.512 120.413 119.914 -0.022 0.000 2.282 392 V HA -0.250 3.886 4.120 0.027 0.000 0.249 392 V C 2.129 178.175 176.094 -0.079 0.000 1.057 392 V CA 1.890 64.167 62.300 -0.039 0.000 1.032 392 V CB -0.409 31.389 31.823 -0.042 0.000 0.645 392 V HN 0.230 nan 8.190 nan 0.000 0.447 393 V N -0.271 119.552 119.914 -0.151 0.000 2.332 393 V HA -0.236 3.900 4.120 0.027 0.000 0.248 393 V C 2.281 178.204 176.094 -0.284 0.000 1.055 393 V CA 2.639 64.780 62.300 -0.265 0.000 1.038 393 V CB -0.909 30.684 31.823 -0.384 0.000 0.651 393 V HN 0.601 nan 8.190 nan 0.000 0.450 394 F N 0.288 120.174 119.950 -0.106 0.000 2.604 394 F HA -0.007 4.536 4.527 0.027 0.000 0.298 394 F C 2.209 177.903 175.800 -0.177 0.000 1.131 394 F CA 0.841 58.763 58.000 -0.130 0.000 1.457 394 F CB -0.376 38.569 39.000 -0.092 0.000 1.095 394 F HN 0.283 nan 8.300 nan 0.000 0.574 395 E N -0.597 119.602 120.200 -0.002 0.000 2.447 395 E HA 0.020 4.386 4.350 0.027 0.000 0.195 395 E C 1.015 177.520 176.600 -0.158 0.000 1.028 395 E CA -0.099 56.258 56.400 -0.073 0.000 0.876 395 E CB 0.330 30.022 29.700 -0.014 0.000 0.885 395 E HN 0.110 nan 8.360 nan 0.000 0.500 396 R N 0.898 121.297 120.500 -0.168 0.000 2.368 396 R HA 0.231 4.587 4.340 0.027 0.000 0.302 396 R C -1.096 175.061 176.300 -0.237 0.000 1.002 396 R CA -0.380 55.641 56.100 -0.131 0.000 0.929 396 R CB 0.492 30.738 30.300 -0.090 0.000 1.073 396 R HN -0.146 nan 8.270 nan 0.000 0.464 397 F N 1.938 121.888 119.950 -0.000 0.000 2.420 397 F HA 0.150 4.691 4.527 0.024 0.000 0.352 397 F C 1.361 177.156 175.800 -0.008 0.000 1.108 397 F CA 0.256 58.260 58.000 0.008 0.000 1.162 397 F CB 1.524 40.536 39.000 0.020 0.000 1.118 397 F HN 0.485 nan 8.300 nan 0.000 0.510 411 G N 3.912 112.541 108.800 -0.284 0.000 2.668 411 G HA2 0.552 4.528 3.960 0.027 0.000 0.284 411 G HA3 0.552 4.528 3.960 0.027 0.000 0.284 411 G C -0.698 174.108 174.900 -0.155 0.000 1.456 411 G CA -0.303 44.680 45.100 -0.195 0.000 1.214 411 G HN 0.460 nan 8.290 nan 0.000 0.568 412 L N 2.458 123.566 121.223 -0.192 0.000 3.110 412 L HA 0.238 4.594 4.340 0.027 0.000 0.266 412 L C 2.178 179.044 176.870 -0.007 0.000 1.257 412 L CA -0.106 54.679 54.840 -0.091 0.000 1.038 412 L CB 0.908 42.852 42.059 -0.191 0.000 1.395 412 L HN 0.653 nan 8.230 nan 0.000 0.566 413 A N 0.331 123.007 122.820 -0.241 0.000 1.972 413 A HA -0.139 4.197 4.320 0.027 0.000 0.219 413 A C 2.123 179.555 177.584 -0.253 0.000 1.169 413 A CA 1.354 53.134 52.037 -0.428 0.000 0.635 413 A CB -0.266 17.967 19.000 -1.279 0.000 0.810 413 A HN 0.442 nan 8.150 nan 0.000 0.446 414 L N -0.527 120.636 121.223 -0.099 0.000 2.083 414 L HA -0.181 4.175 4.340 0.027 0.000 0.209 414 L C 2.522 179.440 176.870 0.081 0.000 1.083 414 L CA 1.161 56.063 54.840 0.104 0.000 0.752 414 L CB -0.550 41.610 42.059 0.168 0.000 0.899 414 L HN 0.278 nan 8.230 nan 0.000 0.433 415 V N -0.051 119.913 119.914 0.082 0.000 2.295 415 V HA -0.286 3.850 4.120 0.027 0.000 0.246 415 V C 2.753 178.870 176.094 0.037 0.000 1.049 415 V CA 1.838 64.193 62.300 0.091 0.000 1.024 415 V CB -1.029 30.893 31.823 0.167 0.000 0.648 415 V HN 0.480 nan 8.190 nan 0.000 0.447 416 A N -0.281 122.551 122.820 0.019 0.000 1.902 416 A HA -0.312 4.024 4.320 0.027 0.000 0.217 416 A C 2.311 179.866 177.584 -0.048 0.000 1.181 416 A CA 2.168 54.134 52.037 -0.118 0.000 0.623 416 A CB -0.617 18.292 19.000 -0.153 0.000 0.818 416 A HN 0.651 nan 8.150 nan 0.000 0.443 417 Q N -1.024 118.778 119.800 0.004 0.000 2.061 417 Q HA -0.262 4.094 4.340 0.027 0.000 0.204 417 Q C 2.012 178.056 176.000 0.074 0.000 0.984 417 Q CA 1.825 57.657 55.803 0.048 0.000 0.846 417 Q CB -0.237 28.560 28.738 0.098 0.000 0.902 417 Q HN 0.637 nan 8.270 nan 0.000 0.421 418 Q N -0.029 119.825 119.800 0.091 0.000 2.123 418 Q HA -0.050 4.306 4.340 0.027 0.000 0.199 418 Q C 2.104 178.224 176.000 0.200 0.000 0.966 418 Q CA 1.261 57.157 55.803 0.156 0.000 0.845 418 Q CB -0.412 28.405 28.738 0.132 0.000 0.907 418 Q HN 0.518 nan 8.270 nan 0.000 0.439 419 A N 1.129 123.993 122.820 0.073 0.000 1.917 419 A HA -0.279 4.057 4.320 0.027 0.000 0.219 419 A C 2.132 179.760 177.584 0.073 0.000 1.182 419 A CA 1.895 53.956 52.037 0.040 0.000 0.633 419 A CB -0.552 18.414 19.000 -0.057 0.000 0.819 419 A HN 0.358 nan 8.150 nan 0.000 0.448 420 Q N -0.631 119.192 119.800 0.039 0.000 2.119 420 Q HA 0.024 4.380 4.340 0.027 0.000 0.201 420 Q C 1.971 178.002 176.000 0.052 0.000 0.972 420 Q CA 1.184 57.004 55.803 0.029 0.000 0.847 420 Q CB -0.286 28.454 28.738 0.003 0.000 0.903 420 Q HN 0.687 nan 8.270 nan 0.000 0.433 421 L N -0.414 120.852 121.223 0.072 0.000 2.265 421 L HA -0.196 4.160 4.340 0.027 0.000 0.215 421 L C 1.044 177.886 176.870 -0.048 0.000 1.117 421 L CA 0.990 55.837 54.840 0.012 0.000 0.782 421 L CB -0.141 41.913 42.059 -0.009 0.000 0.914 421 L HN 0.331 nan 8.230 nan 0.000 0.441 422 H N -0.957 118.161 119.070 0.079 0.000 2.520 422 H HA 0.231 4.805 4.556 0.031 0.000 0.284 422 H C 1.436 176.802 175.328 0.062 0.000 1.037 422 H CA 0.422 56.530 56.048 0.100 0.000 1.168 422 H CB 0.331 30.116 29.762 0.040 0.000 1.497 422 H HN 0.250 nan 8.280 nan 0.000 0.547 423 G N 0.059 108.924 108.800 0.107 0.000 2.153 423 G HA2 -0.232 3.744 3.960 0.027 0.000 0.252 423 G HA3 -0.232 3.744 3.960 0.027 0.000 0.252 423 G C 0.614 175.542 174.900 0.046 0.000 0.994 423 G CA 0.312 45.447 45.100 0.058 0.000 0.698 423 G HN 0.768 nan 8.290 nan 0.000 0.521 424 G N -1.624 107.207 108.800 0.051 0.000 3.209 424 G HA2 0.983 4.959 3.960 0.027 0.000 0.236 424 G HA3 0.983 4.959 3.960 0.027 0.000 0.236 424 G C -0.166 174.719 174.900 -0.025 0.000 1.329 424 G CA 0.650 45.759 45.100 0.015 0.000 1.015 424 G HN 1.463 nan 8.290 nan 0.000 0.571 425 T N -3.440 111.081 114.554 -0.055 0.000 2.896 425 T HA 0.753 5.119 4.350 0.027 0.000 0.297 425 T C -0.721 173.888 174.700 -0.152 0.000 1.108 425 T CA -0.253 61.780 62.100 -0.113 0.000 1.004 425 T CB 1.868 70.676 68.868 -0.100 0.000 1.159 425 T HN 1.565 nan 8.240 nan 0.000 0.499 426 A N 1.564 124.209 122.820 -0.291 0.000 2.343 426 A HA 0.886 5.222 4.320 0.027 0.000 0.316 426 A C 0.020 177.321 177.584 -0.470 0.000 1.104 426 A CA -0.608 51.225 52.037 -0.341 0.000 0.768 426 A CB 1.215 19.953 19.000 -0.437 0.000 1.213 426 A HN 1.732 nan 8.150 nan 0.000 0.456 427 S N 1.871 117.519 115.700 -0.087 0.000 2.569 427 S HA 0.806 5.291 4.470 0.027 0.000 0.280 427 S C -1.056 173.723 174.600 0.298 0.000 1.111 427 S CA -0.655 57.601 58.200 0.093 0.000 0.887 427 S CB 1.054 64.264 63.200 0.017 0.000 1.095 427 S HN 0.639 nan 8.310 nan 0.000 0.476 428 L N 1.737 123.153 121.223 0.321 0.000 2.317 428 L HA 0.668 5.024 4.340 0.027 0.000 0.281 428 L C 0.183 177.099 176.870 0.077 0.000 1.024 428 L CA -0.292 54.640 54.840 0.153 0.000 0.810 428 L CB 1.639 43.723 42.059 0.042 0.000 1.240 428 L HN 0.825 nan 8.230 nan 0.000 0.427 429 E N 1.540 121.766 120.200 0.044 0.000 2.431 429 E HA 0.428 4.794 4.350 0.027 0.000 0.268 429 E C -1.240 175.365 176.600 0.008 0.000 0.953 429 E CA -1.117 55.298 56.400 0.024 0.000 0.810 429 E CB 1.610 31.324 29.700 0.022 0.000 1.369 429 E HN 0.448 nan 8.360 nan 0.000 0.440 430 N N 0.524 119.226 118.700 0.003 0.000 2.473 430 N HA 0.191 4.947 4.740 0.027 0.000 0.291 430 N C -0.987 174.521 175.510 -0.003 0.000 1.083 430 N CA -0.221 52.827 53.050 -0.004 0.000 0.951 430 N CB 1.832 40.316 38.487 -0.005 0.000 1.164 430 N HN 0.210 nan 8.380 nan 0.000 0.480 431 S N 1.110 116.806 115.700 -0.007 0.000 2.508 431 S HA 0.360 4.846 4.470 0.027 0.000 0.284 431 S C -1.541 173.055 174.600 -0.008 0.000 1.192 431 S CA -1.618 56.577 58.200 -0.007 0.000 1.070 431 S CB 0.922 64.115 63.200 -0.011 0.000 1.004 431 S HN 0.245 nan 8.310 nan 0.000 0.493 432 P HA -0.078 nan 4.420 nan 0.000 0.218 432 P C 1.008 178.303 177.300 -0.008 0.000 1.146 432 P CA 1.083 64.179 63.100 -0.006 0.000 0.813 432 P CB 0.032 31.729 31.700 -0.005 0.000 0.778 433 L N -3.033 118.184 121.223 -0.010 0.000 2.465 433 L HA 0.043 4.399 4.340 0.027 0.000 0.224 433 L C 1.914 178.775 176.870 -0.014 0.000 1.145 433 L CA 1.190 56.022 54.840 -0.013 0.000 0.834 433 L CB -0.869 41.181 42.059 -0.016 0.000 0.944 433 L HN 0.192 nan 8.230 nan 0.000 0.451 434 G N -1.134 107.658 108.800 -0.013 0.000 2.391 434 G HA2 -0.198 3.778 3.960 0.027 0.000 0.204 434 G HA3 -0.198 3.778 3.960 0.027 0.000 0.204 434 G C 0.589 175.479 174.900 -0.017 0.000 1.012 434 G CA -0.202 44.890 45.100 -0.014 0.000 0.651 434 G HN 0.466 nan 8.290 nan 0.000 0.494 435 G N 0.547 109.336 108.800 -0.020 0.000 3.022 435 G HA2 0.770 4.746 3.960 0.027 0.000 0.157 435 G HA3 0.770 4.746 3.960 0.027 0.000 0.157 435 G C 0.552 175.438 174.900 -0.024 0.000 1.468 435 G CA 0.651 45.737 45.100 -0.023 0.000 1.058 435 G HN 1.520 nan 8.290 nan 0.000 0.581 436 A N -0.817 121.985 122.820 -0.029 0.000 2.286 436 A HA 0.702 5.038 4.320 0.027 0.000 0.286 436 A C 0.233 177.806 177.584 -0.018 0.000 1.097 436 A CA -0.488 51.531 52.037 -0.029 0.000 0.821 436 A CB 0.655 19.627 19.000 -0.047 0.000 1.076 436 A HN 0.651 nan 8.150 nan 0.000 0.490 437 R N 2.001 122.498 120.500 -0.006 0.000 2.412 437 R HA 0.473 4.829 4.340 0.027 0.000 0.304 437 R C -1.852 174.462 176.300 0.024 0.000 1.066 437 R CA -0.567 55.536 56.100 0.005 0.000 0.923 437 R CB 0.701 31.004 30.300 0.005 0.000 1.156 437 R HN 0.594 nan 8.270 nan 0.000 0.513 438 L N 5.310 126.551 121.223 0.030 0.000 2.290 438 L HA 0.416 4.772 4.340 0.027 0.000 0.284 438 L C -1.261 175.649 176.870 0.066 0.000 1.078 438 L CA -0.179 54.705 54.840 0.073 0.000 0.815 438 L CB 1.690 43.791 42.059 0.070 0.000 1.162 438 L HN 0.419 nan 8.230 nan 0.000 0.435 439 V N 6.831 126.791 119.914 0.078 0.000 2.444 439 V HA 0.421 4.557 4.120 0.027 0.000 0.294 439 V C -0.180 175.923 176.094 0.015 0.000 1.022 439 V CA -0.628 61.694 62.300 0.035 0.000 0.850 439 V CB 1.606 33.443 31.823 0.024 0.000 0.992 439 V HN 0.612 nan 8.190 nan 0.000 0.426 440 L N 5.807 127.028 121.223 -0.003 0.000 2.287 440 L HA 0.599 4.955 4.340 0.027 0.000 0.287 440 L C -0.018 176.832 176.870 -0.033 0.000 1.022 440 L CA -0.459 54.364 54.840 -0.029 0.000 0.814 440 L CB 1.296 43.334 42.059 -0.035 0.000 1.217 440 L HN 0.597 nan 8.230 nan 0.000 0.420 441 R N 5.730 126.208 120.500 -0.037 0.000 2.288 441 R HA 0.564 4.920 4.340 0.027 0.000 0.326 441 R C -1.270 175.016 176.300 -0.023 0.000 0.959 441 R CA -0.546 55.538 56.100 -0.027 0.000 0.834 441 R CB 1.350 31.636 30.300 -0.023 0.000 1.157 441 R HN 0.507 nan 8.270 nan 0.000 0.470 442 L N 5.014 126.225 121.223 -0.021 0.000 2.322 442 L HA 0.509 4.865 4.340 0.027 0.000 0.281 442 L C -2.031 174.848 176.870 0.014 0.000 1.014 442 L CA -2.459 52.378 54.840 -0.005 0.000 0.815 442 L CB 1.912 43.945 42.059 -0.043 0.000 1.247 442 L HN 0.312 nan 8.230 nan 0.000 0.421 443 P HA 0.059 nan 4.420 nan 0.000 0.268 443 P C 0.029 177.353 177.300 0.041 0.000 1.205 443 P CA -0.065 63.055 63.100 0.034 0.000 0.771 443 P CB 0.836 32.560 31.700 0.040 0.000 0.858 444 G N 3.344 112.161 108.800 0.029 0.000 2.616 444 G HA2 0.445 4.421 3.960 0.027 0.000 0.268 444 G HA3 0.445 4.421 3.960 0.027 0.000 0.268 444 G C -2.019 172.904 174.900 0.038 0.000 1.213 444 G CA -0.805 44.312 45.100 0.030 0.000 0.926 444 G HN 0.420 nan 8.290 nan 0.000 0.523 445 P HA 0.000 nan 4.420 nan 0.000 0.216 445 P CA 0.000 63.124 63.100 0.041 0.000 0.800 445 P CB 0.000 31.725 31.700 0.042 0.000 0.726